============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 1 0.900 28.556 59.886 23.394 -99.200 -91.000 HIS 2 0.900 24.015 60.279 18.925 -99.200 -91.000 HIS 3 0.900 19.088 56.522 24.159 -99.200 -91.000 HIS 4 0.900 22.183 56.164 16.006 -99.200 -91.000 HIS 8 0.900 12.998 39.432 7.672 -99.200 -91.000 HIS 10 0.900 9.709 41.528 3.800 -99.200 -91.000 HIS 12 0.900 11.157 44.566 -1.518 -99.200 -91.000 PHE 13 1.000 6.989 42.477 0.462 -99.200 -91.000 HIS 14 0.900 0.359 45.944 -2.405 -99.200 -91.000 PHE 16 1.000 6.317 50.117 3.725 -99.200 -91.000 PHE 27 1.000 14.352 54.120 6.927 -99.200 -91.000 PHE 34 1.000 22.385 48.324 9.728 -99.200 -91.000 PHE 59 1.000 24.052 48.722 4.502 -99.200 -91.000 HIS 65 0.900 8.383 32.915 2.635 -99.200 -91.000 HIS 67 0.900 4.570 31.085 2.532 -99.200 -91.000 PHE 76 1.000 17.191 28.531 -5.923 -99.200 -91.000 HIS 79 0.900 18.358 35.957 -11.743 -99.200 -91.000 PHE 83 1.000 19.097 39.244 -8.159 -99.200 -91.000 PHE 99 1.000 8.288 21.664 7.123 -99.200 -91.000 PHE 100 1.000 -0.237 28.154 10.403 -99.200 -91.000 PHE 113 1.000 16.804 26.405 5.650 -99.200 -91.000 HIS 130 0.900 9.192 32.520 7.288 -99.200 -91.000 TYR 135 0.840 11.303 27.822 15.376 -99.200 -91.000 TYR 139 0.840 19.751 22.133 16.341 -99.200 -91.000 HIS 155 0.900 11.671 36.830 9.647 -99.200 -91.000 PHE 157 1.000 13.075 31.574 18.928 -99.200 -91.000 TYR 161 0.840 16.318 29.581 27.619 -99.200 -91.000 TRP 163 1.040 12.625 23.809 19.316 -99.200 -91.000 TRP6 163 1.020 14.371 22.534 18.370 -99.200 -91.000 PHE 167 1.000 17.181 27.028 15.326 -99.200 -91.000 PHE 172 1.000 21.667 30.479 12.245 -99.200 -91.000 TYR 182 0.840 1.279 41.386 18.281 -99.200 -91.000 TYR 199 0.840 23.604 34.804 23.166 -99.200 -91.000 PHE 208 1.000 4.125 40.735 5.375 -99.200 -91.000 PHE 214 1.000 1.063 53.094 15.678 -99.200 -91.000 TYR 223 0.840 4.128 52.534 13.229 -99.200 -91.000 TYR 226 0.840 5.114 52.648 19.671 -99.200 -91.000 PHE 254 1.000 21.961 41.278 9.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j6oA1 HIS -4 HA -0.07 -0.04 0.17 -0.75 4.63 3.94 1j6oA1 HIS -4 HB2 -0.37 -0.02 -0.09 -0.04 3.26 2.74 1j6oA1 HIS -4 HB3 -0.12 -0.03 0.02 -0.04 3.20 3.02 1j6oA1 HIS -4 HD2 -0.29 -0.01 0.01 -0.04 6.97 6.64 1j6oA1 HIS -4 HE1 -0.05 0.00 0.01 -0.04 7.75 7.66 1j6oA1 HIS -3 H -0.32 0.16 0.06 -0.55 8.41 7.77 1j6oA1 HIS -3 HA -0.02 0.03 0.48 -0.75 4.63 4.36 1j6oA1 HIS -3 HB2 -0.59 0.02 0.03 -0.04 3.26 2.68 1j6oA1 HIS -3 HB3 -0.36 0.00 -0.10 -0.04 3.20 2.70 1j6oA1 HIS -3 HD2 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1j6oA1 HIS -3 HE1 0.07 -0.01 -0.01 -0.04 7.75 7.75 1j6oA1 HIS -2 H 0.16 0.12 0.08 -0.55 8.41 8.23 1j6oA1 HIS -2 HA 0.02 0.13 0.59 -0.75 4.63 4.62 1j6oA1 HIS -2 HB2 0.06 -0.00 0.22 -0.04 3.26 3.51 1j6oA1 HIS -2 HB3 0.04 0.00 0.10 -0.04 3.20 3.30 1j6oA1 HIS -2 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.93 1j6oA1 HIS -2 HE1 0.02 0.06 0.01 -0.04 7.75 7.80 1j6oA1 HIS -1 H 0.11 0.33 -0.15 -0.55 8.41 8.17 1j6oA1 HIS -1 HA 0.03 0.34 0.72 -0.75 4.63 4.97 1j6oA1 HIS -1 HB2 0.06 0.04 0.02 -0.04 3.26 3.33 1j6oA1 HIS -1 HB3 0.02 -0.02 0.04 -0.04 3.20 3.20 1j6oA1 HIS -1 HD2 0.02 0.06 -0.37 -0.04 6.97 6.64 1j6oA1 HIS -1 HE1 0.06 -0.00 -0.06 -0.04 7.75 7.70 1j6oA1 VAL 1 HA -0.41 -0.05 0.34 -0.75 4.13 3.26 1j6oA1 VAL 1 HB -0.26 -0.02 0.05 -0.04 2.12 1.85 1j6oA1 VAL 1 HG13 -1.06 0.01 -0.36 -0.04 0.97 -0.48 1j6oA1 VAL 1 HG23 -0.32 -0.00 -0.09 -0.04 0.95 0.49 1j6oA1 ASP 2 H -0.38 0.41 0.24 -0.55 8.40 8.11 1j6oA1 ASP 2 HA -0.14 0.13 0.69 -0.75 4.63 4.56 1j6oA1 ASP 2 HB2 -0.23 0.08 0.07 -0.04 2.71 2.58 1j6oA1 ASP 2 HB3 -0.27 -0.01 0.22 -0.04 2.70 2.60 1j6oA1 THR 3 H -0.08 0.71 0.21 -0.55 8.28 8.58 1j6oA1 THR 3 HA -0.27 0.12 0.57 -0.75 4.39 4.07 1j6oA1 THR 3 HB 0.06 0.01 0.08 -0.04 4.32 4.43 1j6oA1 THR 3 HG23 0.06 0.05 -0.07 -0.04 1.22 1.21 1j6oA1 HIS 4 H -0.06 -0.07 -0.38 -0.55 8.41 7.35 1j6oA1 HIS 4 HA -0.21 0.31 0.67 -0.75 4.63 4.65 1j6oA1 HIS 4 HB2 -0.03 0.09 -0.36 -0.04 3.26 2.92 1j6oA1 HIS 4 HB3 -0.04 -0.25 0.12 -0.04 3.20 3.00 1j6oA1 HIS 4 HD2 -0.21 -0.09 -0.19 -0.04 6.97 6.43 1j6oA1 HIS 4 HE1 -0.40 -0.01 -0.19 -0.04 7.75 7.11 1j6oA1 ALA 5 H -0.35 0.71 0.31 -0.55 8.40 8.52 1j6oA1 ALA 5 HA -0.26 0.08 0.95 -0.75 4.34 4.35 1j6oA1 ALA 5 HB3 -0.21 0.01 -0.05 -0.04 1.41 1.12 1j6oA1 HIS 6 H -0.27 0.36 -0.01 -0.55 8.41 7.95 1j6oA1 HIS 6 HA -0.29 0.18 0.78 -0.75 4.63 4.54 1j6oA1 HIS 6 HB2 -1.09 0.15 0.34 -0.04 3.26 2.63 1j6oA1 HIS 6 HB3 -2.62 -0.12 0.17 -0.04 3.20 0.59 1j6oA1 HIS 6 HD2 -0.18 0.19 -0.37 -0.04 6.97 6.56 1j6oA1 HIS 6 HE1 0.06 -0.03 -0.19 -0.04 7.75 7.55 1j6oA1 LEU 7 H -0.15 0.21 -0.13 -0.55 8.37 7.76 1j6oA1 LEU 7 HA -0.74 0.09 0.33 -0.75 4.35 3.29 1j6oA1 LEU 7 HB2 -0.14 0.06 -0.02 -0.04 1.64 1.50 1j6oA1 LEU 7 HB3 -0.32 0.06 0.02 -0.04 1.64 1.36 1j6oA1 LEU 7 HG -0.31 -0.15 -0.05 -0.04 1.64 1.09 1j6oA1 LEU 7 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 1j6oA1 LEU 7 HD23 -0.85 0.01 -0.04 -0.04 0.89 -0.03 1j6oA1 HIS 8 H 0.22 0.03 -0.44 -0.55 8.41 7.67 1j6oA1 HIS 8 HA 0.06 0.19 0.50 -0.75 4.63 4.63 1j6oA1 HIS 8 HB2 0.08 0.00 -0.05 -0.04 3.26 3.26 1j6oA1 HIS 8 HB3 0.01 0.07 -0.12 -0.04 3.20 3.12 1j6oA1 HIS 8 HD2 0.17 -0.06 -0.10 -0.04 6.97 6.95 1j6oA1 HIS 8 HE1 0.01 0.34 -0.01 -0.04 7.75 8.05 1j6oA1 PHE 9 H -0.01 0.41 -0.34 -0.55 8.34 7.85 1j6oA1 PHE 9 HA -0.16 0.04 0.45 -0.75 4.62 4.20 1j6oA1 PHE 9 HB2 -0.07 0.20 0.14 -0.04 3.15 3.38 1j6oA1 PHE 9 HB3 -0.23 -0.15 0.10 -0.04 3.06 2.74 1j6oA1 PHE 9 HD2 -0.54 -0.05 -0.08 -0.04 7.28 6.58 1j6oA1 PHE 9 HE2 -0.11 -0.03 -0.02 -0.04 7.38 7.19 1j6oA1 PHE 9 HZ -0.29 -0.03 -0.03 -0.04 7.32 6.93 1j6oA1 HIS 10 H 0.05 0.14 0.16 -0.55 8.41 8.21 1j6oA1 HIS 10 HA 0.04 0.15 0.42 -0.75 4.63 4.49 1j6oA1 HIS 10 HB2 -0.01 0.04 0.13 -0.04 3.26 3.38 1j6oA1 HIS 10 HB3 -0.03 0.03 0.15 -0.04 3.20 3.31 1j6oA1 HIS 10 HD2 -0.11 -0.01 0.05 -0.04 6.97 6.85 1j6oA1 HIS 10 HE1 -0.03 0.03 -0.06 -0.04 7.75 7.65 1j6oA1 GLN 11 H -0.39 0.07 -0.34 -0.55 8.47 7.27 1j6oA1 GLN 11 HA -0.22 0.10 0.43 -0.75 4.36 3.91 1j6oA1 GLN 11 HB2 -0.43 0.01 0.02 -0.04 2.15 1.72 1j6oA1 GLN 11 HB3 -0.46 0.05 0.09 -0.04 2.02 1.65 1j6oA1 GLN 11 HG2 -0.23 0.05 0.02 -0.04 2.40 2.20 1j6oA1 GLN 11 HG3 -0.32 0.03 0.02 -0.04 2.39 2.08 1j6oA1 GLN 11 HE21 -0.18 -0.02 -0.00 -0.04 6.97 6.73 1j6oA1 GLN 11 HE22 -0.13 0.05 -0.02 -0.04 7.69 7.56 1j6oA1 PHE 12 H 0.05 0.47 -0.52 -0.55 8.34 7.79 1j6oA1 PHE 12 HA -0.03 0.15 0.82 -0.75 4.62 4.81 1j6oA1 PHE 12 HB2 -0.02 0.34 0.03 -0.04 3.15 3.46 1j6oA1 PHE 12 HB3 -0.03 -0.13 0.16 -0.04 3.06 3.01 1j6oA1 PHE 12 HD2 -0.07 0.00 -0.06 -0.04 7.28 7.11 1j6oA1 PHE 12 HE2 -0.13 -0.01 -0.19 -0.04 7.38 7.01 1j6oA1 PHE 12 HZ -0.10 0.18 0.03 -0.04 7.32 7.39 1j6oA1 ASP 13 H 0.06 0.51 -0.21 -0.55 8.40 8.22 1j6oA1 ASP 13 HA 0.08 0.08 0.39 -0.75 4.63 4.43 1j6oA1 ASP 13 HB2 0.07 0.07 0.14 -0.04 2.71 2.95 1j6oA1 ASP 13 HB3 0.05 -0.01 0.00 -0.04 2.70 2.70 1j6oA1 ASP 14 H 0.03 0.13 -0.26 -0.55 8.40 7.75 1j6oA1 ASP 14 HA 0.02 0.22 0.71 -0.75 4.63 4.83 1j6oA1 ASP 14 HB2 0.01 0.01 -0.00 -0.04 2.71 2.69 1j6oA1 ASP 14 HB3 0.01 0.02 0.08 -0.04 2.70 2.77 1j6oA1 ASP 15 H 0.06 0.18 -0.23 -0.55 8.40 7.86 1j6oA1 ASP 15 HA 0.01 0.18 0.78 -0.75 4.63 4.85 1j6oA1 ASP 15 HB2 0.01 -0.05 0.15 -0.04 2.71 2.78 1j6oA1 ASP 15 HB3 0.01 0.09 -0.23 -0.04 2.70 2.53 1j6oA1 ARG 16 H 0.06 0.43 0.05 -0.55 8.46 8.44 1j6oA1 ARG 16 HA -0.00 0.01 0.42 -0.75 4.34 4.02 1j6oA1 ARG 16 HB2 0.09 0.31 0.15 -0.04 1.90 2.41 1j6oA1 ARG 16 HB3 0.01 -0.05 0.10 -0.04 1.80 1.82 1j6oA1 ARG 16 HG2 -0.07 -0.03 -0.21 -0.04 1.67 1.31 1j6oA1 ARG 16 HG3 -0.10 -0.02 0.00 -0.04 1.67 1.51 1j6oA1 ARG 16 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.12 1j6oA1 ARG 16 HD3 -0.01 -0.04 -0.11 -0.04 3.22 3.02 1j6oA1 ASN 17 H -0.03 0.15 -0.18 -0.55 8.53 7.93 1j6oA1 ASN 17 HA -0.11 0.11 0.40 -0.75 4.76 4.41 1j6oA1 ASN 17 HB2 -0.04 -0.02 0.03 -0.04 2.88 2.80 1j6oA1 ASN 17 HB3 -0.06 0.05 -0.02 -0.04 2.79 2.72 1j6oA1 ASN 17 HD21 -0.02 0.03 0.00 -0.04 7.03 7.00 1j6oA1 ASN 17 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.68 1j6oA1 ALA 18 H -0.05 0.12 -0.27 -0.55 8.40 7.66 1j6oA1 ALA 18 HA -0.08 0.07 0.39 -0.75 4.34 3.96 1j6oA1 ALA 18 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 1j6oA1 VAL 19 H -0.09 0.51 -0.12 -0.55 8.24 7.99 1j6oA1 VAL 19 HA -0.10 0.03 0.37 -0.75 4.13 3.68 1j6oA1 VAL 19 HB -0.13 0.09 0.15 -0.04 2.12 2.19 1j6oA1 VAL 19 HG13 -0.10 -0.03 -0.10 -0.04 0.97 0.70 1j6oA1 VAL 19 HG23 0.08 0.02 -0.03 -0.04 0.95 0.98 1j6oA1 ILE 20 H -0.34 0.61 -0.11 -0.55 8.25 7.86 1j6oA1 ILE 20 HA -1.95 0.02 0.40 -0.75 4.18 1.89 1j6oA1 ILE 20 HB -0.31 0.09 0.15 -0.04 1.89 1.78 1j6oA1 ILE 20 HG12 -0.37 -0.05 -0.05 -0.04 1.49 0.98 1j6oA1 ILE 20 HG13 -0.38 -0.04 0.02 -0.04 1.21 0.77 1j6oA1 ILE 20 HG23 -0.32 0.00 -0.13 -0.04 0.93 0.43 1j6oA1 ILE 20 HD13 -0.16 -0.01 -0.11 -0.04 0.88 0.56 1j6oA1 SER 21 H -0.25 0.69 -0.02 -0.55 8.46 8.32 1j6oA1 SER 21 HA -0.17 0.03 0.44 -0.75 4.49 4.04 1j6oA1 SER 21 HB2 -0.08 -0.06 0.13 -0.04 3.95 3.90 1j6oA1 SER 21 HB3 -0.12 0.02 0.14 -0.04 3.93 3.93 1j6oA1 SER 22 H -0.23 0.35 -0.70 -0.55 8.46 7.33 1j6oA1 SER 22 HA -0.03 0.13 0.89 -0.75 4.49 4.73 1j6oA1 SER 22 HB2 -0.01 -0.10 0.12 -0.04 3.95 3.92 1j6oA1 SER 22 HB3 -0.04 0.01 0.02 -0.04 3.93 3.87 1j6oA1 PHE 23 H -0.12 0.54 -0.30 -0.55 8.34 7.92 1j6oA1 PHE 23 HA -0.07 -0.02 0.34 -0.75 4.62 4.11 1j6oA1 PHE 23 HB2 -0.06 0.04 0.13 -0.04 3.15 3.22 1j6oA1 PHE 23 HB3 -0.07 0.20 -0.03 -0.04 3.06 3.12 1j6oA1 PHE 23 HD2 -0.08 -0.02 -0.06 -0.04 7.28 7.08 1j6oA1 PHE 23 HE2 -0.13 -0.08 -0.11 -0.04 7.38 7.02 1j6oA1 PHE 23 HZ -0.19 -0.11 -0.11 -0.04 7.32 6.88 1j6oA1 GLU 24 H 0.08 0.18 -0.17 -0.55 8.60 8.14 1j6oA1 GLU 24 HA -0.02 0.12 0.32 -0.75 4.29 3.94 1j6oA1 GLU 24 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1j6oA1 GLU 24 HB3 0.00 -0.02 0.07 -0.04 1.99 2.00 1j6oA1 GLU 24 HG2 -0.02 -0.01 -0.14 -0.04 2.34 2.13 1j6oA1 GLU 24 HG3 -0.03 0.02 0.00 -0.04 2.34 2.29 1j6oA1 GLU 25 H 0.01 0.13 -0.20 -0.55 8.60 7.99 1j6oA1 GLU 25 HA -0.00 0.03 0.34 -0.75 4.29 3.90 1j6oA1 GLU 25 HB2 0.01 0.09 0.01 -0.04 2.09 2.16 1j6oA1 GLU 25 HB3 0.01 -0.03 0.09 -0.04 1.99 2.01 1j6oA1 GLU 25 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.33 1j6oA1 GLU 25 HG3 -0.00 -0.05 0.10 -0.04 2.34 2.35 1j6oA1 ASN 26 H 0.04 0.37 -0.53 -0.55 8.53 7.86 1j6oA1 ASN 26 HA 0.01 0.16 0.87 -0.75 4.76 5.05 1j6oA1 ASN 26 HB2 0.06 0.10 0.08 -0.04 2.88 3.07 