============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 6 1.000 1.206 56.628 21.923 -99.200 -91.000 TYR 14 0.840 10.751 63.893 19.287 -99.200 -91.000 TRP 33 1.040 -14.077 75.670 24.065 -99.200 -91.000 TRP6 33 1.020 -14.849 73.483 24.514 -99.200 -91.000 TRP 37 1.040 -19.865 79.990 25.982 -99.200 -91.000 TRP6 37 1.020 -19.249 77.998 27.092 -99.200 -91.000 TRP 39 1.040 -13.466 88.579 25.180 -99.200 -91.000 TRP6 39 1.020 -11.853 87.248 24.080 -99.200 -91.000 PHE 66 1.000 -11.016 75.287 33.361 -99.200 -91.000 TRP 68 1.040 -9.759 69.865 34.689 -99.200 -91.000 TRP6 68 1.020 -10.608 70.073 32.494 -99.200 -91.000 PHE 70 1.000 -20.205 69.348 37.632 -99.200 -91.000 HIS 80 0.900 -23.678 66.486 21.968 -99.200 -91.000 HIS 84 0.900 -15.273 72.026 29.515 -99.200 -91.000 HIS 86 0.900 -25.130 71.017 34.106 -99.200 -91.000 PHE 88 1.000 -17.835 80.138 32.854 -99.200 -91.000 HIS 100 0.900 -25.457 78.338 25.108 -99.200 -91.000 PHE 107 1.000 -18.926 82.776 20.338 -99.200 -91.000 TYR 117 0.840 -5.954 75.410 15.362 -99.200 -91.000 HIS 123 0.900 4.600 81.616 22.429 -99.200 -91.000 PHE 128 1.000 10.416 79.629 9.838 -99.200 -91.000 PHE 138 1.000 27.362 78.010 8.690 -99.200 -91.000 HIS 152 0.900 24.367 66.475 -12.237 -99.200 -91.000 TYR 153 0.840 23.581 64.967 -3.252 -99.200 -91.000 TRP 168 1.040 21.569 75.000 2.776 -99.200 -91.000 TRP6 168 1.020 23.471 74.628 4.131 -99.200 -91.000 PHE 175 1.000 9.483 84.865 9.608 -99.200 -91.000 PHE 181 1.000 -2.925 80.559 8.258 -99.200 -91.000 PHE 186 1.000 -12.763 85.331 16.566 -99.200 -91.000 PHE 199 1.000 -25.575 85.155 17.871 -99.200 -91.000 PHE 203 1.000 -28.394 91.883 19.008 -99.200 -91.000 PHE 223 1.000 -8.183 85.940 15.254 -99.200 -91.000 PHE 227 1.000 -13.245 82.729 6.884 -99.200 -91.000 TYR 234 0.840 -11.992 77.957 11.002 -99.200 -91.000 PHE 244 1.000 1.770 74.905 0.449 -99.200 -91.000 PHE 266 1.000 29.865 64.820 -0.419 -99.200 -91.000 PHE 335 1.000 20.358 76.403 10.480 -99.200 -91.000 PHE 355 1.000 41.581 67.973 -12.662 -99.200 -91.000 PHE 368 1.000 45.002 76.474 -26.734 -99.200 -91.000 PHE 369 1.000 46.252 76.105 -22.028 -99.200 -91.000 PHE 386 1.000 38.300 79.259 -10.829 -99.200 -91.000 PHE 397 1.000 18.348 86.046 1.154 -99.200 -91.000 TYR 409 0.840 7.561 88.163 12.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yisA1 ALA 2 HA -0.02 -0.04 0.23 -0.75 4.34 3.75 1yisA1 ALA 2 HB3 -0.02 -0.01 0.03 -0.04 1.41 1.37 1yisA1 SER 3 H -0.03 0.14 0.11 -0.55 8.46 8.12 1yisA1 SER 3 HA -0.04 0.13 0.42 -0.75 4.49 4.24 1yisA1 SER 3 HB2 -0.06 0.04 0.07 -0.04 3.95 3.95 1yisA1 SER 3 HB3 -0.05 0.01 0.11 -0.04 3.93 3.96 1yisA1 GLU 4 H -0.04 0.02 -0.25 -0.55 8.60 7.79 1yisA1 GLU 4 HA -0.06 0.13 0.41 -0.75 4.29 4.02 1yisA1 GLU 4 HB2 -0.03 -0.03 -0.01 -0.04 2.09 1.98 1yisA1 GLU 4 HB3 -0.03 0.03 -0.01 -0.04 1.99 1.94 1yisA1 GLU 4 HG2 -0.04 0.02 -0.01 -0.04 2.34 2.27 1yisA1 GLU 4 HG3 -0.05 0.03 -0.01 -0.04 2.34 2.27 1yisA1 ASP 5 H -0.02 0.32 -0.51 -0.55 8.40 7.64 1yisA1 ASP 5 HA -0.01 0.03 0.38 -0.75 4.63 4.28 1yisA1 ASP 5 HB2 -0.01 0.20 0.04 -0.04 2.71 2.89 1yisA1 ASP 5 HB3 -0.00 -0.07 0.09 -0.04 2.70 2.67 1yisA1 LYS 6 H -0.02 0.38 -0.47 -0.55 8.42 7.76 1yisA1 LYS 6 HA 0.03 0.11 0.89 -0.75 4.32 4.60 1yisA1 LYS 6 HB2 -0.01 0.04 0.01 -0.04 1.87 1.86 1yisA1 LYS 6 HB3 0.03 -0.00 0.01 -0.04 1.79 1.79 1yisA1 LYS 6 HG2 -0.00 -0.01 -0.27 -0.04 1.46 1.14 1yisA1 LYS 6 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 1yisA1 LYS 6 HD2 0.02 -0.07 0.07 -0.04 1.69 1.67 1yisA1 LYS 6 HD3 0.01 0.31 0.05 -0.04 1.68 2.02 1yisA1 LYS 6 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1yisA1 LYS 6 HE3 0.00 -0.00 -0.06 -0.04 2.99 2.89 1yisA1 PHE 7 H 0.16 0.06 0.10 -0.55 8.34 8.12 1yisA1 PHE 7 HA -0.03 0.03 0.37 -0.75 4.62 4.23 1yisA1 PHE 7 HB2 -0.03 0.01 0.12 -0.04 3.15 3.21 1yisA1 PHE 7 HB3 -0.03 -0.03 0.07 -0.04 3.06 3.04 1yisA1 PHE 7 HD2 -0.03 -0.01 -0.11 -0.04 7.28 7.09 1yisA1 PHE 7 HE2 -0.03 -0.04 -0.07 -0.04 7.38 7.20 1yisA1 PHE 7 HZ -0.03 -0.06 -0.01 -0.04 7.32 7.17 1yisA1 GLU 8 H -0.85 0.16 0.21 -0.55 8.60 7.57 1yisA1 GLU 8 HA -0.29 0.18 0.90 -0.75 4.29 4.33 1yisA1 GLU 8 HB2 -0.31 -0.05 -0.06 -0.04 2.09 1.63 1yisA1 GLU 8 HB3 -0.23 -0.05 -0.01 -0.04 1.99 1.66 1yisA1 GLU 8 HG2 -0.16 0.39 -0.31 -0.04 2.34 2.23 1yisA1 GLU 8 HG3 -0.15 -0.06 -0.10 -0.04 2.34 1.99 1yisA1 SER 9 H -0.22 0.19 0.12 -0.55 8.46 8.00 1yisA1 SER 9 HA -0.21 0.12 0.56 -0.75 4.49 4.21 1yisA1 SER 9 HB2 -0.06 0.15 0.12 -0.04 3.95 4.11 1yisA1 SER 9 HB3 -0.12 0.04 0.20 -0.04 3.93 4.01 1yisA1 VAL 10 H -0.21 0.25 0.22 -0.55 8.24 7.96 1yisA1 VAL 10 HA -0.31 0.14 0.40 -0.75 4.13 3.61 1yisA1 VAL 10 HB -0.23 0.11 0.12 -0.04 2.12 2.07 1yisA1 VAL 10 HG13 -0.11 0.01 -0.01 -0.04 0.97 0.82 1yisA1 VAL 10 HG23 -0.66 0.00 0.02 -0.04 0.95 0.27 1yisA1 LEU 11 H -0.12 0.08 -0.18 -0.55 8.37 7.60 1yisA1 LEU 11 HA -0.03 0.08 0.45 -0.75 4.35 4.10 1yisA1 LEU 11 HB2 -0.03 -0.06 0.05 -0.04 1.64 1.57 1yisA1 LEU 11 HB3 0.01 0.08 -0.13 -0.04 1.64 1.56 1yisA1 LEU 11 HG 0.06 -0.05 0.00 -0.04 1.64 1.61 1yisA1 LEU 11 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1yisA1 LEU 11 HD23 0.18 0.02 -0.11 -0.04 0.89 0.93 1yisA1 SER 12 H -0.09 0.03 -0.19 -0.55 8.46 7.66 1yisA1 SER 12 HA -0.06 0.11 0.28 -0.75 4.49 4.07 1yisA1 SER 12 HB2 -0.06 0.01 0.04 -0.04 3.95 3.89 1yisA1 SER 12 HB3 -0.10 -0.03 0.09 -0.04 3.93 3.85 1yisA1 THR 13 H -0.16 0.42 -0.18 -0.55 8.28 7.82 1yisA1 THR 13 HA -0.10 0.19 0.65 -0.75 4.39 4.38 1yisA1 THR 13 HB -0.12 -0.00 0.04 -0.04 4.32 4.19 1yisA1 THR 13 HG23 -0.13 -0.01 -0.02 -0.04 1.22 1.02 1yisA1 ARG 14 H -0.22 0.19 -0.35 -0.55 8.46 7.52 1yisA1 ARG 14 HA -0.11 0.27 1.16 -0.75 4.34 4.91 1yisA1 ARG 14 HB2 -0.24 -0.04 -0.07 -0.04 1.90 1.52 1yisA1 ARG 14 HB3 -0.59 0.16 0.24 -0.04 1.80 1.58 1yisA1 ARG 14 HG2 -0.05 0.02 -0.25 -0.04 1.67 1.34 1yisA1 ARG 14 HG3 -0.07 0.01 -0.01 -0.04 1.67 1.57 1yisA1 ARG 14 HD2 -0.13 -0.01 -0.02 -0.04 3.22 3.02 1yisA1 ARG 14 HD3 -0.32 -0.04 -0.01 -0.04 3.22 2.81 1yisA1 TYR 15 H -0.40 0.38 0.28 -0.55 8.29 7.99 1yisA1 TYR 15 HA -0.05 0.11 0.44 -0.75 4.56 4.31 1yisA1 TYR 15 HB2 -0.05 -0.04 0.11 -0.04 3.06 3.03 1yisA1 TYR 15 HB3 -0.05 0.01 0.13 -0.04 2.98 3.02 1yisA1 TYR 15 HD2 -0.05 -0.00 -0.08 -0.04 7.15 6.98 1yisA1 TYR 15 HE2 -0.04 0.00 -0.05 -0.04 6.85 6.72 1yisA1 CYS 16 H -0.00 0.38 -0.22 -0.55 8.50 8.11 1yisA1 CYS 16 HA 0.01 0.19 0.85 -0.75 4.58 4.87 1yisA1 CYS 16 HB2 -0.01 0.06 -0.10 -0.04 2.97 2.88 1yisA1 CYS 16 HB3 -0.01 -0.12 0.12 -0.04 2.97 2.92 1yisA1 LYS 17 H -0.03 0.24 -0.32 -0.55 8.42 7.76 1yisA1 LYS 17 HA -0.05 0.24 0.35 -0.75 4.32 4.10 1yisA1 LYS 17 HB2 -0.04 -0.04 0.03 -0.04 1.87 1.78 1yisA1 LYS 17 HB3 -0.05 0.11 -0.14 -0.04 1.79 1.66 1yisA1 LYS 17 HG2 -0.02 0.13 -0.02 -0.04 1.46 1.50 1yisA1 LYS 17 HG3 -0.02 -0.05 -0.12 -0.04 1.46 1.22 1yisA1 LYS 17 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 1yisA1 LYS 17 HD3 -0.04 0.15 0.08 -0.04 1.68 1.82 1yisA1 LYS 17 HE2 -0.01 0.08 0.03 -0.04 2.99 3.04 1yisA1 LYS 17 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1yisA1 ASN 18 H -0.02 0.06 -0.46 -0.55 8.53 7.57 1yisA1 ASN 18 HA -0.02 0.20 0.78 -0.75 4.76 4.97 1yisA1 ASN 18 HB2 -0.01 0.00 -0.02 -0.04 2.88 2.81 1yisA1 ASN 18 HB3 -0.01 -0.00 0.13 -0.04 2.79 2.87 1yisA1 ASN 18 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.93 1yisA1 ASN 18 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.68 1yisA1 SER 19 H -0.03 0.69 -0.17 -0.55 8.46 8.40 1yisA1 SER 19 HA -0.04 0.24 0.79 -0.75 4.49 4.72 1yisA1 SER 19 HB2 -0.02 0.05 0.08 -0.04 3.95 4.01 1yisA1 SER 19 HB3 -0.03 0.10 0.18 -0.04 3.93 4.14 1yisA1 PRO 20 HA -0.10 0.10 0.49 -0.51 4.44 4.42 1yisA1 PRO 20 HB2 -0.38 0.03 0.07 -0.04 2.28 1.96 1yisA1 PRO 20 HB3 -0.18 0.08 0.13 -0.04 2.02 2.01 1yisA1 PRO 20 HG2 -0.58 0.01 0.06 -0.04 2.03 1.48 1yisA1 PRO 20 HG3 -0.50 0.11 0.10 -0.04 2.03 1.69 1yisA1 PRO 20 HD2 -0.10 0.09 0.28 -0.04 3.68 3.91 1yisA1 PRO 20 HD3 -0.09 0.26 0.22 -0.04 3.65 3.99 1yisA1 LEU 21 H -0.09 0.13 -0.43 -0.55 8.37 7.43 1yisA1 LEU 21 HA -0.03 0.10 0.44 -0.75 4.35 4.10 1yisA1 LEU 21 HB2 -0.03 0.01 0.03 -0.04 1.64 1.60 1yisA1 LEU 21 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.49 1yisA1 LEU 21 HG 0.04 0.00 0.03 -0.04 1.64 1.67 1yisA1 LEU 21 HD13 0.01 0.04 0.02 -0.04 0.93 0.95 1yisA1 LEU 21 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 1yisA1 VAL 22 H -0.05 0.45 -0.29 -0.55 8.24 7.81 1yisA1 VAL 22 HA -0.04 0.01 0.32 -0.75 4.13 3.67 1yisA1 VAL 22 HB -0.05 0.21 0.06 -0.04 2.12 2.30 1yisA1 VAL 22 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.79 1yisA1 VAL 22 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.83 1yisA1 SER 23 H -0.05 0.21 -0.46 -0.55 8.46 7.62 1yisA1 SER 23 HA -0.05 0.06 0.62 -0.75 4.49 4.37 1yisA1 SER 23 HB2 -0.04 0.14 0.14 -0.04 3.95 4.15 1yisA1 SER 23 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.84 1yisA1 ILE 24 H -0.03 0.59 0.11 -0.55 8.25 8.37 1yisA1 ILE 24 HA 0.00 0.03 0.40 -0.75 4.18 3.86 1yisA1 ILE 24 HB 0.01 -0.05 0.17 -0.04 1.89 1.98 1yisA1 ILE 24 HG12 0.05 -0.01 0.02 -0.04 1.49 1.52 1yisA1 ILE 24 HG13 -0.02 0.12 0.09 -0.04 1.21 1.36 1yisA1 ILE 24 HG23 0.08 -0.01 -0.06 -0.04 0.93 0.90 1yisA1 ILE 24 HD13 0.06 -0.03 -0.19 -0.04 0.88 0.67 1yisA1 LEU 25 H -0.01 0.62 -0.24 -0.55 8.37 8.20 1yisA1 LEU 25 HA 0.01 0.14 0.66 -0.75 4.35 4.41 1yisA1 LEU 25 HB2 -0.00 0.08 0.03 -0.04 1.64 1.70 1yisA1 LEU 25 HB3 0.03 -0.07 0.13 -0.04 1.64 1.69 1yisA1 LEU 25 HG 0.05 -0.02 -0.05 -0.04 1.64 1.58 1yisA1 LEU 25 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.87 1yisA1 LEU 25 HD23 0.16 0.01 -0.10 -0.04 0.89 0.91 1yisA1 SER 26 H -0.06 0.38 -0.58 -0.55 8.46 7.65 1yisA1 SER 26 HA -0.10 0.11 0.58 -0.75 4.49 4.32 1yisA1 SER 26 HB2 -0.14 -0.18 0.17 -0.04 3.95 3.76 1yisA1 SER 26 HB3 -0.09 0.33 0.21 -0.04 3.93 4.34 1yisA1 GLU 27 H -0.19 0.18 0.18 -0.55 8.60 8.23 1yisA1 GLU 27 HA -0.22 0.11 0.42 -0.75 4.29 3.86 1yisA1 GLU 27 HB2 -0.20 0.07 0.13 -0.04 2.09 2.05 1yisA1 GLU 27 HB3 -0.36 -0.01 0.14 -0.04 1.99 1.72 1yisA1 GLU 27 HG2 -0.20 -0.00 -0.22 -0.04 2.34 1.87 1yisA1 GLU 27 HG3 -0.13 -0.03 0.03 -0.04 2.34 2.17 1yisA1 THR 28 H -0.22 0.10 -0.15 -0.55 8.28 7.46 1yisA1 THR 28 HA -0.11 0.07 0.38 -0.75 4.39 3.97 1yisA1 THR 28 HB -0.10 0.02 0.06 -0.04 4.32 4.26 1yisA1 THR 28 HG23 -0.13 0.03 -0.12 -0.04 1.22 0.96 1yisA1 ASN 29 H -0.14 0.15 -0.27 -0.55 8.53 7.73 1yisA1 ASN 29 HA -0.08 0.06 0.44 -0.75 4.76 4.42 1yisA1 ASN 29 HB2 -0.06 0.06 0.11 -0.04 2.88 2.96 1yisA1 ASN 29 HB3 -0.08 0.21 0.07 -0.04 2.79 2.95 1yisA1 ASN 29 HD21 0.01 -0.08 0.04 -0.04 7.03 6.95 1yisA1 ASN 29 HD22 -0.02 0.72 0.21 -0.04 7.74 8.61 1yisA1 LYS 30 H -0.24 0.44 -0.22 -0.55 8.42 7.85 1yisA1 LYS 30 HA -0.28 0.08 0.43 -0.75 4.32 3.80 1yisA1 LYS 30 HB2 -0.49 0.03 0.11 -0.04 1.87 1.47 1yisA1 LYS 30 HB3 -0.50 -0.08 -0.02 -0.04 1.79 1.15 1yisA1 LYS 30 HG2 -0.17 0.38 -0.12 -0.04 1.46 1.51 1yisA1 LYS 30 HG3 -0.14 -0.07 -0.09 -0.04 1.46 1.13 1yisA1 LYS 30 HD2 -0.11 0.03 -0.09 -0.04 1.69 1.48 1yisA1 LYS 30 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.58 1yisA1 LYS 30 HE2 -0.10 -0.08 -0.07 -0.04 2.99 2.70 1yisA1 LYS 30 HE3 -0.08 0.10 -0.22 -0.04 2.99 2.76 1yisA1 ALA 31 H -0.54 0.63 -0.09 -0.55 8.40 7.86 1yisA1 ALA 31 HA -1.23 -0.04 0.40 -0.75 4.34 2.72 1yisA1 ALA 31 HB3 -0.43 0.02 0.07 -0.04 1.41 1.02 1yisA1 THR 32 H -0.20 0.43 -0.35 -0.55 8.28 7.62 1yisA1 THR 32 HA 0.15 0.12 0.45 -0.75 4.39 4.36 1yisA1 THR 32 HB -0.04 0.14 0.18 -0.04 4.32 4.56 1yisA1 THR 32 HG23 0.02 -0.01 -0.11 -0.04 1.22 1.08 1yisA1 LEU 33 H -0.18 0.53 -0.17 -0.55 8.37 8.00 1yisA1 LEU 33 HA -0.13 0.03 0.47 -0.75 4.35 3.97 1yisA1 LEU 33 HB2 -0.11 0.13 0.22 -0.04 1.64 1.85 1yisA1 LEU 33 HB3 -0.01 -0.08 0.08 -0.04 1.64 1.59 1yisA1 LEU 33 HG -0.06 0.21 0.10 -0.04 1.64 1.85 1yisA1 LEU 33 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.90 1yisA1 LEU 33 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1yisA1 TRP 34 H -0.17 0.46 -0.25 -0.55 7.97 7.46 1yisA1 TRP 34 HA -0.59 -0.03 0.42 -0.75 4.62 3.67 1yisA1 TRP 34 HB2 -0.46 0.26 0.16 -0.04 3.23 3.15 1yisA1 TRP 34 HB3 -1.11 -0.09 -0.03 -0.04 3.23 1.96 1yisA1 TRP 34 HD1 -0.32 0.01 -0.09 -0.04 7.22 6.77 1yisA1 TRP 34 HE1 -0.18 0.01 -0.13 -0.04 10.20 9.86 1yisA1 TRP 34 HE3 -0.28 0.06 -0.05 -0.04 7.59 7.28 1yisA1 TRP 34 HZ2 -0.08 -0.00 -0.08 -0.04 7.44 7.23 1yisA1 TRP 34 HZ3 0.00 0.06 -0.30 -0.04 7.13 6.85 1yisA1 TRP 34 HH2 -0.00 -0.06 -0.11 -0.04 7.19 6.97 1yisA1 ARG 35 H -0.13 0.52 -0.20 -0.55 8.46 8.09 1yisA1 ARG 35 HA 0.17 -0.03 0.44 -0.75 4.34 4.17 1yisA1 ARG 35 HB2 -0.23 0.20 0.20 -0.04 1.90 2.03 1yisA1 ARG 35 HB3 -0.51 -0.03 0.02 -0.04 1.80 1.24 1yisA1 ARG 35 HG2 -0.99 -0.09 0.01 -0.04 1.67 0.56 1yisA1 ARG 35 HG3 -0.15 0.08 0.07 -0.04 1.67 1.63 1yisA1 ARG 35 HD2 -0.37 0.14 0.06 -0.04 3.22 3.01 1yisA1 ARG 35 HD3 -1.00 -0.00 0.05 -0.04 3.22 2.22 1yisA1 GLN 36 H -0.20 0.54 -0.14 -0.55 8.47 8.11 1yisA1 GLN 36 HA -0.37 0.04 0.43 -0.75 4.36 3.71 1yisA1 GLN 36 HB2 -0.32 0.10 0.13 -0.04 2.15 2.02 1yisA1 GLN 36 HB3 -0.47 0.09 0.17 -0.04 2.02 1.77 1yisA1 GLN 36 HG2 -0.64 0.02 -0.00 -0.04 2.40 1.74 1yisA1 GLN 36 HG3 -2.40 -0.03 -0.11 -0.04 2.39 -0.18 1yisA1 GLN 36 HE21 -0.36 0.02 0.04 -0.04 6.97 6.63 1yisA1 GLN 36 HE22 -1.44 -0.12 0.13 -0.04 7.69 6.22 1yisA1 LEU 37 H -0.24 0.60 -0.22 -0.55 8.37 7.96 1yisA1 LEU 37 HA 0.23 0.04 0.44 -0.75 4.35 4.31 1yisA1 LEU 37 HB2 -0.33 0.12 0.19 -0.04 1.64 1.57 1yisA1 LEU 37 HB3 -0.40 -0.10 -0.05 -0.04 1.64 1.05 1yisA1 LEU 37 HG -0.01 0.08 0.03 -0.04 1.64 1.71 1yisA1 LEU 37 HD13 -0.20 -0.01 -0.11 -0.04 0.93 0.58 1yisA1 LEU 37 HD23 0.28 -0.01 -0.02 -0.04 0.89 1.11 1yisA1 TRP 38 H 0.07 0.59 -0.09 -0.55 7.97 7.99 1yisA1 TRP 38 HA 0.37 -0.07 0.45 -0.75 4.62 4.61 1yisA1 TRP 38 HB2 0.24 0.19 0.16 -0.04 3.23 3.78 1yisA1 TRP 38 HB3 0.28 -0.08 0.02 -0.04 3.23 3.41 1yisA1 TRP 38 HD1 0.38 -0.06 0.02 -0.04 7.22 7.51 1yisA1 TRP 38 HE1 0.20 -0.05 -0.06 -0.04 10.20 10.24 1yisA1 TRP 38 HE3 0.17 0.06 -0.09 -0.04 7.59 7.68 1yisA1 TRP 38 HZ2 -0.09 -0.09 -0.02 -0.04 7.44 7.20 1yisA1 TRP 38 HZ3 0.21 0.07 -0.23 -0.04 7.13 7.14 1yisA1 TRP 38 HH2 0.19 0.02 -0.11 -0.04 7.19 7.26 1yisA1 ILE 39 H 0.20 0.52 -0.39 -0.55 8.25 8.04 1yisA1 ILE 39 HA 0.23 0.01 0.44 -0.75 4.18 4.10 1yisA1 ILE 39 HB -0.17 0.18 0.25 -0.04 1.89 2.12 1yisA1 ILE 39 HG12 0.20 0.03 0.04 -0.04 1.49 1.72 1yisA1 ILE 39 HG13 0.27 0.16 0.06 -0.04 1.21 1.67 1yisA1 ILE 39 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.85 1yisA1 ILE 39 HD13 0.06 -0.04 -0.03 -0.04 0.88 0.83 1yisA1 TRP 40 H 0.10 0.68 0.04 -0.55 7.97 8.24 1yisA1 TRP 40 HA 0.14 0.01 0.41 -0.75 4.62 4.42 1yisA1 TRP 40 HB2 0.21 0.06 0.16 -0.04 3.23 3.62 1yisA1 TRP 40 HB3 0.16 -0.07 0.02 -0.04 3.23 3.30 1yisA1 TRP 40 HD1 0.09 -0.07 -0.01 -0.04 7.22 7.19 1yisA1 TRP 40 HE1 0.06 -0.02 -0.01 -0.04 10.20 10.20 1yisA1 TRP 40 HE3 0.13 -0.07 -0.06 -0.04 7.59 7.54 1yisA1 TRP 40 HZ2 0.04 -0.02 -0.01 -0.04 7.44 7.41 1yisA1 TRP 40 HZ3 0.07 -0.03 -0.03 -0.04 7.13 7.10 1yisA1 TRP 40 HH2 0.05 0.01 -0.00 -0.04 7.19 7.21 1yisA1 LEU 41 H 0.50 0.65 -0.25 -0.55 8.37 8.72 1yisA1 LEU 41 HA 0.25 -0.02 0.41 -0.75 4.35 4.24 1yisA1 LEU 41 HB2 0.38 0.03 0.07 -0.04 1.64 2.08 1yisA1 LEU 41 HB3 0.39 0.09 0.16 -0.04 1.64 2.24 1yisA1 LEU 41 HG 0.13 0.03 -0.22 -0.04 1.64 1.55 1yisA1 LEU 41 HD13 -0.12 -0.02 -0.02 -0.04 0.93 0.74 1yisA1 LEU 41 HD23 -0.01 -0.02 -0.12 -0.04 0.89 0.70 1yisA1 ALA 42 H 0.27 0.60 -0.15 -0.55 8.40 8.58 1yisA1 ALA 42 HA 0.12 -0.02 0.41 -0.75 4.34 4.09 1yisA1 ALA 42 HB3 0.13 0.03 0.11 -0.04 1.41 1.64 1yisA1 GLU 43 H 0.22 0.64 -0.11 -0.55 8.60 8.80 1yisA1 GLU 43 HA 0.12 -0.00 0.38 -0.75 4.29 4.04 1yisA1 GLU 43 HB2 0.24 0.08 0.13 -0.04 2.09 2.50 1yisA1 GLU 43 HB3 0.15 -0.06 0.02 -0.04 1.99 2.06 1yisA1 GLU 43 HG2 0.15 -0.08 0.01 -0.04 2.34 2.37 1yisA1 GLU 43 HG3 0.23 0.48 0.05 -0.04 2.34 3.05 1yisA1 ALA 44 H 0.18 0.68 -0.08 -0.55 8.40 8.64 1yisA1 ALA 44 HA 0.09 0.01 0.40 -0.75 4.34 4.08 1yisA1 ALA 44 HB3 0.10 0.01 0.08 -0.04 1.41 1.56 1yisA1 GLU 45 H 0.14 0.69 -0.08 -0.55 8.60 8.80 1yisA1 GLU 45 HA 0.23 -0.01 0.37 -0.75 4.29 4.12 1yisA1 GLU 45 HB2 0.08 0.11 0.13 -0.04 2.09 2.38 1yisA1 GLU 45 HB3 0.05 -0.09 0.03 -0.04 1.99 1.94 1yisA1 GLU 45 HG2 0.15 -0.10 0.02 -0.04 2.34 2.37 1yisA1 GLU 45 HG3 0.13 0.31 0.11 -0.04 2.34 2.85 1yisA1 LYS 46 H 