============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 6 0.840 43.453 1.292 25.648 -99.200 -91.000 HIS 7 0.900 49.846 8.944 22.266 -99.200 -91.000 PHE 11 1.000 60.283 1.787 30.517 -99.200 -91.000 PHE 16 1.000 50.777 16.114 26.890 -99.200 -91.000 PHE 25 1.000 42.967 -6.015 25.270 -99.200 -91.000 HIS 44 0.900 51.932 5.767 19.110 -99.200 -91.000 PHE 49 1.000 48.955 -3.548 15.898 -99.200 -91.000 HIS 52 0.900 42.810 -17.207 23.075 -99.200 -91.000 TYR 62 0.840 55.951 -6.108 21.425 -99.200 -91.000 PHE 63 1.000 53.372 -5.585 12.862 -99.200 -91.000 HIS 72 0.900 58.700 2.568 23.466 -99.200 -91.000 HIS 78 0.900 52.450 -7.737 29.426 -99.200 -91.000 TYR 79 0.840 49.603 1.938 33.178 -99.200 -91.000 TRP 93 1.040 54.493 -17.358 33.033 -99.200 -91.000 TRP6 93 1.020 56.846 -17.591 32.958 -99.200 -91.000 HIS 99 0.900 60.429 -13.081 26.025 -99.200 -91.000 HIS 106 0.900 52.863 0.015 43.317 -99.200 -91.000 TYR 110 0.840 47.108 -2.078 37.489 -99.200 -91.000 PHE 121 1.000 78.555 -7.943 31.180 -99.200 -91.000 HIS 138 0.900 81.336 16.251 18.471 -99.200 -91.000 HIS 157 0.900 68.119 -4.309 19.984 -99.200 -91.000 PHE 192 1.000 77.695 3.686 19.049 -99.200 -91.000 PHE 193 1.000 72.254 3.896 28.550 -99.200 -91.000 PHE 195 1.000 76.696 3.893 32.366 -99.200 -91.000 PHE 209 1.000 73.148 10.496 21.701 -99.200 -91.000 TRP 231 1.040 79.813 -2.292 31.712 -99.200 -91.000 TRP6 231 1.020 80.466 -0.335 32.839 -99.200 -91.000 HIS 234 0.900 81.717 -8.627 33.925 -99.200 -91.000 HIS 235 0.900 83.665 -4.287 33.794 -99.200 -91.000 HIS 240 0.900 77.392 -6.032 44.628 -99.200 -91.000 HIS 250 0.900 66.380 9.181 37.373 -99.200 -91.000 PHE 285 1.000 44.842 9.845 22.314 -99.200 -91.000 HIS 286 0.900 40.104 4.457 26.898 -99.200 -91.000 TRP 289 1.040 41.083 1.270 15.956 -99.200 -91.000 TRP6 289 1.020 42.623 2.544 14.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qyaA1 LEU 1 HA -0.08 -0.07 0.19 -0.75 4.35 3.63 1qyaA1 LEU 1 HB2 -0.01 -0.04 0.04 -0.04 1.64 1.59 1qyaA1 LEU 1 HB3 -0.02 -0.04 -0.06 -0.04 1.64 1.48 1qyaA1 LEU 1 HG -0.02 0.03 0.03 -0.04 1.64 1.64 1qyaA1 LEU 1 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1qyaA1 LEU 1 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1qyaA1 LYS 2 H -0.00 