1j6oA1 ASN 26 HB3 0.01 -0.10 0.16 -0.04 2.79 2.82 1j6oA1 ASN 26 HD21 0.02 -0.07 -0.05 -0.04 7.03 6.89 1j6oA1 ASN 26 HD22 0.05 0.10 -0.09 -0.04 7.74 7.77 1j6oA1 ASN 27 H -0.02 0.56 -0.31 -0.55 8.53 8.21 1j6oA1 ASN 27 HA -0.07 0.03 0.27 -0.75 4.76 4.24 1j6oA1 ASN 27 HB2 0.02 0.12 0.07 -0.04 2.88 3.05 1j6oA1 ASN 27 HB3 0.10 0.08 0.29 -0.04 2.79 3.22 1j6oA1 ASN 27 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 1j6oA1 ASN 27 HD22 0.05 -0.01 -0.00 -0.04 7.74 7.75 1j6oA1 ILE 28 H -0.08 0.58 -0.19 -0.55 8.25 8.01 1j6oA1 ILE 28 HA -0.19 0.14 0.75 -0.75 4.18 4.13 1j6oA1 ILE 28 HB -0.30 -0.05 0.06 -0.04 1.89 1.56 1j6oA1 ILE 28 HG12 -0.11 0.13 -0.24 -0.04 1.49 1.23 1j6oA1 ILE 28 HG13 -0.30 -0.17 -0.18 -0.04 1.21 0.52 1j6oA1 ILE 28 HG23 -0.64 -0.03 -0.20 -0.04 0.93 0.02 1j6oA1 ILE 28 HD13 -0.17 0.03 -0.16 -0.04 0.88 0.54 1j6oA1 GLU 29 H -0.17 0.21 0.12 -0.55 8.60 8.21 1j6oA1 GLU 29 HA -0.14 0.05 0.40 -0.75 4.29 3.84 1j6oA1 GLU 29 HB2 -0.09 -0.03 0.03 -0.04 2.09 1.96 1j6oA1 GLU 29 HB3 0.01 0.02 0.05 -0.04 1.99 2.04 1j6oA1 GLU 29 HG2 0.34 0.05 -0.23 -0.04 2.34 2.46 1j6oA1 GLU 29 HG3 0.08 -0.03 -0.01 -0.04 2.34 2.34 1j6oA1 PHE 30 H -0.24 0.20 0.07 -0.55 8.34 7.83 1j6oA1 PHE 30 HA -0.03 0.17 0.38 -0.75 4.62 4.39 1j6oA1 PHE 30 HB2 0.30 0.12 0.10 -0.04 3.15 3.63 1j6oA1 PHE 30 HB3 0.16 0.12 -0.02 -0.04 3.06 3.28 1j6oA1 PHE 30 HD2 0.09 0.02 -0.34 -0.04 7.28 7.01 1j6oA1 PHE 30 HE2 -0.09 0.00 -0.22 -0.04 7.38 7.03 1j6oA1 PHE 30 HZ 0.04 0.08 -0.42 -0.04 7.32 6.98 1j6oA1 VAL 31 H 0.21 0.76 0.41 -0.55 8.24 9.06 1j6oA1 VAL 31 HA -0.29 0.22 0.91 -0.75 4.13 4.23 1j6oA1 VAL 31 HB -0.23 -0.07 0.08 -0.04 2.12 1.86 1j6oA1 VAL 31 HG13 -0.58 -0.01 -0.19 -0.04 0.97 0.14 1j6oA1 VAL 31 HG23 -0.04 -0.01 -0.21 -0.04 0.95 0.66 1j6oA1 VAL 32 H -0.19 0.53 0.21 -0.55 8.24 8.24 1j6oA1 VAL 32 HA -0.00 0.23 0.77 -0.75 4.13 4.38 1j6oA1 VAL 32 HB -0.37 -0.04 -0.02 -0.04 2.12 1.65 1j6oA1 VAL 32 HG13 -0.30 -0.00 -0.36 -0.04 0.97 0.26 1j6oA1 VAL 32 HG23 -0.69 0.03 -0.18 -0.04 0.95 0.06 1j6oA1 ASN 33 H -0.07 0.94 0.25 -0.55 8.53 9.11 1j6oA1 ASN 33 HA -0.20 -0.00 0.74 -0.75 4.76 4.54 1j6oA1 ASN 33 HB2 -0.09 0.04 0.03 -0.04 2.88 2.82 1j6oA1 ASN 33 HB3 -0.12 0.07 0.09 -0.04 2.79 2.80 1j6oA1 ASN 33 HD21 0.35 -0.27 -0.09 -0.04 7.03 6.98 1j6oA1 ASN 33 HD22 -0.21 0.08 -0.12 -0.04 7.74 7.45 1j6oA1 VAL 34 H -0.32 0.64 0.36 -0.55 8.24 8.37 1j6oA1 VAL 34 HA -0.10 0.26 1.00 -0.75 4.13 4.53 1j6oA1 VAL 34 HB -0.48 -0.07 0.00 -0.04 2.12 1.53 1j6oA1 VAL 34 HG13 -0.09 0.06 -0.29 -0.04 0.97 0.61 1j6oA1 VAL 34 HG23 -0.67 0.01 -0.14 -0.04 0.95 0.12 1j6oA1 GLY 35 H 0.02 0.68 0.38 -0.55 8.43 8.96 1j6oA1 GLY 35 HA2 0.22 0.05 0.48 -0.51 4.01 4.24 1j6oA1 GLY 35 HA3 0.07 -0.01 0.38 -0.51 4.01 3.94 1j6oA1 VAL 36 H 0.24 -0.02 0.14 -0.55 8.24 8.05 1j6oA1 VAL 36 HA 0.18 0.30 0.97 -0.75 4.13 4.83 1j6oA1 VAL 36 HB 0.07 -0.10 0.15 -0.04 2.12 2.21 1j6oA1 VAL 36 HG13 0.25 0.04 -0.19 -0.04 0.97 1.03 1j6oA1 VAL 36 HG23 0.13 -0.00 -0.03 -0.04 0.95 1.00 1j6oA1 ASN 37 H 0.13 0.14 0.27 -0.55 8.53 8.52 1j6oA1 ASN 37 HA 0.07 0.16 0.54 -0.75 4.76 4.78 1j6oA1 ASN 37 HB2 0.03 -0.01 0.22 -0.04 2.88 3.08 1j6oA1 ASN 37 HB3 0.04 0.21 0.10 -0.04 2.79 3.10 1j6oA1 ASN 37 HD21 0.01 0.04 -0.05 -0.04 7.03 7.00 1j6oA1 ASN 37 HD22 0.01 0.11 -0.10 -0.04 7.74 7.72 1j6oA1 LEU 38 H 0.04 0.22 0.14 -0.55 8.37 8.23 1j6oA1 LEU 38 HA 0.17 0.16 0.48 -0.75 4.35 4.41 1j6oA1 LEU 38 HB2 -0.02 -0.01 0.18 -0.04 1.64 1.76 1j6oA1 LEU 38 HB3 -0.13 0.07 -0.04 -0.04 1.64 1.51 1j6oA1 LEU 38 HG -0.57 0.06 -0.01 -0.04 1.64 1.08 1j6oA1 LEU 38 HD13 0.12 0.03 -0.05 -0.04 0.93 0.98 1j6oA1 LEU 38 HD23 0.02 0.01 0.04 -0.04 0.89 0.91 1j6oA1 GLU 39 H 0.05 0.12 -0.02 -0.55 8.60 8.20 1j6oA1 GLU 39 HA 0.08 0.17 0.46 -0.75 4.29 4.24 1j6oA1 GLU 39 HB2 0.04 -0.07 0.06 -0.04 2.09 2.09 1j6oA1 GLU 39 HB3 0.05 0.08 -0.01 -0.04 1.99 2.06 1j6oA1 GLU 39 HG2 0.03 0.07 0.03 -0.04 2.34 2.42 1j6oA1 GLU 39 HG3 0.05 0.07 0.03 -0.04 2.34 2.46 1j6oA1 ASP 40 H 0.08 0.02 -0.22 -0.55 8.40 7.73 1j6oA1 ASP 40 HA 0.15 0.15 0.53 -0.75 4.63 4.71 1j6oA1 ASP 40 HB2 0.11 0.06 0.07 -0.04 2.71 2.91 1j6oA1 ASP 40 HB3 0.16 -0.19 0.16 -0.04 2.70 2.78 1j6oA1 SER 41 H 0.08 0.57 -0.11 -0.55 8.46 8.45 1j6oA1 SER 41 HA -0.07 0.04 0.55 -0.75 4.49 4.25 1j6oA1 SER 41 HB2 0.19 0.13 0.21 -0.04 3.95 4.43 1j6oA1 SER 41 HB3 -0.02 0.05 0.09 -0.04 3.93 4.02 1j6oA1 LYS 42 H -0.09 0.35 -0.26 -0.55 8.42 7.87 1j6oA1 LYS 42 HA -0.67 0.08 0.43 -0.75 4.32 3.41 1j6oA1 LYS 42 HB2 0.07 0.08 0.17 -0.04 1.87 2.14 1j6oA1 LYS 42 HB3 -0.01 0.08 0.12 -0.04 1.79 1.94 1j6oA1 LYS 42 HG2 0.03 0.02 0.05 -0.04 1.46 1.52 1j6oA1 LYS 42 HG3 0.13 -0.02 0.01 -0.04 1.46 1.54 1j6oA1 LYS 42 HD2 -0.02 -0.00 -0.19 -0.04 1.69 1.44 1j6oA1 LYS 42 HD3 -0.10 -0.05 0.04 -0.04 1.68 1.52 1j6oA1 LYS 42 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 1j6oA1 LYS 42 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 1j6oA1 LYS 43 H -0.05 0.31 -0.20 -0.55 8.42 7.92 1j6oA1 LYS 43 HA -0.04 0.05 0.39 -0.75 4.32 3.98 1j6oA1 LYS 43 HB2 0.14 0.05 0.13 -0.04 1.87 2.16 1j6oA1 LYS 43 HB3 0.13 0.00 -0.00 -0.04 1.79 1.87 1j6oA1 LYS 43 HG2 0.05 0.00 0.02 -0.04 1.46 1.50 1j6oA1 LYS 43 HG3 0.05 0.12 0.08 -0.04 1.46 1.67 1j6oA1 LYS 43 HD2 0.08 -0.05 -0.05 -0.04 1.69 1.62 1j6oA1 LYS 43 HD3 0.18 -0.04 -0.01 -0.04 1.68 1.77 1j6oA1 LYS 43 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.00 1j6oA1 LYS 43 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.97 1j6oA1 SER 44 H -0.33 0.47 -0.21 -0.55 8.46 7.85 1j6oA1 SER 44 HA -0.54 -0.06 0.35 -0.75 4.49 3.48 1j6oA1 SER 44 HB2 -0.85 -0.07 -0.06 -0.04 3.95 2.94 1j6oA1 SER 44 HB3 -0.31 0.14 0.14 -0.04 3.93 3.87 1j6oA1 LEU 45 H -0.27 0.60 -0.13 -0.55 8.37 8.02 1j6oA1 LEU 45 HA -0.15 0.05 0.32 -0.75 4.35 3.82 1j6oA1 LEU 45 HB2 -0.28 0.02 0.07 -0.04 1.64 1.40 1j6oA1 LEU 45 HB3 -0.30 0.06 0.15 -0.04 1.64 1.51 1j6oA1 LEU 45 HG -0.10 -0.02 -0.21 -0.04 1.64 1.27 1j6oA1 LEU 45 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1j6oA1 LEU 45 HD23 -0.12 -0.00 0.02 -0.04 0.89 0.74 1j6oA1 ASP 46 H -0.14 0.54 -0.17 -0.55 8.40 8.07 1j6oA1 ASP 46 HA -0.07 0.03 0.39 -0.75 4.63 4.23 1j6oA1 ASP 46 HB2 -0.06 0.05 0.15 -0.04 2.71 2.81 1j6oA1 ASP 46 HB3 -0.04 -0.04 -0.01 -0.04 2.70 2.57 1j6oA1 LEU 47 H -0.10 0.46 -0.31 -0.55 8.37 7.87 1j6oA1 LEU 47 HA -0.05 0.03 0.39 -0.75 4.35 3.96 1j6oA1 LEU 47 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.63 1j6oA1 LEU 47 HB3 -0.08 0.09 0.10 -0.04 1.64 1.71 1j6oA1 LEU 47 HG -0.07 0.02 -0.28 -0.04 1.64 1.28 1j6oA1 LEU 47 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.79 1j6oA1 LEU 47 HD23 0.00 -0.03 -0.23 -0.04 0.89 0.59 1j6oA1 SER 48 H -0.11 0.58 -0.14 -0.55 8.46 8.23 1j6oA1 SER 48 HA -0.12 -0.07 0.31 -0.75 4.49 3.86 1j6oA1 SER 48 HB2 -0.15 0.14 -0.28 -0.04 3.95 3.62 1j6oA1 SER 48 HB3 -0.11 -0.03 -0.14 -0.04 3.93 3.60 1j6oA1 LYS 49 H -0.09 0.38 -0.43 -0.55 8.42 7.73 1j6oA1 LYS 49 HA -0.09 0.08 0.44 -0.75 4.32 3.99 1j6oA1 LYS 49 HB2 -0.06 0.13 0.11 -0.04 1.87 2.01 1j6oA1 LYS 49 HB3 -0.05 -0.08 0.10 -0.04 1.79 1.72 1j6oA1 LYS 49 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.34 1j6oA1 LYS 49 HG3 -0.07 0.06 -0.01 -0.04 1.46 1.40 1j6oA1 LYS 49 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.52 1j6oA1 LYS 49 HD3 -0.05 0.01 -0.11 -0.04 1.68 1.49 1j6oA1 LYS 49 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.87 1j6oA1 LYS 49 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1j6oA1 THR 50 H -0.08 0.52 -0.54 -0.55 8.28 7.63 1j6oA1 THR 50 HA -0.06 0.12 0.71 -0.75 4.39 4.41 1j6oA1 THR 50 HB -0.06 -0.12 0.14 -0.04 4.32 4.24 1j6oA1 THR 50 HG23 -0.05 0.03 0.01 -0.04 1.22 1.17 1j6oA1 SER 51 H -0.11 0.59 -0.12 -0.55 8.46 8.27 1j6oA1 SER 51 HA -0.08 0.12 0.89 -0.75 4.49 4.67 1j6oA1 SER 51 HB2 -0.10 0.05 -0.11 -0.04 3.95 3.75 1j6oA1 SER 51 HB3 -0.09 0.05 0.02 -0.04 3.93 3.88 1j6oA1 ASP 52 H -0.07 0.13 0.14 -0.55 8.40 8.07 1j6oA1 ASP 52 HA -0.15 0.18 0.42 -0.75 4.63 4.33 1j6oA1 ASP 52 HB2 -0.03 -0.05 0.09 -0.04 2.71 2.69 1j6oA1 ASP 52 HB3 -0.03 0.05 0.09 -0.04 2.70 2.77 1j6oA1 ARG 53 H -0.04 -0.06 -0.34 -0.55 8.46 7.48 1j6oA1 ARG 53 HA 0.07 0.30 0.86 -0.75 4.34 4.81 1j6oA1 ARG 53 HB2 0.21 -0.08 0.00 -0.04 1.90 1.99 1j6oA1 ARG 53 HB3 0.17 -0.04 0.05 -0.04 1.80 1.95 1j6oA1 ARG 53 HG2 0.10 0.21 0.00 -0.04 1.67 1.94 1j6oA1 ARG 53 HG3 0.06 -0.15 -0.07 -0.04 1.67 1.46 1j6oA1 ARG 53 HD2 0.16 -0.11 -0.02 -0.04 3.22 3.22 1j6oA1 ARG 53 HD3 0.11 0.19 -0.08 -0.04 3.22 3.40 1j6oA1 ILE 54 H -0.23 0.46 -0.25 -0.55 8.25 7.69 1j6oA1 ILE 54 HA 0.00 0.15 1.12 -0.75 4.18 4.71 1j6oA1 ILE 54 HB -0.13 0.15 0.18 -0.04 1.89 2.05 1j6oA1 ILE 54 HG12 0.14 -0.03 -0.14 -0.04 1.49 1.41 1j6oA1 ILE 54 HG13 0.08 -0.13 -0.29 -0.04 1.21 0.83 1j6oA1 ILE 54 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.67 1j6oA1 ILE 54 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 1j6oA1 PHE 55 H 0.13 0.52 0.41 -0.55 8.34 8.84 1j6oA1 PHE 55 HA -0.04 0.23 0.88 -0.75 4.62 4.94 1j6oA1 PHE 55 HB2 -0.03 -0.09 0.04 -0.04 3.15 3.03 1j6oA1 PHE 55 HB3 -0.04 0.13 0.14 -0.04 3.06 3.24 1j6oA1 PHE 55 HD2 -0.01 0.05 -0.07 -0.04 7.28 7.21 1j6oA1 PHE 55 HE2 -0.18 -0.03 -0.07 -0.04 7.38 7.06 1j6oA1 PHE 55 HZ -0.16 -0.03 -0.02 -0.04 7.32 7.06 1j6oA1 CYS 56 H 0.11 0.89 0.39 -0.55 8.50 9.34 1j6oA1 CYS 56 HA -0.04 0.26 1.11 -0.75 4.58 5.15 1j6oA1 CYS 56 HB2 -0.07 -0.02 -0.23 -0.04 2.97 2.60 1j6oA1 CYS 56 HB3 -0.01 0.05 -0.16 -0.04 2.97 2.81 1j6oA1 SER 57 H -0.05 0.55 0.33 -0.55 8.46 8.74 1j6oA1 SER 57 HA 0.07 0.31 0.83 -0.75 4.49 4.94 1j6oA1 SER 57 HB2 -0.01 0.02 -0.27 -0.04 3.95 3.64 1j6oA1 SER 57 HB3 -0.04 -0.19 -0.11 -0.04 3.93 3.56 1j6oA1 VAL 58 H 0.10 0.52 0.30 -0.55 8.24 8.61 1j6oA1 VAL 58 HA 0.08 0.02 1.09 -0.75 4.13 4.56 1j6oA1 VAL 58 HB 0.30 -0.11 0.04 -0.04 2.12 2.31 1j6oA1 VAL 58 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1j6oA1 VAL 58 HG23 0.20 0.05 0.04 -0.04 0.95 1.20 1j6oA1 GLY 59 H 0.15 0.16 0.05 -0.55 8.43 8.24 1j6oA1 GLY 59 HA2 0.20 0.07 0.21 -0.51 4.01 3.98 1j6oA1 GLY 59 HA3 0.16 0.06 0.12 -0.51 4.01 3.84 1j6oA1 VAL 60 H 0.18 0.29 0.01 -0.55 8.24 8.17 1j6oA1 VAL 60 HA 0.10 0.08 0.54 -0.75 4.13 4.10 1j6oA1 VAL 60 HB 0.01 0.04 0.03 -0.04 2.12 2.15 1j6oA1 VAL 60 HG13 -0.09 0.03 -0.19 -0.04 0.97 0.68 1j6oA1 VAL 60 HG23 0.05 -0.06 -0.23 -0.04 0.95 0.67 1j6oA1 HIS 61 H 0.16 0.60 0.15 -0.55 8.41 8.77 1j6oA1 HIS 61 HA -0.06 0.13 0.21 -0.75 4.63 4.15 1j6oA1 HIS 61 HB2 -0.03 0.07 