0.10 0.52 -0.28 -0.55 8.42 8.20 1yisA1 LYS 46 HA 0.06 0.09 0.41 -0.75 4.32 4.12 1yisA1 LYS 46 HB2 0.06 0.04 0.09 -0.04 1.87 2.02 1yisA1 LYS 46 HB3 0.07 0.10 0.16 -0.04 1.79 2.08 1yisA1 LYS 46 HG2 0.05 -0.06 -0.23 -0.04 1.46 1.17 1yisA1 LYS 46 HG3 0.04 0.09 0.02 -0.04 1.46 1.57 1yisA1 LYS 46 HD2 0.04 0.03 -0.24 -0.04 1.69 1.47 1yisA1 LYS 46 HD3 0.05 -0.01 -0.09 -0.04 1.68 1.59 1yisA1 LYS 46 HE2 0.03 -0.15 -0.05 -0.04 2.99 2.77 1yisA1 LYS 46 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 1yisA1 GLU 47 H 0.08 0.68 -0.01 -0.55 8.60 8.81 1yisA1 GLU 47 HA 0.05 -0.03 0.39 -0.75 4.29 3.95 1yisA1 GLU 47 HB2 0.06 0.11 0.16 -0.04 2.09 2.38 1yisA1 GLU 47 HB3 0.04 -0.07 0.03 -0.04 1.99 1.94 1yisA1 GLU 47 HG2 0.04 -0.08 0.04 -0.04 2.34 2.31 1yisA1 GLU 47 HG3 0.07 0.17 0.07 -0.04 2.34 2.61 1yisA1 LEU 48 H 0.11 0.36 -0.59 -0.55 8.37 7.71 1yisA1 LEU 48 HA 0.04 0.11 0.73 -0.75 4.35 4.47 1yisA1 LEU 48 HB2 0.24 0.07 0.09 -0.04 1.64 2.00 1yisA1 LEU 48 HB3 0.01 -0.11 0.17 -0.04 1.64 1.67 1yisA1 LEU 48 HG 0.05 0.14 -0.07 -0.04 1.64 1.71 1yisA1 LEU 48 HD13 -0.06 -0.03 -0.13 -0.04 0.93 0.68 1yisA1 LEU 48 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1yisA1 GLY 49 H 0.09 0.57 -0.38 -0.55 8.43 8.17 1yisA1 GLY 49 HA2 0.06 -0.02 0.28 -0.51 4.01 3.83 1yisA1 GLY 49 HA3 0.10 0.13 0.77 -0.51 4.01 4.50 1yisA1 LEU 50 H 0.12 0.61 0.00 -0.55 8.37 8.55 1yisA1 LEU 50 HA 0.01 0.05 0.64 -0.75 4.35 4.30 1yisA1 LEU 50 HB2 0.02 0.05 -0.01 -0.04 1.64 1.66 1yisA1 LEU 50 HB3 -0.06 -0.12 0.04 -0.04 1.64 1.47 1yisA1 LEU 50 HG -0.01 0.09 -0.03 -0.04 1.64 1.65 1yisA1 LEU 50 HD13 -0.35 -0.03 -0.04 -0.04 0.93 0.47 1yisA1 LEU 50 HD23 -0.21 0.01 -0.07 -0.04 0.89 0.58 1yisA1 LYS 51 H 0.02 0.35 0.22 -0.55 8.42 8.46 1yisA1 LYS 51 HA 0.01 0.13 0.28 -0.75 4.32 3.98 1yisA1 LYS 51 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 1yisA1 LYS 51 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 1yisA1 LYS 51 HG2 0.02 -0.01 0.04 -0.04 1.46 1.46 1yisA1 LYS 51 HG3 0.02 0.26 0.15 -0.04 1.46 1.85 1yisA1 LYS 51 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 1yisA1 LYS 51 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 1yisA1 LYS 51 HE2 0.02 -0.01 0.04 -0.04 2.99 2.99 1yisA1 LYS 51 HE3 0.02 0.09 0.08 -0.04 2.99 3.14 1yisA1 GLN 52 H -0.02 0.07 -0.30 -0.55 8.47 7.67 1yisA1 GLN 52 HA -0.02 0.02 0.30 -0.75 4.36 3.91 1yisA1 GLN 52 HB2 -0.04 -0.00 0.03 -0.04 2.15 2.10 1yisA1 GLN 52 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.98 1yisA1 GLN 52 HG2 -0.04 0.08 -0.16 -0.04 2.40 2.23 1yisA1 GLN 52 HG3 -0.07 0.01 -0.07 -0.04 2.39 2.21 1yisA1 GLN 52 HE21 -0.09 0.06 0.03 -0.04 6.97 6.93 1yisA1 GLN 52 HE22 -0.09 -0.01 -0.01 -0.04 7.69 7.53 1yisA1 VAL 53 H -0.00 0.43 -0.53 -0.55 8.24 7.59 1yisA1 VAL 53 HA -0.01 0.03 0.72 -0.75 4.13 4.12 1yisA1 VAL 53 HB 0.03 0.11 0.14 -0.04 2.12 2.35 1yisA1 VAL 53 HG13 0.04 0.03 -0.12 -0.04 0.97 0.88 1yisA1 VAL 53 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.86 1yisA1 THR 54 H -0.01 0.12 0.15 -0.55 8.28 7.99 1yisA1 THR 54 HA 0.01 0.28 0.72 -0.75 4.39 4.65 1yisA1 THR 54 HB -0.00 -0.09 0.15 -0.04 4.32 4.34 1yisA1 THR 54 HG23 -0.01 0.09 -0.02 -0.04 1.22 1.24 1yisA1 GLN 55 H 0.01 0.21 0.17 -0.55 8.47 8.32 1yisA1 GLN 55 HA 0.02 0.17 0.44 -0.75 4.36 4.24 1yisA1 GLN 55 HB2 0.02 0.08 0.12 -0.04 2.15 2.32 1yisA1 GLN 55 HB3 0.01 -0.02 0.08 -0.04 2.02 2.04 1yisA1 GLN 55 HG2 0.02 0.03 -0.00 -0.04 2.40 2.40 1yisA1 GLN 55 HG3 0.02 -0.02 -0.08 -0.04 2.39 2.26 1yisA1 GLN 55 HE21 0.05 0.07 -0.02 -0.04 6.97 7.02 1yisA1 GLN 55 HE22 0.03 -0.04 0.02 -0.04 7.69 7.66 1yisA1 ASP 56 H -0.00 0.07 -0.16 -0.55 8.40 7.76 1yisA1 ASP 56 HA -0.01 0.14 0.44 -0.75 4.63 4.45 1yisA1 ASP 56 HB2 -0.02 -0.03 0.03 -0.04 2.71 2.66 1yisA1 ASP 56 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.64 1yisA1 ALA 57 H -0.02 0.07 -0.34 -0.55 8.40 7.57 1yisA1 ALA 57 HA -0.06 -0.02 0.31 -0.75 4.34 3.81 1yisA1 ALA 57 HB3 -0.04 0.06 0.02 -0.04 1.41 1.41 1yisA1 ILE 58 H 0.01 0.35 -0.20 -0.55 8.25 7.85 1yisA1 ILE 58 HA 0.03 0.05 0.33 -0.75 4.18 3.84 1yisA1 ILE 58 HB 0.04 0.02 0.10 -0.04 1.89 2.00 1yisA1 ILE 58 HG12 0.08 -0.02 -0.07 -0.04 1.49 1.43 1yisA1 ILE 58 HG13 0.04 0.05 -0.05 -0.04 1.21 1.21 1yisA1 ILE 58 HG23 0.08 0.00 -0.13 -0.04 0.93 0.84 1yisA1 ILE 58 HD13 0.07 0.00 -0.19 -0.04 0.88 0.72 1yisA1 ASP 59 H 0.01 0.37 -0.29 -0.55 8.40 7.94 1yisA1 ASP 59 HA 0.02 0.04 0.40 -0.75 4.63 4.34 1yisA1 ASP 59 HB2 -0.00 0.02 0.12 -0.04 2.71 2.81 1yisA1 ASP 59 HB3 0.01 -0.06 -0.00 -0.04 2.70 2.61 1yisA1 GLU 60 H -0.03 0.37 -0.31 -0.55 8.60 8.08 1yisA1 GLU 60 HA -0.04 0.00 0.31 -0.75 4.29 3.81 1yisA1 GLU 60 HB2 -0.10 0.22 0.19 -0.04 2.09 2.36 1yisA1 GLU 60 HB3 -0.12 -0.01 0.17 -0.04 1.99 1.99 1yisA1 GLU 60 HG2 -0.06 -0.01 0.08 -0.04 2.34 2.31 1yisA1 GLU 60 HG3 -0.05 0.21 0.10 -0.04 2.34 2.56 1yisA1 LYS 62 HA 0.08 -0.10 0.33 -0.75 4.32 3.87 1yisA1 LYS 62 HB2 0.05 0.04 0.07 -0.04 1.87 1.98 1yisA1 LYS 62 HB3 0.05 -0.07 -0.01 -0.04 1.79 1.72 1yisA1 LYS 62 HG2 0.06 -0.06 0.06 -0.04 1.46 1.48 1yisA1 LYS 62 HG3 0.08 0.11 0.12 -0.04 1.46 1.73 1yisA1 LYS 62 HD2 0.09 -0.04 -0.04 -0.04 1.69 1.66 1yisA1 LYS 62 HD3 0.06 -0.01 -0.12 -0.04 1.68 1.57 1yisA1 LYS 62 HE2 0.06 0.00 -0.03 -0.04 2.99 2.98 1yisA1 LYS 62 HE3 0.08 -0.00 -0.01 -0.04 2.99 3.02 1yisA1 SER 63 H 0.03 0.64 -1.06 -0.55 8.46 7.53 1yisA1 SER 63 HA 0.02 -0.01 0.52 -0.75 4.49 4.27 1yisA1 SER 63 HB2 0.01 0.07 0.12 -0.04 3.95 4.11 1yisA1 SER 63 HB3 0.00 0.08 0.16 -0.04 3.93 4.13 1yisA1 ASN 64 H 0.06 0.66 0.30 -0.55 8.53 9.00 1yisA1 ASN 64 HA 0.01 0.12 0.87 -0.75 4.76 5.01 1yisA1 ASN 64 HB2 0.06 0.12 0.04 -0.04 2.88 3.06 1yisA1 ASN 64 HB3 0.05 -0.07 0.17 -0.04 2.79 2.90 1yisA1 ASN 64 HD21 -0.05 -0.06 0.07 -0.04 7.03 6.95 1yisA1 ASN 64 HD22 -0.07 0.02 -0.04 -0.04 7.74 7.60 1yisA1 ARG 65 H 0.08 0.33 -0.45 -0.55 8.46 7.87 1yisA1 ARG 65 HA -0.03 0.04 0.26 -0.75 4.34 3.86 1yisA1 ARG 65 HB2 0.05 0.10 0.06 -0.04 1.90 2.07 1yisA1 ARG 65 HB3 -0.00 -0.00 0.02 -0.04 1.80 1.78 1yisA1 ARG 65 HG2 -0.09 -0.03 -0.06 -0.04 1.67 1.45 1yisA1 ARG 65 HG3 -0.07 -0.04 -0.10 -0.04 1.67 1.41 1yisA1 ARG 65 HD2 -0.13 -0.02 -0.03 -0.04 3.22 3.00 1yisA1 ARG 65 HD3 -0.06 0.04 -0.01 -0.04 3.22 3.15 1yisA1 ASP 66 H -0.04 0.16 -0.26 -0.55 8.40 7.71 1yisA1 ASP 66 HA -0.05 0.19 0.70 -0.75 4.63 4.72 1yisA1 ASP 66 HB2 0.02 0.04 0.02 -0.04 2.71 2.74 1yisA1 ASP 66 HB3 0.09 -0.04 0.14 -0.04 2.70 2.85 1yisA1 VAL 67 H -0.27 0.47 -0.45 -0.55 8.24 7.44 1yisA1 VAL 67 HA -0.09 0.08 0.75 -0.75 4.13 4.12 1yisA1 VAL 67 HB -0.12 0.12 0.16 -0.04 2.12 2.24 1yisA1 VAL 67 HG13 -0.06 -0.03 -0.13 -0.04 0.97 0.71 1yisA1 VAL 67 HG23 -0.04 -0.01 -0.03 -0.04 0.95 0.82 1yisA1 PHE 68 H 0.03 0.22 0.14 -0.55 8.34 8.18 1yisA1 PHE 68 HA -0.29 0.23 1.01 -0.75 4.62 4.81 1yisA1 PHE 68 HB2 -0.17 0.01 0.10 -0.04 3.15 3.05 1yisA1 PHE 68 HB3 -1.45 -0.11 -0.07 -0.04 3.06 1.39 1yisA1 PHE 68 HD2 -0.35 -0.01 -0.11 -0.04 7.28 6.78 1yisA1 PHE 68 HE2 -0.07 -0.01 -0.09 -0.04 7.38 7.16 1yisA1 PHE 68 HZ -0.13 0.00 -0.23 -0.04 7.32 6.92 1yisA1 ASP 69 H -0.15 0.27 0.01 -0.55 8.40 7.99 1yisA1 ASP 69 HA 0.04 0.19 0.76 -0.75 4.63 4.87 1yisA1 ASP 69 HB2 -0.00 0.12 0.02 -0.04 2.71 2.81 1yisA1 ASP 69 HB3 0.14 -0.00 0.21 -0.04 2.70 3.00 1yisA1 TRP 70 H 0.06 0.33 -0.20 -0.55 7.97 7.62 1yisA1 TRP 70 HA 0.08 0.01 0.31 -0.75 4.62 4.27 1yisA1 TRP 70 HB2 0.05 0.07 0.08 -0.04 3.23 3.39 1yisA1 TRP 70 HB3 0.03 0.01 -0.03 -0.04 3.23 3.20 1yisA1 TRP 70 HD1 0.06 0.08 0.01 -0.04 7.22 7.33 1yisA1 TRP 70 HE1 -0.09 0.05 -0.01 -0.04 10.20 10.11 1yisA1 TRP 70 HE3 0.01 -0.05 -0.02 -0.04 7.59 7.48 1yisA1 TRP 70 HZ2 -0.70 -0.00 -0.06 -0.04 7.44 6.63 1yisA1 TRP 70 HZ3 0.08 0.02 -0.08 -0.04 7.13 7.10 1yisA1 TRP 70 HH2 -0.24 0.06 -0.17 -0.04 7.19 6.80 1yisA1 PRO 71 HA 0.15 0.08 0.43 -0.51 4.44 4.59 1yisA1 PRO 71 HB2 0.13 0.07 -0.02 -0.04 2.28 2.41 1yisA1 PRO 71 HB3 0.12 0.06 0.08 -0.04 2.02 2.24 1yisA1 PRO 71 HG2 0.15 -0.03 -0.01 -0.04 2.03 2.10 1yisA1 PRO 71 HG3 0.12 0.11 0.03 -0.04 2.03 2.24 1yisA1 PRO 71 HD2 0.21 -0.04 -0.17 -0.04 3.68 3.63 1yisA1 PRO 71 HD3 0.23 0.17 0.07 -0.04 3.65 4.08 1yisA1 PHE 72 H 0.25 0.20 -0.26 -0.55 8.34 7.98 1yisA1 PHE 72 HA 0.04 0.05 0.45 -0.75 4.62 4.40 1yisA1 PHE 72 HB2 0.02 -0.02 0.09 -0.04 3.15 3.19 1yisA1 PHE 72 HB3 -0.01 0.16 0.18 -0.04 3.06 3.35 1yisA1 PHE 72 HD2 0.00 -0.01 0.01 -0.04 7.28 7.24 1yisA1 PHE 72 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 1yisA1 PHE 72 HZ 0.02 0.02 -0.09 -0.04 7.32 7.23 1yisA1 ILE 73 H 0.05 0.58 0.01 -0.55 8.25 8.34 1yisA1 ILE 73 HA -0.36 0.04 0.33 -0.75 4.18 3.43 1yisA1 ILE 73 HB 0.04 0.02 0.07 -0.04 1.89 1.98 1yisA1 ILE 73 HG12 -0.26 0.02 -0.03 -0.04 1.49 1.18 1yisA1 ILE 73 HG13 -0.10 0.12 -0.06 -0.04 1.21 1.13 1yisA1 ILE 73 HG23 -0.30 -0.00 -0.17 -0.04 0.93 0.42 1yisA1 ILE 73 HD13 -0.67 -0.01 -0.14 -0.04 0.88 0.01 1yisA1 ARG 74 H 0.11 0.73 -0.21 -0.55 8.46 8.55 1yisA1 ARG 74 HA 0.07 0.00 0.39 -0.75 4.34 4.05 1yisA1 ARG 74 HB2 0.09 0.13 0.15 -0.04 1.90 2.23 1yisA1 ARG 74 HB3 0.06 -0.03 -0.03 -0.04 1.80 1.76 1yisA1 ARG 74 HG2 0.24 0.21 0.01 -0.04 1.67 2.09 1yisA1 ARG 74 HG3 0.10 -0.04 -0.04 -0.04 1.67 1.65 1yisA1 ARG 74 HD2 0.07 0.01 -0.01 -0.04 3.22 3.24 1yisA1 ARG 74 HD3 0.16 -0.03 -0.06 -0.04 3.22 3.25 1yisA1 SER 75 H 0.00 0.48 -0.08 -0.55 8.46 8.31 1yisA1 SER 75 HA 0.01 0.02 0.45 -0.75 4.49 4.21 1yisA1 SER 75 HB2 0.03 -0.06 0.10 -0.04 3.95 3.98 1yisA1 SER 75 HB3 0.05 0.04 0.16 -0.04 3.93 4.14 1yisA1 GLU 76 H -0.22 0.52 -0.26 -0.55 8.60 8.09 1yisA1 GLU 76 HA -0.13 -0.02 0.52 -0.75 4.29 3.90 1yisA1 GLU 76 HB2 -0.36 0.13 0.18 -0.04 2.09 2.00 1yisA1 GLU 76 HB3 -0.15 -0.04 0.05 -0.04 1.99 1.80 1yisA1 GLU 76 HG2 -1.04 0.08 -0.00 -0.04 2.34 1.34 1yisA1 GLU 76 HG3 -0.53 -0.03 -0.02 -0.04 2.34 1.72 1yisA1 GLU 77 H -0.05 0.49 -0.11 -0.55 8.60 8.39 1yisA1 GLU 77 HA 0.03 0.08 0.47 -0.75 4.29 4.12 1yisA1 GLU 77 HB2 0.04 0.11 0.12 -0.04 2.09 2.31 1yisA1 GLU 77 HB3 0.06 -0.11 0.07 -0.04 1.99 1.97 1yisA1 GLU 77 HG2 0.13 -0.06 0.01 -0.04 2.34 2.38 1yisA1 GLU 77 HG3 0.02 0.20 0.02 -0.04 2.34 2.55 1yisA1 ARG 78 H -0.02 0.15 -0.82 -0.55 8.46 7.22 1yisA1 ARG 78 HA -0.01 0.07 0.62 -0.75 4.34 4.27 1yisA1 ARG 78 HB2 -0.00 0.11 0.20 -0.04 1.90 2.17 1yisA1 ARG 78 HB3 -0.00 -0.06 -0.03 -0.04 1.80 1.67 1yisA1 ARG 78 HG2 0.00 -0.06 -0.02 -0.04 1.67 1.55 1yisA1 ARG 78 HG3 0.00 -0.01 -0.07 -0.04 1.67 1.56 1yisA1 ARG 78 HD2 0.01 -0.07 -0.07 -0.04 3.22 3.05 1yisA1 ARG 78 HD3 0.02 0.22 -0.11 -0.04 3.22 3.30 1yisA1 LYS 79 H -0.02 0.52 0.16 -0.55 8.42 8.52 1yisA1 LYS 79 HA -0.01 -0.03 0.38 -0.75 4.32 3.90 1yisA1 LYS 79 HB2 -0.05 0.03 0.19 -0.04 1.87 2.00 1yisA1 LYS 79 HB3 -0.03 -0.06 0.03 -0.04 1.79 1.70 1yisA1 LYS 79 HG2 -0.00 -0.05 0.07 -0.04 1.46 1.44 1yisA1 LYS 79 HG3 -0.01 0.19 0.11 -0.04 1.46 1.71 1yisA1 LYS 79 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 1yisA1 LYS 79 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1yisA1 LYS 79 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1yisA1 LYS 79 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.97 1yisA1 LEU 80 H -0.03 0.49 -0.17 -0.55 8.37 8.11 1yisA1 LEU 80 HA -0.01 0.07 0.81 -0.75 4.35 4.47 1yisA1 LEU 80 HB2 0.05 -0.07 -0.00 -0.04 1.64 1.58 1yisA1 LEU 80 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.56 1yisA1 LEU 80 HG -0.05 0.16 0.21 -0.04 1.64 1.91 1yisA1 LEU 80 HD13 0.04 -0.07 0.07 -0.04 0.93 0.92 1yisA1 LEU 80 HD23 -0.11 -0.04 0.02 -0.04 0.89 0.72 1yisA1 LYS 81 H -0.07 0.11 0.03 -0.55 8.42 7.93 1yisA1 LYS 81 HA -0.07 0.41 0.65 -0.75 4.32 4.56 1yisA1 LYS 81 HB2 -0.18 -0.05 0.19 -0.04 1.87 1.79 1yisA1 LYS 81 HB3 -0.21 -0.08 0.26 -0.04 1.79 1.72 1yisA1 LYS 81 HG2 -0.06 -0.08 0.06 -0.04 1.46 1.33 1yisA1 LYS 81 HG3 -0.05 0.05 0.06 -0.04 1.46 1.47 1yisA1 LYS 81 HD2 -0.04 0.14 -0.37 -0.04 1.69 1.38 1yisA1 LYS 81 HD3 -0.04 -0.08 -0.01 -0.04 1.68 1.50 1yisA1 LYS 81 HE2 -0.03 -0.13 0.01 -0.04 2.99 2.80 1yisA1 LYS 81 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 1yisA1 HIS 82 H 0.05 0.59 -0.42 -0.55 8.41 8.09 1yisA1 HIS 82 HA 0.05 0.03 0.72 -0.75 4.63 4.68 1yisA1 HIS 82 HB2 0.02 0.05 -0.03 -0.04 3.26 3.27 1yisA1 HIS 82 HB3 0.03 -0.13 -0.00 -0.04 3.20 3.05 1yisA1 HIS 82 HD2 0.00 -0.01 -0.15 -0.04 6.97 6.76 1yisA1 HIS 82 HE1 0.00 -0.05 0.04 -0.04 7.75 7.70 1yisA1 ASP 83 H 0.18 0.14 0.08 -0.55 8.40 8.25 1yisA1 ASP 83 HA 0.28 0.13 0.38 -0.75 4.63 4.67 1yisA1 ASP 83 HB2 0.30 -0.07 0.14 -0.04 2.71 3.04 1yisA1 ASP 83 HB3 0.60 0.02 -0.07 -0.04 2.70 3.21 1yisA1 VAL 84 H 0.13 0.03 -0.16 -0.55 8.24 7.69 1yisA1 VAL 84 HA 0.11 0.08 0.24 -0.75 4.13 3.81 1yisA1 VAL 84 HB -0.06 0.01 0.07 -0.04 2.12 2.10 1yisA1 VAL 84 HG13 -0.02 -0.01 0.09 -0.04 0.97 0.99 1yisA1 VAL 84 HG23 -0.64 -0.01 0.02 -0.04 0.95 0.28 1yisA1 ALA 86 HA 0.06 -0.07 0.31 -0.75 4.34 3.88 1yisA1 ALA 86 HB3 0.06 0.04 -0.07 -0.04 1.41 1.40 1yisA1 HIS 87 H 0.44 0.75 -0.53 -0.55 8.41 8.53 1yisA1 HIS 87 HA 0.24 -0.02 0.46 -0.75 4.63 4.55 1yisA1 HIS 87 HB2 0.64 0.10 0.10 -0.04 3.26 4.06 1yisA1 HIS 87 HB3 0.63 -0.02 -0.03 -0.04 3.20 3.74 1yisA1 HIS 87 HD2 0.42 0.10 -0.05 -0.04 6.97 7.39 1yisA1 HIS 87 HE1 -0.22 -0.03 -0.05 -0.04 7.75 7.40 1yisA1 ASN 88 H 0.35 0.59 0.33 -0.55 8.53 9.26 1yisA1 ASN 88 HA -0.21 0.06 0.43 -0.75 4.76 4.28 1yisA1 ASN 88 HB2 -0.14 0.04 0.07 -0.04 2.88 2.80 1yisA1 ASN 88 HB3 -0.00 -0.03 -0.02 -0.04 2.79 2.70 1yisA1 ASN 88 HD21 -0.06 0.13 -0.13 -0.04 7.03 6.93 1yisA1 ASN 88 HD22 -0.02 -0.03 -0.47 -0.04 7.74 7.18 1yisA1 HIS 89 H 0.20 0.17 -0.21 -0.55 8.41 8.03 1yisA1 HIS 89 HA 0.04 0.05 0.35 -0.75 4.63 4.31 1yisA1 HIS 89 HB2 0.03 -0.01 0.08 -0.04 3.26 3.33 1yisA1 HIS 89 HB3 0.02 0.20 0.16 -0.04 3.20 3.54 1yisA1 HIS 89 HD2 0.04 0.01 -0.08 -0.04 6.97 6.90 1yisA1 HIS 89 HE1 0.06 -0.01 -0.03 -0.04 7.75 7.73 1yisA1 ALA 90 H 0.17 0.70 -0.07 -0.55 8.40 8.65 1yisA1 ALA 90 HA 0.45 -0.02 0.36 -0.75 4.34 4.38 1yisA1 ALA 90 HB3 0.08 0.01 0.08 -0.04 1.41 1.53 1yisA1 PHE 91 H 0.31 0.65 -0.19 -0.55 8.34 8.55 1yisA1 PHE 91 HA 0.01 0.05 0.44 -0.75 4.62 4.37 1yisA1 PHE 91 HB2 0.26 0.09 0.14 -0.04 3.15 3.60 1yisA1 PHE 91 HB3 0.02 0.04 0.08 -0.04 3.06 3.15 1yisA1 PHE 91 HD2 0.08 -0.02 -0.01 -0.04 7.28 7.29 1yisA1 PHE 91 HE2 0.11 0.02 -0.24 -0.04 7.38 7.23 1yisA1 PHE 91 HZ 0.06 0.05 -0.22 -0.04 7.32 7.16 1yisA1 GLY 92 H 0.04 0.48 -0.37 -0.55 8.43 8.04 1yisA1 GLY 92 HA2 -0.17 0.01 0.36 -0.51 4.01 3.70 1yisA1 GLY 92 HA3 -0.10 0.04 0.29 -0.51 4.01 3.73 1yisA1 LYS 93 H -0.09 0.53 -0.10 -0.55 8.42 8.20 1yisA1 LYS 93 HA -0.13 0.00 0.39 -0.75 4.32 3.82 1yisA1 LYS 93 HB2 -0.09 0.11 0.12 -0.04 1.87 1.97 1yisA1 LYS 93 HB3 -0.19 -0.06 0.00 -0.04 1.79 1.50 1yisA1 LYS 93 HG2 -0.18 -0.04 0.01 -0.04 1.46 1.21 1yisA1 LYS 93 HG3 -0.32 0.11 -0.00 -0.04 1.46 1.20 1yisA1 LYS 93 HD2 -0.33 -0.02 -0.03 -0.04 1.69 1.27 1yisA1 LYS 93 HD3 -0.24 -0.02 -0.00 -0.04 1.68 1.37 1yisA1 LYS 93 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1yisA1 LYS 93 HE3 0.13 -0.00 -0.04 -0.04 2.99 3.03 1yisA1 LEU 94 H -0.05 0.33 -0.37 -0.55 8.37 7.72 1yisA1 LEU 94 HA -0.08 0.00 0.51 -0.75 4.35 4.03 1yisA1 LEU 94 HB2 -0.00 0.15 0.13 -0.04 1.64 1.88 1yisA1 LEU 94 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 1yisA1 LEU 94 HG 0.00 0.02 0.04 -0.04 1.64 1.66 1yisA1 LEU 94 HD13 0.05 0.01 0.05 -0.04 0.93 0.99 1yisA1 LEU 94 HD23 -0.05 -0.04 0.02 -0.04 0.89 0.77 1yisA1 CYS 95 H -0.20 0.36 -0.41 -0.55 8.50 7.70 1yisA1 CYS 95 HA -0.15 0.12 0.89 -0.75 4.58 4.69 1yisA1 CYS 95 HB2 -0.41 0.03 0.18 -0.04 2.97 2.72 1yisA1 CYS 95 HB3 -0.25 -0.13 0.17 -0.04 2.97 2.72 1yisA1 PRO 96 HA -0.09 0.13 0.45 -0.51 4.44 4.42 1yisA1 PRO 96 HB2 -0.06 -0.03 0.01 -0.04 2.28 2.15 1yisA1 PRO 96 HB3 -0.08 0.08 0.11 -0.04 2.02 2.10 1yisA1 PRO 96 HG2 -0.07 -0.09 0.06 -0.04 2.03 1.89 1yisA1 PRO 96 HG3 -0.07 0.05 0.05 -0.04 2.03 2.02 1yisA1 PRO 96 HD2 -0.09 0.15 0.05 -0.04 3.68 3.74 1yisA1 PRO 96 HD3 -0.10 0.38 -0.26 -0.04 3.65 3.63 1yisA1 THR 97 H -0.08 0.15 -0.24 -0.55 8.28 7.55 1yisA1 THR 97 HA -0.06 0.11 0.52 -0.75 4.39 4.21 1yisA1 THR 97 HB -0.06 0.04 -0.02 -0.04 4.32 4.24 1yisA1 THR 97 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.00 1yisA1 ALA 98 H -0.12 0.28 -0.17 -0.55 8.40 7.84 1yisA1 ALA 98 HA -0.08 0.09 0.72 -0.75 4.34 4.31 1yisA1 ALA 98 HB3 -0.14 0.01 0.05 -0.04 1.41 1.29 1yisA1 ALA 99 H -0.12 0.28 -0.21 -0.55 8.40 7.81 1yisA1 