0.12 0.10 -0.55 8.42 8.08 1qyaA1 LYS 2 HA 0.01 0.09 0.81 -0.75 4.32 4.48 1qyaA1 LYS 2 HB2 0.04 -0.04 0.13 -0.04 1.87 1.96 1qyaA1 LYS 2 HB3 0.07 0.10 0.07 -0.04 1.79 1.99 1qyaA1 LYS 2 HG2 0.02 -0.05 -0.02 -0.04 1.46 1.36 1qyaA1 LYS 2 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 1qyaA1 LYS 2 HD2 0.05 0.04 0.08 -0.04 1.69 1.81 1qyaA1 LYS 2 HD3 0.02 0.03 0.09 -0.04 1.68 1.79 1qyaA1 LYS 2 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1qyaA1 LYS 2 HE3 0.02 -0.05 0.02 -0.04 2.99 2.93 1qyaA1 PRO 3 HA 0.14 0.10 0.37 -0.51 4.44 4.54 1qyaA1 PRO 3 HB2 0.28 -0.05 0.10 -0.04 2.28 2.58 1qyaA1 PRO 3 HB3 0.10 0.03 0.08 -0.04 2.02 2.18 1qyaA1 PRO 3 HG2 0.00 -0.04 0.12 -0.04 2.03 2.08 1qyaA1 PRO 3 HG3 0.01 0.01 0.11 -0.04 2.03 2.13 1qyaA1 PRO 3 HD2 0.06 0.03 0.27 -0.04 3.68 4.00 1qyaA1 PRO 3 HD3 0.02 0.16 0.24 -0.04 3.65 4.02 1qyaA1 GLN 4 H 0.23 0.26 0.19 -0.55 8.47 8.61 1qyaA1 GLN 4 HA 0.07 0.19 0.90 -0.75 4.36 4.76 1qyaA1 GLN 4 HB2 0.24 0.11 0.14 -0.04 2.15 2.60 1qyaA1 GLN 4 HB3 -0.10 -0.09 0.01 -0.04 2.02 1.81 1qyaA1 GLN 4 HG2 0.06 0.02 -0.14 -0.04 2.40 2.30 1qyaA1 GLN 4 HG3 0.07 0.17 -0.04 -0.04 2.39 2.56 1qyaA1 GLN 4 HE21 0.12 -0.05 -0.05 -0.04 6.97 6.95 1qyaA1 GLN 4 HE22 0.07 0.09 -0.03 -0.04 7.69 7.78 1qyaA1 VAL 5 H -0.23 0.61 0.35 -0.55 8.24 8.42 1qyaA1 VAL 5 HA 0.16 0.26 1.07 -0.75 4.13 4.87 1qyaA1 VAL 5 HB -0.29 -0.00 -0.03 -0.04 2.12 1.75 1qyaA1 VAL 5 HG13 -0.60 0.02 0.01 -0.04 0.97 0.35 1qyaA1 VAL 5 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 1qyaA1 TYR 6 H 0.20 0.68 0.41 -0.55 8.29 9.03 1qyaA1 TYR 6 HA -0.03 0.24 1.15 -0.75 4.56 5.16 1qyaA1 TYR 6 HB2 -0.06 -0.05 0.15 -0.04 3.06 3.06 1qyaA1 TYR 6 HB3 -0.06 -0.00 -0.03 -0.04 2.98 2.85 1qyaA1 TYR 6 HD2 0.01 0.06 -0.13 -0.04 7.15 7.05 1qyaA1 TYR 6 HE2 -0.17 0.06 -0.09 -0.04 6.85 6.61 1qyaA1 HIS 7 H -0.32 0.62 0.36 -0.55 8.41 8.52 1qyaA1 HIS 7 HA -0.22 0.21 1.03 -0.75 4.63 4.90 1qyaA1 HIS 7 HB2 -0.82 0.03 0.04 -0.04 3.26 2.47 1qyaA1 HIS 7 HB3 -1.30 -0.09 0.23 -0.04 3.20 1.99 1qyaA1 HIS 7 HD2 0.24 0.02 -0.02 -0.04 6.97 7.16 1qyaA1 HIS 7 HE1 0.15 -0.00 -0.07 -0.04 7.75 7.78 1qyaA1 VAL 8 H -0.24 0.73 0.37 -0.55 8.24 8.55 1qyaA1 VAL 8 HA -0.04 0.20 1.10 -0.75 4.13 4.64 1qyaA1 VAL 8 HB -0.13 -0.00 0.00 -0.04 