0.16 -0.04 3.26 3.42 1j6oA1 HIS 61 HB3 -0.05 -0.08 0.14 -0.04 3.20 3.16 1j6oA1 HIS 61 HD2 -0.18 0.07 -0.07 -0.04 6.97 6.75 1j6oA1 HIS 61 HE1 -1.71 -0.02 -0.05 -0.04 7.75 5.92 1j6oA1 PRO 62 HA 0.01 0.16 0.42 -0.51 4.44 4.53 1j6oA1 PRO 62 HB2 0.03 -0.08 -0.01 -0.04 2.28 2.19 1j6oA1 PRO 62 HB3 -0.11 0.39 0.05 -0.04 2.02 2.31 1j6oA1 PRO 62 HG2 -0.44 -0.05 -0.10 -0.04 2.03 1.41 1j6oA1 PRO 62 HG3 -0.25 0.03 -0.45 -0.04 2.03 1.32 1j6oA1 PRO 62 HD2 -1.35 0.09 -0.00 -0.04 3.68 2.38 1j6oA1 PRO 62 HD3 -0.36 0.12 -0.08 -0.04 3.65 3.29 1j6oA1 HIS 63 H 0.63 0.12 -0.31 -0.55 8.41 8.30 1j6oA1 HIS 63 HA 0.08 -0.03 0.35 -0.75 4.63 4.27 1j6oA1 HIS 63 HB2 -0.08 0.01 0.01 -0.04 3.26 3.16 1j6oA1 HIS 63 HB3 -0.03 0.08 -0.02 -0.04 3.20 3.19 1j6oA1 HIS 63 HD2 0.14 -0.06 -0.05 -0.04 6.97 6.95 1j6oA1 HIS 63 HE1 0.03 0.06 -0.03 -0.04 7.75 7.77 1j6oA1 ASP 64 H 0.15 0.23 -0.37 -0.55 8.40 7.87 1j6oA1 ASP 64 HA 0.03 0.14 0.54 -0.75 4.63 4.59 1j6oA1 ASP 64 HB2 0.03 0.12 0.08 -0.04 2.71 2.90 1j6oA1 ASP 64 HB3 0.00 -0.07 0.15 -0.04 2.70 2.75 1j6oA1 ALA 65 H 0.05 0.48 -0.53 -0.55 8.40 7.86 1j6oA1 ALA 65 HA -0.09 0.06 0.34 -0.75 4.34 3.89 1j6oA1 ALA 65 HB3 0.02 0.02 -0.02 -0.04 1.41 1.39 1j6oA1 LYS 66 H 0.00 0.19 -0.18 -0.55 8.42 7.88 1j6oA1 LYS 66 HA -0.01 0.11 0.54 -0.75 4.32 4.20 1j6oA1 LYS 66 HB2 -0.00 0.02 0.15 -0.04 1.87 1.99 1j6oA1 LYS 66 HB3 0.00 -0.07 0.14 -0.04 1.79 1.82 1j6oA1 LYS 66 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.40 1j6oA1 LYS 66 HG3 -0.01 0.02 -0.24 -0.04 1.46 1.19 1j6oA1 LYS 66 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.64 1j6oA1 LYS 66 HD3 -0.00 -0.03 0.14 -0.04 1.68 1.75 1j6oA1 LYS 66 HE2 -0.02 0.05 0.09 -0.04 2.99 3.07 1j6oA1 LYS 66 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 1j6oA1 GLU 67 H -0.04 0.27 -0.54 -0.55 8.60 7.75 1j6oA1 GLU 67 HA -0.02 0.18 0.75 -0.75 4.29 4.45 1j6oA1 GLU 67 HB2 -0.03 0.08 0.05 -0.04 2.09 2.15 1j6oA1 GLU 67 HB3 -0.02 -0.06 0.12 -0.04 1.99 1.99 1j6oA1 GLU 67 HG2 -0.01 -0.06 -0.07 -0.04 2.34 2.16 1j6oA1 GLU 67 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 1j6oA1 VAL 68 H -0.13 0.26 -0.17 -0.55 8.24 7.65 1j6oA1 VAL 68 HA -0.12 -0.00 0.47 -0.75 4.13 3.73 1j6oA1 VAL 68 HB -0.65 -0.01 0.05 -0.04 2.12 1.47 1j6oA1 VAL 68 HG13 -0.69 -0.01 0.04 -0.04 0.97 0.26 1j6oA1 VAL 68 HG23 -0.23 0.06 0.01 -0.04 0.95 0.74 1j6oA1 PRO 69 HA 0.05 0.14 0.50 -0.51 4.44 4.63 1j6oA1 PRO 69 HB2 0.12 -0.15 -0.04 -0.04 2.28 2.18 1j6oA1 PRO 69 HB3 0.07 0.07 0.12 -0.04 2.02 2.24 1j6oA1 PRO 69 HG2 0.08 0.00 0.07 -0.04 2.03 2.14 1j6oA1 PRO 69 HG3 0.04 0.15 0.11 -0.04 2.03 2.29 1j6oA1 PRO 69 HD2 0.13 -0.02 0.22 -0.04 3.68 3.97 1j6oA1 PRO 69 HD3 -0.00 0.16 0.29 -0.04 3.65 4.06 1j6oA1 GLU 70 H 0.07 0.17 0.16 -0.55 8.60 8.45 1j6oA1 GLU 70 HA 0.12 0.15 0.38 -0.75 4.29 4.19 1j6oA1 ASP 71 H 0.09 0.07 -0.27 -0.55 8.40 7.74 1j6oA1 ASP 71 HA 0.02 0.24 0.82 -0.75 4.63 4.96 1j6oA1 PHE 72 H 0.31 0.56 -0.44 -0.55 8.34 8.22 1j6oA1 PHE 72 HA 0.03 0.01 0.35 -0.75 4.62 4.26 1j6oA1 PHE 72 HB2 0.01 -0.08 0.09 -0.04 3.15 3.13 1j6oA1 PHE 72 HB3 0.03 0.28 0.12 -0.04 3.06 3.45 1j6oA1 PHE 72 HD2 0.03 0.05 -0.11 -0.04 7.28 7.22 1j6oA1 PHE 72 HE2 0.06 0.02 -0.05 -0.04 7.38 7.36 1j6oA1 PHE 72 HZ 0.06 0.11 0.04 -0.04 7.32 7.50 1j6oA1 ILE 73 H -0.58 0.20 -0.21 -0.55 8.25 7.10 1j6oA1 ILE 73 HA -0.49 0.10 0.40 -0.75 4.18 3.44 1j6oA1 ILE 73 HB -0.33 -0.01 0.05 -0.04 1.89 1.57 1j6oA1 ILE 73 HG12 -1.47 -0.08 -0.02 -0.04 1.49 -0.12 1j6oA1 ILE 73 HG13 -0.37 0.08 -0.01 -0.04 1.21 0.86 1j6oA1 ILE 73 HG23 -0.16 0.03 -0.12 -0.04 0.93 0.64 1j6oA1 ILE 73 HD13 -0.39 0.01 -0.16 -0.04 0.88 0.30 1j6oA1 GLU 74 H -0.12 0.13 -0.22 -0.55 8.60 7.84 1j6oA1 GLU 74 HA -0.08 0.12 0.42 -0.75 4.29 4.00 1j6oA1 GLU 74 HB2 -0.05 0.09 0.13 -0.04 2.09 2.22 1j6oA1 GLU 74 HB3 -0.07 0.02 -0.04 -0.04 1.99 1.86 1j6oA1 GLU 74 HG2 -0.06 0.05 0.02 -0.04 2.34 2.31 1j6oA1 GLU 74 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.24 1j6oA1 HIS 75 H 0.01 0.38 -0.23 -0.55 8.41 8.02 1j6oA1 HIS 75 HA -0.25 0.07 0.46 -0.75 4.63 4.16 1j6oA1 HIS 75 HB2 -0.09 0.04 0.05 -0.04 3.26 3.22 1j6oA1 HIS 75 HB3 -0.14 0.07 0.05 -0.04 3.20 3.14 1j6oA1 HIS 75 HD2 -1.37 -0.00 0.01 -0.04 6.97 5.56 1j6oA1 HIS 75 HE1 0.02 -0.01 -0.03 -0.04 7.75 7.69 1j6oA1 LEU 76 H -0.05 0.44 -0.18 -0.55 8.37 8.03 1j6oA1 LEU 76 HA -0.01 -0.01 0.41 -0.75 4.35 3.98 1j6oA1 LEU 76 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 1j6oA1 LEU 76 HB3 0.11 0.06 -0.05 -0.04 1.64 1.71 1j6oA1 LEU 76 HG 0.15 0.12 -0.02 -0.04 1.64 1.85 1j6oA1 LEU 76 HD13 0.22 -0.01 -0.12 -0.04 0.93 0.98 1j6oA1 LEU 76 HD23 0.25 -0.02 -0.22 -0.04 0.89 0.86 1j6oA1 GLU 77 H -0.06 0.50 -0.19 -0.55 8.60 8.30 1j6oA1 GLU 77 HA 0.02 0.09 0.34 -0.75 4.29 3.98 1j6oA1 GLU 77 HB2 -0.04 0.02 0.10 -0.04 2.09 2.13 1j6oA1 GLU 77 HB3 -0.05 0.04 0.15 -0.04 1.99 2.09 1j6oA1 GLU 77 HG2 -0.02 -0.01 -0.18 -0.04 2.34 2.09 1j6oA1 GLU 77 HG3 -0.00 0.06 0.00 -0.04 2.34 2.36 1j6oA1 LYS 78 H -0.09 0.35 -0.37 -0.55 8.42 7.76 1j6oA1 LYS 78 HA -0.01 0.05 0.37 -0.75 4.32 3.98 1j6oA1 LYS 78 HB2 -0.11 -0.01 0.10 -0.04 1.87 1.80 1j6oA1 LYS 78 HB3 -0.21 0.12 0.15 -0.04 1.79 1.81 1j6oA1 LYS 78 HG2 0.05 0.01 -0.26 -0.04 1.46 1.21 1j6oA1 LYS 78 HG3 -0.02 -0.01 0.03 -0.04 1.46 1.42 1j6oA1 LYS 78 HD2 -0.15 -0.03 -0.01 -0.04 1.69 1.46 1j6oA1 LYS 78 HD3 -0.22 -0.02 -0.02 -0.04 1.68 1.38 1j6oA1 LYS 78 HE2 0.06 0.01 -0.05 -0.04 2.99 2.97 1j6oA1 LYS 78 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1j6oA1 PHE 79 H -0.01 0.34 -0.23 -0.55 8.34 7.89 1j6oA1 PHE 79 HA 0.05 -0.01 0.44 -0.75 4.62 4.35 1j6oA1 PHE 79 HB2 0.07 0.18 0.18 -0.04 3.15 3.54 1j6oA1 PHE 79 HB3 0.05 -0.04 -0.04 -0.04 3.06 2.99 1j6oA1 PHE 79 HD2 0.08 -0.01 -0.02 -0.04 7.28 7.29 1j6oA1 PHE 79 HE2 0.07 -0.06 0.00 -0.04 7.38 7.36 1j6oA1 PHE 79 HZ -0.01 -0.04 0.01 -0.04 7.32 7.23 1j6oA1 ALA 80 H 0.17 0.53 -0.15 -0.55 8.40 8.40 1j6oA1 ALA 80 HA 0.11 0.04 0.37 -0.75 4.34 4.10 1j6oA1 ALA 80 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1j6oA1 LYS 81 H 0.09 0.24 -0.88 -0.55 8.42 7.32 1j6oA1 LYS 81 HA 0.04 0.06 0.40 -0.75 4.32 4.07 1j6oA1 LYS 81 HB2 0.05 0.06 0.09 -0.04 1.87 2.04 1j6oA1 LYS 81 HB3 0.03 -0.11 0.06 -0.04 1.79 1.73 1j6oA1 LYS 81 HG2 0.03 0.13 0.13 -0.04 1.46 1.71 1j6oA1 LYS 81 HG3 0.02 -0.13 0.06 -0.04 1.46 1.36 1j6oA1 LYS 81 HD2 0.02 0.10 -0.05 -0.04 1.69 1.72 1j6oA1 LYS 81 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.54 1j6oA1 LYS 81 HE2 0.01 -0.08 0.01 -0.04 2.99 2.89 1j6oA1 LYS 81 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 1j6oA1 ASP 82 H 0.08 0.50 -0.10 -0.55 8.40 8.33 1j6oA1 ASP 82 HA 0.04 -0.04 0.46 -0.75 4.63 4.33 1j6oA1 ASP 82 HB2 0.05 0.04 0.18 -0.04 2.71 2.95 1j6oA1 ASP 82 HB3 0.04 -0.01 0.11 -0.04 2.70 2.80 1j6oA1 GLU 83 H 0.03 0.06 0.21 -0.55 8.60 8.36 1j6oA1 GLU 83 HA 0.05 0.25 0.40 -0.75 4.29 4.24 1j6oA1 GLU 83 HB2 0.05 0.05 0.11 -0.04 2.09 2.26 1j6oA1 GLU 83 HB3 0.03 0.01 0.16 -0.04 1.99 2.15 1j6oA1 GLU 83 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.26 1j6oA1 GLU 83 HG3 0.03 0.00 0.00 -0.04 2.34 2.33 1j6oA1 LYS 84 H 0.03 -0.05 -0.37 -0.55 8.42 7.47 1j6oA1 LYS 84 HA 0.11 0.15 0.46 -0.75 4.32 4.28 1j6oA1 LYS 84 HB2 -0.02 -0.07 -0.01 -0.04 1.87 1.73 1j6oA1 LYS 84 HB3 -0.05 -0.06 -0.01 -0.04 1.79 1.63 1j6oA1 LYS 84 HG2 -0.04 -0.08 -0.03 -0.04 1.46 1.27 1j6oA1 LYS 84 HG3 -0.08 -0.03 -0.11 -0.04 1.46 1.20 1j6oA1 LYS 84 HD2 -0.26 0.06 0.11 -0.04 1.69 1.55 1j6oA1 LYS 84 HD3 -0.19 -0.00 0.04 -0.04 1.68 1.48 1j6oA1 LYS 84 HE2 -0.16 -0.13 -0.02 -0.04 2.99 2.64 1j6oA1 LYS 84 HE3 -0.16 -0.05 -0.06 -0.04 2.99 2.69 1j6oA1 VAL 85 H 0.06 0.46 -0.37 -0.55 8.24 7.84 1j6oA1 VAL 85 HA 0.07 0.01 0.68 -0.75 4.13 4.13 1j6oA1 VAL 85 HB 0.08 0.28 0.14 -0.04 2.12 2.58 1j6oA1 VAL 85 HG13 0.09 -0.04 -0.10 -0.04 0.97 0.88 1j6oA1 VAL 85 HG23 0.05 -0.09 -0.19 -0.04 0.95 0.68 1j6oA1 VAL 86 H 0.11 0.56 0.42 -0.55 8.24 8.77 1j6oA1 VAL 86 HA 0.09 0.29 1.00 -0.75 4.13 4.76 1j6oA1 VAL 86 HB 0.15 0.19 0.24 -0.04 2.12 2.66 1j6oA1 VAL 86 HG13 0.02 0.01 -0.13 -0.04 0.97 0.82 1j6oA1 VAL 86 HG23 0.12 -0.05 -0.10 -0.04 0.95 0.88 1j6oA1 ALA 87 H 0.12 0.20 0.24 -0.55 8.40 8.41 1j6oA1 ALA 87 HA 0.14 0.28 0.55 -0.75 4.34 4.57 1j6oA1 ALA 87 HB3 0.31 -0.00 -0.22 -0.04 1.41 1.45 1j6oA1 ILE 88 H 0.14 0.70 0.26 -0.55 8.25 8.80 1j6oA1 ILE 88 HA 0.13 0.20 0.97 -0.75 4.18 4.73 1j6oA1 ILE 88 HB 0.12 0.06 0.11 -0.04 1.89 2.15 1j6oA1 ILE 88 HG12 0.09 0.07 -0.21 -0.04 1.49 1.40 1j6oA1 ILE 88 HG13 0.08 -0.03 -0.11 -0.04 1.21 1.10 1j6oA1 ILE 88 HG23 0.14 -0.02 -0.06 -0.04 0.93 0.95 1j6oA1 ILE 88 HD13 0.10 -0.00 -0.04 -0.04 0.88 0.90 1j6oA1 GLY 89 H 0.13 0.67 -0.08 -0.55 8.43 8.60 1j6oA1 GLY 89 HA2 0.15 -0.06 -0.13 -0.51 4.01 3.46 1j6oA1 GLY 89 HA3 0.15 0.20 0.57 -0.51 4.01 4.42 1j6oA1 GLU 90 H 0.12 0.37 -0.05 -0.55 8.60 8.49 1j6oA1 GLU 90 HA 0.14 0.28 0.32 -0.75 4.29 4.28 1j6oA1 GLU 90 HB2 0.18 0.10 -0.01 -0.04 2.09 2.32 1j6oA1 GLU 90 HB3 0.15 -0.13 -0.06 -0.04 1.99 1.91 1j6oA1 GLU 90 HG2 0.03 -0.07 -0.17 -0.04 2.34 2.09 1j6oA1 GLU 90 HG3 0.23 0.09 -0.16 -0.04 2.34 2.46 1j6oA1 THR 91 H 0.09 0.55 0.33 -0.55 8.28 8.71 1j6oA1 THR 91 HA 0.00 0.22 0.58 -0.75 4.39 4.44 1j6oA1 THR 91 HB 0.18 -0.02 -0.13 -0.04 4.32 4.30 1j6oA1 THR 91 HG23 0.29 0.04 -0.12 -0.04 1.22 1.39 1j6oA1 GLY 92 H -0.27 0.30 0.20 -0.55 8.43 8.12 1j6oA1 GLY 92 HA2 -2.07 0.06 0.31 -0.51 4.01 1.80 1j6oA1 GLY 92 HA3 -0.58 0.34 0.91 -0.51 4.01 4.17 1j6oA1 LEU 93 H -0.53 0.51 0.34 -0.55 8.37 8.15 1j6oA1 LEU 93 HA -0.24 0.15 0.88 -0.75 4.35 4.39 1j6oA1 LEU 93 HB2 -0.64 -0.07 0.05 -0.04 1.64 0.94 1j6oA1 LEU 93 HB3 -0.90 -0.02 -0.04 -0.04 1.64 0.64 1j6oA1 LEU 93 HG -0.47 -0.00 -0.29 -0.04 1.64 0.84 1j6oA1 LEU 93 HD13 -0.23 0.02 -0.15 -0.04 0.93 0.53 1j6oA1 LEU 93 HD23 0.04 0.08 -0.18 -0.04 0.89 0.79 1j6oA1 ASP 94 H 0.00 0.28 0.02 -0.55 8.40 8.16 1j6oA1 ASP 94 HA -0.05 0.16 0.94 -0.75 4.63 4.93 1j6oA1 ASP 94 HB2 0.17 0.10 -0.10 -0.04 2.71 2.84 1j6oA1 ASP 94 HB3 0.27 -0.02 0.14 -0.04 2.70 3.06 1j6oA1 PHE 95 H 0.01 0.62 0.06 -0.55 8.34 8.48 1j6oA1 PHE 95 HA 0.02 0.15 0.79 -0.75 4.62 4.83 1j6oA1 PHE 95 HB2 0.01 0.26 0.09 -0.04 3.15 3.46 1j6oA1 PHE 95 HB3 0.01 0.04 0.21 -0.04 3.06 3.28 1j6oA1 PHE 95 HD2 0.00 0.07 -0.19 -0.04 7.28 7.12 1j6oA1 PHE 95 HE2 0.01 0.01 -0.00 -0.04 7.38 7.35 1j6oA1 PHE 95 HZ 0.02 0.06 -0.02 -0.04 7.32 7.34 1j6oA1 PHE 96 H 0.28 -0.10 -0.31 -0.55 8.34 7.66 1j6oA1 PHE 96 HA 0.06 0.24 0.71 -0.75 4.62 