ALA 99 HA -0.14 0.02 0.33 -0.75 4.34 3.80 1yisA1 ALA 99 HB3 -0.08 0.05 0.05 -0.04 1.41 1.39 1yisA1 GLY 100 H -0.08 0.16 -0.29 -0.55 8.43 7.68 1yisA1 GLY 100 HA2 -0.07 0.05 0.37 -0.51 4.01 3.84 1yisA1 GLY 100 HA3 -0.07 0.01 0.25 -0.51 4.01 3.69 1yisA1 ILE 101 H -0.10 0.39 -0.25 -0.55 8.25 7.74 1yisA1 ILE 101 HA -0.13 0.20 0.97 -0.75 4.18 4.46 1yisA1 ILE 101 HB -0.06 -0.06 0.08 -0.04 1.89 1.81 1yisA1 ILE 101 HG12 -0.04 -0.04 0.06 -0.04 1.49 1.43 1yisA1 ILE 101 HG13 -0.07 0.06 0.09 -0.04 1.21 1.25 1yisA1 ILE 101 HG23 -0.07 0.01 -0.20 -0.04 0.93 0.64 1yisA1 ILE 101 HD13 -0.04 -0.01 -0.24 -0.04 0.88 0.56 1yisA1 ILE 102 H -0.15 0.37 -0.17 -0.55 8.25 7.75 1yisA1 ILE 102 HA -0.11 0.01 0.43 -0.75 4.18 3.75 1yisA1 ILE 102 HB -0.23 0.08 0.06 -0.04 1.89 1.75 1yisA1 ILE 102 HG12 -0.14 -0.03 -0.10 -0.04 1.49 1.17 1yisA1 ILE 102 HG13 -0.17 0.34 -0.13 -0.04 1.21 1.21 1yisA1 ILE 102 HG23 -0.74 -0.02 -0.13 -0.04 0.93 0.00 1yisA1 ILE 102 HD13 -0.26 -0.00 -0.20 -0.04 0.88 0.38 1yisA1 HIS 103 H -0.03 0.17 0.18 -0.55 8.41 8.19 1yisA1 HIS 103 HA 0.24 -0.00 0.26 -0.75 4.63 4.37 1yisA1 HIS 103 HB2 0.39 -0.09 0.00 -0.04 3.26 3.52 1yisA1 HIS 103 HB3 -0.60 -0.03 -0.25 -0.04 3.20 2.29 1yisA1 HIS 103 HD2 0.02 0.18 -0.01 -0.04 6.97 7.11 1yisA1 HIS 103 HE1 -0.09 -0.02 -0.08 -0.04 7.75 7.51 1yisA1 LEU 104 H -0.15 0.45 -0.44 -0.55 8.37 7.69 1yisA1 LEU 104 HA -0.36 0.00 0.21 -0.75 4.35 3.46 1yisA1 LEU 104 HB2 -0.15 0.16 0.09 -0.04 1.64 1.70 1yisA1 LEU 104 HB3 -0.07 -0.03 0.10 -0.04 1.64 1.60 1yisA1 LEU 104 HG -0.15 -0.05 -0.26 -0.04 1.64 1.14 1yisA1 LEU 104 HD13 -0.17 -0.01 -0.00 -0.04 0.93 0.71 1yisA1 LEU 104 HD23 -0.10 -0.00 -0.04 -0.04 0.89 0.71 1yisA1 GLY 105 H -0.29 0.15 0.14 -0.55 8.43 7.89 1yisA1 GLY 105 HA2 -0.40 -0.06 0.31 -0.51 4.01 3.35 1yisA1 GLY 105 HA3 -0.63 0.10 0.43 -0.51 4.01 3.40 1yisA1 ALA 106 H -0.09 0.67 -0.49 -0.55 8.40 7.94 1yisA1 ALA 106 HA 0.01 -0.05 0.66 -0.75 4.34 4.20 1yisA1 ALA 106 HB3 0.12 0.02 -0.00 -0.04 1.41 1.51 1yisA1 THR 107 H 0.18 0.06 0.17 -0.55 8.28 8.14 1yisA1 THR 107 HA 0.07 0.25 0.76 -0.75 4.39 4.71 1yisA1 THR 107 HB 0.10 0.05 -0.03 -0.04 4.32 4.40 1yisA1 THR 107 HG23 0.01 -0.10 0.08 -0.04 1.22 1.17 1yisA1 SER 108 H -0.01 0.21 0.17 -0.55 8.46 8.28 1yisA1 SER 108 HA -0.03 0.16 0.42 -0.75 4.49 4.29 1yisA1 SER 108 HB2 -0.08 -0.00 0.11 -0.04 3.95 3.93 1yisA1 SER 108 HB3 -0.15 -0.01 0.08 -0.04 3.93 3.81 1yisA1 CYS 109 H -0.02 0.11 -0.16 -0.55 8.50 7.89 1yisA1 CYS 109 HA -0.10 -0.02 0.36 -0.75 4.58 4.08 1yisA1 CYS 109 HB2 -0.02 -0.03 0.07 -0.04 2.97 2.94 1yisA1 CYS 109 HB3 0.02 0.16 -0.05 -0.04 2.97 3.06 1yisA1 PHE 110 H 0.16 0.35 -0.70 -0.55 8.34 7.59 1yisA1 PHE 110 HA -0.04 0.13 0.40 -0.75 4.62 4.36 1yisA1 PHE 110 HB2 0.12 -0.23 0.15 -0.04 3.15 3.15 1yisA1 PHE 110 HB3 0.08 0.19 0.12 -0.04 3.06 3.41 1yisA1 PHE 110 HD2 0.11 0.08 -0.07 -0.04 7.28 7.35 1yisA1 PHE 110 HE2 0.18 0.02 -0.28 -0.04 7.38 7.26 1yisA1 PHE 110 HZ 0.26 0.07 -0.07 -0.04 7.32 7.54 1yisA1 VAL 111 H -0.26 0.31 -0.05 -0.55 8.24 7.69 1yisA1 VAL 111 HA -0.66 0.17 0.65 -0.75 4.13 3.54 1yisA1 VAL 111 HB -1.08 -0.01 0.07 -0.04 2.12 1.05 1yisA1 VAL 111 HG13 -1.11 0.02 0.01 -0.04 0.97 -0.15 1yisA1 VAL 111 HG23 -1.14 0.03 0.10 -0.04 0.95 -0.11 1yisA1 GLN 112 H -0.49 0.39 0.03 -0.55 8.47 7.86 1yisA1 GLN 112 HA -0.04 0.08 0.36 -0.75 4.36 4.01 1yisA1 GLN 112 HB2 -0.17 -0.10 0.12 -0.04 2.15 1.96 1yisA1 GLN 112 HB3 -0.05 0.03 -0.04 -0.04 2.02 1.92 1yisA1 GLN 112 HG2 -0.14 0.04 -0.01 -0.04 2.40 2.24 1yisA1 GLN 112 HG3 -0.63 0.04 0.01 -0.04 2.39 1.77 1yisA1 GLN 112 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1yisA1 GLN 112 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.59 1yisA1 ASP 113 H -0.11 0.42 0.04 -0.55 8.40 8.20 1yisA1 ASP 113 HA 0.07 0.03 0.47 -0.75 4.63 4.44 1yisA1 ASP 113 HB2 -0.03 0.34 0.22 -0.04 2.71 3.19 1yisA1 ASP 113 HB3 0.13 0.00 0.01 -0.04 2.70 2.80 1yisA1 ASN 114 H -0.26 0.36 -0.23 -0.55 8.53 7.86 1yisA1 ASN 114 HA -0.41 0.00 0.52 -0.75 4.76 4.12 1yisA1 ASN 114 HB2 -0.50 0.33 0.22 -0.04 2.88 2.90 1yisA1 ASN 114 HB3 -0.28 0.01 0.07 -0.04 2.79 2.55 1yisA1 ASN 114 HD21 -0.25 0.18 0.13 -0.04 7.03 7.05 1yisA1 ASN 114 HD22 -0.65 0.48 0.24 -0.04 7.74 7.77 1yisA1 ALA 115 H -0.10 0.54 -0.27 -0.55 8.40 8.03 1yisA1 ALA 115 HA 0.03 0.06 0.51 -0.75 4.34 4.19 1yisA1 ALA 115 HB3 0.21 -0.00 0.10 -0.04 1.41 1.67 1yisA1 ASP 116 H -0.07 0.46 -0.14 -0.55 8.40 8.11 1yisA1 ASP 116 HA -0.43 0.02 0.40 -0.75 4.63 3.86 1yisA1 ASP 116 HB2 -0.09 0.14 0.20 -0.04 2.71 2.91 1yisA1 ASP 116 HB3 -0.74 -0.05 0.00 -0.04 2.70 1.88 1yisA1 LEU 117 H -0.15 0.47 -0.10 -0.55 8.37 8.05 1yisA1 LEU 117 HA 0.04 -0.01 0.36 -0.75 4.35 4.00 1yisA1 LEU 117 HB2 -0.17 0.06 0.18 -0.04 1.64 1.67 1yisA1 LEU 117 HB3 -0.05 0.06 0.02 -0.04 1.64 1.63 1yisA1 LEU 117 HG -0.23 0.08 0.12 -0.04 1.64 1.56 1yisA1 LEU 117 HD13 -0.56 -0.01 0.06 -0.04 0.93 0.38 1yisA1 LEU 117 HD23 -0.40 0.01 -0.00 -0.04 0.89 0.46 1yisA1 ILE 118 H 0.05 0.43 -0.27 -0.55 8.25 7.92 1yisA1 ILE 118 HA 0.35 0.09 0.49 -0.75 4.18 4.36 1yisA1 ILE 118 HB 0.13 0.03 0.21 -0.04 1.89 2.22 1yisA1 ILE 118 HG12 0.43 0.07 0.07 -0.04 1.49 2.02 1yisA1 ILE 118 HG13 0.31 0.16 0.14 -0.04 1.21 1.78 1yisA1 ILE 118 HG23 0.19 -0.01 -0.07 -0.04 0.93 1.01 1yisA1 ILE 118 HD13 0.41 -0.03 0.02 -0.04 0.88 1.24 1yisA1 ALA 119 H -0.01 0.72 0.00 -0.55 8.40 8.56 1yisA1 ALA 119 HA 0.08 0.00 0.42 -0.75 4.34 4.09 1yisA1 ALA 119 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1yisA1 TYR 120 H -0.01 0.86 -0.08 -0.55 8.29 8.52 1yisA1 TYR 120 HA 0.10 -0.05 0.36 -0.75 4.56 4.22 1yisA1 TYR 120 HB2 0.17 0.10 0.12 -0.04 3.06 3.41 1yisA1 TYR 120 HB3 0.17 -0.06 -0.03 -0.04 2.98 3.01 1yisA1 TYR 120 HD2 0.13 -0.03 -0.13 -0.04 7.15 7.09 1yisA1 TYR 120 HE2 0.13 -0.03 -0.07 -0.04 6.85 6.84 1yisA1 ARG 121 H 0.28 0.67 -0.06 -0.55 8.46 8.80 1yisA1 ARG 121 HA 0.18 -0.01 0.40 -0.75 4.34 4.16 1yisA1 ARG 121 HB2 0.23 0.09 0.18 -0.04 1.90 2.35 1yisA1 ARG 121 HB3 0.14 0.06 0.15 -0.04 1.80 2.12 1yisA1 ARG 121 HG2 -0.02 -0.07 -0.08 -0.04 1.67 1.46 1yisA1 ARG 121 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 1yisA1 ARG 121 HD2 -0.31 0.05 0.04 -0.04 3.22 2.96 1yisA1 ARG 121 HD3 -0.44 0.01 0.04 -0.04 3.22 2.80 1yisA1 ASP 122 H 0.16 0.67 -0.13 -0.55 8.40 8.55 1yisA1 ASP 122 HA 0.09 0.02 0.44 -0.75 4.63 4.43 1yisA1 ASP 122 HB2 0.14 0.12 0.18 -0.04 2.71 3.10 1yisA1 ASP 122 HB3 0.17 -0.11 0.02 -0.04 2.70 2.74 1yisA1 SER 123 H 0.17 0.63 -0.17 -0.55 8.46 8.55 1yisA1 SER 123 HA 0.17 -0.08 0.40 -0.75 4.49 4.22 1yisA1 SER 123 HB2 0.16 0.18 0.18 -0.04 3.95 4.43 1yisA1 SER 123 HB3 0.10 -0.13 0.02 -0.04 3.93 3.87 1yisA1 ILE 124 H 0.15 0.72 -0.07 -0.55 8.25 8.50 1yisA1 ILE 124 HA 0.09 -0.06 0.46 -0.75 4.18 3.91 1yisA1 ILE 124 HB 0.14 0.15 0.19 -0.04 1.89 2.33 1yisA1 ILE 124 HG12 0.09 -0.08 0.02 -0.04 1.49 1.47 1yisA1 ILE 124 HG13 0.14 0.11 0.03 -0.04 1.21 1.45 1yisA1 ILE 124 HG23 0.09 -0.01 -0.10 -0.04 0.93 0.86 1yisA1 ILE 124 HD13 0.30 -0.01 -0.10 -0.04 0.88 1.03 1yisA1 ASP 125 H 0.08 0.68 -0.12 -0.55 8.40 8.49 1yisA1 ASP 125 HA 0.05 0.02 0.45 -0.75 4.63 4.39 1yisA1 ASP 125 HB2 -0.03 0.15 0.22 -0.04 2.71 3.01 1yisA1 ASP 125 HB3 -0.06 -0.06 0.04 -0.04 2.70 2.57 1yisA1 HIS 126 H 0.14 0.48 -0.14 -0.55 8.41 8.35 1yisA1 HIS 126 HA 0.07 0.05 0.52 -0.75 4.63 4.52 1yisA1 HIS 126 HB2 0.05 0.14 0.18 -0.04 3.26 3.60 1yisA1 HIS 126 HB3 0.05 -0.09 0.03 -0.04 3.20 3.14 1yisA1 HIS 126 HD2 0.05 0.15 -0.07 -0.04 6.97 7.06 1yisA1 HIS 126 HE1 0.04 -0.00 0.02 -0.04 7.75 7.76 1yisA1 ILE 127 H 0.14 0.54 -0.11 -0.55 8.25 8.26 1yisA1 ILE 127 HA 0.09 -0.03 0.46 -0.75 4.18 3.94 1yisA1 ILE 127 HB 0.08 0.15 0.22 -0.04 1.89 2.29 1yisA1 ILE 127 HG12 0.03 -0.10 0.02 -0.04 1.49 1.40 1yisA1 ILE 127 HG13 0.08 0.12 0.09 -0.04 1.21 1.45 1yisA1 ILE 127 HG23 0.07 -0.02 -0.13 -0.04 0.93 0.81 1yisA1 ILE 127 HD13 0.02 0.00 -0.03 -0.04 0.88 0.84 1yisA1 LEU 128 H 0.07 0.65 -0.17 -0.55 8.37 8.37 1yisA1 LEU 128 HA 0.08 -0.03 0.43 -0.75 4.35 4.07 1yisA1 LEU 128 HB2 0.01 0.17 0.18 -0.04 1.64 1.96 1yisA1 LEU 128 HB3 -0.42 -0.03 0.02 -0.04 1.64 1.17 1yisA1 LEU 128 HG -0.09 0.11 0.02 -0.04 1.64 1.64 1yisA1 LEU 128 HD13 -0.13 0.00 -0.06 -0.04 0.93 0.70 1yisA1 LEU 128 HD23 -0.75 -0.04 -0.05 -0.04 0.89 0.01 1yisA1 LYS 129 H 0.13 0.40 -0.21 -0.55 8.42 8.18 1yisA1 LYS 129 HA 0.23 0.14 0.54 -0.75 4.32 4.47 1yisA1 LYS 129 HB2 0.12 0.06 0.20 -0.04 1.87 2.21 1yisA1 LYS 129 HB3 0.12 -0.05 0.09 -0.04 1.79 1.91 1yisA1 LYS 129 HG2 0.16 0.08 0.12 -0.04 1.46 1.79 1yisA1 LYS 129 HG3 0.11 0.23 0.16 -0.04 1.46 1.91 1yisA1 LYS 129 HD2 -0.01 -0.06 0.05 -0.04 1.69 1.62 1yisA1 LYS 129 HD3 0.05 -0.04 0.05 -0.04 1.68 1.70 1yisA1 LYS 129 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 1yisA1 LYS 129 HE3 -0.06 0.02 -0.03 -0.04 2.99 2.88 1yisA1 ARG 130 H 0.14 0.48 -0.11 -0.55 8.46 8.42 1yisA1 ARG 130 HA 0.10 0.02 0.48 -0.75 4.34 4.19 1yisA1 ARG 130 HB2 0.08 0.01 0.13 -0.04 1.90 2.08 1yisA1 ARG 130 HB3 0.08 0.12 0.19 -0.04 1.80 2.16 1yisA1 ARG 130 HG2 -0.00 -0.05 -0.11 -0.04 1.67 1.47 1yisA1 ARG 130 HG3 0.04 -0.05 -0.07 -0.04 1.67 1.56 1yisA1 ARG 130 HD2 0.02 -0.00 0.01 -0.04 3.22 3.21 1yisA1 ARG 130 HD3 -0.00 -0.04 -0.12 -0.04 3.22 3.02 1yisA1 PHE 131 H 0.28 0.70 -0.08 -0.55 8.34 8.68 1yisA1 PHE 131 HA 0.10 -0.04 0.38 -0.75 4.62 4.29 1yisA1 PHE 131 HB2 0.10 0.24 0.15 -0.04 3.15 3.59 1yisA1 PHE 131 HB3 0.38 0.09 0.11 -0.04 3.06 3.60 1yisA1 PHE 131 HD2 0.07 -0.05 -0.02 -0.04 7.28 7.24 1yisA1 PHE 131 HE2 0.06 -0.03 -0.11 -0.04 7.38 7.26 1yisA1 PHE 131 HZ 0.08 0.05 0.01 -0.04 7.32 7.42 1yisA1 ALA 132 H 0.30 0.67 -0.16 -0.55 8.40 8.67 1yisA1 ALA 132 HA -0.20 -0.03 0.37 -0.75 4.34 3.72 1yisA1 ALA 132 HB3 0.10 0.06 0.04 -0.04 1.41 1.57 1yisA1 THR 133 H 0.13 0.48 -0.30 -0.55 8.28 8.05 1yisA1 THR 133 HA 0.07 -0.02 0.41 -0.75 4.39 4.10 1yisA1 THR 133 HB 0.09 0.15 0.18 -0.04 4.32 4.70 1yisA1 THR 133 HG23 0.07 -0.03 -0.07 -0.04 1.22 1.15 1yisA1 VAL 134 H 0.15 0.62 -0.14 -0.55 8.24 8.32 1yisA1 VAL 134 HA 0.19 -0.01 0.40 -0.75 4.13 3.95 1yisA1 VAL 134 HB 0.22 0.20 0.23 -0.04 2.12 2.72 1yisA1 VAL 134 HG13 0.28 -0.03 -0.19 -0.04 0.97 0.98 1yisA1 VAL 134 HG23 0.03 0.01 0.06 -0.04 0.95 1.00 1yisA1 ILE 135 H 0.18 0.67 -0.04 -0.55 8.25 8.51 1yisA1 ILE 135 HA 0.08 -0.03 0.38 -0.75 4.18 3.86 1yisA1 ILE 135 HB -0.09 0.13 0.11 -0.04 1.89 1.99 1yisA1 ILE 135 HG12 0.16 -0.07 -0.05 -0.04 1.49 1.49 1yisA1 ILE 135 HG13 0.32 0.10 0.01 -0.04 1.21 1.60 1yisA1 ILE 135 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.69 1yisA1 ILE 135 HD13 -0.34 0.01 -0.18 -0.04 0.88 0.34 1yisA1 ASP 136 H 0.04 0.65 -0.23 -0.55 8.40 8.31 1yisA1 ASP 136 HA 0.00 -0.04 0.40 -0.75 4.63 4.24 1yisA1 ASP 136 HB2 0.01 0.04 0.07 -0.04 2.71 2.79 1yisA1 ASP 136 HB3 0.05 0.14 0.17 -0.04 2.70 3.02 1yisA1 ARG 137 H 0.09 0.64 -0.14 -0.55 8.46 8.50 1yisA1 ARG 137 HA 0.09 -0.00 0.45 -0.75 4.34 4.12 1yisA1 ARG 137 HB2 0.22 0.14 0.17 -0.04 1.90 2.38 1yisA1 ARG 137 HB3 0.18 -0.01 -0.12 -0.04 1.80 1.81 1yisA1 ARG 137 HG2 0.10 0.28 0.10 -0.04 1.67 2.11 1yisA1 ARG 137 HG3 0.11 -0.03 0.01 -0.04 1.67 1.72 1yisA1 ARG 137 HD2 0.08 0.00 0.01 -0.04 3.22 3.28 1yisA1 ARG 137 HD3 0.09 -0.04 0.04 -0.04 3.22 3.26 1yisA1 LEU 138 H -0.03 0.55 -0.12 -0.55 8.37 8.23 1yisA1 LEU 138 HA -0.30 0.03 0.47 -0.75 4.35 3.80 1yisA1 LEU 138 HB2 -1.12 0.02 0.08 -0.04 1.64 0.58 1yisA1 LEU 138 HB3 -0.19 0.13 0.14 -0.04 1.64 1.67 1yisA1 LEU 138 HG -0.06 0.00 -0.13 -0.04 1.64 1.41 1yisA1 LEU 138 HD13 -0.35 -0.03 0.07 -0.04 0.93 0.58 1yisA1 LEU 138 HD23 -0.16 -0.02 -0.09 -0.04 0.89 0.57 1yisA1 ALA 139 H 0.01 0.59 -0.20 -0.55 8.40 8.24 1yisA1 ALA 139 HA 0.05 -0.03 0.42 -0.75 4.34 4.03 1yisA1 ALA 139 HB3 0.02 0.03 0.09 -0.04 1.41 1.51 1yisA1 ALA 140 H 0.05 0.54 -0.20 -0.55 8.40 8.25 1yisA1 ALA 140 HA 0.03 -0.04 0.44 -0.75 4.34 4.01 1yisA1 ALA 140 HB3 0.07 0.06 0.14 -0.04 1.41 1.64 1yisA1 PHE 141 H 0.20 0.60 -0.09 -0.55 8.34 8.49 1yisA1 PHE 141 HA 0.03 0.03 0.39 -0.75 4.62 4.32 1yisA1 PHE 141 HB2 0.06 0.18 0.16 -0.04 3.15 3.51 1yisA1 PHE 141 HB3 -0.02 0.11 0.19 -0.04 3.06 3.30 1yisA1 PHE 141 HD2 0.06 0.10 -0.08 -0.04 7.28 7.32 1yisA1 PHE 141 HE2 0.10 -0.02 -0.23 -0.04 7.38 7.19 1yisA1 PHE 141 HZ 0.14 -0.06 -0.18 -0.04 7.32 7.18 1yisA1 SER 142 H 0.13 0.58 -0.24 -0.55 8.46 8.39 1yisA1 SER 142 HA -0.18 -0.07 0.35 -0.75 4.49 3.84 1yisA1 SER 142 HB2 0.03 0.12 0.13 -0.04 3.95 4.19 1yisA1 SER 142 HB3 -0.02 -0.02 0.01 -0.04 3.93 3.86 1yisA1 LEU 143 H -0.02 0.70 -0.08 -0.55 8.37 8.43 1yisA1 LEU 143 HA -0.04 -0.05 0.42 -0.75 4.35 3.93 1yisA1 LEU 143 HB2 -0.01 0.16 0.20 -0.04 1.64 1.95 1yisA1 LEU 143 HB3 -0.02 -0.06 0.00 -0.04 1.64 1.53 1yisA1 LEU 143 HG 0.00 0.08 0.06 -0.04 1.64 1.75 1yisA1 LEU 143 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1yisA1 LEU 143 HD23 -0.01 -0.03 0.01 -0.04 0.89 0.82 1yisA1 LYS 144 H -0.07 0.68 -0.14 -0.55 8.42 8.33 1yisA1 LYS 144 HA -0.06 -0.02 0.38 -0.75 4.32 3.87 1yisA1 LYS 144 HB2 -0.03 0.03 0.13 -0.04 1.87 1.95 1yisA1 LYS 144 HB3 -0.15 0.19 0.15 -0.04 1.79 1.93 1yisA1 LYS 144 HG2 -0.09 -0.06 -0.15 -0.04 1.46 1.12 1yisA1 LYS 144 HG3 -0.03 -0.06 0.08 -0.04 1.46 1.40 1yisA1 LYS 144 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1yisA1 LYS 144 HD3 -0.02 0.06 0.01 -0.04 1.68 1.68 1yisA1 LYS 144 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.89 1yisA1 LYS 144 HE3 0.00 -0.04 0.02 -0.04 2.99 2.93 1yisA1 ASN 145 H -0.25 0.43 -0.47 -0.55 8.53 7.69 1yisA1 ASN 145 HA -0.14 0.14 0.91 -0.75 4.76 4.92 1yisA1 ASN 145 HB2 -0.48 0.12 -0.00 -0.04 2.88 2.48 1yisA1 ASN 145 HB3 -0.22 -0.21 0.20 -0.04 2.79 2.51 1yisA1 ASN 145 HD21 -0.56 -0.01 -0.04 -0.04 7.03 6.38 1yisA1 ASN 145 HD22 -1.34 0.40 -0.00 -0.04 7.74 6.75 1yisA1 LYS 146 H -0.10 0.61 -0.26 -0.55 8.42 8.11 1yisA1 LYS 146 HA -0.08 -0.11 0.38 -0.75 4.32 3.76 1yisA1 LYS 146 HB2 -0.04 -0.10 0.10 -0.04 1.87 1.79 1yisA1 LYS 146 HB3 -0.05 0.08 0.16 -0.04 1.79 1.93 1yisA1 LYS 146 HG2 -0.05 0.30 0.11 -0.04 1.46 1.78 1yisA1 LYS 146 HG3 -0.04 -0.09 -0.14 -0.04 1.46 1.15 1yisA1 LYS 146 HD2 -0.02 -0.09 -0.01 -0.04 1.69 1.53 1yisA1 LYS 146 HD3 -0.03 -0.02 0.07 -0.04 1.68 1.66 1yisA1 LYS 146 HE2 -0.02 -0.05 -0.00 -0.04 2.99 2.88 1yisA1 LYS 146 HE3 -0.03 0.14 0.01 -0.04 2.99 3.08 1yisA1 GLU 147 H -0.06 0.15 -0.48 -0.55 8.60 7.67 1yisA1 GLU 147 HA -0.03 0.18 0.88 -0.75 4.29 4.57 1yisA1 GLU 147 HB2 -0.03 0.05 0.00 -0.04 2.09 2.07 1yisA1 GLU 147 HB3 -0.02 -0.01 0.16 -0.04 1.99 2.07 1yisA1 GLU 147 HG2 -0.02 0.00 -0.03 -0.04 2.34 2.25 1yisA1 GLU 147 HG3 -0.03 -0.04 -0.52 -0.04 2.34 1.71 1yisA1 VAL 148 H -0.07 0.39 -0.13 -0.55 8.24 7.89 1yisA1 VAL 148 HA -0.03 0.13 0.75 -0.75 4.13 4.23 1yisA1 VAL 148 HB -0.07 -0.05 0.28 -0.04 2.12 2.23 1yisA1 VAL 148 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 1yisA1 VAL 148 HG23 -0.06 -0.00 0.06 -0.04 0.95 0.91 1yisA1 VAL 149 H -0.01 0.18 0.15 -0.55 8.24 8.01 1yisA1 VAL 149 HA -0.02 0.17 0.67 -0.75 4.13 4.19 1yisA1 VAL 149 HB -0.00 -0.03 0.07 -0.04 2.12 2.13 1yisA1 VAL 149 HG13 -0.00 0.02 -0.16 -0.04 0.97 0.79 1yisA1 VAL 149 HG23 0.01 0.00 -0.14 -0.04 0.95 0.77 1yisA1 THR 150 H -0.03 0.71 0.33 -0.55 8.28 8.75 1yisA1 THR 150 HA -0.01 0.14 0.51 -0.75 4.39 4.28 1yisA1 THR 150 HB 0.00 0.04 -0.23 -0.04 4.32 4.09 1yisA1 THR 150 HG23 -0.01 0.00 -0.41 -0.04 1.22 0.76 1yisA1 VAL 151 H -0.02 0.15 0.09 -0.55 8.24 7.91 1yisA1 VAL 151 HA -0.05 0.18 0.92 -0.75 4.13 4.43 1yisA1 VAL 151 HB -0.05 0.07 0.11 -0.04 2.12 2.21 1yisA1 VAL 151 HG13 -0.05 0.00 -0.05 -0.04 0.97 0.83 1yisA1 VAL 151 HG23 -0.05 -0.02 -0.04 -0.04 0.95 0.80 1yisA1 GLY 152 H -0.05 0.58 0.05 -0.55 8.43 8.47 1yisA1 GLY 152 HA2 -0.01 0.11 0.49 -0.51 4.01 4.08 1yisA1 GLY 152 HA3 -0.03 0.01 0.08 -0.51 4.01 3.57 1yisA1 ARG 153 H 0.03 0.19 0.04 -0.55 8.46 8.16 1yisA1 ARG 153 HA 0.03 0.35 0.78 -0.75 4.34 4.74 1yisA1 ARG 153 HB2 0.15 -0.03 -0.14 -0.04 1.90 1.83 1yisA1 ARG 153 HB3 0.14 -0.11 -0.51 -0.04 1.80 1.28 1yisA1 ARG 153 HG2 -0.00 -0.02 -0.63 -0.04 1.67 0.98 1yisA1 ARG 153 HG3 0.03 0.04 -0.81 -0.04 1.67 0.89 1yisA1 ARG 153 HD2 0.24 -0.06 -0.19 -0.04 3.22 3.17 1yisA1 ARG 153 HD3 0.14 0.19 -0.29 -0.04 3.22 3.21 1yisA1 THR 154 H 0.08 0.80 0.15 -0.55 8.28 8.76 1yisA1 THR 154 HA -0.06 0.11 0.78 -0.75 4.39 4.47 1yisA1 THR 154 HB -0.02 -0.00 0.03 -0.04 4.32 4.29 1yisA1 THR 154 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.00 