2.12 1.95 1qyaA1 VAL 8 HG13 -0.16 -0.02 -0.32 -0.04 0.97 0.43 1qyaA1 VAL 8 HG23 -0.03 0.01 -0.30 -0.04 0.95 0.59 1qyaA1 ASP 9 H -0.07 0.54 0.29 -0.55 8.40 8.62 1qyaA1 ASP 9 HA -0.02 0.16 0.79 -0.75 4.63 4.81 1qyaA1 ASP 9 HB2 -0.07 -0.06 0.05 -0.04 2.71 2.59 1qyaA1 ASP 9 HB3 -0.02 0.22 -0.16 -0.04 2.70 2.70 1qyaA1 ALA 10 H -0.05 0.73 0.18 -0.55 8.40 8.71 1qyaA1 ALA 10 HA -0.26 0.10 0.80 -0.75 4.34 4.23 1qyaA1 ALA 10 HB3 -0.24 -0.00 0.08 -0.04 1.41 1.20 1qyaA1 PHE 11 H -0.39 0.53 0.36 -0.55 8.34 8.29 1qyaA1 PHE 11 HA -0.04 0.01 0.47 -0.75 4.62 4.31 1qyaA1 PHE 11 HB2 -0.04 0.18 0.12 -0.04 3.15 3.36 1qyaA1 PHE 11 HB3 -0.03 -0.11 0.25 -0.04 3.06 3.13 1qyaA1 PHE 11 HD2 -0.03 0.11 -0.00 -0.04 7.28 7.32 1qyaA1 PHE 11 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 1qyaA1 PHE 11 HZ -0.02 -0.04 -0.07 -0.04 7.32 7.15 1qyaA1 THR 12 H -0.05 0.33 -0.25 -0.55 8.28 7.76 1qyaA1 THR 12 HA 0.03 0.03 0.45 -0.75 4.39 4.15 1qyaA1 THR 12 HB 0.04 0.17 -0.20 -0.04 4.32 4.29 1qyaA1 THR 12 HG23 -0.02 0.00 -0.63 -0.04 1.22 0.53 1qyaA1 SER 13 H 0.00 0.13 0.07 -0.55 8.46 8.12 1qyaA1 SER 13 HA -0.04 0.24 0.71 -0.75 4.49 4.64 1qyaA1 SER 13 HB2 0.01 -0.04 0.04 -0.04 3.95 3.91 1qyaA1 SER 13 HB3 0.00 0.05 -0.05 -0.04 3.93 3.89 1qyaA1 GLN 14 H -0.01 0.00 -0.06 -0.55 8.47 7.86 1qyaA1 GLN 14 HA -0.02 0.19 0.55 -0.75 4.36 4.33 1qyaA1 GLN 14 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 1qyaA1 GLN 14 HB3 0.02 0.12 -0.01 -0.04 2.02 2.12 1qyaA1 GLN 14 HG2 0.02 0.04 -0.06 -0.04 2.40 2.35 1qyaA1 GLN 14 HG3 0.02 -0.17 0.02 -0.04 2.39 2.21 1qyaA1 GLN 14 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.93 1qyaA1 GLN 14 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.62 1qyaA1 PRO 15 HA -0.27 0.01 0.40 -0.51 4.44 4.06 1qyaA1 PRO 15 HB2 -0.57 0.03 -0.02 -0.04 2.28 1.68 1qyaA1 PRO 15 HB3 -0.62 0.03 0.07 -0.04 2.02 1.46 1qyaA1 PRO 15 HG2 -0.11 0.02 0.09 -0.04 2.03 1.99 1qyaA1 PRO 15 HG3 -0.15 0.08 0.07 -0.04 2.03 1.99 1qyaA1 PRO 15 HD2 -0.04 0.05 0.22 -0.04 3.68 3.87 1qyaA1 PRO 15 HD3 -0.06 0.34 0.29 -0.04 3.65 4.17 1qyaA1 PHE 16 H -0.28 0.09 0.14 -0.55 8.34 7.74 1qyaA1 PHE 16 HA 0.03 -0.01 0.32 -0.75 4.62 4.21 1qyaA1 PHE 16 HB2 0.02 0.19 0.16 -0.04 3.15 3.47 1qyaA1 PHE 16 HB3 0.02 0.00 0.18 -0.04 3.06 3.23 1qyaA1 PHE 16 HD2 0.02 0.06 -0.07 -0.04 7.28 7.25 1qyaA1 PHE 16 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 1qyaA1 PHE 16 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 1qyaA1 ARG 17 H 0.03 0.22 -0.38 -0.55 8.46 7.78 1qyaA1 ARG 17 HA 0.08 0.25 0.82 -0.75 4.34 4.72 1qyaA1 ARG 17 HB2 0.03 -0.00 -0.00 -0.04 1.90 1.89 1qyaA1 ARG 17 HB3 0.05 0.01 0.11 -0.04 1.80 1.93 1qyaA1 ARG 17 HG2 0.07 0.10 -0.28 -0.04 1.67 1.53 1qyaA1 ARG 17 HG3 0.05 -0.12 -0.05 -0.04 1.67 1.50 1qyaA1 ARG 17 HD2 0.06 -0.17 -0.09 -0.04 3.22 2.97 1qyaA1 ARG 17 HD3 0.10 0.33 -0.19 -0.04 3.22 3.42 1qyaA1 GLY 18 H 0.04 0.40 -0.31 -0.55 8.43 8.02 1qyaA1 GLY 18 HA2 0.05 0.02 0.05 -0.51 4.01 3.63 1qyaA1 GLY 18 HA3 0.03 0.01 0.15 -0.51 4.01 3.69 1qyaA1 ASN 19 H 0.01 0.49 0.21 -0.55 8.53 8.70 1qyaA1 ASN 19 HA -0.09 0.15 0.89 -0.75 4.76 4.95 1qyaA1 ASN 19 HB2 -0.07 -0.04 0.01 -0.04 2.88 2.73 1qyaA1 ASN 19 HB3 -0.27 -0.07 0.15 -0.04 2.79 2.55 1qyaA1 ASN 19 HD21 -0.28 -0.03 0.01 -0.04 7.03 6.69 1qyaA1 ASN 19 HD22 -0.20 0.39 0.13 -0.04 7.74 8.02 1qyaA1 SER 20 H 0.00 0.17 0.18 -0.55 8.46 8.26 1qyaA1 SER 20 HA -0.01 0.23 0.77 -0.75 4.49 4.72 1qyaA1 SER 20 HB2 0.16 0.01 0.05 -0.04 3.95 4.13 1qyaA1 SER 20 HB3 0.15 0.04 0.10 -0.04 3.93 4.18 1qyaA1 ALA 21 H -0.22 0.82 0.53 -0.55 8.40 8.99 1qyaA1 ALA 21 HA -0.22 0.16 0.84 -0.75 4.34 4.37 1qyaA1 ALA 21 HB3 -0.05 -0.02 -0.01 -0.04 1.41 1.30 1qyaA1 GLY 22 H -0.35 0.40 0.44 -0.55 8.43 8.37 1qyaA1 GLY 22 HA2 -0.34 0.35 1.12 -0.51 4.01 4.62 1qyaA1 GLY 22 HA3 -0.08 0.01 0.45 -0.51 4.01 3.88 1qyaA1 VAL 23 H -0.04 0.58 0.37 -0.55 8.24 8.61 1qyaA1 VAL 23 HA -0.16 0.17 0.86 -0.75 4.13 4.24 1qyaA1 VAL 23 HB -0.05 -0.03 0.07 -0.04 2.12 2.07 1qyaA1 VAL 23 HG13 -0.18 -0.00 -0.17 -0.04 0.97 0.58 1qyaA1 VAL 23 HG23 -0.14 0.03 -0.39 -0.04 0.95 0.40 1qyaA1 VAL 24 H -0.20 0.73 0.37 -0.55 8.24 8.59 1qyaA1 VAL 24 HA 0.23 0.39 1.11 -0.75 4.13 5.11 1qyaA1 VAL 24 HB -0.46 -0.03 0.15 -0.04 2.12 1.73 1qyaA1 VAL 24 HG13 0.33 0.01 -0.15 -0.04 0.97 1.11 1qyaA1 VAL 24 HG23 0.13 -0.02 -0.12 -0.04 0.95 0.91 1qyaA1 PHE 25 H 0.32 0.50 0.19 -0.55 8.34 8.80 1qyaA1 PHE 25 HA 0.06 -0.02 0.82 -0.75 4.62 4.73 1qyaA1 PHE 25 HB2 -0.05 -0.03 -0.36 -0.04 3.15 2.67 1qyaA1 PHE 25 HB3 