4.87 1j6oA1 PHE 96 HB2 0.02 -0.03 -0.06 -0.04 3.15 3.04 1j6oA1 PHE 96 HB3 0.06 -0.12 0.06 -0.04 3.06 3.02 1j6oA1 PHE 96 HD2 0.04 -0.03 -0.06 -0.04 7.28 7.19 1j6oA1 PHE 96 HE2 0.01 0.01 -0.04 -0.04 7.38 7.33 1j6oA1 PHE 96 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1j6oA1 ARG 97 H 0.24 -0.08 -0.03 -0.55 8.46 8.04 1j6oA1 ARG 97 HA -0.22 0.21 0.51 -0.75 4.34 4.08 1j6oA1 ARG 97 HB2 0.13 -0.12 0.07 -0.04 1.90 1.95 1j6oA1 ARG 97 HB3 -0.21 0.04 -0.07 -0.04 1.80 1.52 1j6oA1 ARG 97 HG2 0.34 -0.06 -0.03 -0.04 1.67 1.88 1j6oA1 ARG 97 HG3 0.10 -0.00 -0.01 -0.04 1.67 1.71 1j6oA1 ARG 97 HD2 -0.09 0.07 -0.04 -0.04 3.22 3.12 1j6oA1 ARG 97 HD3 0.13 0.01 -0.04 -0.04 3.22 3.28 1j6oA1 ASN 98 H 0.11 0.07 -0.12 -0.55 8.53 8.05 1j6oA1 ASN 98 HA 0.08 0.09 0.35 -0.75 4.76 4.53 1j6oA1 ASN 98 HB2 -0.06 0.14 -0.44 -0.04 2.88 2.48 1j6oA1 ASN 98 HB3 -0.04 -0.01 0.11 -0.04 2.79 2.80 1j6oA1 ASN 98 HD21 -0.22 -0.08 0.08 -0.04 7.03 6.77 1j6oA1 ASN 98 HD22 -0.03 0.10 0.07 -0.04 7.74 7.84 1j6oA1 ILE 99 H -0.05 -0.06 -0.13 -0.55 8.25 7.46 1j6oA1 ILE 99 HA -0.09 0.14 0.42 -0.75 4.18 3.90 1j6oA1 ILE 99 HB -0.11 -0.12 0.11 -0.04 1.89 1.72 1j6oA1 ILE 99 HG12 -0.49 -0.13 -0.10 -0.04 1.49 0.73 1j6oA1 ILE 99 HG13 -0.54 -0.04 -0.01 -0.04 1.21 0.58 1j6oA1 ILE 99 HG23 -0.06 0.01 -0.03 -0.04 0.93 0.81 1j6oA1 ILE 99 HD13 -0.16 0.04 -0.04 -0.04 0.88 0.68 1j6oA1 SER 100 H 0.06 -0.02 -0.08 -0.55 8.46 7.87 1j6oA1 SER 100 HA 0.01 0.22 0.84 -0.75 4.49 4.81 1j6oA1 SER 100 HB2 0.09 0.05 0.09 -0.04 3.95 4.14 1j6oA1 SER 100 HB3 0.04 -0.01 0.00 -0.04 3.93 3.93 1j6oA1 PRO 101 HA -0.04 0.12 0.44 -0.51 4.44 4.46 1j6oA1 PRO 101 HB2 -0.00 -0.15 0.06 -0.04 2.28 2.15 1j6oA1 PRO 101 HB3 -0.02 0.07 0.12 -0.04 2.02 2.14 1j6oA1 PRO 101 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 1j6oA1 PRO 101 HG3 -0.02 0.14 0.06 -0.04 2.03 2.17 1j6oA1 PRO 101 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 1j6oA1 PRO 101 HD3 -0.00 0.28 0.23 -0.04 3.65 4.11 1j6oA1 ALA 102 H -0.11 0.21 0.19 -0.55 8.40 8.14 1j6oA1 ALA 102 HA 0.06 0.08 0.42 -0.75 4.34 4.15 1j6oA1 ALA 102 HB3 -0.39 0.03 0.12 -0.04 1.41 1.13 1j6oA1 GLU 103 H -0.01 0.14 -0.06 -0.55 8.60 8.12 1j6oA1 GLU 103 HA 0.07 0.11 0.47 -0.75 4.29 4.19 1j6oA1 GLU 103 HB2 0.01 0.00 0.06 -0.04 2.09 2.12 1j6oA1 GLU 103 HB3 0.03 0.07 0.03 -0.04 1.99 2.09 1j6oA1 GLU 103 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 1j6oA1 GLU 103 HG3 0.01 0.07 0.02 -0.04 2.34 2.41 1j6oA1 VAL 104 H 0.04 0.12 -0.40 -0.55 8.24 7.44 1j6oA1 VAL 104 HA 0.05 0.09 0.42 -0.75 4.13 3.93 1j6oA1 VAL 104 HB 0.03 0.13 0.05 -0.04 2.12 2.29 1j6oA1 VAL 104 HG13 0.02 -0.00 -0.24 -0.04 0.97 0.70 1j6oA1 VAL 104 HG23 0.02 -0.00 0.00 -0.04 0.95 0.93 1j6oA1 GLN 105 H 0.09 0.48 -0.12 -0.55 8.47 8.37 1j6oA1 GLN 105 HA 0.08 0.02 0.45 -0.75 4.36 4.16 1j6oA1 GLN 105 HB2 0.24 0.11 0.19 -0.04 2.15 2.65 1j6oA1 GLN 105 HB3 0.12 -0.01 0.07 -0.04 2.02 2.15 1j6oA1 GLN 105 HG2 0.10 0.04 0.07 -0.04 2.40 2.57 1j6oA1 GLN 105 HG3 0.12 0.21 -0.19 -0.04 2.39 2.50 1j6oA1 GLN 105 HE21 0.29 0.18 0.09 -0.04 6.97 7.49 1j6oA1 GLN 105 HE22 0.15 0.62 -0.03 -0.04 7.69 8.38 1j6oA1 LYS 106 H 0.16 0.57 -0.09 -0.55 8.42 8.50 1j6oA1 LYS 106 HA 0.25 0.01 0.41 -0.75 4.32 4.23 1j6oA1 LYS 106 HB2 0.13 0.08 0.16 -0.04 1.87 2.20 1j6oA1 LYS 106 HB3 0.13 0.02 -0.01 -0.04 1.79 1.88 1j6oA1 LYS 106 HG2 0.22 -0.02 -0.00 -0.04 1.46 1.62 1j6oA1 LYS 106 HG3 0.27 0.05 0.04 -0.04 1.46 1.78 1j6oA1 LYS 106 HD2 0.12 -0.06 -0.08 -0.04 1.69 1.63 1j6oA1 LYS 106 HD3 0.12 0.05 -0.02 -0.04 1.68 1.78 1j6oA1 LYS 106 HE2 0.20 0.02 -0.04 -0.04 2.99 3.13 1j6oA1 LYS 106 HE3 0.27 -0.07 -0.06 -0.04 2.99 3.09 1j6oA1 ARG 107 H 0.11 0.47 -0.18 -0.55 8.46 8.31 1j6oA1 ARG 107 HA 0.09 0.05 0.43 -0.75 4.34 4.16 1j6oA1 ARG 107 HB2 0.08 -0.02 0.07 -0.04 1.90 2.00 1j6oA1 ARG 107 HB3 0.07 0.05 0.14 -0.04 1.80 2.02 1j6oA1 ARG 107 HG2 0.07 0.01 0.18 -0.04 1.67 1.89 1j6oA1 ARG 107 HG3 0.10 0.05 -0.05 -0.04 1.67 1.72 1j6oA1 ARG 107 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.22 1j6oA1 ARG 107 HD3 0.06 -0.03 0.00 -0.04 3.22 3.21 1j6oA1 VAL 108 H 0.12 0.48 -0.13 -0.55 8.24 8.17 1j6oA1 VAL 108 HA 0.28 0.01 0.46 -0.75 4.13 4.13 1j6oA1 VAL 108 HB 0.08 0.09 0.19 -0.04 2.12 2.44 1j6oA1 VAL 108 HG13 -0.03 -0.03 -0.09 -0.04 0.97 0.78 1j6oA1 VAL 108 HG23 -0.05 0.02 0.11 -0.04 0.95 0.98 1j6oA1 PHE 109 H 0.27 0.56 -0.17 -0.55 8.34 8.45 1j6oA1 PHE 109 HA 0.08 -0.02 0.47 -0.75 4.62 4.39 1j6oA1 PHE 109 HB2 0.03 0.13 0.15 -0.04 3.15 3.42 1j6oA1 PHE 109 HB3 0.04 0.10 0.18 -0.04 3.06 3.35 1j6oA1 PHE 109 HD2 0.02 -0.02 -0.04 -0.04 7.28 7.20 1j6oA1 PHE 109 HE2 -0.00 0.02 -0.09 -0.04 7.38 7.26 1j6oA1 PHE 109 HZ -0.03 0.04 -0.08 -0.04 7.32 7.20 1j6oA1 VAL 110 H 0.13 0.63 -0.03 -0.55 8.24 8.43 1j6oA1 VAL 110 HA -0.20 0.04 0.36 -0.75 4.13 3.58 1j6oA1 VAL 110 HB 0.04 0.08 0.19 -0.04 2.12 2.39 1j6oA1 VAL 110 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.78 1j6oA1 VAL 110 HG23 -0.03 0.03 0.04 -0.04 0.95 0.95 1j6oA1 GLU 111 H 0.12 0.56 -0.20 -0.55 8.60 8.53 1j6oA1 GLU 111 HA 0.02 0.04 0.43 -0.75 4.29 4.02 1j6oA1 GLU 111 HB2 0.24 0.06 0.11 -0.04 2.09 2.46 1j6oA1 GLU 111 HB3 -0.02 -0.09 0.07 -0.04 1.99 1.91 1j6oA1 GLU 111 HG2 0.06 -0.06 0.03 -0.04 2.34 2.33 1j6oA1 GLU 111 HG3 0.14 0.70 0.19 -0.04 2.34 3.32 1j6oA1 GLN 112 H 0.16 0.40 -0.31 -0.55 8.47 8.18 1j6oA1 GLN 112 HA 0.07 0.02 0.54 -0.75 4.36 4.24 1j6oA1 GLN 112 HB2 0.25 0.10 0.17 -0.04 2.15 2.63 1j6oA1 GLN 112 HB3 0.19 -0.01 -0.01 -0.04 2.02 2.15 1j6oA1 GLN 112 HG2 0.24 -0.05 -0.00 -0.04 2.40 2.55 1j6oA1 GLN 112 HG3 0.39 0.12 0.05 -0.04 2.39 2.90 1j6oA1 GLN 112 HE21 0.17 0.37 0.14 -0.04 6.97 7.60 1j6oA1 GLN 112 HE22 0.28 0.22 -0.06 -0.04 7.69 8.09 1j6oA1 ILE 113 H -0.01 0.52 -0.07 -0.55 8.25 8.15 1j6oA1 ILE 113 HA 0.02 0.07 0.41 -0.75 4.18 3.93 1j6oA1 ILE 113 HB -0.17 0.09 0.15 -0.04 1.89 1.91 1j6oA1 ILE 113 HG12 -0.15 0.01 -0.03 -0.04 1.49 1.27 1j6oA1 ILE 113 HG13 -0.36 0.08 0.01 -0.04 1.21 0.89 1j6oA1 ILE 113 HG23 -0.07 0.02 -0.20 -0.04 0.93 0.63 1j6oA1 ILE 113 HD13 -1.01 -0.03 -0.17 -0.04 0.88 -0.37 1j6oA1 GLU 114 H -0.02 0.51 -0.18 -0.55 8.60 8.36 1j6oA1 GLU 114 HA -0.02 0.10 0.42 -0.75 4.29 4.03 1j6oA1 GLU 114 HB2 -0.02 0.07 0.12 -0.04 2.09 2.21 1j6oA1 GLU 114 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 1j6oA1 GLU 114 HG2 -0.03 -0.02 0.02 -0.04 2.34 2.27 1j6oA1 GLU 114 HG3 -0.03 0.29 0.09 -0.04 2.34 2.65 1j6oA1 LEU 115 H -0.00 0.31 -0.28 -0.55 8.37 7.85 1j6oA1 LEU 115 HA -0.02 0.01 0.45 -0.75 4.35 4.03 1j6oA1 LEU 115 HB2 -0.05 -0.05 0.13 -0.04 1.64 1.63 1j6oA1 LEU 115 HB3 0.01 0.09 0.18 -0.04 1.64 1.88 1j6oA1 LEU 115 HG 0.02 0.08 -0.29 -0.04 1.64 1.41 1j6oA1 LEU 115 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.86 1j6oA1 LEU 115 HD23 -0.00 -0.03 -0.07 -0.04 0.89 0.75 1j6oA1 ALA 116 H 0.03 0.61 -0.11 -0.55 8.40 8.38 1j6oA1 ALA 116 HA 0.04 -0.03 0.40 -0.75 4.34 3.99 1j6oA1 ALA 116 HB3 0.06 0.11 0.10 -0.04 1.41 1.64 1j6oA1 GLY 117 H 0.01 0.45 -0.23 -0.55 8.43 8.11 1j6oA1 GLY 117 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 1j6oA1 GLY 117 HA3 -0.01 0.14 0.28 -0.51 4.01 3.91 1j6oA1 LYS 118 H -0.01 0.45 -0.15 -0.55 8.42 8.17 1j6oA1 LYS 118 HA -0.01 -0.01 0.39 -0.75 4.32 3.94 1j6oA1 LYS 118 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.91 1j6oA1 LYS 118 HB3 -0.01 0.12 0.22 -0.04 1.79 2.07 1j6oA1 LYS 118 HG2 -0.01 0.06 -0.25 -0.04 1.46 1.22 1j6oA1 LYS 118 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.37 1j6oA1 LYS 118 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 1j6oA1 LYS 118 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1j6oA1 LYS 118 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.93 1j6oA1 LYS 118 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1j6oA1 LEU 119 H 0.01 0.53 -0.12 -0.55 8.37 8.24 1j6oA1 LEU 119 HA 0.01 0.07 0.60 -0.75 4.35 4.27 1j6oA1 LEU 119 HB2 0.03 -0.01 0.00 -0.04 1.64 1.62 1j6oA1 LEU 119 HB3 0.02 0.03 0.06 -0.04 1.64 1.71 1j6oA1 LEU 119 HG 0.01 0.10 0.03 -0.04 1.64 1.74 1j6oA1 LEU 119 HD13 0.03 -0.03 -0.08 -0.04 0.93 0.82 1j6oA1 LEU 119 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.75 1j6oA1 ASN 120 H 0.00 0.27 -0.49 -0.55 8.53 7.77 1j6oA1 ASN 120 HA -0.01 -0.05 0.33 -0.75 4.76 4.28 1j6oA1 ASN 120 HB2 -0.01 0.02 -0.25 -0.04 2.88 2.60 1j6oA1 ASN 120 HB3 -0.01 0.15 0.15 -0.04 2.79 3.04 1j6oA1 ASN 120 HD21 -0.02 -0.19 0.08 -0.04 7.03 6.85 1j6oA1 ASN 120 HD22 -0.01 0.39 -0.04 -0.04 7.74 8.04 1j6oA1 LEU 121 H 0.02 0.25 -0.05 -0.55 8.37 8.04 1j6oA1 LEU 121 HA 0.02 0.27 0.79 -0.75 4.35 4.67 1j6oA1 LEU 121 HB2 0.05 -0.18 -0.03 -0.04 1.64 1.44 1j6oA1 LEU 121 HB3 0.07 0.01 -0.14 -0.04 1.64 1.53 1j6oA1 LEU 121 HG 0.04 0.06 -0.27 -0.04 1.64 1.42 1j6oA1 LEU 121 HD13 0.07 -0.04 -0.19 -0.04 0.93 0.72 1j6oA1 LEU 121 HD23 0.05 0.04 -0.12 -0.04 0.89 0.81 1j6oA1 PRO 122 HA -0.03 0.33 0.45 -0.51 4.44 4.68 1j6oA1 PRO 122 HB2 -0.15 -0.17 -0.08 -0.04 2.28 1.83 1j6oA1 PRO 122 HB3 -0.16 0.08 -0.01 -0.04 2.02 1.88 1j6oA1 PRO 122 HG2 0.07 -0.13 0.14 -0.04 2.03 2.07 1j6oA1 PRO 122 HG3 -0.19 0.22 0.06 -0.04 2.03 2.08 1j6oA1 PRO 122 HD2 0.04 0.20 0.31 -0.04 3.68 4.19 1j6oA1 PRO 122 HD3 -0.04 0.17 0.23 -0.04 3.65 3.97 1j6oA1 LEU 123 H 0.10 0.73 0.43 -0.55 8.37 9.08 1j6oA1 LEU 123 HA 0.18 0.24 1.02 -0.75 4.35 5.03 1j6oA1 LEU 123 HB2 0.37 0.11 0.18 -0.04 1.64 2.25 1j6oA1 LEU 123 HB3 0.29 -0.15 -0.06 -0.04 1.64 1.68 1j6oA1 LEU 123 HG 0.13 0.14 -0.04 -0.04 1.64 1.83 1j6oA1 LEU 123 HD13 0.18 0.00 0.04 -0.04 0.93 1.11 1j6oA1 LEU 123 HD23 0.18 -0.01 -0.09 -0.04 0.89 0.93 1j6oA1 VAL 124 H 0.21 0.68 0.26 -0.55 8.24 8.84 1j6oA1 VAL 124 HA 0.29 0.11 0.73 -0.75 4.13 4.52 1j6oA1 VAL 124 HB 0.17 -0.07 -0.05 -0.04 2.12 2.13 1j6oA1 VAL 124 HG13 0.20 -0.05 -0.18 -0.04 0.97 0.90 1j6oA1 VAL 124 HG23 0.29 0.04 -0.24 -0.04 0.95 0.99 1j6oA1 VAL 125 H 0.22 0.76 0.25 -0.55 8.24 8.92 1j6oA1 VAL 125 HA 0.11 0.29 1.09 -0.75 4.13 4.88 1j6oA1 VAL 125 HB -0.05 -0.03 0.09 -0.04 2.12 2.08 1j6oA1 VAL 125 HG13 -0.13 -0.03 -0.15 -0.04 0.97 0.62 1j6oA1 VAL 125 HG23 0.23 0.04 -0.20 -0.04 0.95 0.98 1j6oA1 HIS 126 H -0.03 0.69 0.34 -0.55 8.41 8.87 1j6oA1 HIS 126 HA -0.02 0.20 0.77 -0.75 4.63 4.82 1j6oA1 HIS 126 HB2 0.06 0.03 -0.13 -0.04 3.26 3.18 1j6oA1 HIS 126 HB3 -0.26 -0.05 -0.11 -0.04 3.20 2.74 1j6oA1 HIS 126 HD2 -0.37 -0.08 -0.46 -0.04 6.97 6.01 1j6oA1 HIS 126 HE1 0.03 0.02 -0.11 -0.04 7.75 7.65 1j6oA1 ILE 127 H -0.63 0.38 0.08 -0.55 8.25 