1yisA1 HIS 155 H -0.28 0.19 0.11 -0.55 8.41 7.88 1yisA1 HIS 155 HA -0.10 0.04 0.30 -0.75 4.63 4.12 1yisA1 HIS 155 HB2 0.01 0.19 0.23 -0.04 3.26 3.65 1yisA1 HIS 155 HB3 0.01 0.00 0.18 -0.04 3.20 3.35 1yisA1 HIS 155 HD2 -0.01 0.00 -0.00 -0.04 6.97 6.92 1yisA1 HIS 155 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.65 1yisA1 TYR 156 H -0.05 0.03 -0.48 -0.55 8.29 7.24 1yisA1 TYR 156 HA 0.15 -0.01 0.08 -0.75 4.56 4.03 1yisA1 TYR 156 HB2 0.14 0.26 -0.13 -0.04 3.06 3.30 1yisA1 TYR 156 HB3 0.29 0.01 0.14 -0.04 2.98 3.38 1yisA1 TYR 156 HD2 0.13 0.03 -0.09 -0.04 7.15 7.18 1yisA1 TYR 156 HE2 0.05 0.00 -0.05 -0.04 6.85 6.81 1yisA1 GLN 157 H 0.15 0.47 -0.67 -0.55 8.47 7.88 1yisA1 GLN 157 HA 0.01 0.17 0.97 -0.75 4.36 4.76 1yisA1 GLN 157 HB2 0.05 0.08 0.01 -0.04 2.15 2.24 1yisA1 GLN 157 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1yisA1 GLN 157 HG2 0.05 0.03 -0.13 -0.04 2.40 2.32 1yisA1 GLN 157 HG3 0.13 0.20 -0.27 -0.04 2.39 2.41 1yisA1 GLN 157 HE21 -0.00 -0.04 -0.00 -0.04 6.97 6.88 1yisA1 GLN 157 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1yisA1 THR 158 H -0.05 0.11 0.11 -0.55 8.28 7.90 1yisA1 THR 158 HA -0.03 0.17 0.41 -0.75 4.39 4.19 1yisA1 THR 158 HB -0.05 -0.01 0.13 -0.04 4.32 4.34 1yisA1 THR 158 HG23 -0.05 0.00 -0.10 -0.04 1.22 1.03 1yisA1 ALA 159 H -0.02 0.41 0.34 -0.55 8.40 8.58 1yisA1 ALA 159 HA -0.01 0.20 0.90 -0.75 4.34 4.68 1yisA1 ALA 159 HB3 0.02 -0.02 -0.10 -0.04 1.41 1.27 1yisA1 SER 160 H -0.05 0.21 0.29 -0.55 8.46 8.36 1yisA1 SER 160 HA -0.13 0.13 0.39 -0.75 4.49 4.13 1yisA1 SER 160 HB2 -0.06 0.01 0.23 -0.04 3.95 4.09 1yisA1 SER 160 HB3 -0.03 0.26 -0.07 -0.04 3.93 4.04 1yisA1 LEU 161 H -0.12 0.36 0.21 -0.55 8.37 8.27 1yisA1 LEU 161 HA -0.08 0.16 1.13 -0.75 4.35 4.80 1yisA1 LEU 161 HB2 -0.11 0.12 -0.03 -0.04 1.64 1.58 1yisA1 LEU 161 HB3 -0.05 0.06 -0.02 -0.04 1.64 1.58 1yisA1 LEU 161 HG -0.43 -0.06 -0.18 -0.04 1.64 0.93 1yisA1 LEU 161 HD13 -0.09 0.00 -0.04 -0.04 0.93 0.76 1yisA1 LEU 161 HD23 -0.11 0.03 -0.13 -0.04 0.89 0.63 1yisA1 VAL 162 H -0.04 0.66 0.24 -0.55 8.24 8.54 1yisA1 VAL 162 HA -0.03 0.18 0.78 -0.75 4.13 4.30 1yisA1 VAL 162 HB -0.07 -0.10 0.13 -0.04 2.12 2.03 1yisA1 VAL 162 HG13 -0.04 -0.01 -0.24 -0.04 0.97 0.63 1yisA1 VAL 162 HG23 -0.06 0.01 -0.44 -0.04 0.95 0.42 1yisA1 THR 163 H -0.07 0.11 0.18 -0.55 8.28 7.96 1yisA1 THR 163 HA -0.05 0.35 0.96 -0.75 4.39 4.90 1yisA1 THR 163 HB -0.06 0.10 -0.09 -0.04 4.32 4.22 1yisA1 THR 163 HG23 -0.03 0.04 -0.18 -0.04 1.22 1.01 1yisA1 VAL 164 H -0.07 0.78 0.25 -0.55 8.24 8.65 1yisA1 VAL 164 HA -0.08 0.03 0.35 -0.75 4.13 3.67 1yisA1 VAL 164 HB -0.12 0.07 0.17 -0.04 2.12 2.20 1yisA1 VAL 164 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.81 1yisA1 VAL 164 HG23 -0.00 0.04 -0.05 -0.04 0.95 0.90 1yisA1 GLY 165 H -0.13 0.35 -0.24 -0.55 8.43 7.86 1yisA1 GLY 165 HA2 -0.15 0.06 0.32 -0.51 4.01 3.73 1yisA1 GLY 165 HA3 -0.12 0.18 0.05 -0.51 4.01 3.61 1yisA1 LYS 166 H -0.11 0.13 -0.21 -0.55 8.42 7.67 1yisA1 LYS 166 HA -0.11 0.10 0.46 -0.75 4.32 4.00 1yisA1 LYS 166 HB2 -0.08 0.02 0.15 -0.04 1.87 1.91 1yisA1 LYS 166 HB3 -0.11 -0.02 0.19 -0.04 1.79 1.81 1yisA1 LYS 166 HG2 -0.08 -0.01 0.02 -0.04 1.46 1.35 1yisA1 LYS 166 HG3 -0.13 0.02 -0.26 -0.04 1.46 1.05 1yisA1 LYS 166 HD2 -0.13 -0.02 0.09 -0.04 1.69 1.58 1yisA1 LYS 166 HD3 -0.08 0.03 0.05 -0.04 1.68 1.64 1yisA1 LYS 166 HE2 -0.12 -0.00 -0.07 -0.04 2.99 2.76 1yisA1 LYS 166 HE3 -0.11 0.02 -0.06 -0.04 2.99 2.81 1yisA1 ARG 167 H -0.23 0.45 -0.21 -0.55 8.46 7.92 1yisA1 ARG 167 HA -0.42 0.02 0.41 -0.75 4.34 3.60 1yisA1 ARG 167 HB2 -0.29 -0.03 0.03 -0.04 1.90 1.58 1yisA1 ARG 167 HB3 -0.45 0.20 0.09 -0.04 1.80 1.60 1yisA1 ARG 167 HG2 -1.86 0.01 -0.20 -0.04 1.67 -0.42 1yisA1 ARG 167 HG3 -0.60 -0.04 0.01 -0.04 1.67 1.00 1yisA1 ARG 167 HD2 -0.18 0.03 -0.08 -0.04 3.22 2.95 1yisA1 ARG 167 HD3 0.08 -0.00 -0.08 -0.04 3.22 3.18 1yisA1 GLY 168 H -0.31 0.49 -0.18 -0.55 8.43 7.89 1yisA1 GLY 168 HA2 -0.24 0.01 0.39 -0.51 4.01 3.66 1yisA1 GLY 168 HA3 0.01 0.09 0.29 -0.51 4.01 3.88 1yisA1 VAL 169 H -0.17 0.49 -0.31 -0.55 8.24 7.70 1yisA1 VAL 169 HA -0.02 0.03 0.51 -0.75 4.13 3.89 1yisA1 VAL 169 HB -0.13 0.10 0.18 -0.04 2.12 2.23 1yisA1 VAL 169 HG13 -0.49 -0.01 -0.13 -0.04 0.97 0.30 1yisA1 VAL 169 HG23 0.11 0.00 0.06 -0.04 0.95 1.08 1yisA1 LEU 170 H -0.28 0.37 -0.27 -0.55 8.37 7.64 1yisA1 LEU 170 HA -0.19 0.02 0.47 -0.75 4.35 3.90 1yisA1 LEU 170 HB2 -0.20 0.01 0.11 -0.04 1.64 1.51 1yisA1 LEU 170 HB3 -0.36 0.18 0.21 -0.04 1.64 1.63 1yisA1 LEU 170 HG 0.02 -0.00 -0.16 -0.04 1.64 1.45 1yisA1 LEU 170 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 1yisA1 LEU 170 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.74 1yisA1 TRP 171 H -0.15 0.53 -0.13 -0.55 7.97 7.67 1yisA1 TRP 171 HA 0.01 0.03 0.45 -0.75 4.62 4.35 1yisA1 TRP 171 HB2 -0.03 0.17 0.14 -0.04 3.23 3.48 1yisA1 TRP 171 HB3 0.04 -0.06 0.01 -0.04 3.23 3.18 1yisA1 TRP 171 HD1 0.02 -0.03 -0.09 -0.04 7.22 7.08 1yisA1 TRP 171 HE1 0.05 -0.03 -0.03 -0.04 10.20 10.15 1yisA1 TRP 171 HE3 -0.03 0.04 0.00 -0.04 7.59 7.56 1yisA1 TRP 171 HZ2 0.07 -0.03 -0.13 -0.04 7.44 7.31 1yisA1 TRP 171 HZ3 -0.02 0.01 -0.09 -0.04 7.13 7.00 1yisA1 TRP 171 HH2 0.08 -0.02 -0.13 -0.04 7.19 7.08 1yisA1 ALA 172 H 0.13 0.54 -0.13 -0.55 8.40 8.40 1yisA1 ALA 172 HA 0.14 -0.01 0.36 -0.75 4.34 4.07 1yisA1 ALA 172 HB3 0.14 0.03 0.07 -0.04 1.41 1.61 1yisA1 GLN 173 H -0.06 0.47 -0.42 -0.55 8.47 7.91 1yisA1 GLN 173 HA 0.26 0.00 0.43 -0.75 4.36 4.29 1yisA1 GLN 173 HB2 -0.54 0.01 0.10 -0.04 2.15 1.68 1yisA1 GLN 173 HB3 -0.13 0.13 0.12 -0.04 2.02 2.10 1yisA1 GLN 173 HG2 0.03 0.02 -0.25 -0.04 2.40 2.16 1yisA1 GLN 173 HG3 0.12 -0.04 0.02 -0.04 2.39 2.45 1yisA1 GLN 173 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1yisA1 GLN 173 HE22 0.16 0.00 -0.02 -0.04 7.69 7.79 1yisA1 GLU 174 H 0.10 0.35 -0.17 -0.55 8.60 8.33 1yisA1 GLU 174 HA 0.08 0.01 0.42 -0.75 4.29 4.04 1yisA1 GLU 174 HB2 0.14 0.15 0.22 -0.04 2.09 2.56 1yisA1 GLU 174 HB3 0.09 -0.09 0.07 -0.04 1.99 2.01 1yisA1 GLU 174 HG2 0.11 0.18 0.12 -0.04 2.34 2.71 1yisA1 GLU 174 HG3 0.12 -0.06 0.06 -0.04 2.34 2.42 1yisA1 LEU 175 H 0.17 0.44 -0.13 -0.55 8.37 8.30 1yisA1 LEU 175 HA 0.27 0.00 0.42 -0.75 4.35 4.28 1yisA1 LEU 175 HB2 0.22 0.09 0.08 -0.04 1.64 1.99 1yisA1 LEU 175 HB3 0.45 -0.06 -0.02 -0.04 1.64 1.98 1yisA1 LEU 175 HG 0.18 0.06 -0.04 -0.04 1.64 1.79 1yisA1 LEU 175 HD13 0.27 -0.02 -0.10 -0.04 0.93 1.04 1yisA1 LEU 175 HD23 0.13 -0.02 -0.04 -0.04 0.89 0.92 1yisA1 LEU 176 H 0.15 0.57 -0.21 -0.55 8.37 8.32 1yisA1 LEU 176 HA -0.04 -0.03 0.28 -0.75 4.35 3.81 1yisA1 LEU 176 HB2 0.12 0.08 0.10 -0.04 1.64 1.89 1yisA1 LEU 176 HB3 0.19 0.08 0.16 -0.04 1.64 2.03 1yisA1 LEU 176 HG 0.04 -0.04 0.08 -0.04 1.64 1.67 1yisA1 LEU 176 HD13 -0.20 -0.01 0.03 -0.04 0.93 0.71 1yisA1 LEU 176 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.72 1yisA1 ALA 178 HA 0.03 -0.11 0.33 -0.75 4.34 3.83 1yisA1 ALA 178 HB3 0.22 0.04 -0.04 -0.04 1.41 1.59 1yisA1 PHE 179 H -0.04 0.73 -0.81 -0.55 8.34 7.67 1yisA1 PHE 179 HA -0.75 -0.05 0.38 -0.75 4.62 3.45 1yisA1 PHE 179 HB2 -1.29 0.03 0.03 -0.04 3.15 1.88 1yisA1 PHE 179 HB3 -0.39 0.17 0.16 -0.04 3.06 2.95 1yisA1 PHE 179 HD2 -0.73 -0.01 -0.17 -0.04 7.28 6.33 1yisA1 PHE 179 HE2 -0.27 0.14 0.01 -0.04 7.38 7.22 1yisA1 PHE 179 HZ -1.32 0.03 0.01 -0.04 7.32 6.00 1yisA1 GLN 180 H 0.08 0.78 0.32 -0.55 8.47 9.11 1yisA1 GLN 180 HA 0.01 0.04 0.44 -0.75 4.36 4.09 1yisA1 GLN 180 HB2 0.06 0.01 0.01 -0.04 2.15 2.18 1yisA1 GLN 180 HB3 0.05 -0.06 0.03 -0.04 2.02 2.00 1yisA1 GLN 180 HG2 0.13 -0.03 0.05 -0.04 2.40 2.51 1yisA1 GLN 180 HG3 0.13 0.37 0.17 -0.04 2.39 3.02 1yisA1 GLN 180 HE21 0.04 -0.04 -0.00 -0.04 6.97 6.93 1yisA1 GLN 180 HE22 0.05 0.02 0.02 -0.04 7.69 7.73 1yisA1 SER 181 H -0.00 0.23 -0.31 -0.55 8.46 7.83 1yisA1 SER 181 HA 0.05 0.02 0.43 -0.75 4.49 4.23 1yisA1 SER 181 HB2 0.04 -0.02 0.10 -0.04 3.95 4.04 1yisA1 SER 181 HB3 -0.01 0.23 0.22 -0.04 3.93 4.33 1yisA1 LEU 182 H -0.08 0.66 0.02 -0.55 8.37 8.42 1yisA1 LEU 182 HA 0.04 -0.02 0.44 -0.75 4.35 4.05 1yisA1 LEU 182 HB2 -0.01 0.01 0.05 -0.04 1.64 1.66 1yisA1 LEU 182 HB3 -0.19 0.12 0.12 -0.04 1.64 1.65 1yisA1 LEU 182 HG -0.04 0.01 -0.15 -0.04 1.64 1.42 1yisA1 LEU 182 HD13 0.02 -0.03 0.02 -0.04 0.93 0.90 1yisA1 LEU 182 HD23 0.07 -0.01 -0.06 -0.04 0.89 0.85 1yisA1 SER 183 H -0.31 0.69 -0.15 -0.55 8.46 8.14 1yisA1 SER 183 HA -0.22 0.01 0.44 -0.75 4.49 3.97 1yisA1 SER 183 HB2 -0.84 0.05 0.09 -0.04 3.95 3.21 1yisA1 SER 183 HB3 -0.19 0.05 0.17 -0.04 3.93 3.92 1yisA1 GLU 184 H -0.02 0.61 -0.12 -0.55 8.60 8.52 1yisA1 GLU 184 HA 0.00 0.03 0.48 -0.75 4.29 4.05 1yisA1 GLU 184 HB2 0.03 0.04 0.13 -0.04 2.09 2.24 1yisA1 GLU 184 HB3 0.06 0.09 0.16 -0.04 1.99 2.26 1yisA1 GLU 184 HG2 0.04 -0.02 -0.21 -0.04 2.34 2.10 1yisA1 GLU 184 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 1yisA1 PHE 185 H 0.16 0.55 -0.13 -0.55 8.34 8.37 1yisA1 PHE 185 HA 0.02 -0.03 0.37 -0.75 4.62 4.23 1yisA1 PHE 185 HB2 0.03 -0.01 0.07 -0.04 3.15 3.20 1yisA1 PHE 185 HB3 -0.00 0.14 0.14 -0.04 3.06 3.30 1yisA1 PHE 185 HD2 0.05 0.02 -0.13 -0.04 7.28 7.18 1yisA1 PHE 185 HE2 0.10 -0.00 -0.04 -0.04 7.38 7.39 1yisA1 PHE 185 HZ 0.12 -0.05 -0.08 -0.04 7.32 7.26 1yisA1 ARG 186 H 0.07 0.45 -0.32 -0.55 8.46 8.09 1yisA1 ARG 186 HA -0.11 -0.01 0.39 -0.75 4.34 3.85 1yisA1 ARG 186 HB2 0.04 0.08 0.13 -0.04 1.90 2.11 1yisA1 ARG 186 HB3 -0.02 0.15 0.12 -0.04 1.80 2.00 1yisA1 ARG 186 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 1yisA1 ARG 186 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.57 1yisA1 ARG 186 HD2 -0.04 0.02 -0.18 -0.04 3.22 2.98 1yisA1 ARG 186 HD3 -0.11 0.02 -0.20 -0.04 3.22 2.89 1yisA1 ASP 187 H -0.06 0.34 -0.21 -0.55 8.40 7.93 1yisA1 ASP 187 HA -0.11 0.03 0.45 -0.75 4.63 4.25 1yisA1 ASP 187 HB2 -0.04 0.07 0.11 -0.04 2.71 2.80 1yisA1 ASP 187 HB3 -0.05 -0.09 0.04 -0.04 2.70 2.56 1yisA1 LYS 188 H -0.15 0.44 -0.29 -0.55 8.42 7.87 1yisA1 LYS 188 HA -0.11 0.11 0.62 -0.75 4.32 4.19 1yisA1 LYS 188 HB2 -0.10 0.07 0.09 -0.04 1.87 1.88 1yisA1 LYS 188 HB3 -0.08 -0.09 0.08 -0.04 1.79 1.65 1yisA1 LYS 188 HG2 -0.05 -0.04 -0.07 -0.04 1.46 1.27 1yisA1 LYS 188 HG3 -0.04 0.11 -0.04 -0.04 1.46 1.45 1yisA1 LYS 188 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 1yisA1 LYS 188 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 1yisA1 LYS 188 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1yisA1 LYS 188 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1yisA1 ARG 190 HA -0.02 -0.01 -0.20 -0.75 4.34 3.36 1yisA1 ARG 190 HB2 -1.08 -0.10 0.06 -0.04 1.90 0.74 1yisA1 ARG 190 HB3 -0.72 -0.09 -0.29 -0.04 1.80 0.65 1yisA1 ARG 190 HG2 -0.34 -0.05 -0.23 -0.04 1.67 1.01 1yisA1 ARG 190 HG3 -0.23 0.17 -0.20 -0.04 1.67 1.37 1yisA1 ARG 190 HD2 -0.23 0.07 0.08 -0.04 3.22 3.10 1yisA1 ARG 190 HD3 -0.48 -0.05 0.05 -0.04 3.22 2.70 1yisA1 PHE 191 H 0.12 0.64 0.22 -0.55 8.34 8.77 1yisA1 PHE 191 HA -0.52 0.04 0.57 -0.75 4.62 3.95 1yisA1 PHE 191 HB2 -0.47 0.15 0.16 -0.04 3.15 2.95 1yisA1 PHE 191 HB3 -0.16 -0.02 0.05 -0.04 3.06 2.89 1yisA1 PHE 191 HD2 -0.89 0.05 -0.03 -0.04 7.28 6.37 1yisA1 PHE 191 HE2 -0.14 0.03 -0.04 -0.04 7.38 7.19 1yisA1 PHE 191 HZ -0.02 0.01 0.00 -0.04 7.32 7.27 1yisA1 ARG 192 H -0.75 0.09 0.15 -0.55 8.46 7.40 1yisA1 ARG 192 HA 0.14 0.07 0.51 -0.75 4.34 4.30 1yisA1 ARG 192 HB2 0.06 -0.07 0.03 -0.04 1.90 1.88 1yisA1 ARG 192 HB3 -0.30 -0.03 0.10 -0.04 1.80 1.53 1yisA1 ARG 192 HG2 0.02 0.17 -0.50 -0.04 1.67 1.33 1yisA1 ARG 192 HG3 0.06 -0.02 -0.21 -0.04 1.67 1.46 1yisA1 ARG 192 HD2 0.06 -0.19 -0.01 -0.04 3.22 3.04 1yisA1 ARG 192 HD3 -0.03 0.04 -0.05 -0.04 3.22 3.14 1yisA1 GLY 193 H -0.81 -0.02 0.02 -0.55 8.43 7.07 1yisA1 GLY 193 HA2 0.25 0.02 0.24 -0.51 4.01 4.01 1yisA1 GLY 193 HA3 0.15 0.19 0.41 -0.51 4.01 4.25 1yisA1 ILE 194 H 0.05 0.20 0.17 -0.55 8.25 8.12 1yisA1 ILE 194 HA 0.12 0.03 0.80 -0.75 4.18 4.38 1yisA1 ILE 194 HB -0.78 -0.10 -0.01 -0.04 1.89 0.96 1yisA1 ILE 194 HG12 -0.17 0.01 0.03 -0.04 1.49 1.31 1yisA1 ILE 194 HG13 -0.16 0.07 0.16 -0.04 1.21 1.24 1yisA1 ILE 194 HG23 -0.37 0.01 -0.10 -0.04 0.93 0.43 1yisA1 ILE 194 HD13 -0.63 0.04 -0.04 -0.04 0.88 0.21 1yisA1 LYS 195 H 0.19 -0.12 0.18 -0.55 8.42 8.11 1yisA1 LYS 195 HA 0.10 0.23 0.65 -0.75 4.32 4.55 1yisA1 LYS 195 HB2 0.08 0.05 -0.16 -0.04 1.87 1.81 1yisA1 LYS 195 HB3 0.07 0.00 -0.02 -0.04 1.79 1.80 1yisA1 LYS 195 HG2 0.08 0.01 -0.86 -0.04 1.46 0.66 1yisA1 LYS 195 HG3 0.07 -0.03 -0.32 -0.04 1.46 1.13 1yisA1 LYS 195 HD2 0.07 -0.02 -0.06 -0.04 1.69 1.63 1yisA1 LYS 195 HD3 0.06 0.15 0.12 -0.04 1.68 1.97 1yisA1 LYS 195 HE2 0.12 -0.17 -0.44 -0.04 2.99 2.47 1yisA1 LYS 195 HE3 0.09 0.01 -0.12 -0.04 2.99 2.93 1yisA1 GLY 196 H 0.28 -0.03 0.18 -0.55 8.43 8.31 1yisA1 GLY 196 HA2 0.10 0.14 0.41 -0.51 4.01 4.16 1yisA1 GLY 196 HA3 0.10 -0.11 0.70 -0.51 4.01 4.19 1yisA1 ALA 197 H 0.02 0.13 0.19 -0.55 8.40 8.19 1yisA1 ALA 197 HA 0.02 0.11 0.53 -0.75 4.34 4.25 1yisA1 ALA 197 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 1yisA1 THR 198 H 0.02 -0.14 -0.09 -0.55 8.28 7.52 1yisA1 THR 198 HA 0.00 0.25 0.85 -0.75 4.39 4.73 1yisA1 THR 198 HB 0.00 0.06 0.15 -0.04 4.32 4.50 1yisA1 THR 198 HG23 -0.00 -0.00 -0.14 -0.04 1.22 1.04 1yisA1 GLY 199 H 0.04 -0.08 -0.26 -0.55 8.43 7.59 1yisA1 GLY 199 HA2 0.05 0.11 0.23 -0.51 4.01 3.88 1yisA1 GLY 199 HA3 0.02 0.40 0.65 -0.51 4.01 4.57 1yisA1 THR 200 H 0.04 -0.20 -0.04 -0.55 8.28 7.53 1yisA1 THR 200 HA 0.04 0.33 0.73 -0.75 4.39 4.74 1yisA1 THR 200 HB 0.03 0.07 0.09 -0.04 4.32 4.48 1yisA1 THR 200 HG23 0.02 0.02 -0.07 -0.04 1.22 1.16 1yisA1 GLN 201 H 0.10 0.13 -0.05 -0.55 8.47 8.10 1yisA1 GLN 201 HA 0.25 -0.09 0.05 -0.75 4.36 3.82 1yisA1 GLN 201 HB2 0.11 0.33 0.05 -0.04 2.15 2.59 1yisA1 GLN 201 HB3 0.22 -0.10 0.08 -0.04 2.02 2.17 1yisA1 GLN 201 HG2 0.14 -0.10 -0.27 -0.04 2.40 2.12 1yisA1 GLN 201 HG3 0.10 0.12 -0.46 -0.04 2.39 2.11 1yisA1 GLN 201 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1yisA1 GLN 201 HE22 0.01 0.33 0.02 -0.04 7.69 8.01 1yisA1 ASP 202 H 0.06 0.02 -0.30 -0.55 8.40 7.63 1yisA1 ASP 202 HA 0.05 0.16 0.32 -0.75 4.63 4.41 1yisA1 ASP 202 HB2 0.02 0.04 0.04 -0.04 2.71 2.78 1yisA1 ASP 202 HB3 0.00 -0.06 0.04 -0.04 2.70 2.64 1yisA1 SER 203 H -0.04 -0.00 -0.17 -0.55 8.46 7.70 1yisA1 SER 203 HA -0.10 0.11 0.44 -0.75 4.49 4.18 1yisA1 SER 203 HB2 -0.37 0.03 0.13 -0.04 3.95 3.69 1yisA1 SER 203 HB3 -0.33 0.08 0.06 -0.04 3.93 3.70 1yisA1 PHE 204 H 0.00 0.06 -0.22 -0.55 8.34 7.63 1yisA1 PHE 204 HA -0.07 0.12 0.45 -0.75 4.62 4.37 1yisA1 PHE 204 HB2 0.09 0.08 0.05 -0.04 3.15 3.33 1yisA1 PHE 204 HB3 0.21 0.05 -0.04 -0.04 3.06 3.24 1yisA1 PHE 204 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.15 1yisA1 PHE 204 HE2 -0.06 -0.06 -0.04 -0.04 7.38 7.18 1yisA1 PHE 204 HZ -0.21 -0.06 -0.17 -0.04 7.32 6.83 1yisA1 LEU 205 H 0.17 0.44 -0.22 -0.55 8.37 8.21 1yisA1 LEU 205 HA 0.22 0.07 0.27 -0.75 4.35 4.15 1yisA1 LEU 205 HB2 0.11 0.11 0.02 -0.04 1.64 1.85 1yisA1 LEU 205 HB3 0.07 0.08 0.10 -0.04 1.64 1.86 1yisA1 LEU 205 HG 0.07 -0.07 -0.20 -0.04 1.64 1.40 1yisA1 LEU 205 HD13 0.09 0.05 -0.31 -0.04 0.93 0.72 1yisA1 LEU 205 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1yisA1 THR 206 H 0.03 0.55 -0.11 -0.55 8.28 8.20 1yisA1 THR 206 HA 0.02 -0.00 0.40 -0.75 4.39 4.05 1yisA1 THR 206 HB -0.04 0.11 0.14 -0.04 4.32 4.48 1yisA1 THR 206 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.07 1yisA1 LEU 207 H -0.05 0.35 -0.37 -0.55 8.37 7.75 1yisA1 LEU 207 HA -0.14 0.01 0.39 -0.75 4.35 3.86 1yisA1 LEU 207 HB2 -0.19 0.15 0.19 -0.04 1.64 1.75 1yisA1 LEU 207 HB3 -0.37 0.14 0.06 -0.04 1.64 1.43 1yisA1 LEU 207 HG -0.36 0.00 -0.01 -0.04 1.64 1.23 1yisA1 LEU 207 HD13 -0.17 -0.02 0.00 -0.04 0.93 0.71 1yisA1 LEU 207 HD23 -0.20 -0.02 -0.12 -0.04 0.89 0.50 1yisA1 PHE 208 H 0.10 0.33 -0.47 -0.55 8.34 7.75 1yisA1 PHE 208 HA 0.03 0.20 0.79 -0.75 4.62 4.88 1yisA1 PHE 208 HB2 0.05 0.04 0.10 -0.04 3.15 3.30 1yisA1 PHE 208 HB3 0.03 -0.11 0.22 -0.04 3.06 3.16 1yisA1 PHE 208 HD2 0.06 0.03 -0.08 -0.04 7.28 7.25 1yisA1 PHE 208 HE2 0.04 0.02 -0.10 -0.04 7.38 7.30 1yisA1 PHE 208 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.26 1yisA1 ALA 209 H 0.05 0.47 -0.47 -0.55 8.40 7.90 1yisA1 ALA 209 HA 0.04 0.05 0.35 -0.75 4.34 4.02 1yisA1 ALA 209 HB3 0.05 0.02 0.02 -0.04 1.41 1.47 