0.05 0.03 -0.08 -0.04 3.06 3.02 1qyaA1 PHE 25 HD2 -0.04 0.00 -0.03 -0.04 7.28 7.17 1qyaA1 PHE 25 HE2 -0.05 -0.00 -0.10 -0.04 7.38 7.20 1qyaA1 PHE 25 HZ -0.04 0.01 -0.07 -0.04 7.32 7.18 1qyaA1 PRO 26 HA 0.19 0.17 0.52 -0.51 4.44 4.80 1qyaA1 PRO 26 HB2 -0.03 -0.16 0.02 -0.04 2.28 2.06 1qyaA1 PRO 26 HB3 -0.19 0.06 0.10 -0.04 2.02 1.94 1qyaA1 PRO 26 HG2 -0.10 0.09 -0.02 -0.04 2.03 1.95 1qyaA1 PRO 26 HG3 -0.30 0.08 -0.01 -0.04 2.03 1.77 1qyaA1 PRO 26 HD2 -0.08 0.02 -0.27 -0.04 3.68 3.31 1qyaA1 PRO 26 HD3 -0.36 0.26 0.11 -0.04 3.65 3.62 1qyaA1 ALA 27 H 0.16 0.50 0.24 -0.55 8.40 8.75 1qyaA1 ALA 27 HA 0.11 0.19 0.73 -0.75 4.34 4.62 1qyaA1 ALA 27 HB3 0.25 0.04 -0.04 -0.04 1.41 1.62 1qyaA1 ASP 28 H 0.04 0.18 -0.14 -0.55 8.40 7.93 1qyaA1 ASP 28 HA 0.04 0.06 0.24 -0.75 4.63 4.21 1qyaA1 ASP 28 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 1qyaA1 ASP 28 HB3 0.01 0.04 0.03 -0.04 2.70 2.73 1qyaA1 ASN 29 H -0.01 0.11 -0.30 -0.55 8.53 7.78 1qyaA1 ASN 29 HA -0.03 0.22 0.75 -0.75 4.76 4.94 1qyaA1 ASN 29 HB2 -0.04 0.02 0.07 -0.04 2.88 2.89 1qyaA1 ASN 29 HB3 -0.04 -0.01 0.15 -0.04 2.79 2.85 1qyaA1 ASN 29 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 1qyaA1 ASN 29 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.66 1qyaA1 LEU 30 H -0.05 0.43 -0.33 -0.55 8.37 7.87 1qyaA1 LEU 30 HA -0.11 0.10 0.94 -0.75 4.35 4.52 1qyaA1 LEU 30 HB2 -0.16 0.08 0.03 -0.04 1.64 1.55 1qyaA1 LEU 30 HB3 -0.21 -0.06 -0.05 -0.04 1.64 1.28 1qyaA1 LEU 30 HG -0.04 -0.09 -0.18 -0.04 1.64 1.29 1qyaA1 LEU 30 HD13 0.01 0.02 -0.08 -0.04 0.93 0.84 1qyaA1 LEU 30 HD23 -0.15 0.04 -0.17 -0.04 0.89 0.57 1qyaA1 SER 31 H -0.11 0.11 0.12 -0.55 8.46 8.03 1qyaA1 SER 31 HA -0.08 0.21 0.62 -0.75 4.49 4.49 1qyaA1 SER 31 HB2 -0.07 -0.06 0.16 -0.04 3.95 3.94 1qyaA1 SER 31 HB3 -0.07 0.14 0.12 -0.04 3.93 4.08 1qyaA1 GLU 32 H -0.06 0.20 0.16 -0.55 8.60 8.36 1qyaA1 GLU 32 HA -0.13 0.14 0.40 -0.75 4.29 3.94 1qyaA1 GLU 32 HB2 0.03 0.06 0.13 -0.04 2.09 2.27 1qyaA1 GLU 32 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 1qyaA1 GLU 32 HG2 0.05 0.02 -0.19 -0.04 2.34 2.18 1qyaA1 GLU 32 HG3 0.21 -0.01 0.05 -0.04 2.34 2.55 1qyaA1 ALA 33 H -0.09 0.06 -0.16 -0.55 8.40 7.66 1qyaA1 ALA 33 HA -0.10 0.16 0.46 -0.75 4.34 4.10 1qyaA1 ALA 