7.53 1j6oA1 ILE 127 HA -0.59 0.26 1.01 -0.75 4.18 4.11 1j6oA1 ILE 127 HB -1.05 0.03 0.02 -0.04 1.89 0.85 1j6oA1 ILE 127 HG12 -0.53 0.01 -0.11 -0.04 1.49 0.82 1j6oA1 ILE 127 HG13 -0.48 0.00 -0.55 -0.04 1.21 0.15 1j6oA1 ILE 127 HG23 -1.28 -0.04 -0.34 -0.04 0.93 -0.77 1j6oA1 ILE 127 HD13 -0.61 0.01 -0.12 -0.04 0.88 0.12 1j6oA1 ARG 128 H -0.45 0.58 0.23 -0.55 8.46 8.26 1j6oA1 ARG 128 HA -0.29 0.23 0.87 -0.75 4.34 4.40 1j6oA1 ARG 128 HB2 -0.25 0.10 -0.06 -0.04 1.90 1.65 1j6oA1 ARG 128 HB3 -0.02 -0.24 0.24 -0.04 1.80 1.73 1j6oA1 ARG 128 HG2 0.07 -0.02 0.01 -0.04 1.67 1.69 1j6oA1 ARG 128 HG3 0.00 -0.02 -0.07 -0.04 1.67 1.54 1j6oA1 ARG 128 HD2 -0.22 0.04 0.02 -0.04 3.22 3.02 1j6oA1 ARG 128 HD3 -0.21 -0.01 0.08 -0.04 3.22 3.05 1j6oA1 ASP 129 H -0.10 0.27 0.07 -0.55 8.40 8.10 1j6oA1 ASP 129 HA 0.01 0.04 0.32 -0.75 4.63 4.25 1j6oA1 ASP 129 HB2 0.14 -0.02 -0.28 -0.04 2.71 2.51 1j6oA1 ASP 129 HB3 0.12 0.08 0.15 -0.04 2.70 3.01 1j6oA1 ALA 130 H -0.43 0.05 -0.34 -0.55 8.40 7.13 1j6oA1 ALA 130 HA -0.18 0.19 0.60 -0.75 4.34 4.19 1j6oA1 ALA 130 HB3 -0.85 0.03 -0.09 -0.04 1.41 0.47 1j6oA1 TYR 131 H -0.23 0.13 0.00 -0.55 8.29 7.64 1j6oA1 TYR 131 HA -0.37 0.15 0.40 -0.75 4.56 3.98 1j6oA1 TYR 131 HB2 -1.01 -0.02 0.10 -0.04 3.06 2.08 1j6oA1 TYR 131 HB3 -1.49 0.12 -0.02 -0.04 2.98 1.54 1j6oA1 TYR 131 HD2 -0.43 0.02 -0.02 -0.04 7.15 6.68 1j6oA1 TYR 131 HE2 -0.43 0.09 -0.08 -0.04 6.85 6.39 1j6oA1 SER 132 H -0.28 0.08 -0.14 -0.55 8.46 7.58 1j6oA1 SER 132 HA -0.20 0.14 0.36 -0.75 4.49 4.04 1j6oA1 SER 132 HB2 0.41 0.02 0.05 -0.04 3.95 4.39 1j6oA1 SER 132 HB3 0.12 -0.04 0.03 -0.04 3.93 4.00 1j6oA1 GLU 133 H -0.04 0.00 -0.32 -0.55 8.60 7.69 1j6oA1 GLU 133 HA 0.10 0.12 0.41 -0.75 4.29 4.17 1j6oA1 GLU 133 HB2 -0.08 0.00 0.08 -0.04 2.09 2.05 1j6oA1 GLU 133 HB3 0.14 0.04 -0.01 -0.04 1.99 2.11 1j6oA1 GLU 133 HG2 0.39 0.03 0.01 -0.04 2.34 2.72 1j6oA1 GLU 133 HG3 0.17 0.04 -0.03 -0.04 2.34 2.48 1j6oA1 ALA 134 H -0.11 0.54 -0.11 -0.55 8.40 8.17 1j6oA1 ALA 134 HA 0.23 0.05 0.40 -0.75 4.34 4.26 1j6oA1 ALA 134 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.36 1j6oA1 TYR 135 H 0.16 0.57 -0.13 -0.55 8.29 8.34 1j6oA1 TYR 135 HA -0.15 0.05 0.31 -0.75 4.56 4.01 1j6oA1 TYR 135 HB2 -0.30 -0.02 0.08 -0.04 3.06 2.79 1j6oA1 TYR 135 HB3 0.01 0.04 0.13 -0.04 2.98 3.13 1j6oA1 TYR 135 HD2 -0.46 -0.02 -0.13 -0.04 7.15 6.50 1j6oA1 TYR 135 HE2 -0.08 0.13 -0.09 -0.04 6.85 6.77 1j6oA1 GLU 136 H 0.17 0.46 -0.17 -0.55 8.60 8.51 1j6oA1 GLU 136 HA -0.02 0.03 0.33 -0.75 4.29 3.88 1j6oA1 GLU 136 HB2 0.10 0.07 0.14 -0.04 2.09 2.35 1j6oA1 GLU 136 HB3 0.06 -0.01 -0.05 -0.04 1.99 1.94 1j6oA1 GLU 136 HG2 0.21 0.03 0.05 -0.04 2.34 2.60 1j6oA1 GLU 136 HG3 0.13 -0.08 -0.01 -0.04 2.34 2.33 1j6oA1 ILE 137 H 0.05 0.36 -0.27 -0.55 8.25 7.84 1j6oA1 ILE 137 HA -0.03 0.02 0.41 -0.75 4.18 3.82 1j6oA1 ILE 137 HB 0.07 0.07 0.17 -0.04 1.89 2.15 1j6oA1 ILE 137 HG12 0.04 -0.03 0.01 -0.04 1.49 1.47 1j6oA1 ILE 137 HG13 0.09 0.14 0.08 -0.04 1.21 1.48 1j6oA1 ILE 137 HG23 -0.25 -0.01 -0.17 -0.04 0.93 0.45 1j6oA1 ILE 137 HD13 0.21 -0.04 -0.04 -0.04 0.88 0.97 1j6oA1 LEU 138 H -0.03 0.61 -0.01 -0.55 8.37 8.40 1j6oA1 LEU 138 HA -0.08 0.01 0.39 -0.75 4.35 3.92 1j6oA1 LEU 138 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 1j6oA1 LEU 138 HB3 0.14 0.06 -0.04 -0.04 1.64 1.77 1j6oA1 LEU 138 HG 0.05 -0.06 0.00 -0.04 1.64 1.60 1j6oA1 LEU 138 HD13 0.16 -0.04 -0.16 -0.04 0.93 0.85 1j6oA1 LEU 138 HD23 0.16 0.01 -0.06 -0.04 0.89 0.96 1j6oA1 ARG 139 H -0.28 0.57 -0.08 -0.55 8.46 8.13 1j6oA1 ARG 139 HA -0.14 0.11 0.39 -0.75 4.34 3.95 1j6oA1 ARG 139 HB2 -0.23 -0.04 0.08 -0.04 1.90 1.67 1j6oA1 ARG 139 HB3 -0.67 -0.05 0.07 -0.04 1.80 1.12 1j6oA1 ARG 139 HG2 -0.38 0.12 0.05 -0.04 1.67 1.43 1j6oA1 ARG 139 HG3 -0.16 0.00 -0.21 -0.04 1.67 1.26 1j6oA1 ARG 139 HD2 -0.12 0.00 -0.05 -0.04 3.22 3.01 1j6oA1 ARG 139 HD3 -0.41 -0.07 -0.09 -0.04 3.22 2.60 1j6oA1 THR 140 H -0.10 0.23 -0.64 -0.55 8.28 7.22 1j6oA1 THR 140 HA -0.05 -0.02 0.45 -0.75 4.39 4.01 1j6oA1 THR 140 HB -0.05 0.20 0.18 -0.04 4.32 4.61 1j6oA1 THR 140 HG23 -0.02 -0.06 -0.09 -0.04 1.22 1.01 1j6oA1 GLU 141 H -0.06 0.32 -0.13 -0.55 8.60 8.18 1j6oA1 GLU 141 HA -0.03 0.35 1.34 -0.75 4.29 5.19 1j6oA1 GLU 141 HB2 -0.03 -0.18 0.15 -0.04 2.09 1.99 1j6oA1 GLU 141 HB3 -0.03 -0.03 -0.05 -0.04 1.99 1.84 1j6oA1 GLU 141 HG2 -0.07 0.09 -0.01 -0.04 2.34 2.31 1j6oA1 GLU 141 HG3 -0.06 0.06 -0.14 -0.04 2.34 2.16 1j6oA1 SER 142 H -0.03 0.05 0.09 -0.55 8.46 8.03 1j6oA1 SER 142 HA -0.02 0.10 0.57 -0.75 4.49 4.38 1j6oA1 SER 142 HB2 -0.02 -0.06 0.12 -0.04 3.95 3.95 1j6oA1 SER 142 HB3 -0.02 -0.05 0.19 -0.04 3.93 4.00 1j6oA1 LEU 143 H -0.02 0.22 0.20 -0.55 8.37 8.22 1j6oA1 LEU 143 HA -0.01 0.07 0.53 -0.75 4.35 4.19 1j6oA1 LEU 143 HB2 -0.04 0.01 0.03 -0.04 1.64 1.60 1j6oA1 LEU 143 HB3 -0.04 0.07 0.03 -0.04 1.64 1.66 1j6oA1 LEU 143 HG 0.00 0.21 0.01 -0.04 1.64 1.82 1j6oA1 LEU 143 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.89 1j6oA1 LEU 143 HD23 0.06 -0.04 -0.08 -0.04 0.89 0.80 1j6oA1 PRO 144 HA -0.03 0.04 0.35 -0.51 4.44 4.30 1j6oA1 PRO 144 HB2 -0.05 0.17 -0.41 -0.04 2.28 1.95 1j6oA1 PRO 144 HB3 -0.02 -0.00 -0.22 -0.04 2.02 1.74 1j6oA1 PRO 144 HG2 0.01 0.19 -0.00 -0.04 2.03 2.19 1j6oA1 PRO 144 HG3 0.00 -0.09 -0.55 -0.04 2.03 1.35 1j6oA1 PRO 144 HD2 -0.03 0.09 0.11 -0.04 3.68 3.80 1j6oA1 PRO 144 HD3 0.01 0.04 0.17 -0.04 3.65 3.82 1j6oA1 GLU 145 H -0.04 0.13 0.07 -0.55 8.60 8.21 1j6oA1 GLU 145 HA -0.05 0.02 0.31 -0.75 4.29 3.82 1j6oA1 GLU 145 HB2 -0.04 0.01 0.13 -0.04 2.09 2.15 1j6oA1 GLU 145 HB3 -0.04 -0.02 0.00 -0.04 1.99 1.89 1j6oA1 GLU 145 HG2 -0.03 -0.04 0.07 -0.04 2.34 2.30 1j6oA1 GLU 145 HG3 -0.03 0.03 0.12 -0.04 2.34 2.42 1j6oA1 LYS 146 H -0.07 0.16 -0.24 -0.55 8.42 7.72 1j6oA1 LYS 146 HA -0.11 0.06 0.59 -0.75 4.32 4.11 1j6oA1 LYS 146 HB2 -0.11 0.06 0.12 -0.04 1.87 1.90 1j6oA1 LYS 146 HB3 -0.15 -0.04 0.06 -0.04 1.79 1.62 1j6oA1 LYS 146 HG2 -0.07 -0.15 -0.05 -0.04 1.46 1.15 1j6oA1 LYS 146 HG3 -0.08 0.14 0.05 -0.04 1.46 1.53 1j6oA1 LYS 146 HD2 -0.11 0.08 0.01 -0.04 1.69 1.62 1j6oA1 LYS 146 HD3 -0.08 -0.08 -0.03 -0.04 1.68 1.45 1j6oA1 LYS 146 HE2 -0.05 -0.08 -0.07 -0.04 2.99 2.75 1j6oA1 LYS 146 HE3 -0.05 -0.12 -0.04 -0.04 2.99 2.74 1j6oA1 ARG 147 H -0.23 0.26 0.06 -0.55 8.46 8.00 1j6oA1 ARG 147 HA -0.28 0.10 0.28 -0.75 4.34 3.68 1j6oA1 ARG 147 HB2 -0.89 0.05 -0.20 -0.04 1.90 0.82 1j6oA1 ARG 147 HB3 -1.47 -0.14 -0.16 -0.04 1.80 -0.01 1j6oA1 ARG 147 HG2 -0.23 0.17 0.05 -0.04 1.67 1.61 1j6oA1 ARG 147 HG3 -0.28 0.02 0.10 -0.04 1.67 1.47 1j6oA1 ARG 147 HD2 -0.24 -0.09 -0.09 -0.04 3.22 2.76 1j6oA1 ARG 147 HD3 -0.19 -0.11 -0.04 -0.04 3.22 2.84 1j6oA1 GLY 148 H -0.29 0.23 -0.02 -0.55 8.43 7.81 1j6oA1 GLY 148 HA2 -0.12 0.06 0.22 -0.51 4.01 3.67 1j6oA1 GLY 148 HA3 0.11 0.26 1.10 -0.51 4.01 4.98 1j6oA1 VAL 149 H 0.31 0.68 0.36 -0.55 8.24 9.03 1j6oA1 VAL 149 HA 0.30 0.27 1.02 -0.75 4.13 4.97 1j6oA1 VAL 149 HB 0.31 -0.07 -0.03 -0.04 2.12 2.29 1j6oA1 VAL 149 HG13 0.20 -0.03 -0.48 -0.04 0.97 0.62 1j6oA1 VAL 149 HG23 0.18 0.03 -0.31 -0.04 0.95 0.81 1j6oA1 ILE 150 H 0.16 0.70 0.26 -0.55 8.25 8.82 1j6oA1 ILE 150 HA -0.05 0.08 0.67 -0.75 4.18 4.13 1j6oA1 ILE 150 HB 0.02 -0.04 0.21 -0.04 1.89 2.03 1j6oA1 ILE 150 HG12 -0.07 0.14 -0.09 -0.04 1.49 1.44 1j6oA1 ILE 150 HG13 -0.55 -0.06 -0.08 -0.04 1.21 0.48 1j6oA1 ILE 150 HG23 -0.19 -0.02 -0.10 -0.04 0.93 0.58 1j6oA1 ILE 150 HD13 -0.69 0.01 -0.19 -0.04 0.88 -0.03 1j6oA1 HIS 151 H 0.18 0.56 0.15 -0.55 8.41 8.76 1j6oA1 HIS 151 HA 0.03 -0.03 0.52 -0.75 4.63 4.40 1j6oA1 HIS 151 HB2 -0.06 -0.01 -0.05 -0.04 3.26 3.09 1j6oA1 HIS 151 HB3 0.06 0.10 -0.02 -0.04 3.20 3.29 1j6oA1 HIS 151 HD2 0.03 0.05 -0.27 -0.04 6.97 6.73 1j6oA1 HIS 151 HE1 -0.11 -0.01 -0.15 -0.04 7.75 7.43 1j6oA1 ALA 152 H -0.01 0.07 0.03 -0.55 8.40 7.94 1j6oA1 ALA 152 HA -0.08 0.03 0.24 -0.75 4.34 3.77 1j6oA1 ALA 152 HB3 -0.41 0.00 -0.07 -0.04 1.41 0.89 1j6oA1 PHE 153 H 0.10 0.34 -0.08 -0.55 8.34 8.15 1j6oA1 PHE 153 HA -0.08 -0.04 0.26 -0.75 4.62 4.01 1j6oA1 PHE 153 HB2 -0.05 0.09 0.09 -0.04 3.15 3.24 1j6oA1 PHE 153 HB3 -0.05 0.05 0.03 -0.04 3.06 3.05 1j6oA1 PHE 153 HD2 -0.08 0.07 -0.12 -0.04 7.28 7.10 1j6oA1 PHE 153 HE2 -0.12 0.06 -0.27 -0.04 7.38 7.02 1j6oA1 PHE 153 HZ -0.07 -0.03 -0.21 -0.04 7.32 6.97 1j6oA1 SER 154 H -0.59 0.03 0.17 -0.55 8.46 7.53 1j6oA1 SER 154 HA -0.34 0.26 0.98 -0.75 4.49 4.64 1j6oA1 SER 154 HB2 -0.20 -0.08 0.24 -0.04 3.95 3.87 1j6oA1 SER 154 HB3 -0.21 0.16 -0.01 -0.04 3.93 3.83 1j6oA1 SER 155 H -2.15 0.12 -0.05 -0.55 8.46 5.84 1j6oA1 SER 155 HA -0.42 0.23 0.96 -0.75 4.49 4.50 1j6oA1 SER 155 HB2 -2.13 -0.05 -0.00 -0.04 3.95 1.73 1j6oA1 SER 155 HB3 -0.58 0.10 0.05 -0.04 3.93 3.46 1j6oA1 ASP 156 H 0.08 0.02 0.12 -0.55 8.40 8.07 1j6oA1 ASP 156 HA 0.12 0.35 0.84 -0.75 4.63 5.18 1j6oA1 ASP 156 HB2 0.09 -0.03 0.18 -0.04 2.71 2.91 1j6oA1 ASP 156 HB3 0.05 0.10 0.04 -0.04 2.70 2.84 1j6oA1 TYR 157 H 0.21 0.22 0.13 -0.55 8.29 8.30 1j6oA1 TYR 157 HA 0.06 0.15 0.38 -0.75 4.56 4.40 1j6oA1 TYR 157 HB2 0.02 0.08 0.11 -0.04 3.06 3.23 1j6oA1 TYR 157 HB3 -0.00 -0.04 0.10 -0.04 2.98 2.99 1j6oA1 TYR 157 HD2 -0.01 -0.02 -0.05 -0.04 7.15 7.03 1j6oA1 TYR 157 HE2 -0.02 0.07 -0.15 -0.04 6.85 6.71 1j6oA1 GLU 158 H 0.00 0.08 -0.12 -0.55 8.60 8.02 1j6oA1 GLU 158 HA -0.31 0.16 0.37 -0.75 4.29 3.75 1j6oA1 GLU 158 HB2 -0.15 0.06 0.08 -0.04 2.09 2.03 1j6oA1 GLU 158 HB3 -0.28 -0.10 0.05 -0.04 1.99 1.62 1j6oA1 GLU 158 HG2 -0.68 -0.01 -0.28 -0.04 2.34 1.33 1j6oA1 GLU 158 HG3 -0.33 0.07 0.01 -0.04 2.34 2.05 1j6oA1 TRP 159 H 0.05 0.03 -0.28 -0.55 7.97 7.23 1j6oA1 TRP 159 HA -0.03 0.11 0.42 -0.75 4.62 4.35 1j6oA1 TRP 159 HB2 -0.04 -0.07 0.09 -0.04 3.23 3.17 1j6oA1 TRP 159 HB3 0.11 0.04 -0.06 -0.04 3.23 3.27 1j6oA1 TRP 159 HD1 -0.09 -0.06 0.03 -0.04 7.22 7.06 1j6oA1 TRP 159 HE1 0.03 0.02 -0.02 -0.04 10.20 10.19 1j6oA1 TRP 159 HE3 -0.05 0.02 0.03 -0.04 7.59 7.55 1j6oA1 TRP 159 HZ2 0.03 -0.00 -0.04 -0.04 7.44 7.38 1j6oA1 TRP 159 HZ3 -0.90 0.10 -0.07 -0.04 7.13 6.22 1j6oA1 TRP 159 HH2 -0.08 0.08 -0.04 -0.04 7.19 7.11 1j6oA1 ALA 160 H 0.19 0.42 -0.21 -0.55 8.40 8.25 1j6oA1 ALA 160 HA -0.29 -0.00 0.32 -0.75 4.34 3.61 1j6oA1 ALA 160 HB3 -0.25 0.04 0.02 -0.04 1.41 1.19 1j6oA1 LYS 161 H -0.39 0.62 -0.13 -0.55 8.42 7.97 1j6oA1 LYS 161 HA -0.26 0.08 0.39 -0.75 4.32 3.78 1j6oA1 LYS 161 HB2 -0.78 0.01 0.07 -0.04 1.87 1.13 1j6oA1 LYS 161 HB3 -0.39 0.07 0.11 -0.04 1.79 1.54 1j6oA1 LYS 161 