1yisA1 GLY 210 H 0.09 0.66 -0.17 -0.55 8.43 8.46 1yisA1 GLY 210 HA2 0.06 -0.08 0.19 -0.51 4.01 3.67 1yisA1 GLY 210 HA3 0.04 0.10 0.48 -0.51 4.01 4.12 1yisA1 ASP 211 H 0.11 0.55 -0.36 -0.55 8.40 8.16 1yisA1 ASP 211 HA 0.02 0.06 0.64 -0.75 4.63 4.59 1yisA1 ASP 211 HB2 0.04 0.16 0.12 -0.04 2.71 2.98 1yisA1 ASP 211 HB3 0.02 0.06 0.23 -0.04 2.70 2.97 1yisA1 GLU 212 H 0.01 0.28 0.25 -0.55 8.60 8.59 1yisA1 GLU 212 HA 0.02 0.09 0.42 -0.75 4.29 4.07 1yisA1 GLU 212 HB2 0.00 0.00 0.13 -0.04 2.09 2.19 1yisA1 GLU 212 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 1yisA1 GLU 212 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.31 1yisA1 GLU 212 HG3 0.02 0.10 0.10 -0.04 2.34 2.53 1yisA1 SER 213 H -0.04 0.14 -0.06 -0.55 8.46 7.95 1yisA1 SER 213 HA -0.05 0.10 0.42 -0.75 4.49 4.20 1yisA1 SER 213 HB2 -0.05 0.06 0.06 -0.04 3.95 3.98 1yisA1 SER 213 HB3 -0.04 0.02 0.10 -0.04 3.93 3.97 1yisA1 LYS 214 H -0.18 0.17 -0.41 -0.55 8.42 7.45 1yisA1 LYS 214 HA -0.35 0.11 0.49 -0.75 4.32 3.82 1yisA1 LYS 214 HB2 -0.70 0.16 0.10 -0.04 1.87 1.38 1yisA1 LYS 214 HB3 -1.44 0.07 0.06 -0.04 1.79 0.43 1yisA1 LYS 214 HG2 -0.23 0.02 0.02 -0.04 1.46 1.23 1yisA1 LYS 214 HG3 -0.17 -0.15 0.03 -0.04 1.46 1.12 1yisA1 LYS 214 HD2 -0.02 -0.04 0.06 -0.04 1.69 1.65 1yisA1 LYS 214 HD3 -0.03 0.04 0.10 -0.04 1.68 1.74 1yisA1 LYS 214 HE2 0.12 0.02 0.09 -0.04 2.99 3.18 1yisA1 LYS 214 HE3 -0.12 0.07 0.11 -0.04 2.99 3.01 1yisA1 VAL 215 H -0.16 0.25 -0.22 -0.55 8.24 7.56 1yisA1 VAL 215 HA 0.01 0.04 0.38 -0.75 4.13 3.81 1yisA1 VAL 215 HB 0.02 0.15 0.15 -0.04 2.12 2.40 1yisA1 VAL 215 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.87 1yisA1 VAL 215 HG23 0.22 0.04 -0.14 -0.04 0.95 1.03 1yisA1 GLU 216 H -0.07 0.54 -0.08 -0.55 8.60 8.45 1yisA1 GLU 216 HA -0.03 0.07 0.42 -0.75 4.29 4.00 1yisA1 GLU 216 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 1yisA1 GLU 216 HB3 -0.05 0.06 0.13 -0.04 1.99 2.09 1yisA1 GLU 216 HG2 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1yisA1 GLU 216 HG3 -0.02 0.00 -0.13 -0.04 2.34 2.15 1yisA1 ALA 217 H -0.12 0.55 -0.21 -0.55 8.40 8.07 1yisA1 ALA 217 HA -0.06 0.02 0.42 -0.75 4.34 3.97 1yisA1 ALA 217 HB3 -0.11 0.03 0.12 -0.04 1.41 1.40 1yisA1 LEU 218 H -0.14 0.55 -0.28 -0.55 8.37 7.96 1yisA1 LEU 218 HA -0.01 0.03 0.41 -0.75 4.35 4.02 1yisA1 LEU 218 HB2 0.05 0.09 0.09 -0.04 1.64 1.83 1yisA1 LEU 218 HB3 -0.08 0.11 0.17 -0.04 1.64 1.81 1yisA1 LEU 218 HG -0.17 -0.07 -0.21 -0.04 1.64 1.15 1yisA1 LEU 218 HD13 0.09 0.00 -0.05 -0.04 0.93 0.93 1yisA1 LEU 218 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 1yisA1 ASP 219 H -0.07 0.55 -0.15 -0.55 8.40 8.18 1yisA1 ASP 219 HA -0.02 -0.14 0.45 -0.75 4.63 4.16 1yisA1 ASP 219 HB2 -0.05 0.07 0.18 -0.04 2.71 2.87 1yisA1 ASP 219 HB3 -0.01 0.12 0.15 -0.04 2.70 2.92 1yisA1 GLU 220 H -0.02 0.53 -0.21 -0.55 8.60 8.35 1yisA1 GLU 220 HA -0.00 0.06 0.43 -0.75 4.29 4.02 1yisA1 GLU 220 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 1yisA1 GLU 220 HB3 -0.03 0.07 0.14 -0.04 1.99 2.12 1yisA1 GLU 220 HG2 -0.04 -0.02 -0.14 -0.04 2.34 2.11 1yisA1 GLU 220 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 1yisA1 LEU 221 H -0.02 0.68 -0.09 -0.55 8.37 8.39 1yisA1 LEU 221 HA -0.05 0.02 0.42 -0.75 4.35 3.99 1yisA1 LEU 221 HB2 -0.02 0.23 0.17 -0.04 1.64 1.98 1yisA1 LEU 221 HB3 0.01 -0.01 0.16 -0.04 1.64 1.77 1yisA1 LEU 221 HG 0.01 -0.04 -0.06 -0.04 1.64 1.51 1yisA1 LEU 221 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 1yisA1 LEU 221 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1yisA1 VAL 222 H 0.03 0.69 -0.04 -0.55 8.24 8.37 1yisA1 VAL 222 HA 0.04 0.03 0.35 -0.75 4.13 3.80 1yisA1 VAL 222 HB 0.20 0.05 0.07 -0.04 2.12 2.40 1yisA1 VAL 222 HG13 0.55 -0.02 -0.15 -0.04 0.97 1.31 1yisA1 VAL 222 HG23 0.16 0.03 -0.02 -0.04 0.95 1.08 1yisA1 THR 223 H 0.03 0.41 -0.35 -0.55 8.28 7.81 1yisA1 THR 223 HA -0.47 -0.06 0.37 -0.75 4.39 3.47 1yisA1 THR 223 HB -0.03 0.15 0.09 -0.04 4.32 4.49 1yisA1 THR 223 HG23 -0.07 0.03 -0.23 -0.04 1.22 0.92 1yisA1 LYS 224 H -0.13 0.49 -0.23 -0.55 8.42 7.99 1yisA1 LYS 224 HA -0.17 0.09 0.42 -0.75 4.32 3.92 1yisA1 LYS 224 HB2 -0.09 0.09 0.13 -0.04 1.87 1.96 1yisA1 LYS 224 HB3 -0.13 0.09 0.17 -0.04 1.79 1.88 1yisA1 LYS 224 HG2 -0.12 -0.03 -0.10 -0.04 1.46 1.17 1yisA1 LYS 224 HG3 -0.10 -0.00 0.04 -0.04 1.46 1.35 1yisA1 LYS 224 HD2 -0.06 -0.00 -0.02 -0.04 1.69 1.57 1yisA1 LYS 224 HD3 -0.07 -0.02 -0.02 -0.04 1.68 1.53 1yisA1 LYS 224 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.88 1yisA1 LYS 224 HE3 -0.05 -0.04 -0.02 -0.04 2.99 2.84 1yisA1 LYS 225 H -0.32 0.49 -0.09 -0.55 8.42 7.94 1yisA1 LYS 225 HA -0.49 0.03 0.46 -0.75 4.32 3.57 1yisA1 LYS 225 HB2 -0.69 0.07 0.16 -0.04 1.87 1.37 1yisA1 LYS 225 HB3 -1.76 -0.05 0.04 -0.04 1.79 -0.03 1yisA1 LYS 225 HG2 -0.22 -0.04 0.03 -0.04 1.46 1.19 1yisA1 LYS 225 HG3 -0.20 0.15 0.05 -0.04 1.46 1.42 1yisA1 LYS 225 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 1yisA1 LYS 225 HD3 0.12 -0.06 0.05 -0.04 1.68 1.75 1yisA1 LYS 225 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 1yisA1 LYS 225 HE3 0.13 -0.07 -0.08 -0.04 2.99 2.92 1yisA1 ALA 226 H -0.71 0.45 -0.27 -0.55 8.40 7.33 1yisA1 ALA 226 HA -1.21 0.03 0.46 -0.75 4.34 2.87 1yisA1 ALA 226 HB3 -0.57 -0.01 0.10 -0.04 1.41 0.88 1yisA1 ASN 227 H -0.38 0.30 -0.82 -0.55 8.53 7.08 1yisA1 ASN 227 HA -0.18 0.08 0.27 -0.75 4.76 4.17 1yisA1 ASN 227 HB2 -0.11 -0.01 -0.34 -0.04 2.88 2.38 1yisA1 ASN 227 HB3 -0.11 0.06 0.24 -0.04 2.79 2.94 1yisA1 ASN 227 HD21 -0.09 -0.05 0.04 -0.04 7.03 6.88 1yisA1 ASN 227 HD22 -0.11 0.01 0.08 -0.04 7.74 7.68 1yisA1 PHE 228 H -0.15 0.55 0.00 -0.55 8.34 8.19 1yisA1 PHE 228 HA -0.17 0.17 0.95 -0.75 4.62 4.82 1yisA1 PHE 228 HB2 -0.60 0.01 0.05 -0.04 3.15 2.57 1yisA1 PHE 228 HB3 -0.17 0.07 -0.03 -0.04 3.06 2.89 1yisA1 PHE 228 HD2 -0.22 0.08 -0.19 -0.04 7.28 6.92 1yisA1 PHE 228 HE2 0.02 0.04 -0.09 -0.04 7.38 7.31 1yisA1 PHE 228 HZ 0.08 0.04 -0.14 -0.04 7.32 7.27 1yisA1 SER 229 H -0.13 0.20 0.14 -0.55 8.46 8.13 1yisA1 SER 229 HA -0.06 0.12 0.61 -0.75 4.49 4.41 1yisA1 SER 229 HB2 -0.09 0.08 0.09 -0.04 3.95 3.99 1yisA1 SER 229 HB3 -0.06 -0.04 0.06 -0.04 3.93 3.85 1yisA1 ASN 230 H 0.05 0.10 -0.01 -0.55 8.53 8.12 1yisA1 ASN 230 HA -0.02 0.19 0.92 -0.75 4.76 5.10 1yisA1 ASN 230 HB2 -0.04 0.07 -0.21 -0.04 2.88 2.67 1yisA1 ASN 230 HB3 -0.09 -0.00 -0.01 -0.04 2.79 2.64 1yisA1 ASN 230 HD21 -0.05 -0.01 -0.13 -0.04 7.03 6.79 1yisA1 ASN 230 HD22 -0.05 0.07 -0.15 -0.04 7.74 7.58 1yisA1 ARG 231 H -0.04 0.32 0.15 -0.55 8.46 8.34 1yisA1 ARG 231 HA 0.02 0.02 0.71 -0.75 4.34 4.34 1yisA1 ARG 231 HB2 0.14 0.10 -0.11 -0.04 1.90 1.99 1yisA1 ARG 231 HB3 0.11 -0.02 -0.31 -0.04 1.80 1.54 1yisA1 ARG 231 HG2 0.03 -0.09 -0.12 -0.04 1.67 1.45 1yisA1 ARG 231 HG3 0.06 0.16 -0.43 -0.04 1.67 1.42 1yisA1 ARG 231 HD2 0.07 0.02 -0.22 -0.04 3.22 3.05 1yisA1 ARG 231 HD3 0.08 0.01 -0.19 -0.04 3.22 3.08 1yisA1 PHE 232 H 0.16 0.67 0.15 -0.55 8.34 8.77 1yisA1 PHE 232 HA 0.04 0.01 0.58 -0.75 4.62 4.49 1yisA1 PHE 232 HB2 0.04 0.08 0.05 -0.04 3.15 3.28 1yisA1 PHE 232 HB3 0.05 0.04 -0.11 -0.04 3.06 3.00 1yisA1 PHE 232 HD2 0.04 0.02 -0.07 -0.04 7.28 7.22 1yisA1 PHE 232 HE2 0.04 0.04 -0.01 -0.04 7.38 7.41 1yisA1 PHE 232 HZ 0.12 -0.03 -0.00 -0.04 7.32 7.36 1yisA1 LEU 233 H 0.21 -0.05 0.22 -0.55 8.37 8.21 1yisA1 LEU 233 HA 0.09 0.22 0.80 -0.75 4.35 4.71 1yisA1 LEU 233 HB2 0.08 -0.07 0.13 -0.04 1.64 1.74 1yisA1 LEU 233 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 1yisA1 LEU 233 HG 0.05 0.10 -0.17 -0.04 1.64 1.57 1yisA1 LEU 233 HD13 0.03 -0.01 0.00 -0.04 0.93 0.91 1yisA1 LEU 233 HD23 0.04 0.02 -0.03 -0.04 0.89 0.88 1yisA1 ILE 234 H 0.17 -0.06 0.19 -0.55 8.25 7.99 1yisA1 ILE 234 HA 0.06 0.24 0.92 -0.75 4.18 4.64 1yisA1 ILE 234 HB 0.09 -0.05 0.18 -0.04 1.89 2.07 1yisA1 ILE 234 HG12 0.07 -0.08 -0.06 -0.04 1.49 1.38 1yisA1 ILE 234 HG13 0.05 -0.01 0.01 -0.04 1.21 1.23 1yisA1 ILE 234 HG23 0.03 0.00 -0.11 -0.04 0.93 0.81 1yisA1 ILE 234 HD13 0.04 0.05 -0.03 -0.04 0.88 0.90 1yisA1 THR 235 H 0.02 0.40 0.23 -0.55 8.28 8.39 1yisA1 THR 235 HA -0.08 0.02 0.50 -0.75 4.39 4.06 1yisA1 THR 235 HB -0.09 0.19 -0.06 -0.04 4.32 4.32 1yisA1 THR 235 HG23 -0.04 -0.02 -0.43 -0.04 1.22 0.68 1yisA1 GLY 236 H -0.07 0.21 -0.00 -0.55 8.43 8.02 1yisA1 GLY 236 HA2 -0.01 0.30 0.76 -0.51 4.01 4.55 1yisA1 GLY 236 HA3 -0.03 0.02 0.45 -0.51 4.01 3.94 1yisA1 GLN 237 H -0.03 0.58 0.24 -0.55 8.47 8.71 1yisA1 GLN 237 HA 0.00 0.01 0.15 -0.75 4.36 3.77 1yisA1 GLN 237 HB2 -0.01 0.19 0.20 -0.04 2.15 2.49 1yisA1 GLN 237 HB3 -0.03 -0.03 0.17 -0.04 2.02 2.08 1yisA1 GLN 237 HG2 -0.03 -0.08 -0.19 -0.04 2.40 2.06 1yisA1 GLN 237 HG3 -0.00 -0.07 0.12 -0.04 2.39 2.40 1yisA1 GLN 237 HE21 -0.02 -0.07 0.04 -0.04 6.97 6.88 1yisA1 GLN 237 HE22 -0.01 0.40 0.18 -0.04 7.69 8.22 1yisA1 THR 238 H -0.08 0.10 -0.05 -0.55 8.28 7.71 1yisA1 THR 238 HA -0.07 0.19 0.83 -0.75 4.39 4.58 1yisA1 THR 238 HB -0.32 -0.02 0.11 -0.04 4.32 4.05 1yisA1 THR 238 HG23 -0.10 -0.02 -0.07 -0.04 1.22 0.98 1yisA1 TYR 239 H -0.18 0.08 0.09 -0.55 8.29 7.73 1yisA1 TYR 239 HA -0.41 0.15 0.53 -0.75 4.56 4.07 1yisA1 TYR 239 HB2 -0.22 0.10 0.01 -0.04 3.06 2.91 1yisA1 TYR 239 HB3 -0.04 -0.02 0.02 -0.04 2.98 2.90 1yisA1 TYR 239 HD2 -0.00 0.04 -0.16 -0.04 7.15 6.98 1yisA1 TYR 239 HE2 0.08 -0.03 -0.02 -0.04 6.85 6.84 1yisA1 SER 240 H -0.70 0.20 0.14 -0.55 8.46 7.55 1yisA1 SER 240 HA -0.15 0.05 0.36 -0.75 4.49 4.00 1yisA1 SER 240 HB2 -0.20 0.14 0.16 -0.04 3.95 4.01 1yisA1 SER 240 HB3 -0.07 0.06 0.16 -0.04 3.93 4.03 1yisA1 ARG 241 H -0.08 0.22 0.18 -0.55 8.46 8.23 1yisA1 ARG 241 HA 0.00 0.12 0.49 -0.75 4.34 4.19 1yisA1 ARG 241 HB2 -0.02 0.03 0.06 -0.04 1.90 1.92 1yisA1 ARG 241 HB3 -0.00 0.02 0.10 -0.04 1.80 1.87 1yisA1 ARG 241 HG2 -0.11 0.02 0.05 -0.04 1.67 1.59 1yisA1 ARG 241 HG3 -0.07 0.02 -0.03 -0.04 1.67 1.55 1yisA1 ARG 241 HD2 -0.13 -0.02 0.01 -0.04 3.22 3.04 1yisA1 ARG 241 HD3 -0.36 0.17 -0.11 -0.04 3.22 2.87 1yisA1 GLN 242 H 0.06 0.05 -0.53 -0.55 8.47 7.50 1yisA1 GLN 242 HA 0.07 0.10 0.46 -0.75 4.36 4.24 1yisA1 GLN 242 HB2 0.06 0.01 0.05 -0.04 2.15 2.22 1yisA1 GLN 242 HB3 0.12 0.05 -0.03 -0.04 2.02 2.12 1yisA1 GLN 242 HG2 0.10 0.02 -0.06 -0.04 2.40 2.42 1yisA1 GLN 242 HG3 0.06 -0.01 0.05 -0.04 2.39 2.45 1yisA1 GLN 242 HE21 0.06 0.02 -0.03 -0.04 6.97 6.98 1yisA1 GLN 242 HE22 0.07 0.01 -0.04 -0.04 7.69 7.69 1yisA1 GLN 243 H 0.26 0.46 -0.29 -0.55 8.47 8.36 1yisA1 GLN 243 HA 0.34 0.11 0.39 -0.75 4.36 4.45 1yisA1 GLN 243 HB2 0.49 -0.01 0.06 -0.04 2.15 2.65 1yisA1 GLN 243 HB3 0.50 0.03 0.00 -0.04 2.02 2.51 1yisA1 GLN 243 HG2 0.46 -0.06 -0.13 -0.04 2.40 2.64 1yisA1 GLN 243 HG3 0.32 0.00 -0.02 -0.04 2.39 2.65 1yisA1 GLN 243 HE21 -0.14 0.31 -0.03 -0.04 6.97 7.06 1yisA1 GLN 243 HE22 0.01 -0.12 -0.23 -0.04 7.69 7.31 1yisA1 ASP 244 H 0.27 0.14 -0.30 -0.55 8.40 7.97 1yisA1 ASP 244 HA 0.18 0.10 0.45 -0.75 4.63 4.60 1yisA1 ASP 244 HB2 0.12 0.14 0.13 -0.04 2.71 3.06 1yisA1 ASP 244 HB3 0.09 -0.02 0.02 -0.04 2.70 2.75 1yisA1 SER 245 H 0.10 0.33 -0.33 -0.55 8.46 8.02 1yisA1 SER 245 HA 0.04 -0.01 0.38 -0.75 4.49 4.14 1yisA1 SER 245 HB2 0.06 0.17 0.09 -0.04 3.95 4.23 1yisA1 SER 245 HB3 0.03 -0.03 -0.04 -0.04 3.93 3.85 1yisA1 GLN 246 H 0.11 0.42 -0.28 -0.55 8.47 8.17 1yisA1 GLN 246 HA 0.11 0.00 0.40 -0.75 4.36 4.12 1yisA1 GLN 246 HB2 0.19 0.02 0.11 -0.04 2.15 2.43 1yisA1 GLN 246 HB3 0.32 0.21 0.12 -0.04 2.02 2.62 1yisA1 GLN 246 HG2 0.41 0.04 -0.01 -0.04 2.40 2.79 1yisA1 GLN 246 HG3 0.23 -0.01 -0.11 -0.04 2.39 2.46 1yisA1 GLN 246 HE21 0.25 -0.01 -0.01 -0.04 6.97 7.17 1yisA1 GLN 246 HE22 0.21 -0.01 0.01 -0.04 7.69 7.86 1yisA1 LEU 247 H -0.20 0.37 -0.28 -0.55 8.37 7.71 1yisA1 LEU 247 HA -1.22 0.06 0.35 -0.75 4.35 2.79 1yisA1 LEU 247 HB2 -0.36 0.10 0.11 -0.04 1.64 1.45 1yisA1 LEU 247 HB3 -0.18 0.08 0.16 -0.04 1.64 1.65 1yisA1 LEU 247 HG -0.30 0.02 -0.02 -0.04 1.64 1.30 1yisA1 LEU 247 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 1yisA1 LEU 247 HD23 -0.19 -0.03 -0.27 -0.04 0.89 0.36 1yisA1 VAL 248 H -0.10 0.58 -0.09 -0.55 8.24 8.08 1yisA1 VAL 248 HA -0.10 0.01 0.39 -0.75 4.13 3.68 1yisA1 VAL 248 HB 0.01 0.06 0.11 -0.04 2.12 2.26 1yisA1 VAL 248 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1yisA1 VAL 248 HG23 -0.05 0.07 0.03 -0.04 0.95 0.95 1yisA1 PHE 249 H 0.09 0.65 -0.19 -0.55 8.34 8.33 1yisA1 PHE 249 HA -0.04 -0.01 0.45 -0.75 4.62 4.28 1yisA1 PHE 249 HB2 -0.02 0.00 0.11 -0.04 3.15 3.20 1yisA1 PHE 249 HB3 -0.04 0.10 0.15 -0.04 3.06 3.23 1yisA1 PHE 249 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 1yisA1 PHE 249 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1yisA1 PHE 249 HZ 0.02 0.01 -0.02 -0.04 7.32 7.28 1yisA1 SER 250 H -0.08 0.67 -0.11 -0.55 8.46 8.39 1yisA1 SER 250 HA -0.22 -0.00 0.41 -0.75 4.49 3.92 1yisA1 SER 250 HB2 -0.21 0.18 0.15 -0.04 3.95 4.02 1yisA1 SER 250 HB3 -0.08 -0.06 -0.05 -0.04 3.93 3.70 1yisA1 LEU 251 H -0.15 0.44 -0.27 -0.55 8.37 7.85 1yisA1 LEU 251 HA -0.07 0.04 0.52 -0.75 4.35 4.09 1yisA1 LEU 251 HB2 -0.10 0.13 0.11 -0.04 1.64 1.75 1yisA1 LEU 251 HB3 -0.08 -0.07 0.05 -0.04 1.64 1.50 1yisA1 LEU 251 HG -0.12 0.19 0.03 -0.04 1.64 1.71 1yisA1 LEU 251 HD13 -0.08 -0.00 -0.17 -0.04 0.93 0.64 1yisA1 LEU 251 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.78 1yisA1 SER 252 H -0.18 0.44 -0.19 -0.55 8.46 7.98 1yisA1 SER 252 HA -0.10 -0.03 0.34 -0.75 4.49 3.94 1yisA1 SER 252 HB2 -0.06 -0.06 0.14 -0.04 3.95 3.93 1yisA1 SER 252 HB3 -0.06 0.09 0.19 -0.04 3.93 4.11 1yisA1 LEU 253 H -0.35 0.46 -0.30 -0.55 8.37 7.64 1yisA1 LEU 253 HA -0.19 -0.01 0.51 -0.75 4.35 3.90 1yisA1 LEU 253 HB2 -0.20 0.29 0.25 -0.04 1.64 1.95 1yisA1 LEU 253 HB3 -0.09 0.02 0.09 -0.04 1.64 1.62 1yisA1 LEU 253 HG -1.08 0.11 0.04 -0.04 1.64 0.67 1yisA1 LEU 253 HD13 -0.09 -0.01 0.05 -0.04 0.93 0.84 1yisA1 LEU 253 HD23 -0.11 -0.02 0.04 -0.04 0.89 0.76 1yisA1 LEU 254 H -0.07 0.31 -0.24 -0.55 8.37 7.83 1yisA1 LEU 254 HA 0.08 0.07 0.44 -0.75 4.35 4.18 1yisA1 LEU 254 HB2 0.05 0.07 0.15 -0.04 1.64 1.86 1yisA1 LEU 254 HB3 -0.08 0.18 0.17 -0.04 1.64 1.86 1yisA1 LEU 254 HG -0.52 0.02 0.02 -0.04 1.64 1.12 1yisA1 LEU 254 HD13 -0.23 0.00 0.02 -0.04 0.93 0.68 1yisA1 LEU 254 HD23 -0.22 -0.03 -0.07 -0.04 0.89 0.53 1yisA1 GLY 255 H -0.08 0.42 -0.22 -0.55 8.43 8.01 1yisA1 GLY 255 HA2 -0.08 -0.03 0.44 -0.51 4.01 3.82 1yisA1 GLY 255 HA3 -0.07 0.11 0.34 -0.51 4.01 3.88 1yisA1 ALA 256 H -0.06 0.62 -0.10 -0.55 8.40 8.32 1yisA1 ALA 256 HA -0.02 -0.01 0.42 -0.75 4.34 3.97 1yisA1 ALA 256 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1yisA1 ALA 257 H -0.01 0.63 -0.13 -0.55 8.40 8.35 1yisA1 ALA 257 HA 0.03 -0.02 0.40 -0.75 4.34 4.00 1yisA1 ALA 257 HB3 0.07 0.02 -0.03 -0.04 1.41 1.43 1yisA1 ALA 258 H -0.03 0.79 -0.07 -0.55 8.40 8.55 1yisA1 ALA 258 HA -0.05 -0.02 0.42 -0.75 4.34 3.93 1yisA1 ALA 258 HB3 -0.10 0.01 0.09 -0.04 1.41 1.37 1yisA1 LYS 259 H -0.06 0.69 -0.22 -0.55 8.42 8.28 1yisA1 LYS 259 HA -0.09 -0.04 0.39 -0.75 4.32 3.82 1yisA1 LYS 259 HB2 -0.06 0.09 0.11 -0.04 1.87 1.98 1yisA1 LYS 259 HB3 -0.04 0.11 0.10 -0.04 1.79 1.92 1yisA1 LYS 259 HG2 -0.04 -0.03 -0.08 -0.04 1.46 1.28 1yisA1 LYS 259 HG3 -0.06 -0.10 0.10 -0.04 1.46 1.36 1yisA1 LYS 259 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.59 1yisA1 LYS 259 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.57 1yisA1 LYS 259 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 1yisA1 LYS 259 HE3 -0.03 -0.01 0.00 -0.04 2.99 2.92 1yisA1 LYS 260 H -0.03 0.55 -0.19 -0.55 8.42 8.19 1yisA1 LYS 260 HA -0.01 -0.01 0.44 -0.75 4.32 3.99 1yisA1 LYS 260 HB2 0.02 0.06 0.14 -0.04 1.87 2.05 1yisA1 LYS 260 HB3 0.02 0.16 0.20 -0.04 1.79 2.13 1yisA1 LYS 260 HG2 0.06 -0.07 0.04 -0.04 1.46 1.46 1yisA1 LYS 260 HG3 0.06 -0.01 0.01 -0.04 1.46 1.48 1yisA1 LYS 260 HD2 0.16 0.06 -0.11 -0.04 1.69 1.76 1yisA1 LYS 260 HD3 0.13 -0.06 -0.42 -0.04 1.68 1.29 1yisA1 LYS 260 HE2 0.13 0.02 -0.04 -0.04 2.99 3.05 1yisA1 LYS 260 HE3 0.32 -0.01 -0.09 -0.04 2.99 3.16 1yisA1 VAL 261 H -0.12 0.59 -0.09 -0.55 8.24 8.07 1yisA1 VAL 261 HA -0.75 0.00 0.42 -0.75 4.13 3.04 1yisA1 VAL 261 HB -0.20 0.10 0.18 -0.04 2.12 2.16 1yisA1 VAL 261 HG13 -0.66 -0.02 -0.12 -0.04 0.97 0.12 1yisA1 VAL 261 HG23 -0.04 0.06 0.06 -0.04 0.95 0.99 1yisA1 CYS 262 H -0.21 0.85 0.02 -0.55 8.50 8.61 1yisA1 CYS 262 HA -0.29 -0.02 0.49 -0.75 4.58 4.01 