33 HB3 -0.06 0.03 0.04 -0.04 1.41 1.37 1qyaA1 GLN 34 H -0.17 0.04 -0.28 -0.55 8.47 7.52 1qyaA1 GLN 34 HA -0.16 0.11 0.50 -0.75 4.36 4.06 1qyaA1 GLN 34 HB2 -0.18 -0.05 0.14 -0.04 2.15 2.02 1qyaA1 GLN 34 HB3 -0.21 0.08 -0.05 -0.04 2.02 1.79 1qyaA1 GLN 34 HG2 -0.14 0.06 0.04 -0.04 2.40 2.32 1qyaA1 GLN 34 HG3 -0.12 -0.05 0.02 -0.04 2.39 2.20 1qyaA1 GLN 34 HE21 -0.10 0.05 0.04 -0.04 6.97 6.92 1qyaA1 GLN 34 HE22 -0.12 0.02 0.03 -0.04 7.69 7.58 1qyaA1 MET 35 H -0.44 0.48 -0.21 -0.55 8.47 7.75 1qyaA1 MET 35 HA -0.78 0.06 0.44 -0.75 4.52 3.49 1qyaA1 MET 35 HB2 -1.09 0.06 0.05 -0.04 2.15 1.12 1qyaA1 MET 35 HB3 -1.93 0.00 -0.08 -0.04 2.03 -0.02 1qyaA1 MET 35 HG2 -1.09 -0.03 -0.07 -0.04 2.63 1.40 1qyaA1 MET 35 HG3 -0.51 0.13 -0.16 -0.04 2.56 1.97 1qyaA1 MET 35 HE3 -0.08 -0.00 -0.22 -0.04 2.10 1.76 1qyaA1 GLN 36 H -0.53 0.42 -0.23 -0.55 8.47 7.58 1qyaA1 GLN 36 HA -0.30 0.08 0.28 -0.75 4.36 3.66 1qyaA1 GLN 36 HB2 -0.16 0.02 0.06 -0.04 2.15 2.04 1qyaA1 GLN 36 HB3 -0.12 0.04 0.09 -0.04 2.02 1.98 1qyaA1 GLN 36 HG2 0.05 -0.03 -0.08 -0.04 2.40 2.30 1qyaA1 GLN 36 HG3 0.01 0.04 -0.18 -0.04 2.39 2.22 1qyaA1 GLN 36 HE21 0.19 0.28 -0.48 -0.04 6.97 6.91 1qyaA1 GLN 36 HE22 0.07 -0.03 -0.10 -0.04 7.69 7.60 1qyaA1 LEU 37 H -0.16 0.33 -0.32 -0.55 8.37 7.66 1qyaA1 LEU 37 HA -0.02 0.07 0.38 -0.75 4.35 4.02 1qyaA1 LEU 37 HB2 -0.11 0.04 0.19 -0.04 1.64 1.72 1qyaA1 LEU 37 HB3 -0.05 -0.01 -0.09 -0.04 1.64 1.45 1qyaA1 LEU 37 HG -0.05 0.04 0.03 -0.04 1.64 1.62 1qyaA1 LEU 37 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.77 1qyaA1 LEU 37 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 1qyaA1 ILE 38 H -0.08 0.49 -0.18 -0.55 8.25 7.93 1qyaA1 ILE 38 HA 0.10 0.02 0.45 -0.75 4.18 3.99 1qyaA1 ILE 38 HB 0.19 0.07 0.13 -0.04 1.89 2.24 1qyaA1 ILE 38 HG12 -0.43 -0.03 -0.01 -0.04 1.49 0.98 1qyaA1 ILE 38 HG13 -0.20 0.02 0.04 -0.04 1.21 1.03 1qyaA1 ILE 38 HG23 0.39 -0.01 -0.17 -0.04 0.93 1.09 1qyaA1 ILE 38 HD13 -0.33 -0.02 -0.09 -0.04 0.88 0.41 1qyaA1 ALA 39 H 0.13 0.58 -0.24 -0.55 8.40 8.33 1qyaA1 ALA 39 HA 0.22 -0.08 0.26 -0.75 4.34 3.98 1qyaA1 ALA 39 HB3 0.26 0.04 -0.15 -0.04 1.41 1.51 1qyaA1 ARG 40 H 0.07 0.56 -0.15 -0.55 8.46 8.39 1qyaA1 ARG 40 HA 0.07 -0.05 0.54 -0.75 4.34 4.15 1qyaA1 ARG 40 HB2 