HG2 -0.18 -0.01 -0.15 -0.04 1.46 1.09 1j6oA1 LYS 161 HG3 -0.18 0.01 0.04 -0.04 1.46 1.29 1j6oA1 LYS 161 HD2 -0.08 0.04 -0.01 -0.04 1.69 1.59 1j6oA1 LYS 161 HD3 -0.18 -0.06 -0.03 -0.04 1.68 1.38 1j6oA1 LYS 161 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.92 1j6oA1 LYS 161 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1j6oA1 LYS 162 H -0.10 0.32 -0.26 -0.55 8.42 7.83 1j6oA1 LYS 162 HA -0.11 0.05 0.37 -0.75 4.32 3.87 1j6oA1 LYS 162 HB2 0.08 0.04 0.14 -0.04 1.87 2.09 1j6oA1 LYS 162 HB3 -0.63 -0.02 -0.01 -0.04 1.79 1.09 1j6oA1 LYS 162 HG2 -0.36 0.25 0.10 -0.04 1.46 1.41 1j6oA1 LYS 162 HG3 -0.78 -0.15 -0.03 -0.04 1.46 0.47 1j6oA1 LYS 162 HD2 -0.24 0.05 -0.00 -0.04 1.69 1.45 1j6oA1 LYS 162 HD3 -0.36 -0.04 -0.03 -0.04 1.68 1.22 1j6oA1 LYS 162 HE2 -0.68 -0.08 -0.04 -0.04 2.99 2.15 1j6oA1 LYS 162 HE3 -0.79 0.05 -0.03 -0.04 2.99 2.18 1j6oA1 PHE 163 H 0.32 0.48 -0.18 -0.55 8.34 8.40 1j6oA1 PHE 163 HA 0.29 0.06 0.51 -0.75 4.62 4.73 1j6oA1 PHE 163 HB2 0.08 0.08 0.10 -0.04 3.15 3.37 1j6oA1 PHE 163 HB3 0.11 0.02 -0.09 -0.04 3.06 3.06 1j6oA1 PHE 163 HD2 0.08 0.18 -0.04 -0.04 7.28 7.45 1j6oA1 PHE 163 HE2 -0.09 -0.07 -0.11 -0.04 7.38 7.08 1j6oA1 PHE 163 HZ -0.05 -0.07 -0.03 -0.04 7.32 7.13 1j6oA1 ILE 164 H 0.05 0.61 -0.04 -0.55 8.25 8.32 1j6oA1 ILE 164 HA 0.01 0.36 0.46 -0.75 4.18 4.26 1j6oA1 ILE 164 HB -0.25 -0.02 0.17 -0.04 1.89 1.76 1j6oA1 ILE 164 HG12 -0.14 0.12 0.07 -0.04 1.49 1.50 1j6oA1 ILE 164 HG13 -0.13 0.02 0.04 -0.04 1.21 1.10 1j6oA1 ILE 164 HG23 -0.88 0.00 -0.12 -0.04 0.93 -0.11 1j6oA1 ILE 164 HD13 -0.26 -0.04 -0.08 -0.04 0.88 0.46 1j6oA1 ASP 165 H -0.04 0.59 -0.22 -0.55 8.40 8.19 1j6oA1 ASP 165 HA -0.04 0.04 0.37 -0.75 4.63 4.24 1j6oA1 ASP 165 HB2 0.00 0.08 0.12 -0.04 2.71 2.87 1j6oA1 ASP 165 HB3 0.00 -0.06 0.03 -0.04 2.70 2.64 1j6oA1 LEU 166 H 0.14 0.21 -0.49 -0.55 8.37 7.68 1j6oA1 LEU 166 HA 0.07 0.04 0.49 -0.75 4.35 4.19 1j6oA1 LEU 166 HB2 0.18 0.01 0.13 -0.04 1.64 1.92 1j6oA1 LEU 166 HB3 0.41 0.03 0.07 -0.04 1.64 2.10 1j6oA1 LEU 166 HG 0.24 0.04 -0.04 -0.04 1.64 1.84 1j6oA1 LEU 166 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 1j6oA1 LEU 166 HD23 -0.01 -0.05 -0.09 -0.04 0.89 0.69 1j6oA1 GLY 167 H 0.09 0.39 -0.42 -0.55 8.43 7.95 1j6oA1 GLY 167 HA2 0.00 0.03 0.29 -0.51 4.01 3.82 1j6oA1 GLY 167 HA3 -0.08 0.16 0.90 -0.51 4.01 4.49 1j6oA1 PHE 168 H 0.34 0.34 0.07 -0.55 8.34 8.53 1j6oA1 PHE 168 HA 0.07 0.18 0.70 -0.75 4.62 4.82 1j6oA1 PHE 168 HB2 0.22 -0.04 -0.13 -0.04 3.15 3.16 1j6oA1 PHE 168 HB3 0.13 0.02 -0.11 -0.04 3.06 3.05 1j6oA1 PHE 168 HD2 0.17 -0.00 -0.44 -0.04 7.28 6.96 1j6oA1 PHE 168 HE2 0.12 0.04 -0.21 -0.04 7.38 7.29 1j6oA1 PHE 168 HZ 0.11 0.01 -0.13 -0.04 7.32 7.28 1j6oA1 LEU 169 H 0.23 0.51 0.39 -0.55 8.37 8.95 1j6oA1 LEU 169 HA 0.17 0.22 0.75 -0.75 4.35 4.73 1j6oA1 LEU 169 HB2 0.09 0.09 0.03 -0.04 1.64 1.81 1j6oA1 LEU 169 HB3 0.11 -0.10 -0.18 -0.04 1.64 1.43 1j6oA1 LEU 169 HG 0.16 -0.05 -0.09 -0.04 1.64 1.63 1j6oA1 LEU 169 HD13 0.12 0.04 -0.23 -0.04 0.93 0.82 1j6oA1 LEU 169 HD23 0.04 0.02 -0.19 -0.04 0.89 0.72 1j6oA1 LEU 170 H 0.08 0.80 0.35 -0.55 8.37 9.05 1j6oA1 LEU 170 HA 0.06 0.11 1.04 -0.75 4.35 4.80 1j6oA1 LEU 170 HB2 -0.07 0.04 0.08 -0.04 1.64 1.65 1j6oA1 LEU 170 HB3 -0.16 -0.08 0.01 -0.04 1.64 1.36 1j6oA1 LEU 170 HG -0.09 0.16 -0.09 -0.04 1.64 1.59 1j6oA1 LEU 170 HD13 -0.69 -0.02 -0.07 -0.04 0.93 0.11 1j6oA1 LEU 170 HD23 -0.23 0.01 -0.22 -0.04 0.89 0.41 1j6oA1 GLY 171 H 0.11 0.61 0.22 -0.55 8.43 8.82 1j6oA1 GLY 171 HA2 0.09 0.29 0.63 -0.51 4.01 4.51 1j6oA1 GLY 171 HA3 0.11 -0.15 0.26 -0.51 4.01 3.72 1j6oA1 ILE 172 H 0.06 0.74 0.37 -0.55 8.25 8.87 1j6oA1 ILE 172 HA 0.04 0.08 0.87 -0.75 4.18 4.41 1j6oA1 ILE 172 HB 0.03 0.05 0.14 -0.04 1.89 2.06 1j6oA1 ILE 172 HG12 0.05 0.15 -0.11 -0.04 1.49 1.54 1j6oA1 ILE 172 HG13 0.04 0.02 -0.06 -0.04 1.21 1.16 1j6oA1 ILE 172 HG23 0.02 0.01 -0.06 -0.04 0.93 0.85 1j6oA1 ILE 172 HD13 0.08 0.02 -0.24 -0.04 0.88 0.70 1j6oA1 GLY 173 H -0.01 0.10 0.07 -0.55 8.43 8.05 1j6oA1 GLY 173 HA2 0.03 0.35 1.02 -0.51 4.01 4.89 1j6oA1 GLY 173 HA3 0.03 -0.01 0.31 -0.51 4.01 3.82 1j6oA1 GLY 174 H 0.04 0.28 0.16 -0.55 8.43 8.36 1j6oA1 GLY 174 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 1j6oA1 GLY 174 HA3 0.02 0.43 0.22 -0.51 4.01 4.17 1j6oA1 PRO 175 HA -2.19 0.02 0.39 -0.51 4.44 2.16 1j6oA1 PRO 175 HB2 -0.20 0.06 -0.05 -0.04 2.28 2.05 1j6oA1 PRO 175 HB3 -0.25 -0.00 0.07 -0.04 2.02 1.80 1j6oA1 PRO 175 HG2 -0.08 0.05 -0.01 -0.04 2.03 1.95 1j6oA1 PRO 175 HG3 -0.11 0.04 0.01 -0.04 2.03 1.93 1j6oA1 PRO 175 HD2 -0.11 -0.01 -0.24 -0.04 3.68 3.28 1j6oA1 PRO 175 HD3 -0.07 0.24 0.07 -0.04 3.65 3.85 1j6oA1 VAL 176 H -0.17 0.48 -0.35 -0.55 8.24 7.65 1j6oA1 VAL 176 HA -0.06 0.01 0.41 -0.75 4.13 3.74 1j6oA1 VAL 176 HB -0.03 -0.03 0.08 -0.04 2.12 2.09 1j6oA1 VAL 176 HG13 -0.01 0.04 -0.12 -0.04 0.97 0.84 1j6oA1 VAL 176 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.86 1j6oA1 THR 177 H -0.15 0.49 -0.22 -0.55 8.28 7.85 1j6oA1 THR 177 HA 0.04 0.19 0.65 -0.75 4.39 4.51 1j6oA1 THR 177 HB 0.09 -0.02 0.15 -0.04 4.32 4.50 1j6oA1 THR 177 HG23 0.08 0.01 -0.06 -0.04 1.22 1.22 1j6oA1 TYR 178 H -0.06 0.39 -0.25 -0.55 8.29 7.82 1j6oA1 TYR 178 HA 0.00 0.10 0.54 -0.75 4.56 4.45 1j6oA1 TYR 178 HB2 0.01 0.07 0.19 -0.04 3.06 3.29 1j6oA1 TYR 178 HB3 0.00 -0.11 0.06 -0.04 2.98 2.89 1j6oA1 TYR 178 HD2 0.01 -0.06 -0.08 -0.04 7.15 6.98 1j6oA1 TYR 178 HE2 0.03 0.04 -0.08 -0.04 6.85 6.79 1j6oA1 PRO 179 HA 0.05 0.14 0.34 -0.51 4.44 4.45 1j6oA1 PRO 179 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1j6oA1 PRO 179 HB3 0.02 0.07 0.13 -0.04 2.02 2.19 1j6oA1 PRO 179 HG2 0.00 -0.07 0.10 -0.04 2.03 2.02 1j6oA1 PRO 179 HG3 -0.01 0.07 0.09 -0.04 2.03 2.15 1j6oA1 PRO 179 HD2 0.03 0.02 0.26 -0.04 3.68 3.95 1j6oA1 PRO 179 HD3 0.05 0.22 0.26 -0.04 3.65 4.14 1j6oA1 LYS 180 H 0.06 0.06 -0.30 -0.55 8.42 7.69 1j6oA1 LYS 180 HA 0.03 0.10 0.44 -0.75 4.32 4.13 1j6oA1 LYS 180 HB2 0.05 0.00 -0.01 -0.04 1.87 1.88 1j6oA1 LYS 180 HB3 0.02 -0.00 0.08 -0.04 1.79 1.85 1j6oA1 LYS 180 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 1j6oA1 LYS 180 HG3 -0.01 0.02 0.02 -0.04 1.46 1.45 1j6oA1 LYS 180 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1j6oA1 LYS 180 HD3 0.01 -0.01 -0.15 -0.04 1.68 1.49 1j6oA1 LYS 180 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1j6oA1 LYS 180 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1j6oA1 ASN 181 H 0.11 0.39 -0.33 -0.55 8.53 8.15 1j6oA1 ASN 181 HA 0.04 0.03 0.66 -0.75 4.76 4.73 1j6oA1 ASN 181 HB2 0.04 0.30 0.21 -0.04 2.88 3.39 1j6oA1 ASN 181 HB3 0.01 -0.18 0.17 -0.04 2.79 2.75 1j6oA1 ASN 181 HD21 0.18 -0.08 0.06 -0.04 7.03 7.15 1j6oA1 ASN 181 HD22 -0.11 0.62 0.22 -0.04 7.74 8.43 1j6oA1 GLU 182 H 0.03 0.50 -0.13 -0.55 8.60 8.45 1j6oA1 GLU 182 HA 0.02 0.14 0.35 -0.75 4.29 4.04 1j6oA1 GLU 182 HB2 0.01 -0.07 0.08 -0.04 2.09 2.07 1j6oA1 GLU 182 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1j6oA1 GLU 182 HG2 0.02 0.11 0.02 -0.04 2.34 2.46 1j6oA1 GLU 182 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 1j6oA1 ALA 183 H 0.02 0.12 -0.09 -0.55 8.40 7.90 1j6oA1 ALA 183 HA 0.02 0.07 0.39 -0.75 4.34 4.06 1j6oA1 ALA 183 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1j6oA1 LEU 184 H 0.01 0.13 -0.20 -0.55 8.37 7.76 1j6oA1 LEU 184 HA 0.06 0.05 0.36 -0.75 4.35 4.07 1j6oA1 LEU 184 HB2 -0.01 -0.04 0.06 -0.04 1.64 1.61 1j6oA1 LEU 184 HB3 0.00 0.17 0.06 -0.04 1.64 1.83 1j6oA1 LEU 184 HG 0.03 0.00 -0.18 -0.04 1.64 1.45 1j6oA1 LEU 184 HD13 0.10 0.00 0.02 -0.04 0.93 1.00 1j6oA1 LEU 184 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.68 1j6oA1 ARG 185 H 0.02 0.42 -0.19 -0.55 8.46 8.16 1j6oA1 ARG 185 HA 0.02 0.02 0.42 -0.75 4.34 4.05 1j6oA1 ARG 185 HB2 0.02 0.10 0.16 -0.04 1.90 2.13 1j6oA1 ARG 185 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 1j6oA1 ARG 185 HG2 0.02 -0.06 0.06 -0.04 1.67 1.64 1j6oA1 ARG 185 HG3 0.01 0.11 0.10 -0.04 1.67 1.85 1j6oA1 ARG 185 HD2 0.02 -0.05 -0.00 -0.04 3.22 3.14 1j6oA1 ARG 185 HD3 0.02 0.06 0.01 -0.04 3.22 3.27 1j6oA1 GLU 186 H 0.02 0.44 -0.19 -0.55 8.60 8.32 1j6oA1 GLU 186 HA -0.00 0.07 0.43 -0.75 4.29 4.03 1j6oA1 GLU 186 HB2 0.01 0.05 0.13 -0.04 2.09 2.23 1j6oA1 GLU 186 HB3 0.02 0.07 0.16 -0.04 1.99 2.20 1j6oA1 GLU 186 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 1j6oA1 GLU 186 HG3 -0.03 -0.06 -0.06 -0.04 2.34 2.15 1j6oA1 VAL 187 H 0.06 0.44 -0.22 -0.55 8.24 7.98 1j6oA1 VAL 187 HA 0.12 -0.07 0.40 -0.75 4.13 3.83 1j6oA1 VAL 187 HB 0.14 0.24 0.16 -0.04 2.12 2.62 1j6oA1 VAL 187 HG13 0.20 -0.02 -0.24 -0.04 0.97 0.87 1j6oA1 VAL 187 HG23 0.18 0.04 -0.02 -0.04 0.95 1.12 1j6oA1 VAL 188 H 0.06 0.57 -0.05 -0.55 8.24 8.27 1j6oA1 VAL 188 HA 0.05 0.01 0.36 -0.75 4.13 3.80 1j6oA1 VAL 188 HB 0.03 0.13 0.14 -0.04 2.12 2.38 1j6oA1 VAL 188 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.78 1j6oA1 VAL 188 HG23 0.04 0.01 -0.02 -0.04 0.95 0.95 1j6oA1 LYS 189 H 0.01 0.47 -0.32 -0.55 8.42 8.03 1j6oA1 LYS 189 HA -0.00 0.04 0.33 -0.75 4.32 3.93 1j6oA1 LYS 189 HB2 -0.01 0.08 0.12 -0.04 1.87 2.02 1j6oA1 LYS 189 HB3 -0.03 0.06 0.14 -0.04 1.79 1.92 1j6oA1 LYS 189 HG2 -0.03 -0.06 -0.06 -0.04 1.46 1.27 1j6oA1 LYS 189 HG3 -0.01 0.09 0.06 -0.04 1.46 1.56 1j6oA1 LYS 189 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 1j6oA1 LYS 189 HD3 -0.02 -0.10 0.02 -0.04 1.68 1.54 1j6oA1 LYS 189 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.87 1j6oA1 LYS 189 HE3 -0.01 0.12 0.05 -0.04 2.99 3.11 1j6oA1 ARG 190 H -0.04 0.36 -0.17 -0.55 8.46 8.05 1j6oA1 ARG 190 HA -0.14 0.06 0.49 -0.75 4.34 4.00 1j6oA1 ARG 190 HB2 -0.28 0.01 0.12 -0.04 1.90 1.71 1j6oA1 ARG 190 HB3 -0.95 -0.07 0.03 -0.04 1.80 0.77 1j6oA1 ARG 190 HG2 -0.17 0.32 0.13 -0.04 1.67 1.90 1j6oA1 ARG 190 HG3 -0.40 -0.19 0.01 -0.04 1.67 1.05 1j6oA1 ARG 190 HD2 -0.22 0.06 -0.01 -0.04 3.22 3.01 1j6oA1 ARG 190 HD3 -0.20 -0.05 -0.00 -0.04 3.22 2.93 1j6oA1 VAL 191 H 0.08 0.53 -0.07 -0.55 8.24 8.23 1j6oA1 VAL 191 HA 0.24 0.04 0.59 -0.75 4.13 4.25 1j6oA1 VAL 191 HB 0.10 0.05 0.08 -0.04 2.12 2.30 1j6oA1 VAL 191 HG13 0.19 0.02 -0.15 -0.04 0.97 0.99 1j6oA1 VAL 191 HG23 0.16 -0.02 -0.04 -0.04 0.95 1.01 1j6oA1 GLY 192 H 0.06 0.53 -0.05 -0.55 8.43 8.42 1j6oA1 GLY 192 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 1j6oA1 GLY 192 HA3 0.03 0.10 0.49 -0.51 4.01 4.12 1j6oA1 LEU 193 H -0.02 0.15 0.13 -0.55 8.37 8.08 1j6oA1 LEU 193 HA -0.02 0.11 0.41 -0.75 4.35 4.10 