1yisA1 CYS 262 HB2 -0.16 0.10 0.11 -0.04 2.97 2.97 1yisA1 CYS 262 HB3 -0.17 0.03 0.10 -0.04 2.97 2.89 1yisA1 THR 263 H -0.12 0.64 -0.22 -0.55 8.28 8.03 1yisA1 THR 263 HA -0.09 -0.00 0.47 -0.75 4.39 4.01 1yisA1 THR 263 HB -0.01 0.11 0.14 -0.04 4.32 4.52 1yisA1 THR 263 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.13 1yisA1 ASP 264 H -0.10 0.50 -0.24 -0.55 8.40 8.01 1yisA1 ASP 264 HA 0.14 -0.00 0.42 -0.75 4.63 4.43 1yisA1 ASP 264 HB2 -0.18 0.22 0.23 -0.04 2.71 2.94 1yisA1 ASP 264 HB3 0.50 -0.08 -0.03 -0.04 2.70 3.06 1yisA1 ILE 265 H -0.29 0.56 -0.11 -0.55 8.25 7.86 1yisA1 ILE 265 HA 0.01 -0.00 0.38 -0.75 4.18 3.81 1yisA1 ILE 265 HB -0.24 0.10 0.15 -0.04 1.89 1.85 1yisA1 ILE 265 HG12 -0.23 -0.05 -0.03 -0.04 1.49 1.14 1yisA1 ILE 265 HG13 -0.85 0.17 0.05 -0.04 1.21 0.54 1yisA1 ILE 265 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.61 1yisA1 ILE 265 HD13 -0.29 -0.01 -0.09 -0.04 0.88 0.45 1yisA1 ARG 266 H -0.13 0.62 -0.16 -0.55 8.46 8.24 1yisA1 ARG 266 HA -0.10 -0.01 0.44 -0.75 4.34 3.92 1yisA1 ARG 266 HB2 -0.11 0.12 0.18 -0.04 1.90 2.05 1yisA1 ARG 266 HB3 -0.11 -0.04 0.04 -0.04 1.80 1.64 1yisA1 ARG 266 HG2 -0.10 -0.03 0.05 -0.04 1.67 1.56 1yisA1 ARG 266 HG3 -0.12 0.09 0.07 -0.04 1.67 1.67 1yisA1 ARG 266 HD2 -0.10 -0.09 -0.32 -0.04 3.22 2.67 1yisA1 ARG 266 HD3 -0.10 0.03 -0.17 -0.04 3.22 2.94 1yisA1 VAL 267 H -0.13 0.57 -0.19 -0.55 8.24 7.94 1yisA1 VAL 267 HA -0.39 0.03 0.50 -0.75 4.13 3.52 1yisA1 VAL 267 HB -0.15 0.10 0.18 -0.04 2.12 2.22 1yisA1 VAL 267 HG13 -0.82 -0.02 -0.09 -0.04 0.97 -0.00 1yisA1 VAL 267 HG23 -0.32 0.04 0.05 -0.04 0.95 0.67 1yisA1 LEU 268 H -0.02 0.71 -0.04 -0.55 8.37 8.47 1yisA1 LEU 268 HA 0.21 0.03 0.44 -0.75 4.35 4.28 1yisA1 LEU 268 HB2 0.15 0.11 0.14 -0.04 1.64 2.00 1yisA1 LEU 268 HB3 0.20 -0.13 -0.03 -0.04 1.64 1.64 1yisA1 LEU 268 HG 0.26 0.13 0.04 -0.04 1.64 2.03 1yisA1 LEU 268 HD13 0.45 -0.02 -0.14 -0.04 0.93 1.17 1yisA1 LEU 268 HD23 0.30 -0.02 -0.03 -0.04 0.89 1.10 1yisA1 GLN 269 H -0.04 0.64 -0.20 -0.55 8.47 8.33 1yisA1 GLN 269 HA 0.03 0.11 0.59 -0.75 4.36 4.34 1yisA1 GLN 269 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.14 1yisA1 GLN 269 HB3 -0.05 0.07 0.16 -0.04 2.02 2.15 1yisA1 GLN 269 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 1yisA1 GLN 269 HG3 0.01 0.29 0.24 -0.04 2.39 2.89 1yisA1 GLN 269 HE21 -0.03 -0.05 -0.43 -0.04 6.97 6.42 1yisA1 GLN 269 HE22 -0.02 0.49 -0.10 -0.04 7.69 8.02 1yisA1 ALA 270 H -0.15 0.42 -0.17 -0.55 8.40 7.96 1yisA1 ALA 270 HA -0.06 0.03 0.47 -0.75 4.34 4.02 1yisA1 ALA 270 HB3 -0.24 0.02 0.16 -0.04 1.41 1.32 1yisA1 PHE 271 H -0.10 0.35 -0.27 -0.55 8.34 7.77 1yisA1 PHE 271 HA -0.01 0.05 0.51 -0.75 4.62 4.42 1yisA1 PHE 271 HB2 0.02 0.01 0.16 -0.04 3.15 3.30 1yisA1 PHE 271 HB3 0.02 -0.07 0.10 -0.04 3.06 3.07 1yisA1 PHE 271 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.18 1yisA1 PHE 271 HE2 -0.00 -0.05 -0.03 -0.04 7.38 7.25 1yisA1 PHE 271 HZ -0.06 0.03 0.03 -0.04 7.32 7.27 1yisA1 GLY 272 H 0.09 0.38 -0.62 -0.55 8.43 7.73 1yisA1 GLY 272 HA2 0.06 0.11 0.34 -0.51 4.01 4.01 1yisA1 GLY 272 HA3 0.07 0.04 0.58 -0.51 4.01 4.19 1yisA1 GLU 273 H 0.14 0.52 0.03 -0.55 8.60 8.74 1yisA1 GLU 273 HA 0.09 0.10 0.76 -0.75 4.29 4.49 1yisA1 GLU 273 HB2 0.18 0.06 0.08 -0.04 2.09 2.36 1yisA1 GLU 273 HB3 0.13 -0.08 -0.02 -0.04 1.99 1.98 1yisA1 GLU 273 HG2 0.07 -0.04 -0.10 -0.04 2.34 2.23 1yisA1 GLU 273 HG3 0.13 0.10 -0.16 -0.04 2.34 2.37 1yisA1 LEU 274 H 0.10 0.26 -0.07 -0.55 8.37 8.12 1yisA1 LEU 274 HA 0.12 0.23 1.04 -0.75 4.35 4.99 1yisA1 LEU 274 HB2 0.11 -0.04 -0.13 -0.04 1.64 1.54 1yisA1 LEU 274 HB3 0.12 0.03 -0.01 -0.04 1.64 1.74 1yisA1 LEU 274 HG 0.21 -0.10 -0.33 -0.04 1.64 1.38 1yisA1 LEU 274 HD13 0.33 -0.00 -0.11 -0.04 0.93 1.11 1yisA1 LEU 274 HD23 0.30 0.03 -0.13 -0.04 0.89 1.05 1yisA1 LEU 275 H 0.08 0.57 0.22 -0.55 8.37 8.69 1yisA1 LEU 275 HA 0.02 0.11 0.76 -0.75 4.35 4.49 1yisA1 LEU 275 HB2 0.05 -0.06 -0.06 -0.04 1.64 1.54 1yisA1 LEU 275 HB3 0.03 0.12 -0.08 -0.04 1.64 1.67 1yisA1 LEU 275 HG 0.03 0.00 -0.20 -0.04 1.64 1.44 1yisA1 LEU 275 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 1yisA1 LEU 275 HD23 0.01 0.02 0.07 -0.04 0.89 0.95 1yisA1 GLU 276 H -0.02 0.10 0.06 -0.55 8.60 8.20 1yisA1 GLU 276 HA -0.03 0.15 0.58 -0.75 4.29 4.24 1yisA1 GLU 276 HB2 -0.08 0.04 0.06 -0.04 2.09 2.07 1yisA1 GLU 276 HB3 -0.07 -0.05 0.03 -0.04 1.99 1.86 1yisA1 GLU 276 HG2 -0.05 -0.01 -0.01 -0.04 2.34 2.23 1yisA1 GLU 276 HG3 -0.05 0.02 -0.26 -0.04 2.34 2.02 1yisA1 PRO 277 HA 0.00 0.14 0.15 -0.51 4.44 4.22 1yisA1 PRO 277 HB2 -0.03 -0.03 0.01 -0.04 2.28 2.19 1yisA1 PRO 277 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1yisA1 PRO 277 HG2 -0.02 0.30 0.13 -0.04 2.03 2.39 1yisA1 PRO 277 HG3 0.01 -0.05 -0.06 -0.04 2.03 1.89 1yisA1 PRO 277 HD2 -0.07 -0.01 0.10 -0.04 3.68 3.67 1yisA1 PRO 277 HD3 -0.03 0.17 0.04 -0.04 3.65 3.79 1yisA1 LYS 291 HA -0.00 -0.06 0.24 -0.75 4.32 3.74 1yisA1 LYS 291 HB2 -0.01 0.02 -0.07 -0.04 1.87 1.77 1yisA1 LYS 291 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.77 1yisA1 LYS 291 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.45 1yisA1 LYS 291 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1yisA1 LYS 291 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 1yisA1 LYS 291 HD3 -0.01 0.01 -0.10 -0.04 1.68 1.54 1yisA1 LYS 291 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1yisA1 LYS 291 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1yisA1 LYS 292 H -0.00 0.15 0.14 -0.55 8.42 8.15 1yisA1 LYS 292 HA -0.01 0.15 1.07 -0.75 4.32 4.78 1yisA1 LYS 292 HB2 -0.00 -0.02 0.20 -0.04 1.87 2.00 1yisA1 LYS 292 HB3 -0.01 0.06 0.22 -0.04 1.79 2.02 1yisA1 LYS 292 HG2 0.00 -0.04 -0.28 -0.04 1.46 1.10 1yisA1 LYS 292 HG3 0.00 0.01 -0.40 -0.04 1.46 1.04 1yisA1 LYS 292 HD2 -0.00 0.03 5.73 -0.04 1.69 7.40 1yisA1 LYS 292 HD3 -0.01 0.15 5.04 -0.04 1.68 6.83 1yisA1 LYS 292 HE2 0.00 -0.01 -0.19 -0.04 2.99 2.74 1yisA1 LYS 292 HE3 -0.00 -0.01 0.23 -0.04 2.99 3.16 1yisA1 ASN 293 H -0.02 0.18 0.13 -0.55 8.53 8.27 1yisA1 ASN 293 HA -0.03 0.21 0.76 -0.75 4.76 4.94 1yisA1 ASN 293 HB2 -0.03 -0.02 0.08 -0.04 2.88 2.87 1yisA1 ASN 293 HB3 -0.04 -0.02 0.03 -0.04 2.79 2.72 1yisA1 ASN 293 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.94 1yisA1 ASN 293 HD22 -0.02 -0.02 -0.00 -0.04 7.74 7.65 1yisA1 PRO 294 HA -0.06 0.17 0.44 -0.51 4.44 4.48 1yisA1 PRO 294 HB2 -0.09 -0.08 0.10 -0.04 2.28 2.17 1yisA1 PRO 294 HB3 -0.07 0.09 0.05 -0.04 2.02 2.05 1yisA1 PRO 294 HG2 -0.08 -0.04 0.15 -0.04 2.03 2.02 1yisA1 PRO 294 HG3 -0.08 0.12 0.16 -0.04 2.03 2.18 1yisA1 PRO 294 HD2 -0.05 0.08 0.23 -0.04 3.68 3.89 1yisA1 PRO 294 HD3 -0.05 0.27 0.21 -0.04 3.65 4.04 1yisA1 LYS 296 HA -0.11 -0.01 0.33 -0.75 4.32 3.77 1yisA1 LYS 296 HB2 -0.12 -0.04 -0.03 -0.04 1.87 1.63 1yisA1 LYS 296 HB3 -0.14 0.05 -0.02 -0.04 1.79 1.63 1yisA1 LYS 296 HG2 -0.09 0.01 0.06 -0.04 1.46 1.41 1yisA1 LYS 296 HG3 -0.07 0.01 0.07 -0.04 1.46 1.43 1yisA1 LYS 296 HD2 -0.09 -0.02 -0.08 -0.04 1.69 1.45 1yisA1 LYS 296 HD3 -0.10 0.03 -0.05 -0.04 1.68 1.52 1yisA1 LYS 296 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1yisA1 LYS 296 HE3 -0.05 0.06 -0.06 -0.04 2.99 2.90 1yisA1 SER 297 H -0.12 0.23 -0.89 -0.55 8.46 7.13 1yisA1 SER 297 HA -0.19 0.04 0.46 -0.75 4.49 4.05 1yisA1 SER 297 HB2 -0.12 0.15 0.10 -0.04 3.95 4.04 1yisA1 SER 297 HB3 -0.15 0.07 0.07 -0.04 3.93 3.88 1yisA1 GLU 298 H -0.10 0.48 0.24 -0.55 8.60 8.67 1yisA1 GLU 298 HA -0.09 0.07 0.50 -0.75 4.29 4.00 1yisA1 GLU 298 HB2 -0.08 0.02 -0.05 -0.04 2.09 1.94 1yisA1 GLU 298 HB3 -0.07 -0.02 -0.02 -0.04 1.99 1.83 1yisA1 GLU 298 HG2 -0.08 -0.03 0.02 -0.04 2.34 2.21 1yisA1 GLU 298 HG3 -0.08 0.23 0.09 -0.04 2.34 2.53 1yisA1 ARG 299 H -0.12 0.20 -0.25 -0.55 8.46 7.74 1yisA1 ARG 299 HA -0.14 0.03 0.39 -0.75 4.34 3.86 1yisA1 ARG 299 HB2 -0.14 -0.00 0.08 -0.04 1.90 1.79 1yisA1 ARG 299 HB3 -0.17 0.19 0.09 -0.04 1.80 1.87 1yisA1 ARG 299 HG2 -0.31 -0.05 -0.09 -0.04 1.67 1.18 1yisA1 ARG 299 HG3 -0.33 -0.04 0.03 -0.04 1.67 1.29 1yisA1 ARG 299 HD2 -0.22 0.06 -0.01 -0.04 3.22 3.00 1yisA1 ARG 299 HD3 -0.47 -0.02 -0.03 -0.04 3.22 2.67 1yisA1 CYS 300 H -0.16 0.42 -0.36 -0.55 8.50 7.85 1yisA1 CYS 300 HA -0.17 0.00 0.44 -0.75 4.58 4.10 1yisA1 CYS 300 HB2 -0.20 0.01 0.07 -0.04 2.97 2.81 1yisA1 CYS 300 HB3 -0.18 0.16 0.24 -0.04 2.97 3.16 1yisA1 CYS 301 H -0.12 0.46 -0.14 -0.55 8.50 8.15 1yisA1 CYS 301 HA -0.09 0.02 0.46 -0.75 4.58 4.22 1yisA1 CYS 301 HB2 -0.08 0.10 0.14 -0.04 2.97 3.09 1yisA1 CYS 301 HB3 -0.07 -0.04 0.04 -0.04 2.97 2.86 1yisA1 ALA 302 H -0.10 0.45 -0.24 -0.55 8.40 7.97 1yisA1 ALA 302 HA -0.06 0.03 0.45 -0.75 4.34 4.01 1yisA1 ALA 302 HB3 -0.08 0.03 0.09 -0.04 1.41 1.40 1yisA1 LEU 303 H -0.13 0.58 -0.07 -0.55 8.37 8.21 1yisA1 LEU 303 HA -0.08 -0.01 0.44 -0.75 4.35 3.95 1yisA1 LEU 303 HB2 -0.15 0.10 0.16 -0.04 1.64 1.72 1yisA1 LEU 303 HB3 -0.12 0.01 0.02 -0.04 1.64 1.51 1yisA1 LEU 303 HG -0.24 0.08 0.06 -0.04 1.64 1.50 1yisA1 LEU 303 HD13 -0.26 -0.01 -0.19 -0.04 0.93 0.43 1yisA1 LEU 303 HD23 -0.16 -0.02 0.01 -0.04 0.89 0.68 1yisA1 SER 304 H -0.10 0.62 -0.14 -0.55 8.46 8.30 1yisA1 SER 304 HA -0.08 -0.04 0.44 -0.75 4.49 4.05 1yisA1 SER 304 HB2 -0.08 0.04 0.19 -0.04 3.95 4.05 1yisA1 SER 304 HB3 -0.07 0.19 0.12 -0.04 3.93 4.13 1yisA1 ARG 305 H -0.06 0.61 -0.23 -0.55 8.46 8.23 1yisA1 ARG 305 HA -0.03 -0.02 0.36 -0.75 4.34 3.89 1yisA1 ARG 305 HB2 -0.04 0.12 0.16 -0.04 1.90 2.09 1yisA1 ARG 305 HB3 -0.03 0.12 0.13 -0.04 1.80 1.98 1yisA1 ARG 305 HG2 -0.02 -0.03 -0.12 -0.04 1.67 1.46 1yisA1 ARG 305 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 1yisA1 ARG 305 HD2 -0.02 0.01 -0.02 -0.04 3.22 3.14 1yisA1 ARG 305 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 1yisA1 LYS 306 H -0.04 0.40 -0.36 -0.55 8.42 7.87 1yisA1 LYS 306 HA -0.02 0.01 0.42 -0.75 4.32 3.99 1yisA1 LYS 306 HB2 -0.02 0.00 0.10 -0.04 1.87 1.92 1yisA1 LYS 306 HB3 -0.03 0.20 0.16 -0.04 1.79 2.08 1yisA1 LYS 306 HG2 -0.02 -0.00 -0.25 -0.04 1.46 1.15 1yisA1 LYS 306 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.38 1yisA1 LYS 306 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.62 1yisA1 LYS 306 HD3 0.00 0.01 -0.00 -0.04 1.68 1.64 1yisA1 LYS 306 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.86 1yisA1 LYS 306 HE3 0.00 0.03 -0.14 -0.04 2.99 2.84 1yisA1 LEU 307 H -0.05 0.43 -0.06 -0.55 8.37 8.14 1yisA1 LEU 307 HA -0.04 -0.00 0.42 -0.75 4.35 3.98 1yisA1 LEU 307 HB2 -0.06 0.07 0.17 -0.04 1.64 1.77 1yisA1 LEU 307 HB3 -0.07 -0.00 -0.10 -0.04 1.64 1.43 1yisA1 LEU 307 HG -0.06 0.11 0.01 -0.04 1.64 1.66 1yisA1 LEU 307 HD13 -0.09 0.02 -0.05 -0.04 0.93 0.76 1yisA1 LEU 307 HD23 -0.06 -0.02 -0.00 -0.04 0.89 0.77 1yisA1 ILE 308 H -0.04 0.52 -0.21 -0.55 8.25 7.98 1yisA1 ILE 308 HA -0.02 0.02 0.50 -0.75 4.18 3.93 1yisA1 ILE 308 HB -0.02 0.16 0.11 -0.04 1.89 2.10 1yisA1 ILE 308 HG12 -0.03 -0.02 -0.01 -0.04 1.49 1.39 1yisA1 ILE 308 HG13 -0.04 0.14 -0.05 -0.04 1.21 1.22 1yisA1 ILE 308 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.79 1yisA1 ILE 308 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.60 1yisA1 ASN 309 H -0.01 0.40 -0.33 -0.55 8.53 8.04 1yisA1 ASN 309 HA 0.01 0.07 0.69 -0.75 4.76 4.78 1yisA1 ASN 309 HB2 -0.01 0.12 0.14 -0.04 2.88 3.10 1yisA1 ASN 309 HB3 -0.00 -0.09 0.19 -0.04 2.79 2.85 1yisA1 ASN 309 HD21 -0.01 -0.10 -0.02 -0.04 7.03 6.87 1yisA1 ASN 309 HD22 -0.01 0.65 0.14 -0.04 7.74 8.48 1yisA1 ALA 310 H 0.00 0.38 -0.52 -0.55 8.40 7.71 1yisA1 ALA 310 HA 0.00 0.14 0.93 -0.75 4.34 4.65 1yisA1 ALA 310 HB3 -0.01 0.06 0.06 -0.04 1.41 1.48 1yisA1 PRO 311 HA 0.06 0.01 0.38 -0.51 4.44 4.38 1yisA1 PRO 311 HB2 0.10 0.02 0.06 -0.04 2.28 2.41 1yisA1 PRO 311 HB3 0.19 0.01 0.05 -0.04 2.02 2.24 1yisA1 PRO 311 HG2 0.13 0.10 0.12 -0.04 2.03 2.34 1yisA1 PRO 311 HG3 0.10 0.06 0.01 -0.04 2.03 2.15 1yisA1 PRO 311 HD2 0.04 0.31 0.00 -0.04 3.68 3.99 1yisA1 PRO 311 HD3 0.01 0.36 0.17 -0.04 3.65 4.15 1yisA1 GLN 312 H 0.03 0.25 -0.26 -0.55 8.47 7.94 1yisA1 GLN 312 HA 0.01 0.03 0.40 -0.75 4.36 4.05 1yisA1 GLN 312 HB2 0.01 0.08 0.00 -0.04 2.15 2.21 1yisA1 GLN 312 HB3 0.01 0.01 -0.01 -0.04 2.02 1.99 1yisA1 GLN 312 HG2 0.01 -0.01 0.01 -0.04 2.40 2.37 1yisA1 GLN 312 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.34 1yisA1 GLN 312 HE21 0.02 0.01 -0.01 -0.04 6.97 6.95 1yisA1 GLN 312 HE22 0.02 0.00 -0.01 -0.04 7.69 7.67 1yisA1 GLU 313 H 0.01 0.41 -0.32 -0.55 8.60 8.16 1yisA1 GLU 313 HA 0.01 0.07 0.52 -0.75 4.29 4.13 1yisA1 GLU 313 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 1yisA1 GLU 313 HB3 0.00 0.07 0.09 -0.04 1.99 2.12 1yisA1 GLU 313 HG2 0.00 -0.06 -0.02 -0.04 2.34 2.22 1yisA1 GLU 313 HG3 0.00 -0.02 0.05 -0.04 2.34 2.32 1yisA1 ALA 314 H 0.01 0.39 -0.03 -0.55 8.40 8.23 1yisA1 ALA 314 HA 0.01 0.03 0.38 -0.75 4.34 4.00 1yisA1 ALA 314 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1yisA1 LEU 315 H 0.01 0.58 -0.12 -0.55 8.37 8.30 1yisA1 LEU 315 HA 0.01 -0.01 0.42 -0.75 4.35 4.02 1yisA1 LEU 315 HB2 0.00 0.08 0.08 -0.04 1.64 1.77 1yisA1 LEU 315 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.56 1yisA1 LEU 315 HG 0.01 0.08 0.03 -0.04 1.64 1.71 1yisA1 LEU 315 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1yisA1 LEU 315 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1yisA1 THR 316 H 0.01 0.44 -0.32 -0.55 8.28 7.85 1yisA1 THR 316 HA 0.00 -0.00 0.42 -0.75 4.39 4.06 1yisA1 THR 316 HB 0.00 0.12 0.16 -0.04 4.32 4.57 1yisA1 THR 316 HG23 -0.00 -0.03 -0.05 -0.04 1.22 1.10 1yisA1 ILE 317 H 0.00 0.51 -0.24 -0.55 8.25 7.97 1yisA1 ILE 317 HA -0.00 0.01 0.36 -0.75 4.18 3.80 1yisA1 ILE 317 HB 0.01 0.20 0.18 -0.04 1.89 2.23 1yisA1 ILE 317 HG12 0.00 -0.05 0.02 -0.04 1.49 1.42 1yisA1 ILE 317 HG13 0.01 0.35 0.05 -0.04 1.21 1.57 1yisA1 ILE 317 HG23 -0.01 -0.04 -0.11 -0.04 0.93 0.73 1yisA1 ILE 317 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 1yisA1 LEU 318 H 0.00 0.44 -0.20 -0.55 8.37 8.07 1yisA1 LEU 318 HA -0.01 -0.07 0.40 -0.75 4.35 3.91 1yisA1 LEU 318 HB2 0.01 -0.06 -0.11 -0.04 1.64 1.45 1yisA1 LEU 318 HB3 0.01 0.20 0.14 -0.04 1.64 1.94 1yisA1 LEU 318 HG 0.00 0.09 -0.32 -0.04 1.64 1.37 1yisA1 LEU 318 HD13 -0.01 -0.06 0.01 -0.04 0.93 0.83 1yisA1 LEU 318 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1yisA1 ALA 319 H -0.00 0.56 -0.06 -0.55 8.40 8.35 1yisA1 ALA 319 HA -0.00 -0.01 0.37 -0.75 4.34 3.94 1yisA1 ALA 319 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 1yisA1 ASP 320 H -0.01 0.40 -0.58 -0.55 8.40 7.66 1yisA1 ASP 320 HA -0.01 0.06 0.55 -0.75 4.63 4.47 1yisA1 ASP 320 HB2 -0.01 0.13 0.08 -0.04 2.71 2.87 1yisA1 ASP 320 HB3 -0.01 -0.17 0.05 -0.04 2.70 2.54 1yisA1 GLN 321 H -0.01 0.54 -0.25 -0.55 8.47 8.20 1yisA1 GLN 321 HA -0.02 -0.13 0.55 -0.75 4.36 4.01 1yisA1 GLN 321 HB2 -0.03 0.24 0.23 -0.04 2.15 2.55 1yisA1 GLN 321 HB3 -0.03 -0.03 -0.06 -0.04 2.02 1.85 1yisA1 GLN 321 HG2 -0.03 0.22 0.06 -0.04 2.40 2.61 1yisA1 GLN 321 HG3 -0.06 -0.12 0.04 -0.04 2.39 2.21 1yisA1 GLN 321 HE21 -0.03 0.24 0.16 -0.04 6.97 7.30 1yisA1 GLN 321 HE22 -0.03 0.09 -0.05 -0.04 7.69 7.66 1yisA1 GLY 322 H -0.02 0.00 0.17 -0.55 8.43 8.04 1yisA1 GLY 322 HA2 -0.01 0.15 0.64 -0.51 4.01 4.28 1yisA1 GLY 322 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.76 1yisA1 LEU 323 H -0.01 0.19 0.15 -0.55 8.37 8.16 1yisA1 LEU 323 HA -0.01 0.07 0.33 -0.75 4.35 3.99 1yisA1 LEU 323 HB2 -0.01 0.09 -0.06 -0.04 1.64 1.62 1yisA1 LEU 323 HB3 -0.01 -0.06 0.23 -0.04 1.64 1.77 1yisA1 LEU 323 HG -0.01 -0.04 -0.03 -0.04 1.64 1.53 1yisA1 LEU 323 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.89 1yisA1 LEU 323 HD23 -0.00 0.02 0.07 -0.04 0.89 0.93 1yisA1 GLU 324 H -0.01 0.11 0.23 -0.55 8.60 8.38 1yisA1 GLU 324 HA -0.02 0.10 0.49 -0.75 4.29 4.11 1yisA1 GLU 324 HB2 -0.01 0.00 0.21 -0.04 2.09 2.25 1yisA1 GLU 324 HB3 -0.01 -0.08 0.22 -0.04 1.99 2.08 1yisA1 GLU 324 HG2 -0.00 0.03 0.16 -0.04 2.34 2.49 1yisA1 GLU 324 HG3 -0.01 0.08 0.15 -0.04 2.34 2.51 1yisA1 ARG 325 H -0.02 0.38 -0.17 -0.55 8.46 8.10 1yisA1 ARG 325 HA -0.04 0.00 0.27 -0.75 4.34 3.82 1yisA1 ARG 325 HB2 -0.03 0.32 0.22 -0.04 1.90 2.38 1yisA1 ARG 325 HB3 -0.02 -0.05 -0.06 -0.04 1.80 1.62 1yisA1 ARG 325 HG2 -0.06 0.02 0.13 -0.04 1.67 1.72 1yisA1 ARG 325 HG3 -0.05 -0.07 0.04 -0.04 1.67 1.55 1yisA1 ARG 325 HD2 -0.02 -0.06 -0.24 -0.04 3.22 2.86 1yisA1 ARG 325 HD3 -0.03 0.04 -0.31 -0.04 3.22 2.88 1yisA1 THR 326 H -0.03 0.31 0.25 -0.55 8.28 8.26 1yisA1 THR 326 HA -0.01 0.18 0.81 -0.75 4.39 4.61 1yisA1 THR 326 HB -0.01 -0.04 0.15 -0.04 4.32 4.39 1yisA1 THR 326 HG23 -0.01 0.09 0.06 -0.04 1.22 1.32 1yisA1 LEU 327 H -0.00 0.24 0.15 -0.55 8.37 8.21 1yisA1 LEU 327 HA -0.01 0.14 0.74 -0.75 4.35 4.47 1yisA1 LEU 327 HB2 0.01 0.07 0.17 -0.04 1.64 1.84 1yisA1 LEU 327 HB3 0.01 0.00 0.25 -0.04 1.64 1.86 1yisA1 LEU 327 HG 0.00 -0.02 0.07 -0.04 1.64 1.65 1yisA1 LEU 327 HD13 -0.00 0.00 -0.15 -0.04 0.93 0.73 1yisA1 LEU 327 HD23 0.03 0.02 0.05 -0.04 0.89 0.95 1yisA1 ASP 328 H -0.01 0.16 -0.45 -0.55 8.40 7.56 1yisA1 ASP 328 HA 0.00 0.10 0.46 -0.75 4.63 4.44 1yisA1 ASP 328 HB2 -0.00 0.06 0.14 -0.04 2.71 2.87 1yisA1 ASP 328 HB3 -0.00 -0.01 0.08 -0.04 2.70 2.73 1yisA1 ASP 329 H -0.01 0.01 -0.66 -0.55 8.40 7.19 1yisA1 ASP 329 HA -0.00 0.25 0.84 -0.75 4.63 4.97 1yisA1 ASP 329 HB2 -0.02 0.02 0.04 -0.04 2.71 2.71 1yisA1 ASP 329 HB3 -0.02 0.08 -0.01 -0.04 2.70 2.71 1yisA1 SER 330 H 0.01 0.21 -0.02 -0.55 8.46 8.11 1yisA1 SER 330 HA 0.03 0.07 0.37 -0.75 4.49 4.21 1yisA1 SER 330 HB2 0.02 0.08 0.24 -0.04 3.95 4.25 1yisA1 SER 330 HB3 0.04 0.05 0.02 -0.04 3.93 4.00 1yisA1 ALA 331 H 0.02 0.17 -0.00 -0.55 8.40 8.04 1yisA1 ALA 331 HA 0.03 0.05 0.36 -0.75 4.34 4.03 1yisA1 ALA 331 HB3 0.01 0.02 0.04 -0.04 1.41 1.45 1yisA1 GLY 332 H 0.02 0.00 -0.62 -0.55 8.43 7.29 1yisA1 GLY 332 HA2 0.01 0.06 0.37 -0.51 4.01 3.94 1yisA1 GLY 332 HA3 0.01 0.03 0.24 -0.51 4.01 3.78 1yisA1 ARG 333 H 0.03 0.70 0.08 -0.55 8.46 8.71 1yisA1 ARG 333 HA 0.04 -0.03 0.51 -0.75 4.34 4.11 1yisA1 ARG 333 HB2 0.07 0.03 0.15 -0.04 1.90 2.11 1yisA1 ARG 333 HB3 0.13 -0.07 0.01 -0.04 1.80 1.83 1yisA1 ARG 333 HG2 0.05 -0.05 0.04 -0.04 1.67 1.67 1yisA1 ARG 333 HG3 0.02 0.12 0.10 -0.04 1.67 1.88 1yisA1 ARG 333 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.07 1yisA1 ARG 333 HD3 0.01 -0.06 -0.13 -0.04 3.22 3.00 1yisA1 ARG 334 H 0.06 0.63 -0.10 -0.55 8.46 8.49 1yisA1 ARG 334 HA 0.10 -0.01 0.23 -0.75 4.34 3.90 1yisA1 ARG 334 HB2 0.07 -0.04 0.04 -0.04 1.90 1.92 1yisA1 ARG 334 HB3 0.04 0.11 0.10 -0.04 1.80 2.02 1yisA1 ARG 334 HG2 0.04 0.01 0.06 -0.04 1.67 1.74 1yisA1 ARG 334 HG3 0.06 -0.01 0.05 -0.04 1.67 1.72 1yisA1 ARG 334 HD2 0.07 -0.05 -0.03 -0.04 3.22 3.17 1yisA1 ARG 334 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 1yisA1 LEU 336 HA -0.00 -0.11 0.34 -0.75 4.35 3.83 1yisA1 LEU 336 HB2 0.00 0.03 0.13 -0.04 1.64 1.76 1yisA1 LEU 336 HB3 0.00 -0.02 0.17 -0.04 1.64 1.76 1yisA1 LEU 336 HG -0.02 -0.03 -0.32 -0.04 1.64 1.22 1yisA1 LEU 336 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.90 1yisA1 LEU 336 HD23 -0.00 -0.02 -0.07 -0.04 0.89 0.76 1yisA1 ILE 337 H -0.01 0.49 0.10 -0.55 8.25 8.28 1yisA1 ILE 337 HA -0.11 -0.03 0.41 -0.75 4.18 3.70 1yisA1 ILE 337 HB -0.10 0.15 0.12 -0.04 1.89 2.01 1yisA1 ILE 337 HG12 -0.12 -0.04 0.03 -0.04 1.49 1.32 1yisA1 ILE 337 HG13 -0.03 0.05 0.14 -0.04 1.21 1.34 1yisA1 ILE 337 HG23 -0.84 -0.02 -0.09 -0.04 0.93 -0.06 1yisA1 ILE 337 HD13 0.03 -0.02 0.02 -0.04 0.88 0.88 1yisA1 PRO 338 HA 0.02 0.03 0.45 -0.51 4.44 4.43 1yisA1 PRO 338 HB2 0.03 0.04 0.05 -0.04 2.28 2.36 1yisA1 PRO 338 HB3 0.05 0.01 0.09 -0.04 2.02 2.13 1yisA1 PRO 338 HG2 0.09 0.18 0.11 -0.04 2.03 2.37 1yisA1 PRO 338 HG3 0.18 -0.03 0.05 -0.04 2.03 2.18 1yisA1 PRO 338 HD2 0.04 0.28 -0.20 -0.04 3.68 3.75 1yisA1 PRO 338 HD3 0.07 0.12 0.11 -0.04 3.65 3.91 1yisA1 ASP 339 H -0.00 0.29 -0.39 -0.55 8.40 7.75 1yisA1 ASP 339 HA 0.00 -0.04 0.41 -0.75 4.63 4.25 1yisA1 ASP 339 HB2 -0.00 0.25 0.13 -0.04 2.71 3.05 1yisA1 ASP 339 HB3 0.00 -0.05 -0.02 -0.04 2.70 2.59 1yisA1 VAL 340 H -0.04 0.55 -0.02 -0.55 8.24 8.18 1yisA1 VAL 340 HA -0.03 0.03 0.48 -0.75 4.13 3.85 1yisA1 VAL 340 HB -0.06 -0.03 0.03 -0.04 2.12 2.02 1yisA1 VAL 340 HG13 -0.04 0.03 0.01 -0.04 0.97 0.94 1yisA1 VAL 340 HG23 -0.08 0.04 0.09 -0.04 0.95 0.95 1yisA1 LEU 341 H -0.05 0.60 -0.12 -0.55 8.37 8.25 1yisA1 LEU 341 HA -0.03 0.04 0.38 -0.75 4.35 3.98 1yisA1 LEU 341 HB2 -0.01 0.09 0.14 -0.04 1.64 1.82 1yisA1 LEU 341 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 1yisA1 LEU 341 HG -0.12 0.08 0.03 -0.04 1.64 1.59 1yisA1 LEU 341 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.72 1yisA1 LEU 341 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 1yisA1 LEU 342 H -0.01 0.56 -0.17 -0.55 8.37 8.21 1yisA1 LEU 342 HA -0.00 0.01 0.41 -0.75 4.35 4.02 1yisA1 LEU 342 HB2 0.00 0.11 0.11 -0.04 1.64 1.82 1yisA1 LEU 342 HB3 0.00 -0.11 -0.09 -0.04 1.64 1.40 1yisA1 LEU 342 HG 0.00 0.14 0.03 -0.04 1.64 1.77 1yisA1 LEU 342 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 1yisA1 LEU 342 HD23 -0.01 -0.01 -0.18 -0.04 0.89 0.65 1yisA1 THR 343 H -0.01 0.65 -0.13 -0.55 8.28 8.24 1yisA1 THR 343 HA -0.01 -0.05 0.40 -0.75 4.39 3.98 1yisA1 THR 343 HB -0.03 0.09 0.16 -0.04 4.32 4.50 1yisA1 THR 343 HG23 -0.05 -0.03 -0.03 -0.04 1.22 1.07 1yisA1 ALA 344 H -0.05 0.65 -0.22 -0.55 8.40 8.24 1yisA1 ALA 344 HA -0.10 0.00 0.40 -0.75 4.34 3.89 1yisA1 ALA 344 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 1yisA1 GLU 345 H -0.03 0.40 -0.24 -0.55 8.60 8.19 1yisA1 GLU 345 HA -0.04 0.03 0.48 -0.75 4.29 4.01 1yisA1 GLU 345 HB2 -0.00 0.12 0.16 -0.04 2.09 2.32 1yisA1 GLU 345 HB3 -0.01 0.08 0.17 -0.04 1.99 2.18 1yisA1 GLU 345 HG2 0.01 0.01 0.06 -0.04 2.34 2.37 1yisA1 GLU 345 HG3 0.00 -0.08 0.03 -0.04 2.34 2.24 1yisA1 ALA 346 H -0.03 0.62 -0.06 -0.55 8.40 8.37 1yisA1 ALA 346 HA -0.03 0.11 0.45 -0.75 4.34 4.12 1yisA1 ALA 346 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.40 1yisA1 LEU 347 H -0.10 0.57 -0.23 -0.55 8.37 8.06 1yisA1 LEU 347 HA -0.16 -0.02 0.45 -0.75 4.35 3.87 1yisA1 LEU 347 HB2 -0.13 -0.02 0.06 -0.04 1.64 1.51 1yisA1 LEU 347 HB3 -0.14 0.16 0.18 -0.04 1.64 1.80 1yisA1 LEU 347 HG -0.18 0.00 -0.24 -0.04 1.64 1.18 1yisA1 LEU 347 HD13 -0.16 -0.02 0.06 -0.04 0.93 0.77 1yisA1 LEU 347 HD23 -0.13 0.00 -0.12 -0.04 0.89 0.59 1yisA1 LEU 348 H -0.14 0.63 -0.08 -0.55 8.37 8.24 1yisA1 LEU 348 HA -0.17 -0.01 0.43 -0.75 4.35 3.84 1yisA1 LEU 348 HB2 -0.09 0.09 0.17 -0.04 1.64 1.77 1yisA1 LEU 348 HB3 -0.09 -0.04 -0.07 -0.04 1.64 1.41 1yisA1 LEU 348 HG -0.28 0.18 0.10 -0.04 1.64 1.60 1yisA1 LEU 348 HD13 -0.18 -0.03 -0.02 -0.04 0.93 0.66 1yisA1 LEU 348 HD23 -0.64 -0.02 -0.00 -0.04 0.89 0.19 1yisA1 THR 349 H -0.08 0.58 -0.17 -0.55 8.28 8.06 1yisA1 THR 349 HA -0.04 0.01 0.43 -0.75 4.39 4.04 1yisA1 THR 349 HB -0.06 0.16 0.21 -0.04 4.32 4.59 1yisA1 THR 349 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.02 1yisA1 THR 350 H -0.12 0.46 -0.25 -0.55 8.28 7.82 1yisA1 THR 350 HA -0.13 0.01 0.46 -0.75 4.39 3.98 1yisA1 THR 350 HB -0.18 0.14 0.18 -0.04 4.32 4.41 1yisA1 THR 350 HG23 -0.18 -0.05 -0.05 -0.04 1.22 0.91 1yisA1 LEU 351 H -0.20 0.66 0.01 -0.55 8.37 8.28 1yisA1 LEU 351 HA -0.53 -0.04 0.40 -0.75 4.35 3.42 1yisA1 LEU 351 HB2 -0.19 0.12 0.17 -0.04 1.64 1.70 1yisA1 LEU 351 HB3 -0.34 -0.04 -0.00 -0.04 1.64 1.21 1yisA1 LEU 351 HG -0.23 0.14 0.06 -0.04 1.64 1.57 1yisA1 LEU 351 HD13 -0.12 -0.01 -0.04 -0.04 0.93 0.71 1yisA1 LEU 351 HD23 -0.36 -0.02 0.01 -0.04 0.89 0.48 1yisA1 GLN 352 H -0.12 0.57 -0.29 -0.55 8.47 8.08 1yisA1 GLN 352 HA 0.03 -0.00 0.38 -0.75 4.36 4.01 1yisA1 GLN 352 HB2 -0.01 0.14 0.14 -0.04 2.15 2.38 1yisA1 GLN 352 HB3 -0.03 0.10 0.10 -0.04 2.02 2.15 1yisA1 GLN 352 HG2 0.04 -0.04 -0.06 -0.04 2.40 2.30 1yisA1 GLN 352 HG3 0.07 -0.02 -0.07 -0.04 2.39 2.33 1yisA1 GLN 352 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1yisA1 GLN 352 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.62 1yisA1 ASN 353 H -0.10 0.45 -0.15 -0.55 8.53 8.18 1yisA1 ASN 353 HA -0.04 0.01 0.41 -0.75 4.76 4.39 1yisA1 ASN 353 HB2 -0.10 0.14 0.24 -0.04 2.88 3.12 1yisA1 ASN 353 HB3 -0.08 -0.06 -0.03 -0.04 2.79 2.58 1yisA1 ASN 353 HD21 -0.03 -0.02 0.02 -0.04 7.03 6.96 1yisA1 ASN 353 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.65 1yisA1 ILE 354 H -0.24 0.55 -0.13 -0.55 8.25 7.88 1yisA1 ILE 354 HA -0.14 -0.04 0.41 -0.75 4.18 3.65 1yisA1 ILE 354 HB -0.63 0.15 0.17 -0.04 1.89 1.55 1yisA1 ILE 354 HG12 -0.20 -0.11 -0.05 -0.04 1.49 1.09 1yisA1 ILE 354 HG13 -0.23 0.18 0.02 -0.04 1.21 1.14 1yisA1 ILE 354 HG23 -0.29 -0.03 -0.14 -0.04 0.93 0.43 1yisA1 ILE 354 HD13 -0.29 -0.03 -0.32 -0.04 0.88 0.20 1yisA1 PHE 355 H -0.34 0.69 -0.02 -0.55 8.34 8.11 1yisA1 PHE 355 HA -0.14 -0.01 0.41 -0.75 4.62 4.12 1yisA1 PHE 355 HB2 -0.01 0.09 0.05 -0.04 3.15 3.24 1yisA1 PHE 355 HB3 0.01 -0.04 -0.16 -0.04 3.06 2.83 1yisA1 PHE 355 HD2 -0.10 0.03 -0.08 -0.04 7.28 7.09 1yisA1 PHE 355 HE2 -0.13 -0.04 -0.08 -0.04 7.38 7.09 1yisA1 PHE 355 HZ -0.12 -0.04 -0.06 -0.04 7.32 7.06 1yisA1 GLU 356 H 0.05 0.43 -0.32 -0.55 8.60 8.22 1yisA1 GLU 356 HA 0.11 0.04 0.56 -0.75 4.29 4.24 1yisA1 GLU 356 HB2 0.03 0.08 0.15 -0.04 2.09 2.31 1yisA1 GLU 356 HB3 0.05 -0.08 0.07 -0.04 1.99 1.98 1yisA1 GLU 356 HG2 0.08 -0.08 0.03 -0.04 2.34 2.33 1yisA1 GLU 356 HG3 0.06 0.50 0.11 -0.04 2.34 2.97 1yisA1 GLY 357 H 0.03 0.33 -0.12 -0.55 8.43 8.13 1yisA1 GLY 357 HA2 0.06 0.19 0.90 -0.51 4.01 4.66 1yisA1 GLY 357 HA3 0.03 -0.08 0.31 -0.51 4.01 3.76 1yisA1 LEU 358 H 0.05 0.19 -0.08 -0.55 8.37 7.99 1yisA1 LEU 358 HA 0.02 0.06 0.57 -0.75 4.35 4.24 1yisA1 LEU 358 HB2 -0.07 0.15 0.08 -0.04 1.64 1.76 1yisA1 LEU 358 HB3 -0.27 -0.01 0.07 -0.04 1.64 1.39 1yisA1 LEU 358 HG -0.06 0.00 -0.23 -0.04 1.64 1.31 1yisA1 LEU 358 HD13 -0.02 0.02 -0.14 -0.04 0.93 0.74 1yisA1 LEU 358 HD23 -0.48 -0.03 -0.11 -0.04 0.89 0.23 1yisA1 SER 359 H 0.10 0.49 0.36 -0.55 8.46 8.87 1yisA1 SER 359 HA 0.27 0.16 0.85 -0.75 4.49 5.01 1yisA1 SER 359 HB2 0.10 -0.08 0.08 -0.04 3.95 4.01 1yisA1 SER 359 HB3 0.11 0.11 -0.14 -0.04 3.93 3.97 1yisA1 VAL 360 H 0.13 0.16 0.17 -0.55 8.24 8.16 1yisA1 VAL 360 HA 0.14 0.27 0.99 -0.75 4.13 4.77 1yisA1 VAL 360 HB 0.06 -0.05 0.11 -0.04 2.12 2.19 1yisA1 VAL 360 HG13 0.06 0.01 -0.14 -0.04 0.97 0.86 1yisA1 VAL 360 HG23 0.13 0.01 -0.06 -0.04 0.95 0.98 1yisA1 GLN 361 H 0.08 0.71 0.10 -0.55 8.47 8.81 1yisA1 GLN 361 HA 0.05 0.09 0.63 -0.75 4.36 4.37 1yisA1 GLN 361 HB2 0.06 0.19 0.25 -0.04 2.15 2.61 1yisA1 GLN 361 HB3 0.04 -0.15 0.18 -0.04 2.02 2.05 1yisA1 GLN 361 HG2 0.06 -0.04 -0.36 -0.04 2.40 2.02 1yisA1 GLN 361 HG3 0.05 0.13 -0.19 -0.04 2.39 2.34 1yisA1 GLN 361 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 1yisA1 GLN 361 HE22 0.03 0.06 -0.02 -0.04 7.69 7.72 1yisA1 THR 362 H 0.04 0.44 -0.02 -0.55 8.28 8.19 1yisA1 THR 362 HA 0.03 0.04 0.30 -0.75 4.39 4.01 1yisA1 THR 362 HB 0.01 0.01 0.06 -0.04 4.32 4.36 1yisA1 THR 362 HG23 0.02 0.05 0.05 -0.04 1.22 1.30 1yisA1 ASP 363 H 0.02 0.11 -0.21 -0.55 8.40 7.77 1yisA1 ASP 363 HA 0.01 0.09 0.50 -0.75 4.63 4.48 1yisA1 ASP 363 HB2 0.02 -0.00 0.10 -0.04 2.71 2.79 1yisA1 ASP 363 HB3 0.02 0.04 0.01 -0.04 2.70 2.72 1yisA1 ASN 364 H 0.03 0.17 -0.05 -0.55 8.53 8.13 1yisA1 ASN 364 HA 0.02 0.03 0.47 -0.75 4.76 4.53 1yisA1 ASN 364 HB2 0.04 0.22 0.25 -0.04 2.88 3.35 1yisA1 ASN 364 HB3 0.04 0.02 0.03 -0.04 2.79 2.84 1yisA1 ASN 364 HD21 0.03 -0.09 0.10 -0.04 7.03 7.03 1yisA1 ASN 364 HD22 0.04 0.51 0.25 -0.04 7.74 8.50 1yisA1 VAL 365 H 0.03 0.52 -0.05 -0.55 8.24 8.20 1yisA1 VAL 365 HA 0.02 0.02 0.44 -0.75 4.13 3.85 1yisA1 VAL 365 HB 0.02 0.01 0.10 -0.04 2.12 2.21 1yisA1 VAL 365 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.88 1yisA1 VAL 365 HG23 0.05 0.03 0.04 -0.04 0.95 1.04 1yisA1 LYS 366 H 0.01 0.54 -0.13 -0.55 8.42 8.29 1yisA1 LYS 366 HA 0.00 0.02 0.43 -0.75 4.32 4.02 1yisA1 LYS 366 HB2 0.01 0.07 0.21 -0.04 1.87 2.12 1yisA1 LYS 366 HB3 0.01 0.10 0.20 -0.04 1.79 2.07 1yisA1 LYS 366 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.31 1yisA1 LYS 366 HG3 0.00 -0.03 0.09 -0.04 1.46 1.49 1yisA1 LYS 366 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 1yisA1 LYS 366 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1yisA1 LYS 366 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1yisA1 LYS 366 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 1yisA1 LYS 367 H 0.01 0.46 -0.22 -0.55 8.42 8.11 1yisA1 LYS 367 HA 0.01 0.01 0.49 -0.75 4.32 4.07 1yisA1 LYS 367 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 1yisA1 LYS 367 HB3 0.01 0.14 0.19 -0.04 1.79 2.09 1yisA1 LYS 367 HG2 0.01 -0.01 -0.18 -0.04 1.46 1.24 1yisA1 LYS 367 HG3 0.01 -0.05 0.06 -0.04 1.46 1.43 1yisA1 LYS 367 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1yisA1 LYS 367 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 1yisA1 LYS 367 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1yisA1 LYS 367 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 1yisA1 ILE 368 H 0.00 0.63 -0.03 -0.55 8.25 8.30 1yisA1 ILE 368 HA -0.01 0.02 0.46 -0.75 4.18 3.89 1yisA1 ILE 368 HB -0.01 0.07 0.20 -0.04 1.89 2.11 1yisA1 ILE 368 HG12 -0.03 -0.05 0.07 -0.04 1.49 1.44 1yisA1 ILE 368 HG13 0.00 0.20 0.13 -0.04 1.21 1.49 1yisA1 ILE 368 HG23 -0.06 -0.03 -0.06 -0.04 0.93 0.73 1yisA1 ILE 368 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.79 1yisA1 VAL 369 H -0.01 0.62 -0.17 -0.55 8.24 8.13 1yisA1 VAL 369 HA -0.03 -0.03 0.39 -0.75 4.13 3.71 1yisA1 VAL 369 HB -0.00 0.18 0.16 -0.04 2.12 2.42 1yisA1 VAL 369 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.75 1yisA1 VAL 369 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 1yisA1 GLU 370 H 0.00 0.55 -0.09 -0.55 8.60 8.51 1yisA1 GLU 370 HA 0.00 0.00 0.46 -0.75 4.29 4.00 1yisA1 GLU 370 HB2 0.00 0.09 0.18 -0.04 2.09 2.32 1yisA1 GLU 370 HB3 -0.00 -0.06 0.08 -0.04 1.99 1.96 1yisA1 GLU 370 HG2 0.00 -0.05 0.07 -0.04 2.34 2.33 1yisA1 GLU 370 HG3 0.00 0.53 0.18 -0.04 2.34 3.02 1yisA1 ASP 371 H 0.01 0.56 -0.17 -0.55 8.40 8.25 1yisA1 ASP 371 HA 0.05 0.04 0.52 -0.75 4.63 4.48 1yisA1 ASP 371 HB2 0.02 0.12 0.14 -0.04 2.71 2.94 1yisA1 ASP 371 HB3 0.05 -0.07 0.12 -0.04 2.70 2.76 1yisA1 GLU 372 H 0.03 0.32 -0.42 -0.55 8.60 7.98 1yisA1 GLU 372 HA 0.25 0.16 1.00 -0.75 4.29 4.94 1yisA1 GLU 372 HB2 -0.01 0.08 0.06 -0.04 2.09 2.18 1yisA1 GLU 372 HB3 0.02 -0.09 0.06 -0.04 1.99 1.94 1yisA1 GLU 372 HG2 0.01 0.06 -0.11 -0.04 2.34 2.25 1yisA1 GLU 372 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 1yisA1 ILE 373 H 0.00 0.55 0.12 -0.55 8.25 8.37 1yisA1 ILE 373 HA -0.08 -0.01 0.32 -0.75 4.18 3.66 1yisA1 ILE 373 HB -0.01 0.17 0.11 -0.04 1.89 2.12 1yisA1 ILE 373 HG12 0.15 -0.05 -0.03 -0.04 1.49 1.52 1yisA1 ILE 373 HG13 0.01 -0.06 0.04 -0.04 1.21 1.16 1yisA1 ILE 373 HG23 -0.00 0.05 -0.03 -0.04 0.93 0.91 1yisA1 ILE 373 HD13 0.13 0.05 0.01 -0.04 0.88 1.03 1yisA1 ALA 374 H -0.10 0.23 -0.33 -0.55 8.40 7.65 1yisA1 ALA 374 HA -0.12 0.09 0.45 -0.75 4.34 4.00 1yisA1 ALA 374 HB3 -0.46 0.03 0.04 -0.04 1.41 0.98 1yisA1 PHE 375 H -0.22 0.24 -0.12 -0.55 8.34 7.68 1yisA1 PHE 375 HA 0.00 0.04 0.44 -0.75 4.62 4.35 1yisA1 PHE 375 HB2 -0.03 0.14 0.12 -0.04 3.15 3.34 1yisA1 PHE 375 HB3 -0.01 -0.00 0.04 -0.04 3.06 3.05 1yisA1 PHE 375 HD2 -0.01 0.04 0.08 -0.04 7.28 7.35 1yisA1 PHE 375 HE2 -0.01 0.09 0.05 -0.04 7.38 7.47 1yisA1 PHE 375 HZ -0.01 -0.01 0.02 -0.04 7.32 7.29 1yisA1 LEU 376 H 0.06 0.46 -0.12 -0.55 8.37 8.22 1yisA1 LEU 376 HA 0.00 0.06 0.37 -0.75 4.35 4.03 1yisA1 LEU 376 HB2 -0.31 0.06 0.02 -0.04 1.64 1.37 1yisA1 LEU 376 HB3 -0.58 -0.00 -0.02 -0.04 1.64 0.99 1yisA1 LEU 376 HG -0.06 0.11 -0.08 -0.04 1.64 1.57 1yisA1 LEU 376 HD13 -0.26 -0.02 -0.22 -0.04 0.93 0.39 1yisA1 LEU 376 HD23 -0.10 -0.02 -0.19 -0.04 0.89 0.55 1yisA1 GLY 377 H 0.10 0.36 -0.53 -0.55 8.43 7.81 1yisA1 GLY 377 HA2 0.45 0.02 0.43 -0.51 4.01 4.41 1yisA1 GLY 377 HA3 0.15 0.09 0.29 -0.51 4.01 4.04 1yisA1 LEU 378 H 0.04 0.43 -0.08 -0.55 8.37 8.21 1yisA1 LEU 378 HA 0.02 -0.03 0.37 -0.75 4.35 3.96 1yisA1 LEU 378 HB2 0.10 0.12 0.19 -0.04 1.64 2.01 1yisA1 LEU 378 HB3 0.09 -0.04 -0.00 -0.04 1.64 1.65 1yisA1 LEU 378 HG -0.10 0.23 0.05 -0.04 1.64 1.78 1yisA1 LEU 378 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 1yisA1 LEU 378 HD23 -0.13 -0.02 -0.02 -0.04 0.89 0.68 1yisA1 GLU 379 H 0.11 0.57 -0.16 -0.55 8.60 8.57 1yisA1 GLU 379 HA 0.10 -0.01 0.37 -0.75 4.29 4.00 1yisA1 GLU 379 HB2 0.08 -0.04 0.08 -0.04 2.09 2.17 1yisA1 GLU 379 HB3 0.09 0.10 0.12 -0.04 1.99 2.26 1yisA1 GLU 379 HG2 0.05 -0.02 -0.01 -0.04 2.34 2.32 1yisA1 GLU 379 HG3 0.07 0.04 -0.19 -0.04 2.34 2.22 1yisA1 LYS 380 H 0.17 0.35 -0.37 -0.55 8.42 8.02 1yisA1 LYS 380 HA 0.11 -0.01 0.43 -0.75 4.32 4.11 1yisA1 LYS 380 HB2 0.38 0.08 0.17 -0.04 1.87 2.46 1yisA1 LYS 380 HB3 0.11 0.09 0.17 -0.04 1.79 2.12 1yisA1 LYS 380 HG2 -0.20 -0.06 -0.01 -0.04 1.46 1.15 1yisA1 LYS 380 HG3 -0.02 -0.00 -0.13 -0.04 1.46 1.27 1yisA1 LYS 380 HD2 0.09 0.03 0.10 -0.04 1.69 1.88 1yisA1 LYS 380 HD3 0.27 -0.01 0.05 -0.04 1.68 1.95 1yisA1 LYS 380 HE2 -0.07 -0.01 0.02 -0.04 2.99 2.89 1yisA1 LYS 380 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 1yisA1 ALA 381 H 0.09 0.51 -0.17 -0.55 8.40 8.29 1yisA1 ALA 381 HA 0.04 -0.01 0.25 -0.75 4.34 3.87 1yisA1 ALA 381 HB3 0.16 -0.01 0.00 -0.04 1.41 1.52 1yisA1 LEU 385 HA -0.07 -0.09 0.18 -0.75 4.35 3.61 1yisA1 LEU 385 HB2 -0.09 0.05 -0.55 -0.04 1.64 1.01 1yisA1 LEU 385 HB3 -0.18 -0.09 -0.05 -0.04 1.64 1.28 1yisA1 LEU 385 HG -0.12 0.27 0.54 -0.04 1.64 2.29 1yisA1 LEU 385 HD13 -0.63 -0.05 0.08 -0.04 0.93 0.29 1yisA1 LEU 385 HD23 -0.21 -0.06 0.07 -0.04 0.89 0.65 1yisA1 GLN 419 HA -0.04 -0.02 0.15 -0.75 4.36 3.70 1yisA1 GLN 419 HB2 -0.05 0.02 0.07 -0.04 2.15 2.14 1yisA1 GLN 419 HB3 -0.08 -0.07 0.13 -0.04 2.02 1.95 1yisA1 GLN 419 HG2 -0.08 0.02 0.01 -0.04 2.40 2.31 1yisA1 GLN 419 HG3 -0.06 0.04 -0.01 -0.04 2.39 2.33 1yisA1 GLN 419 HE21 -0.09 0.04 -0.00 -0.04 6.97 6.87 1yisA1 GLN 419 HE22 -0.10 0.01 -0.00 -0.04 7.69 7.55 1yisA1 THR 420 H -0.11 0.07 0.04 -0.55 8.28 7.73 1yisA1 THR 420 HA -0.06 0.24 0.65 -0.75 4.39 4.46 1yisA1 THR 420 HB -0.09 0.01 -0.00 -0.04 4.32 4.20 1yisA1 THR 420 HG23 -0.15 -0.01 0.04 -0.04 1.22 1.07 1yisA1 ALA 422 HA 0.09 -0.19 0.19 -0.75 4.34 3.67 1yisA1 ALA 422 HB3 0.03 0.03 0.02 -0.04 1.41 1.45 1yisA1 ASP 423 H 0.25 -0.21 0.08 -0.55 8.40 7.98 1yisA1 ASP 423 HA 0.14 0.27 0.79 -0.75 4.63 5.08 1yisA1 ASP 423 HB2 0.45 -0.01 -0.06 -0.04 2.71 3.04 1yisA1 ASP 423 HB3 0.22 -0.50 -0.71 -0.04 2.70 1.67 1yisA1 PRO 424 HA 0.12 -0.20 0.42 -0.51 4.44 4.27 1yisA1 PRO 424 HB2 0.05 0.08 0.02 -0.04 2.28 2.40 1yisA1 PRO 424 HB3 0.05 -0.05 0.09 -0.04 2.02 2.06 1yisA1 PRO 424 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 1yisA1 PRO 424 HG3 0.05 0.03 -0.00 -0.04 2.03 2.06 1yisA1 PRO 424 HD2 0.04 0.06 0.32 -0.04 3.68 4.07 1yisA1 PRO 424 HD3 0.05 0.28 0.35 -0.04 3.65 4.28 1yisA1 PHE 425 H 0.08 -0.33 0.26 -0.55 8.34 7.79 1yisA1 PHE 425 HA -0.15 0.12 0.40 -0.75 4.62 4.24 1yisA1 PHE 425 HB2 -0.18 0.30 0.28 -0.04 3.15 3.52 1yisA1 PHE 425 HB3 -0.43 -0.06 -0.15 -0.04 3.06 2.38 1yisA1 PHE 425 HD2 -0.98 -0.01 0.00 -0.04 7.28 6.25 1yisA1 PHE 425 HE2 -0.24 0.02 -0.00 -0.04 7.38 7.12 1yisA1 PHE 425 HZ -0.14 0.02 -0.01 -0.04 7.32 7.16 1yisA1 PHE 426 H 0.17 0.03 0.20 -0.55 8.34 8.18 1yisA1 PHE 426 HA -0.23 0.35 0.71 -0.75 4.62 4.69 1yisA1 PHE 426 HB2 -0.00 0.02 -0.03 -0.04 3.15 3.10 1yisA1 PHE 426 HB3 -0.05 0.04 -2.23 -0.04 3.06 0.78 1yisA1 PHE 426 HD2 0.03 -0.05 0.11 -0.04 7.28 7.34 1yisA1 PHE 426 HE2 0.16 0.08 -0.04 -0.04 7.38 7.53 1yisA1 PHE 426 HZ 0.22 0.03 -0.04 -0.04 7.32 7.49 1yisA1 ASP 427 H 0.03 -0.20 -0.01 -0.55 8.40 7.67 1yisA1 ASP 427 HA 0.04 0.09 0.38 -0.75 4.63 4.39 1yisA1 ASP 427 HB2 0.01 -0.06 0.08 -0.04 2.71 2.70 1yisA1 ASP 427 HB3 0.00 0.12 -0.05 -0.04 2.70 2.74 1yisA1 SER 428 H -0.06 0.11 -0.59 -0.55 8.46 7.37 1yisA1 SER 428 HA -0.02 0.17 0.75 -0.75 4.49 4.63 1yisA1 SER 428 HB2 -0.05 0.04 0.13 -0.04 3.95 4.04 1yisA1 SER 428 HB3 -0.05 -0.04 -0.00 -0.04 3.93 3.79 1yisA1 VAL 429 H 0.00 0.60 -0.12 -0.55 8.24 8.17 1yisA1 VAL 429 HA -0.02 0.14 0.76 -0.75 4.13 4.25 1yisA1 VAL 429 HB -0.01 -0.01 0.21 -0.04 2.12 2.27 1yisA1 VAL 429 HG13 -0.05 0.03 -0.20 -0.04 0.97 0.71 1yisA1 VAL 429 HG23 0.05 -0.00 0.31 -0.04 0.95 1.26 1yisA1 ARG 430 H 0.03 0.28 0.13 -0.55 8.46 8.34 1yisA1 ARG 430 HA -0.01 0.10 0.58 -0.75 4.34 4.26 1yisA1 ARG 430 HB2 0.06 -0.04 -0.07 -0.04 1.90 1.81 1yisA1 ARG 430 HB3 0.02 -0.04 0.11 -0.04 1.80 1.84 1yisA1 ARG 430 HG2 -0.02 -0.01 -0.20 -0.04 1.67 1.41 1yisA1 ARG 430 HG3 -0.03 0.01 0.04 -0.04 1.67 1.65 1yisA1 ARG 430 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1yisA1 ARG 430 HD3 -0.01 0.21 -0.02 -0.04 3.22 3.36 1yisA1 ASP 431 H -0.01 0.15 -0.05 -0.55 8.40 7.94 1yisA1 ASP 431 HA -0.03 0.09 0.38 -0.75 4.63 4.32 1yisA1 ASP 431 HB2 -0.02 0.00 0.03 -0.04 2.71 2.68 1yisA1 ASP 431 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.66 1yisA1 ARG 432 H -0.04 0.09 -0.36 -0.55 8.46 7.60 1yisA1 ARG 432 HA -0.06 0.05 0.37 -0.75 4.34 3.95 1yisA1 ARG 432 HB2 -0.04 -0.03 0.07 -0.04 1.90 1.85 1yisA1 ARG 432 HB3 -0.06 0.14 0.06 -0.04 1.80 1.90 1yisA1 ARG 432 HG2 -0.10 0.03 -0.10 -0.04 1.67 1.47 1yisA1 ARG 432 HG3 -0.06 -0.04 0.03 -0.04 1.67 1.56 1yisA1 ARG 432 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.13 1yisA1 ARG 432 HD3 -0.05 0.08 0.00 -0.04 3.22 3.21 1yisA1 VAL 433 H -0.06 0.48 -0.12 -0.55 8.24 7.99 1yisA1 VAL 433 HA -0.17 0.06 0.45 -0.75 4.13 3.73 1yisA1 VAL 433 HB -0.06 0.08 0.18 -0.04 2.12 2.27 1yisA1 VAL 433 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.69 1yisA1 VAL 433 HG23 -0.04 0.03 0.01 -0.04 0.95 0.91 1yisA1 VAL 434 H -0.06 0.65 -0.02 -0.55 8.24 8.26 1yisA1 VAL 434 HA -0.05 -0.00 0.40 -0.75 4.13 3.72 1yisA1 VAL 434 HB -0.04 0.07 0.15 -0.04 2.12 2.25 1yisA1 VAL 434 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.77 1yisA1 VAL 434 HG23 -0.05 0.04 0.05 -0.04 0.95 0.95 1yisA1 GLY 435 H -0.06 0.50 -0.36 -0.55 8.43 7.96 1yisA1 GLY 435 HA2 -0.04 -0.01 0.38 -0.51 4.01 3.82 1yisA1 GLY 435 HA3 -0.06 0.06 0.27 -0.51 4.01 3.78 1yisA1 LEU 436 H -0.14 0.38 -0.25 -0.55 8.37 7.81 1yisA1 LEU 436 HA -0.14 0.06 0.37 -0.75 4.35 3.88 1yisA1 LEU 436 HB2 -0.44 0.14 0.16 -0.04 1.64 1.46 1yisA1 LEU 436 HB3 -0.92 -0.07 -0.06 -0.04 1.64 0.55 1yisA1 LEU 436 HG -0.26 0.21 0.07 -0.04 1.64 1.61 1yisA1 LEU 436 HD13 -0.64 -0.03 -0.03 -0.04 0.93 0.19 1yisA1 LEU 436 HD23 -0.29 -0.03 -0.15 -0.04 0.89 0.38 1yisA1 VAL 437 H -0.05 0.55 -0.13 -0.55 8.24 8.06 1yisA1 VAL 437 HA 0.12 0.02 0.36 -0.75 4.13 3.87 1yisA1 VAL 437 HB -0.01 0.09 0.09 -0.04 2.12 2.24 1yisA1 VAL 437 HG13 0.00 -0.03 -0.08 -0.04 0.97 0.82 1yisA1 VAL 437 HG23 0.05 0.05 -0.02 -0.04 0.95 0.99 1yisA1 ASN 438 H -0.02 0.39 -0.35 -0.55 8.53 8.01 1yisA1 ASN 438 HA -0.00 0.07 0.65 -0.75 4.76 4.73 1yisA1 ASN 438 HB2 -0.02 0.09 0.09 -0.04 2.88 3.00 1yisA1 ASN 438 HB3 -0.01 -0.08 0.10 -0.04 2.79 2.75 1yisA1 ASN 438 HD21 -0.02 -0.07 -0.03 -0.04 7.03 6.88 1yisA1 ASN 438 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.59 1yisA1 ASN 439 H 0.00 0.27 -0.65 -0.55 8.53 7.61 1yisA1 ASN 439 HA 0.01 0.08 0.72 -0.75 4.76 4.82 1yisA1 ASN 439 HB2 -0.02 0.17 0.18 -0.04 2.88 3.17 1yisA1 ASN 439 HB3 -0.01 -0.16 0.15 -0.04 2.79 2.73 1yisA1 ASN 439 HD21 -0.02 -0.07 -0.10 -0.04 7.03 6.81 1yisA1 ASN 439 HD22 -0.02 0.30 -0.02 -0.04 7.74 7.95 1yisA1 PRO 440 HA 0.20 0.15 0.41 -0.51 4.44 4.69 1yisA1 PRO 440 HB2 0.04 -0.05 0.03 -0.04 2.28 2.25 1yisA1 PRO 440 HB3 0.06 0.00 0.04 -0.04 2.02 2.08 1yisA1 PRO 440 HG2 0.03 0.01 0.03 -0.04 2.03 2.05 1yisA1 PRO 440 HG3 0.06 0.14 0.04 -0.04 2.03 2.23 1yisA1 PRO 440 HD2 0.02 0.04 0.06 -0.04 3.68 3.76 1yisA1 PRO 440 HD3 0.03 0.24 -0.44 -0.04 3.65 3.43 1yisA1 ILE 441 H 0.03 0.14 -0.31 -0.55 8.25 7.56 1yisA1 ILE 441 HA 0.03 0.02 0.32 -0.75 4.18 3.79 1yisA1 ILE 441 HB 0.01 0.04 0.10 -0.04 1.89 2.00 1yisA1 ILE 441 HG12 -0.00 0.01 0.01 -0.04 1.49 1.46 1yisA1 ILE 441 HG13 0.00 -0.02 -0.03 -0.04 1.21 1.13 1yisA1 ILE 441 HG23 0.00 0.01 -0.09 -0.04 0.93 0.82 1yisA1 ILE 441 HD13 -0.01 0.03 0.04 -0.04 0.88 0.91 1yisA1 ASN 442 H 0.03 0.68 -0.23 -0.55 8.53 8.46 1yisA1 ASN 442 HA 0.01 0.06 0.57 -0.75 4.76 4.63 1yisA1 ASN 442 HB2 -0.05 0.21 0.10 -0.04 2.88 3.10 1yisA1 ASN 442 HB3 -0.05 -0.05 0.14 -0.04 2.79 2.79 1yisA1 ASN 442 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.91 1yisA1 ASN 442 HD22 -0.04 0.12 0.01 -0.04 7.74 7.79 1yisA1 PHE 443 H 0.17 0.70 -0.36 -0.55 8.34 8.29 1yisA1 PHE 443 HA -0.01 0.10 0.70 -0.75 4.62 4.66 1yisA1 PHE 443 HB2 -0.01 0.09 0.15 -0.04 3.15 3.34 1yisA1 PHE 443 HB3 -0.01 -0.06 0.04 -0.04 3.06 2.99 1yisA1 PHE 443 HD2 -0.01 0.02 0.02 -0.04 7.28 7.28 1yisA1 PHE 443 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.31 1yisA1 PHE 443 HZ -0.00 0.11 -0.46 -0.04 7.32 6.93 1yisA1 THR 444 H 0.10 0.33 -0.31 -0.55 8.28 7.86 1yisA1 THR 444 HA 0.05 0.37 0.77 -0.75 4.39 4.83 1yisA1 THR 444 HB 0.00 -0.20 0.06 -0.04 4.32 4.15 1yisA1 THR 444 HG23 0.02 0.02 -0.31 -0.04 1.22 0.91 1yisA1 GLY 445 H 0.07 0.21 -0.40 -0.55 8.43 7.77 1yisA1 GLY 445 HA2 0.03 0.09 0.30 -0.51 4.01 3.92 1yisA1 GLY 445 HA3 0.02 -0.01 0.38 -0.51 4.01 3.90 1yisA1 ARG 446 H 0.00 0.15 0.19 -0.55 8.46 8.25 1yisA1 ARG 446 HA -0.00 0.19 0.81 -0.75 4.34 4.59 1yisA1 ARG 446 HB2 -0.00 0.05 0.12 -0.04 1.90 2.02 1yisA1 ARG 446 HB3 -0.00 -0.08 0.19 -0.04 1.80 1.87 1yisA1 ARG 446 HG2 0.00 0.05 -0.05 -0.04 1.67 1.62 1yisA1 ARG 446 HG3 0.00 -0.01 -0.01 -0.04 1.67 1.60 1yisA1 ARG 446 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 1yisA1 ARG 446 HD3 0.00 0.02 0.02 -0.04 3.22 3.22 1yisA1 CYS 447 H -0.01 0.66 -0.20 -0.55 8.50 8.41 1yisA1 CYS 447 HA -0.03 0.01 0.38 -0.75 4.58 4.18 1yisA1 CYS 447 HB2 -0.02 0.11 0.12 -0.04 2.97 3.14 1yisA1 CYS 447 HB3 -0.04 -0.08 0.03 -0.04 2.97 2.84 1yisA1 VAL 448 H -0.01 0.20 -0.17 -0.55 8.24 7.70 1yisA1 VAL 448 HA -0.02 0.13 0.41 -0.75 4.13 3.89 1yisA1 VAL 448 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 1yisA1 VAL 448 HG13 -0.01 0.00 -0.14 -0.04 0.97 0.78 1yisA1 VAL 448 HG23 -0.02 0.08 0.05 -0.04 0.95 1.02 1yisA1 SER 449 H -0.00 0.15 -0.07 -0.55 8.46 7.98 1yisA1 SER 449 HA 0.00 0.05 0.44 -0.75 4.49 4.24 1yisA1 SER 449 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 1yisA1 SER 449 HB3 -0.00 0.01 0.10 -0.04 3.93 4.00 1yisA1 GLN 450 H -0.00 0.60 -0.15 -0.55 8.47 8.36 1yisA1 GLN 450 HA 0.03 0.01 0.40 -0.75 4.36 4.04 1yisA1 GLN 450 HB2 -0.02 0.10 0.11 -0.04 2.15 2.31 1yisA1 GLN 450 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.92 1yisA1 GLN 450 HG2 0.00 -0.03 0.01 -0.04 2.40 2.34 1yisA1 GLN 450 HG3 -0.00 0.16 0.06 -0.04 2.39 2.56 1yisA1 GLN 450 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 1yisA1 GLN 450 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1yisA1 THR 451 H -0.01 0.57 -0.12 -0.55 8.28 8.17 1yisA1 THR 451 HA 0.03 0.01 0.38 -0.75 4.39 4.05 1yisA1 THR 451 HB -0.01 0.15 0.15 -0.04 4.32 4.56 1yisA1 THR 451 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.94 1yisA1 GLU 452 H 0.02 0.47 -0.11 -0.55 8.60 8.43 1yisA1 GLU 452 HA 0.02 0.05 0.52 -0.75 4.29 4.13 1yisA1 GLU 452 HB2 0.01 0.03 0.15 -0.04 2.09 2.23 1yisA1 GLU 452 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 1yisA1 GLU 452 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.29 1yisA1 GLU 452 HG3 -0.00 0.26 0.13 -0.04 2.34 2.68 1yisA1 SER 453 H 0.03 0.68 0.03 -0.55 8.46 8.66 1yisA1 SER 453 HA 0.01 0.01 0.45 -0.75 4.49 4.20 1yisA1 SER 453 HB2 0.02 -0.03 0.03 -0.04 3.95 3.93 1yisA1 SER 453 HB3 0.02 -0.03 0.11 -0.04 3.93 3.98 1yisA1 PHE 454 H 0.17 0.58 -0.20 -0.55 8.34 8.34 1yisA1 PHE 454 HA -0.01 0.02 0.38 -0.75 4.62 4.26 1yisA1 PHE 454 HB2 -0.01 0.03 0.11 -0.04 3.15 3.23 1yisA1 PHE 454 HB3 -0.02 0.10 0.15 -0.04 3.06 3.25 1yisA1 PHE 454 HD2 -0.01 0.01 -0.05 -0.04 7.28 7.20 1yisA1 PHE 454 HE2 -0.00 0.01 -0.08 -0.04 7.38 7.26 1yisA1 PHE 454 HZ 0.00 0.04 -0.11 -0.04 7.32 7.21 1yisA1 ILE 455 H 0.11 0.48 -0.13 -0.55 8.25 8.16 1yisA1 ILE 455 HA -0.19 -0.05 0.48 -0.75 4.18 3.66 1yisA1 ILE 455 HB 0.01 0.10 0.23 -0.04 1.89 2.19 1yisA1 ILE 455 HG12 0.10 -0.07 0.07 -0.04 1.49 1.55 1yisA1 ILE 455 HG13 0.20 0.09 0.15 -0.04 1.21 1.61 1yisA1 ILE 455 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.76 1yisA1 ILE 455 HD13 0.04 -0.01 0.00 -0.04 0.88 0.88 1yisA1 ALA 456 H -0.04 0.66 0.00 -0.55 8.40 8.48 1yisA1 ALA 456 HA -0.06 0.02 0.47 -0.75 4.34 4.03 1yisA1 ALA 456 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 1yisA1 LYS 457 H -0.08 0.64 -0.04 -0.55 8.42 8.38 1yisA1 LYS 457 HA -0.06 0.18 0.88 -0.75 4.32 4.57 1yisA1 LYS 457 HB2 -0.04 0.16 0.11 -0.04 1.87 2.07 1yisA1 LYS 457 HB3 -0.04 -0.05 0.10 -0.04 1.79 1.76 1yisA1 LYS 457 HG2 -0.03 0.01 -0.04 -0.04 1.46 1.36 1yisA1 LYS 457 HG3 -0.03 -0.06 -0.05 -0.04 1.46 1.28 1yisA1 LYS 457 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1yisA1 LYS 457 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1yisA1 LYS 457 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.94 1yisA1 LYS 457 HE3 0.00 0.06 0.00 -0.04 2.99 3.01 1yisA1 GLU 458 H -0.28 0.37 -0.07 -0.55 8.60 8.08 1yisA1 GLU 458 HA -0.15 0.20 1.05 -0.75 4.29 4.63 1yisA1 GLU 458 HB2 -0.16 -0.05 -0.06 -0.04 2.09 1.78 1yisA1 GLU 458 HB3 -0.80 0.12 0.21 -0.04 1.99 1.47 1yisA1 GLU 458 HG2 -0.04 -0.05 -0.03 -0.04 2.34 2.18 1yisA1 GLU 458 HG3 -0.28 0.01 -0.27 -0.04 2.34 1.76 1yisA1 LEU 459 H -0.65 0.49 0.26 -0.55 8.37 7.93 1yisA1 LEU 459 HA -0.28 0.05 0.46 -0.75 4.35 3.82 1yisA1 LEU 459 HB2 -0.55 -0.02 0.06 -0.04 1.64 1.09 1yisA1 LEU 459 HB3 -0.24 0.05 0.28 -0.04 1.64 1.69 1yisA1 LEU 459 HG -0.10 -0.01 -0.02 -0.04 1.64 1.46 1yisA1 LEU 459 HD13 0.12 0.01 -0.03 -0.04 0.93 0.98 1yisA1 LEU 459 HD23 -0.08 -0.00 -0.32 -0.04 0.89 0.45 1yisA1 LYS 460 H -0.16 0.69 0.14 -0.55 8.42 8.54 1yisA1 LYS 460 HA -0.09 -0.02 0.44 -0.75 4.32 3.90 1yisA1 LYS 460 HB2 -0.07 0.19 0.16 -0.04 1.87 2.11 1yisA1 LYS 460 HB3 -0.05 -0.06 0.02 -0.04 1.79 1.66 1yisA1 LYS 460 HG2 -0.05 -0.06 0.01 -0.04 1.46 1.32 1yisA1 LYS 460 HG3 -0.07 0.15 0.03 -0.04 1.46 1.53 1yisA1 LYS 460 HD2 -0.04 0.03 -0.00 -0.04 1.69 1.64 1yisA1 LYS 460 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.58 1yisA1 LYS 460 HE2 -0.03 -0.03 -0.10 -0.04 2.99 2.80 1yisA1 LYS 460 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.87 1yisA1 PRO 461 HA -0.03 0.01 0.37 -0.51 4.44 4.27 1yisA1 PRO 461 HB2 -0.05 0.11 -0.12 -0.04 2.28 2.18 1yisA1 PRO 461 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 1yisA1 PRO 461 HG2 -0.06 0.12 -0.11 -0.04 2.03 1.94 1yisA1 PRO 461 HG3 -0.05 -0.01 0.03 -0.04 2.03 1.96 1yisA1 PRO 461 HD2 -0.13 -0.01 -0.69 -0.04 3.68 2.82 1yisA1 PRO 461 HD3 -0.09 0.21 -0.03 -0.04 3.65 3.70 1yisA1 THR 462 H -0.09 0.30 -0.64 -0.55 8.28 7.30 1yisA1 THR 462 HA 0.04 0.07 0.56 -0.75 4.39 4.30 1yisA1 THR 462 HB -0.13 0.13 0.20 -0.04 4.32 4.47 1yisA1 THR 462 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.08 1yisA1 ILE 463 H -0.13 0.45 0.10 -0.55 8.25 8.12 1yisA1 ILE 463 HA -0.03 0.20 0.85 -0.75 4.18 4.45 1yisA1 ILE 463 HB -0.28 -0.08 0.10 -0.04 1.89 1.59 1yisA1 ILE 463 HG12 -0.14 0.21 0.07 -0.04 1.49 1.58 1yisA1 ILE 463 HG13 -0.07 0.01 -0.30 -0.04 1.21 0.81 1yisA1 ILE 463 HG23 -0.76 0.03 -0.02 -0.04 0.93 0.14 1yisA1 ILE 463 HD13 -0.10 -0.00 -0.09 -0.04 0.88 0.65 1yisA1 ASP 464 H -0.02 0.77 0.07 -0.55 8.40 8.67 1yisA1 ASP 464 HA 0.00 -0.03 0.39 -0.75 4.63 4.24 1yisA1 ASP 464 HB2 -0.02 0.17 0.09 -0.04 2.71 2.91 1yisA1 ASP 464 HB3 -0.01 -0.03 -0.06 -0.04 2.70 2.56 1yisA1 LYS 465 H 0.02 0.20 -0.38 -0.55 8.42 7.71 1yisA1 LYS 465 HA -0.07 0.07 0.38 -0.75 4.32 3.94 1yisA1 LYS 465 HB2 -0.21 -0.02 0.08 -0.04 1.87 1.68 1yisA1 LYS 465 HB3 -0.09 -0.02 0.05 -0.04 1.79 1.68 1yisA1 LYS 465 HG2 0.02 0.03 -0.11 -0.04 1.46 1.36 1yisA1 LYS 465 HG3 -0.77 -0.01 -0.20 -0.04 1.46 0.44 1yisA1 LYS 465 HD2 0.05 0.02 -0.00 -0.04 1.69 1.71 1yisA1 LYS 465 HD3 -0.11 -0.06 -0.01 -0.04 1.68 1.45 1yisA1 LYS 465 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.84 1yisA1 LYS 465 HE3 0.05 0.20 0.01 -0.04 2.99 3.21 1yisA1 TYR 466 H 0.19 0.61 -0.36 -0.55 8.29 8.17 1yisA1 TYR 466 HA 0.05 0.15 0.80 -0.75 4.56 4.81 1yisA1 TYR 466 HB2 0.11 0.09 0.09 -0.04 3.06 3.31 1yisA1 TYR 466 HB3 0.14 -0.06 0.05 -0.04 2.98 3.07 1yisA1 TYR 466 HD2 0.14 0.02 -0.02 -0.04 7.15 7.25 1yisA1 TYR 466 HE2 0.10 0.03 -0.01 -0.04 6.85 6.94 1yisA1 LEU 467 H 0.08 0.35 -0.11 -0.55 8.37 8.15 1yisA1 LEU 467 HA 0.08 0.07 0.75 -0.75 4.35 4.50 1yisA1 LEU 467 HB2 0.03 0.09 0.18 -0.04 1.64 1.90 1yisA1 LEU 467 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.56 1yisA1 LEU 467 HG 0.04 0.08 -0.17 -0.04 1.64 1.55 1yisA1 LEU 467 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 1yisA1 LEU 467 HD23 0.06 0.04 -0.29 -0.04 0.89 0.66 1yisA1 ASP 468 H 0.05 0.16 0.03 -0.55 8.40 8.09 1yisA1 ASP 468 HA 0.03 0.02 0.16 -0.75 4.63 4.08 1yisA1 ASP 468 HB2 0.02 0.16 -0.21 -0.04 2.71 2.64 1yisA1 ASP 468 HB3 0.01 -0.03 0.03 -0.04 2.70 2.68