1j6oA1 LEU 193 HB2 -0.05 0.00 0.08 -0.04 1.64 1.63 1j6oA1 LEU 193 HB3 -0.04 0.03 0.06 -0.04 1.64 1.65 1j6oA1 LEU 193 HG -0.02 -0.01 0.01 -0.04 1.64 1.58 1j6oA1 LEU 193 HD13 -0.03 0.03 -0.14 -0.04 0.93 0.74 1j6oA1 LEU 193 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.80 1j6oA1 GLU 194 H -0.18 0.12 -0.19 -0.55 8.60 7.80 1j6oA1 GLU 194 HA -0.23 0.10 0.44 -0.75 4.29 3.84 1j6oA1 GLU 194 HB2 -0.30 -0.07 0.09 -0.04 2.09 1.77 1j6oA1 GLU 194 HB3 -0.96 0.07 0.01 -0.04 1.99 1.07 1j6oA1 GLU 194 HG2 -0.63 0.06 0.04 -0.04 2.34 1.77 1j6oA1 GLU 194 HG3 -0.26 -0.02 0.08 -0.04 2.34 2.10 1j6oA1 TYR 195 H -0.10 0.25 -0.43 -0.55 8.29 7.45 1j6oA1 TYR 195 HA 0.01 0.31 1.05 -0.75 4.56 5.18 1j6oA1 TYR 195 HB2 0.00 0.03 -0.01 -0.04 3.06 3.04 1j6oA1 TYR 195 HB3 0.01 -0.05 0.20 -0.04 2.98 3.09 1j6oA1 TYR 195 HD2 0.02 0.15 -0.03 -0.04 7.15 7.25 1j6oA1 TYR 195 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1j6oA1 ILE 196 H 0.02 0.36 -0.12 -0.55 8.25 7.96 1j6oA1 ILE 196 HA 0.07 0.19 1.27 -0.75 4.18 4.95 1j6oA1 ILE 196 HB 0.04 0.02 0.08 -0.04 1.89 1.99 1j6oA1 ILE 196 HG12 0.02 0.02 0.02 -0.04 1.49 1.51 1j6oA1 ILE 196 HG13 0.02 0.02 -0.10 -0.04 1.21 1.10 1j6oA1 ILE 196 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.71 1j6oA1 ILE 196 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.70 1j6oA1 VAL 197 H 0.07 0.50 0.32 -0.55 8.24 8.58 1j6oA1 VAL 197 HA 0.04 0.23 0.88 -0.75 4.13 4.53 1j6oA1 VAL 197 HB 0.10 0.03 0.08 -0.04 2.12 2.29 1j6oA1 VAL 197 HG13 0.10 0.05 -0.20 -0.04 0.97 0.87 1j6oA1 VAL 197 HG23 0.15 -0.04 -0.26 -0.04 0.95 0.76 1j6oA1 LEU 198 H 0.01 0.26 0.20 -0.55 8.37 8.29 1j6oA1 LEU 198 HA 0.02 0.28 0.96 -0.75 4.35 4.86 1j6oA1 LEU 198 HB2 -0.04 0.27 0.13 -0.04 1.64 1.96 1j6oA1 LEU 198 HB3 -0.01 -0.07 0.14 -0.04 1.64 1.66 1j6oA1 LEU 198 HG -0.01 -0.03 0.01 -0.04 1.64 1.57 1j6oA1 LEU 198 HD13 -0.03 0.04 -0.09 -0.04 0.93 0.81 1j6oA1 LEU 198 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 1j6oA1 GLU 199 H 0.03 0.57 0.38 -0.55 8.60 9.03 1j6oA1 GLU 199 HA -0.00 -0.08 0.58 -0.75 4.29 4.04 1j6oA1 GLU 199 HB2 0.12 -0.08 0.05 -0.04 2.09 2.13 1j6oA1 GLU 199 HB3 0.09 0.15 -0.39 -0.04 1.99 1.80 1j6oA1 GLU 199 HG2 0.07 0.05 -0.54 -0.04 2.34 1.88 1j6oA1 GLU 199 HG3 0.09 0.01 -0.56 -0.04 2.34 1.84 1j6oA1 THR 200 H 0.02 0.06 0.18 -0.55 8.28 7.99 1j6oA1 THR 200 HA 0.07 0.24 1.05 -0.75 4.39 5.00 1j6oA1 THR 200 HB 0.08 0.07 -0.13 -0.04 4.32 4.30 1j6oA1 THR 200 HG23 0.01 0.00 -0.22 -0.04 1.22 0.96 1j6oA1 ASP 201 H 0.08 0.37 0.30 -0.55 8.40 8.59 1j6oA1 ASP 201 HA 0.24 0.08 0.23 -0.75 4.63 4.43 1j6oA1 ASP 201 HB2 0.22 -0.09 -0.27 -0.04 2.71 2.53 1j6oA1 ASP 201 HB3 0.28 0.25 0.09 -0.04 2.70 3.28 1j6oA1 CYS 202 H 0.03 -0.08 -0.29 -0.55 8.50 7.61 1j6oA1 CYS 202 HA 0.07 0.16 0.10 -0.75 4.58 4.16 1j6oA1 CYS 202 HB2 0.27 0.36 -0.25 -0.04 2.97 3.31 1j6oA1 CYS 202 HB3 0.07 -0.05 -0.35 -0.04 2.97 2.60 1j6oA1 PRO 203 HA 0.04 0.25 0.32 -0.51 4.44 4.54 1j6oA1 PRO 203 HB2 -0.23 -0.01 0.13 -0.04 2.28 2.14 1j6oA1 PRO 203 HB3 -0.39 0.05 0.07 -0.04 2.02 1.71 1j6oA1 PRO 203 HG2 -0.66 0.04 -0.05 -0.04 2.03 1.32 1j6oA1 PRO 203 HG3 -0.22 -0.09 0.06 -0.04 2.03 1.74 1j6oA1 PRO 203 HD2 -0.71 0.09 0.14 -0.04 3.68 3.16 1j6oA1 PRO 203 HD3 -0.07 0.15 0.33 -0.04 3.65 4.01 1j6oA1 PHE 204 H -0.32 0.42 0.12 -0.55 8.34 8.01 1j6oA1 PHE 204 HA 0.11 0.09 0.60 -0.75 4.62 4.67 1j6oA1 PHE 204 HB2 0.17 0.14 0.03 -0.04 3.15 3.45 1j6oA1 PHE 204 HB3 0.13 -0.11 0.11 -0.04 3.06 3.15 1j6oA1 PHE 204 HD2 0.17 0.05 -0.03 -0.04 7.28 7.43 1j6oA1 PHE 204 HE2 0.04 -0.02 -0.05 -0.04 7.38 7.31 1j6oA1 PHE 204 HZ 0.20 -0.05 -0.03 -0.04 7.32 7.40 1j6oA1 LEU 205 H 0.30 0.03 0.13 -0.55 8.37 8.28 1j6oA1 LEU 205 HA 0.25 0.02 0.37 -0.75 4.35 4.24 1j6oA1 LEU 205 HB2 0.18 0.14 -0.09 -0.04 1.64 1.83 1j6oA1 LEU 205 HB3 0.16 -0.04 0.07 -0.04 1.64 1.80 1j6oA1 LEU 205 HG 0.23 -0.09 -0.05 -0.04 1.64 1.68 1j6oA1 LEU 205 HD13 0.10 -0.00 -0.07 -0.04 0.93 0.91 1j6oA1 LEU 205 HD23 0.15 0.00 0.03 -0.04 0.89 1.03 1j6oA1 PRO 206 HA 0.22 0.04 0.37 -0.51 4.44 4.57 1j6oA1 PRO 206 HB2 0.18 0.12 -0.14 -0.04 2.28 2.40 1j6oA1 PRO 206 HB3 0.20 0.06 -0.13 -0.04 2.02 2.10 1j6oA1 PRO 206 HG2 0.15 -0.11 -0.07 -0.04 2.03 1.96 1j6oA1 PRO 206 HG3 0.13 0.10 0.11 -0.04 2.03 2.33 1j6oA1 PRO 206 HD2 0.19 -0.07 0.17 -0.04 3.68 3.92 1j6oA1 PRO 206 HD3 0.18 0.20 -0.04 -0.04 3.65 3.95 1j6oA1 PRO 207 HA 0.21 0.16 0.57 -0.51 4.44 4.87 1j6oA1 PRO 207 HB2 0.14 0.01 0.02 -0.04 2.28 2.40 1j6oA1 PRO 207 HB3 0.17 0.03 0.11 -0.04 2.02 2.29 1j6oA1 PRO 207 HG2 0.14 -0.01 0.05 -0.04 2.03 2.17 1j6oA1 PRO 207 HG3 0.35 0.23 0.12 -0.04 2.03 2.69 1j6oA1 PRO 207 HD2 0.23 0.07 0.20 -0.04 3.68 4.14 1j6oA1 PRO 207 HD3 0.23 0.14 0.15 -0.04 3.65 4.13 1j6oA1 GLN 208 H 0.22 0.15 0.03 -0.55 8.47 8.32 1j6oA1 GLN 208 HA 0.05 0.00 0.26 -0.75 4.36 3.92 1j6oA1 GLN 208 HB2 0.16 0.10 -0.02 -0.04 2.15 2.34 1j6oA1 GLN 208 HB3 0.00 0.03 0.08 -0.04 2.02 2.10 1j6oA1 GLN 208 HG2 0.01 0.07 0.04 -0.04 2.40 2.48 1j6oA1 GLN 208 HG3 -0.06 -0.01 -0.20 -0.04 2.39 2.09 1j6oA1 GLN 208 HE21 -0.10 -0.04 0.03 -0.04 6.97 6.82 1j6oA1 GLN 208 HE22 -0.07 0.03 -0.00 -0.04 7.69 7.61 1j6oA1 PRO 209 HA -0.33 0.08 0.46 -0.51 4.44 4.13 1j6oA1 PRO 209 HB2 -0.96 0.04 0.03 -0.04 2.28 1.34 1j6oA1 PRO 209 HB3 -0.44 0.01 0.10 -0.04 2.02 1.64 1j6oA1 PRO 209 HG2 -0.78 0.06 -0.10 -0.04 2.03 1.17 1j6oA1 PRO 209 HG3 -1.15 0.02 0.00 -0.04 2.03 0.86 1j6oA1 PRO 209 HD2 -0.15 -0.04 -0.35 -0.04 3.68 3.10 1j6oA1 PRO 209 HD3 -0.18 0.12 0.05 -0.04 3.65 3.60 1j6oA1 PHE 210 H -0.10 0.63 -0.55 -0.55 8.34 7.76 1j6oA1 PHE 210 HA -0.15 0.23 0.90 -0.75 4.62 4.85 1j6oA1 PHE 210 HB2 -0.31 0.03 -0.01 -0.04 3.15 2.81 1j6oA1 PHE 210 HB3 -0.18 -0.05 0.08 -0.04 3.06 2.88 1j6oA1 PHE 210 HD2 -0.45 -0.01 -0.08 -0.04 7.28 6.71 1j6oA1 PHE 210 HE2 -0.25 -0.03 -0.06 -0.04 7.38 7.01 1j6oA1 PHE 210 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18 1j6oA1 ARG 211 H -0.07 0.36 -0.11 -0.55 8.46 8.08 1j6oA1 ARG 211 HA 0.03 0.02 0.33 -0.75 4.34 3.96 1j6oA1 ARG 211 HB2 -0.08 0.02 0.04 -0.04 1.90 1.84 1j6oA1 ARG 211 HB3 -0.08 -0.07 0.03 -0.04 1.80 1.64 1j6oA1 ARG 211 HG2 -0.10 0.27 0.10 -0.04 1.67 1.90 1j6oA1 ARG 211 HG3 -0.20 -0.07 0.02 -0.04 1.67 1.37 1j6oA1 ARG 211 HD2 0.02 0.11 -0.34 -0.04 3.22 2.97 1j6oA1 ARG 211 HD3 -0.32 -0.09 -0.17 -0.04 3.22 2.61 1j6oA1 GLY 212 H 0.03 0.08 0.17 -0.55 8.43 8.17 1j6oA1 GLY 212 HA2 0.03 -0.06 0.33 -0.51 4.01 3.80 1j6oA1 GLY 212 HA3 0.02 0.09 0.48 -0.51 4.01 4.09 1j6oA1 LYS 213 H 0.10 0.40 -0.18 -0.55 8.42 8.17 1j6oA1 LYS 213 HA 0.07 0.12 0.90 -0.75 4.32 4.65 1j6oA1 LYS 213 HB2 0.20 0.15 -0.02 -0.04 1.87 2.16 1j6oA1 LYS 213 HB3 0.15 -0.05 0.06 -0.04 1.79 1.90 1j6oA1 LYS 213 HG2 0.11 0.09 -0.40 -0.04 1.46 1.22 1j6oA1 LYS 213 HG3 0.28 -0.03 -0.07 -0.04 1.46 1.61 1j6oA1 LYS 213 HD2 0.12 -0.05 -0.00 -0.04 1.69 1.71 1j6oA1 LYS 213 HD3 0.08 0.04 0.00 -0.04 1.68 1.75 1j6oA1 LYS 213 HE2 0.06 -0.06 -0.03 -0.04 2.99 2.92 1j6oA1 LYS 213 HE3 0.05 0.03 -0.10 -0.04 2.99 2.93 1j6oA1 ARG 214 H 0.04 0.08 0.13 -0.55 8.46 8.15 1j6oA1 ARG 214 HA -0.01 0.07 0.48 -0.75 4.34 4.13 1j6oA1 ARG 214 HB2 -0.12 -0.03 0.13 -0.04 1.90 1.84 1j6oA1 ARG 214 HB3 -0.08 -0.03 0.08 -0.04 1.80 1.72 1j6oA1 ARG 214 HG2 -0.25 0.29 -0.15 -0.04 1.67 1.52 1j6oA1 ARG 214 HG3 -0.36 -0.10 0.08 -0.04 1.67 1.25 1j6oA1 ARG 214 HD2 -1.35 -0.07 -0.15 -0.04 3.22 1.61 1j6oA1 ARG 214 HD3 -0.42 0.03 0.03 -0.04 3.22 2.82 1j6oA1 ASN 215 H 0.05 0.46 0.23 -0.55 8.53 8.72 1j6oA1 ASN 215 HA 0.30 0.10 0.53 -0.75 4.76 4.93 1j6oA1 ASN 215 HB2 0.18 0.06 -0.32 -0.04 2.88 2.75 1j6oA1 ASN 215 HB3 0.13 -0.18 -0.34 -0.04 2.79 2.36 1j6oA1 ASN 215 HD21 0.15 -0.18 0.01 -0.04 7.03 6.97 1j6oA1 ASN 215 HD22 0.17 0.71 -0.19 -0.04 7.74 8.39 1j6oA1 GLU 216 H -0.01 0.30 0.17 -0.55 8.60 8.51 1j6oA1 GLU 216 HA 0.10 0.09 0.43 -0.75 4.29 4.16 1j6oA1 GLU 216 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 1j6oA1 GLU 216 HB3 0.12 0.15 -0.16 -0.04 1.99 2.06 1j6oA1 GLU 216 HG2 -0.97 0.07 -0.14 -0.04 2.34 1.26 1j6oA1 GLU 216 HG3 -0.66 -0.20 -0.20 -0.04 2.34 1.25 1j6oA1 PRO 217 HA -0.09 0.03 0.36 -0.51 4.44 4.22 1j6oA1 PRO 217 HB2 -0.10 0.10 0.03 -0.04 2.28 2.26 1j6oA1 PRO 217 HB3 -0.35 0.09 0.02 -0.04 2.02 1.74 1j6oA1 PRO 217 HG2 -0.04 0.11 -0.00 -0.04 2.03 2.06 1j6oA1 PRO 217 HG3 -0.16 -0.04 0.03 -0.04 2.03 1.81 1j6oA1 PRO 217 HD2 0.01 0.18 0.12 -0.04 3.68 3.94 1j6oA1 PRO 217 HD3 -0.08 0.09 0.14 -0.04 3.65 3.76 1j6oA1 LYS 218 H -0.11 0.14 -0.18 -0.55 8.42 7.72 1j6oA1 LYS 218 HA -0.04 0.21 0.41 -0.75 4.32 4.15 1j6oA1 LYS 218 HB2 0.00 0.07 0.11 -0.04 1.87 2.02 1j6oA1 LYS 218 HB3 -0.02 0.04 0.06 -0.04 1.79 1.83 1j6oA1 LYS 218 HG2 -0.36 -0.10 -0.09 -0.04 1.46 0.87 1j6oA1 LYS 218 HG3 -0.12 0.02 -0.31 -0.04 1.46 1.00 1j6oA1 LYS 218 HD2 0.02 0.03 -0.05 -0.04 1.69 1.65 1j6oA1 LYS 218 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.57 1j6oA1 LYS 218 HE2 -0.28 -0.03 -0.08 -0.04 2.99 2.55 1j6oA1 LYS 218 HE3 0.03 0.00 -0.09 -0.04 2.99 2.90 1j6oA1 TYR 219 H -0.09 0.44 -0.37 -0.55 8.29 7.72 1j6oA1 TYR 219 HA 0.20 0.12 0.57 -0.75 4.56 4.69 1j6oA1 TYR 219 HB2 0.06 0.10 0.11 -0.04 3.06 3.29 1j6oA1 TYR 219 HB3 0.23 -0.05 0.18 -0.04 2.98 3.30 1j6oA1 TYR 219 HD2 -0.02 -0.03 -0.04 -0.04 7.15 7.02 1j6oA1 TYR 219 HE2 -0.36 0.17 -0.03 -0.04 6.85 6.59 1j6oA1 LEU 220 H 0.06 0.57 -0.40 -0.55 8.37 8.05 1j6oA1 LEU 220 HA 0.09 -0.00 0.40 -0.75 4.35 4.08 1j6oA1 LEU 220 HB2 -0.02 0.29 0.15 -0.04 1.64 2.01 1j6oA1 LEU 220 HB3 -0.03 0.08 -0.07 -0.04 1.64 1.59 1j6oA1 LEU 220 HG -0.02 -0.00 -0.06 -0.04 1.64 1.52 1j6oA1 LEU 220 HD13 0.02 -0.07 -0.08 -0.04 0.93 0.75 1j6oA1 LEU 220 HD23 -0.10 0.04 -0.20 -0.04 0.89 0.59 1j6oA1 LYS 221 H -0.02 0.36 -0.39 -0.55 8.42 7.83 1j6oA1 LYS 221 HA -0.06 0.07 0.34 -0.75 4.32 3.92 1j6oA1 LYS 221 HB2 -0.19 -0.03 0.04 -0.04 1.87 1.65 1j6oA1 LYS 221 HB3 -0.10 0.14 0.11 -0.04 1.79 1.89 1j6oA1 LYS 221 HG2 -0.35 -0.05 0.06 -0.04 1.46 1.08 1j6oA1 LYS 221 HG3 -1.09 -0.05 -0.14 -0.04 1.46 0.15 1j6oA1 LYS 221 HD2 -0.07 0.11 0.08 -0.04 1.69 1.77 1j6oA1 LYS 221 HD3 -0.10 -0.03 0.02 -0.04 1.68 1.53 1j6oA1 LYS 221 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.92 1j6oA1 LYS 221 HE3 -0.27 -0.05 -0.03 -0.04 2.99 2.60 1j6oA1 TYR 222 H -0.04 0.39 -0.30 -0.55 8.29 7.79 1j6oA1 TYR 222 HA 0.06 0.06 0.51 -0.75 4.56 4.43 1j6oA1 TYR 222 HB2 0.11 0.12 0.09 -0.04 3.06 3.34 1j6oA1 TYR 222 HB3 0.07 -0.04 0.05 -0.04 2.98 3.03 1j6oA1 TYR 222 HD2 0.12 0.08 0.08 -0.04 7.15 7.39 1j6oA1 TYR 222 HE2 0.19 0.01 -0.01 -0.04 6.85 7.00 1j6oA1 VAL 223 H 0.12 0.34 -0.23 -0.55 8.24 7.93 1j6oA1 VAL 223 HA 0.07 0.03 0.39 -0.75 4.13 3.88 1j6oA1 VAL 223 HB 0.05 0.19 0.13 -0.04 2.12 2.45 1j6oA1 VAL 223 HG13 0.02 0.02 -0.17 -0.04 0.97 0.80 1j6oA1 VAL 223 HG23 0.08 0.01 -0.12 -0.04 0.95 0.88 1j6oA1 VAL 224 H 0.02 0.46 -0.12 -0.55 8.24 8.05 1j6oA1 VAL 224 HA 0.01 0.05 0.38 -0.75 4.13 3.81 1j6oA1 VAL 224 HB -0.01 0.11 0.12 -0.04 2.12 2.29 1j6oA1 VAL 224 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.77 1j6oA1 VAL 224 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.86 1j6oA1 GLU 225 H 0.01 0.52 -0.20 -0.55 8.60 8.39 1j6oA1 GLU 225 HA 0.01 -0.02 0.38 -0.75 4.29 3.91 1j6oA1 GLU 225 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 1j6oA1 GLU 225 HB3 0.08 0.10 0.20 -0.04 1.99 2.33 1j6oA1 GLU 225 HG2 0.06 0.02 -0.22 -0.04 2.34 2.16 1j6oA1 GLU 225 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 1j6oA1 THR 226 H 0.06 0.51 -0.19 -0.55 8.28 8.11 1j6oA1 THR 226 HA 0.04 0.00 0.38 -0.75 4.39 4.06 1j6oA1 THR 226 HB 0.04 0.08 0.07 -0.04 4.32 4.47 1j6oA1 THR 226 HG23 0.03 0.04 -0.17 -0.04 1.22 1.08 1j6oA1 ILE 227 H 0.02 0.57 -0.17 -0.55 8.25 8.12 1j6oA1 ILE 227 HA 0.01 -0.00 0.35 -0.75 4.18 3.79 1j6oA1 ILE 227 HB 0.01 0.06 0.12 -0.04 1.89 2.05 1j6oA1 ILE 227 HG12 0.02 -0.07 -0.02 -0.04 1.49 1.38 1j6oA1 ILE 227 HG13 0.02 0.17 0.06 -0.04 1.21 1.42 1j6oA1 ILE 227 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1j6oA1 ILE 227 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 1j6oA1 SER 228 H 0.01 0.72 -0.16 -0.55 8.46 8.49 1j6oA1 SER 228 HA -0.01 -0.03 0.35 -0.75 4.49 4.05 1j6oA1 SER 228 HB2 -0.01 0.22 -0.07 -0.04 3.95 4.05 1j6oA1 SER 228 HB3 -0.01 -0.06 0.02 -0.04 3.93 3.84 1j6oA1 GLN 229 H 0.01 0.51 -0.17 -0.55 8.47 8.28 1j6oA1 GLN 229 HA 0.01 0.01 0.47 -0.75 4.36 4.09 1j6oA1 GLN 229 HB2 0.02 0.09 0.17 -0.04 2.15 2.39 1j6oA1 GLN 229 HB3 0.02 -0.07 0.04 -0.04 2.02 1.97 1j6oA1 GLN 229 HG2 0.02 -0.08 0.02 -0.04 2.40 2.32 1j6oA1 GLN 229 HG3 0.02 0.32 0.12 -0.04 2.39 2.81 1j6oA1 GLN 229 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 1j6oA1 GLN 229 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.63 1j6oA1 VAL 230 H 0.01 0.67 -0.01 -0.55 8.24 8.37 1j6oA1 VAL 230 HA 0.01 0.01 0.42 -0.75 4.13 3.81 1j6oA1 VAL 230 HB 0.01 0.08 0.12 -0.04 2.12 2.29 1j6oA1 VAL 230 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 1j6oA1 VAL 230 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 1j6oA1 LEU 231 H 0.00 0.42 -0.29 -0.55 8.37 7.95 1j6oA1 LEU 231 HA -0.00 0.14 0.71 -0.75 4.35 4.45 1j6oA1 LEU 231 HB2 -0.00 0.03 0.03 -0.04 1.64 1.65 1j6oA1 LEU 231 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 1j6oA1 LEU 231 HG 0.00 0.02 -0.10 -0.04 1.64 1.52 1j6oA1 LEU 231 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.75 1j6oA1 LEU 231 HD23 0.00 0.03 -0.02 -0.04 0.89 0.86 1j6oA1 GLY 232 H -0.00 0.28 -0.37 -0.55 8.43 7.79 1j6oA1 GLY 232 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.83 1j6oA1 GLY 232 HA3 -0.00 -0.01 0.40 -0.51 4.01 3.88 1j6oA1 VAL 233 H -0.01 0.45 0.04 -0.55 8.24 8.17 1j6oA1 VAL 233 HA -0.01 0.20 0.90 -0.75 4.13 4.47 1j6oA1 VAL 233 HB -0.02 -0.06 0.10 -0.04 2.12 2.10 1j6oA1 VAL 233 HG13 -0.01 0.06 -0.25 -0.04 0.97 0.72 1j6oA1 VAL 233 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 1j6oA1 PRO 234 HA -0.02 0.12 0.51 -0.51 4.44 4.54 1j6oA1 PRO 234 HB2 -0.05 -0.15 0.07 -0.04 2.28 2.11 1j6oA1 PRO 234 HB3 -0.02 0.06 0.15 -0.04 2.02 2.17 1j6oA1 PRO 234 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 1j6oA1 PRO 234 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 1j6oA1 PRO 234 HD2 -0.02 0.08 0.21 -0.04 3.68 3.90 1j6oA1 PRO 234 HD3 -0.01 0.24 0.23 -0.04 3.65 4.06 1j6oA1 GLU 235 H -0.04 0.20 0.20 -0.55 8.60 8.41 1j6oA1 GLU 235 HA -0.05 0.13 0.42 -0.75 4.29 4.04 1j6oA1 GLU 235 HB2 -0.04 -0.01 0.10 -0.04 2.09 2.11 1j6oA1 GLU 235 HB3 -0.04 0.04 0.02 -0.04 1.99 1.96 1j6oA1 GLU 235 HG2 -0.01 0.07 -0.03 -0.04 2.34 2.33 1j6oA1 GLU 235 HG3 -0.00 -0.00 0.09 -0.04 2.34 2.38 1j6oA1 ALA 236 H -0.22 0.05 -0.22 -0.55 8.40 7.47 1j6oA1 ALA 236 HA -0.67 0.11 0.37 -0.75 4.34 3.40 1j6oA1 ALA 236 HB3 -0.32 0.04 0.02 -0.04 1.41 1.10 1j6oA1 LYS 237 H -0.10 0.22 -0.46 -0.55 8.42 7.53 1j6oA1 LYS 237 HA -0.06 0.08 0.44 -0.75 4.32 4.02 1j6oA1 LYS 237 HB2 -0.04 0.17 0.03 -0.04 1.87 1.98 1j6oA1 LYS 237 HB3 -0.04 -0.00 -0.00 -0.04 1.79 1.71 1j6oA1 LYS 237 HG2 -0.04 -0.04 -0.02 -0.04 1.46 1.32 1j6oA1 LYS 237 HG3 -0.03 -0.03 0.09 -0.04 1.46 1.44 1j6oA1 LYS 237 HD2 -0.02 0.04 0.02 -0.04 1.69 1.69 1j6oA1 LYS 237 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 1j6oA1 LYS 237 HE2 -0.02 0.02 0.07 -0.04 2.99 3.02 1j6oA1 LYS 237 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 1j6oA1 VAL 238 H -0.06 0.28 -0.19 -0.55 8.24 7.71 1j6oA1 VAL 238 HA -0.03 0.06 0.42 -0.75 4.13 3.82 1j6oA1 VAL 238 HB -0.04 0.06 0.11 -0.04 2.12 2.21 1j6oA1 VAL 238 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 1j6oA1 VAL 238 HG23 -0.02 0.05 -0.07 -0.04 0.95 0.86 1j6oA1 ASP 239 H -0.08 0.55 -0.09 -0.55 8.40 8.23 1j6oA1 ASP 239 HA -0.02 0.03 0.37 -0.75 4.63 4.25 1j6oA1 ASP 239 HB2 -0.09 -0.00 0.14 -0.04 2.71 2.72 1j6oA1 ASP 239 HB3 0.02 0.18 -0.06 -0.04 2.70 2.80 1j6oA1 GLU 240 H -0.06 0.51 -0.12 -0.55 8.60 8.39 1j6oA1 GLU 240 HA -0.01 0.05 0.48 -0.75 4.29 4.06 1j6oA1 GLU 240 HB2 -0.04 0.06 0.13 -0.04 2.09 2.20 1j6oA1 GLU 240 HB3 -0.04 0.00 0.16 -0.04 1.99 2.07 1j6oA1 GLU 240 HG2 -0.02 -0.01 -0.31 -0.04 2.34 1.95 1j6oA1 GLU 240 HG3 -0.03 -0.01 0.02 -0.04 2.34 2.28 1j6oA1 ALA 241 H -0.03 0.46 -0.11 -0.55 8.40 8.17 1j6oA1 ALA 241 HA -0.03 0.00 0.48 -0.75 4.34 4.04 1j6oA1 ALA 241 HB3 -0.04 0.02 0.11 -0.04 1.41 1.47 1j6oA1 THR 242 H -0.01 0.62 0.01 -0.55 8.28 8.35 1j6oA1 THR 242 HA 0.00 0.22 0.59 -0.75 4.39 4.45 1j6oA1 THR 242 HB 0.00 -0.21 0.12 -0.04 4.32 4.19 1j6oA1 THR 242 HG23 0.00 0.06 -0.04 -0.04 1.22 1.20 1j6oA1 THR 243 H 0.01 0.58 -0.12 -0.55 8.28 8.20 1j6oA1 THR 243 HA 0.01 -0.00 0.52 -0.75 4.39 4.15 1j6oA1 THR 243 HB 0.04 0.16 0.22 -0.04 4.32 4.71 1j6oA1 THR 243 HG23 0.12 -0.05 -0.13 -0.04 1.22 1.11 1j6oA1 GLU 244 H 0.02 0.61 -0.08 -0.55 8.60 8.60 1j6oA1 GLU 244 HA 0.04 -0.02 0.39 -0.75 4.29 3.95 1j6oA1 GLU 244 HB2 0.00 0.02 0.14 -0.04 2.09 2.21 1j6oA1 GLU 244 HB3 -0.00 0.13 0.19 -0.04 1.99 2.27 1j6oA1 GLU 244 HG2 -0.01 0.02 -0.21 -0.04 2.34 2.10 1j6oA1 GLU 244 HG3 0.00 -0.06 0.04 -0.04 2.34 2.28 1j6oA1 ASN 245 H 0.01 0.61 -0.14 -0.55 8.53 8.47 1j6oA1 ASN 245 HA 0.00 0.00 0.42 -0.75 4.76 4.43 1j6oA1 ASN 245 HB2 0.02 0.12 0.23 -0.04 2.88 3.22 1j6oA1 ASN 245 HB3 0.03 -0.10 -0.08 -0.04 2.79 2.60 1j6oA1 ASN 245 HD21 -0.06 0.05 0.01 -0.04 7.03 6.99 1j6oA1 ASN 245 HD22 -0.00 0.29 0.04 -0.04 7.74 8.03 1j6oA1 ALA 246 H 0.07 0.61 -0.15 -0.55 8.40 8.38 1j6oA1 ALA 246 HA 0.24 -0.01 0.46 -0.75 4.34 4.28 1j6oA1 ALA 246 HB3 0.10 -0.01 0.08 -0.04 1.41 1.55 1j6oA1 ARG 247 H 0.16 0.70 -0.12 -0.55 8.46 8.65 1j6oA1 ARG 247 HA 0.18 -0.03 0.32 -0.75 4.34 4.06 1j6oA1 ARG 247 HB2 0.08 0.11 0.18 -0.04 1.90 2.22 1j6oA1 ARG 247 HB3 0.04 -0.06 -0.07 -0.04 1.80 1.67 1j6oA1 ARG 247 HG2 0.17 -0.06 -0.03 -0.04 1.67 1.72 1j6oA1 ARG 247 HG3 0.25 0.14 0.00 -0.04 1.67 2.03 1j6oA1 ARG 247 HD2 0.07 0.00 -0.08 -0.04 3.22 3.17 1j6oA1 ARG 247 HD3 0.06 -0.03 -0.05 -0.04 3.22 3.15 1j6oA1 ARG 248 H 0.04 0.63 -0.13 -0.55 8.46 8.45 1j6oA1 ARG 248 HA -0.02 -0.03 0.42 -0.75 4.34 3.96 1j6oA1 ARG 248 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.96 1j6oA1 ARG 248 HB3 -0.02 0.12 0.14 -0.04 1.80 2.00 1j6oA1 ARG 248 HG2 -0.05 0.05 -0.18 -0.04 1.67 1.45 1j6oA1 ARG 248 HG3 -0.03 -0.07 0.03 -0.04 1.67 1.56 1j6oA1 ARG 248 HD2 -0.03 -0.05 -0.02 -0.04 3.22 3.09 1j6oA1 ARG 248 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 1j6oA1 ILE 249 H -0.04 0.44 -0.20 -0.55 8.25 7.90 1j6oA1 ILE 249 HA -0.18 0.05 0.43 -0.75 4.18 3.72 1j6oA1 ILE 249 HB -0.39 0.00 0.13 -0.04 1.89 1.59 1j6oA1 ILE 249 HG12 -0.17 -0.04 -0.00 -0.04 1.49 1.23 1j6oA1 ILE 249 HG13 -0.10 0.10 0.06 -0.04 1.21 1.23 1j6oA1 ILE 249 HG23 -0.89 -0.02 -0.22 -0.04 0.93 -0.25 1j6oA1 ILE 249 HD13 -0.07 -0.03 -0.13 -0.04 0.88 0.60 1j6oA1 PHE 250 H 0.06 0.45 -0.02 -0.55 8.34 8.28 1j6oA1 PHE 250 HA -0.04 0.30 0.87 -0.75 4.62 5.00 1j6oA1 PHE 250 HB2 0.05 0.05 0.03 -0.04 3.15 3.24 1j6oA1 PHE 250 HB3 -0.07 -0.05 -0.05 -0.04 3.06 2.85 1j6oA1 PHE 250 HD2 0.09 0.18 -0.06 -0.04 7.28 7.45 1j6oA1 PHE 250 HE2 0.07 -0.06 -0.16 -0.04 7.38 7.19 1j6oA1 PHE 250 HZ 0.10 -0.10 -0.12 -0.04 7.32 7.16 1j6oA1 LEU 251 H -0.04 0.40 0.04 -0.55 8.37 8.23 1j6oA1 LEU 251 HA -0.25 0.29 1.06 -0.75 4.35 4.71 1j6oA1 LEU 251 HB2 -0.21 0.05 0.08 -0.04 1.64 1.51 1j6oA1 LEU 251 HB3 -0.31 -0.09 0.06 -0.04 1.64 1.26 1j6oA1 LEU 251 HG -0.66 -0.04 -0.12 -0.04 1.64 0.79 1j6oA1 LEU 251 HD13 -1.02 -0.03 -0.08 -0.04 0.93 -0.24 1j6oA1 LEU 251 HD23 -1.40 0.05 -0.22 -0.04 0.89 -0.73 1j6oA1 GLU 252 H -0.07 0.29 -0.09 -0.55 8.60 8.19 1j6oA1 GLU 252 HA -0.05 -0.10 0.47 -0.75 4.29 3.85 1j6oA1 GLU 252 HB2 -0.05 0.12 0.20 -0.04 2.09 2.32 1j6oA1 GLU 252 HB3 -0.04 0.06 -0.02 -0.04 1.99 1.95 1j6oA1 GLU 252 HG2 -0.03 0.04 0.02 -0.04 2.34 2.33 1j6oA1 GLU 252 HG3 -0.03 -0.09 0.06 -0.04 2.34 2.24 1j6oA1 VAL 253 H -0.03 -0.02 0.19 -0.55 8.24 7.82 1j6oA1 VAL 253 HA -0.03 0.12 0.47 -0.75 4.13 3.94 1j6oA1 VAL 253 HB -0.02 -0.09 0.13 -0.04 2.12 2.10 1j6oA1 VAL 253 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 1j6oA1 VAL 253 HG23 -0.02 -0.00 0.10 -0.04 0.95 0.98 1j6oA1 LYS 254 H -0.02 0.20 0.24 -0.55 8.42 8.29 1j6oA1 LYS 254 HA -0.02 0.09 0.93 -0.75 4.32 4.57 1j6oA1 LYS 254 HB2 -0.01 0.07 0.15 -0.04 1.87 2.04 1j6oA1 LYS 254 HB3 -0.02 -0.04 0.13 -0.04 1.79 1.82 1j6oA1 LYS 254 HG2 -0.04 -0.13 -0.06 -0.04 1.46 1.20 1j6oA1 LYS 254 HG3 -0.03 0.25 -0.05 -0.04 1.46 1.58 1j6oA1 LYS 254 HD2 -0.02 0.02 0.17 -0.04 1.69 1.82 1j6oA1 LYS 254 HD3 -0.03 0.06 0.15 -0.04 1.68 1.82 1j6oA1 LYS 254 HE2 -0.06 -0.05 0.16 -0.04 2.99 2.99 1j6oA1 LYS 254 HE3 -0.07 -0.18 0.08 -0.04 2.99 2.78 1j6oA1 GLU 255 H -0.02 0.11 0.08 -0.55 8.60 8.23 1j6oA1 GLU 255 HA -0.01 0.04 0.20 -0.75 4.29 3.76 1j6oA1 GLU 255 HB2 -0.01 0.02 0.12 -0.04 2.09 2.18 1j6oA1 GLU 255 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 1j6oA1 GLU 255 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.31 1j6oA1 GLU 255 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35