0.05 0.25 0.23 -0.04 1.90 2.39 1qyaA1 ARG 40 HB3 0.04 0.02 0.17 -0.04 1.80 1.99 1qyaA1 ARG 40 HG2 0.04 -0.04 -0.09 -0.04 1.67 1.54 1qyaA1 ARG 40 HG3 0.05 -0.01 0.07 -0.04 1.67 1.74 1qyaA1 ARG 40 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.13 1qyaA1 ARG 40 HD3 0.03 0.01 0.03 -0.04 3.22 3.24 1qyaA1 GLU 41 H 0.09 0.48 -0.23 -0.55 8.60 8.39 1qyaA1 GLU 41 HA 0.07 -0.02 0.26 -0.75 4.29 3.85 1qyaA1 GLU 41 HB2 0.10 0.05 0.11 -0.04 2.09 2.31 1qyaA1 GLU 41 HB3 0.19 0.05 0.13 -0.04 1.99 2.32 1qyaA1 GLU 41 HG2 0.20 -0.07 -0.05 -0.04 2.34 2.38 1qyaA1 GLU 41 HG3 0.15 0.00 -0.17 -0.04 2.34 2.28 1qyaA1 LEU 42 H 0.12 0.56 -0.08 -0.55 8.37 8.43 1qyaA1 LEU 42 HA 0.02 0.04 0.51 -0.75 4.35 4.16 1qyaA1 LEU 42 HB2 0.10 0.03 0.04 -0.04 1.64 1.77 1qyaA1 LEU 42 HB3 -0.11 -0.09 0.03 -0.04 1.64 1.43 1qyaA1 LEU 42 HG 0.28 0.18 0.02 -0.04 1.64 2.08 1qyaA1 LEU 42 HD13 0.25 -0.03 -0.08 -0.04 0.93 1.03 1qyaA1 LEU 42 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.91 1qyaA1 GLY 43 H 0.02 0.50 -0.24 -0.55 8.43 8.16 1qyaA1 GLY 43 HA2 0.02 0.06 0.28 -0.51 4.01 3.86 1qyaA1 GLY 43 HA3 -0.03 0.02 0.19 -0.51 4.01 3.68 1qyaA1 HIS 44 H -0.26 0.00 -0.48 -0.55 8.41 7.14 1qyaA1 HIS 44 HA 0.05 0.09 0.52 -0.75 4.63 4.54 1qyaA1 HIS 44 HB2 0.04 -0.01 -0.22 -0.04 3.26 3.03 1qyaA1 HIS 44 HB3 0.04 0.06 0.06 -0.04 3.20 3.33 1qyaA1 HIS 44 HD2 -0.12 0.01 -0.16 -0.04 6.97 6.65 1qyaA1 HIS 44 HE1 -0.20 -0.01 -0.02 -0.04 7.75 7.48 1qyaA1 SER 45 H 0.20 0.16 0.19 -0.55 8.46 8.46 1qyaA1 SER 45 HA 0.13 0.09 0.45 -0.75 4.49 4.40 1qyaA1 SER 45 HB2 0.15 -0.03 0.07 -0.04 3.95 4.10 1qyaA1 SER 45 HB3 0.12 0.03 0.16 -0.04 3.93 4.20 1qyaA1 GLU 46 H 0.19 0.15 -0.11 -0.55 8.60 8.29 1qyaA1 GLU 46 HA 0.13 0.32 0.52 -0.75 4.29 4.50 1qyaA1 GLU 46 HB2 -0.23 -0.08 0.01 -0.04 2.09 1.75 1qyaA1 GLU 46 HB3 -0.01 -0.05 -0.09 -0.04 1.99 1.80 1qyaA1 GLU 46 HG2 0.04 0.10 -0.07 -0.04 2.34 2.37 1qyaA1 GLU 46 HG3 0.05 -0.01 -0.46 -0.04 2.34 1.88 1qyaA1 THR 47 H 0.19 0.74 0.28 -0.55 8.28 8.95 1qyaA1 THR 47 HA -0.02 0.15 0.93 -0.75 4.39 4.69 1qyaA1 THR 47 HB 0.22 0.05 0.08 -0.04 4.32 4.63 1qyaA1 THR 47 HG23 -0.35 -0.02 -0.27 -0.04 1.22 0.53 1qyaA1 ALA 48 H -0.15 0.73 0.29 -0.55 8.40 8.73 1qyaA1 ALA 48 HA -0.09 0.25 0.96 -0.75 4.34 4.70 1qyaA1 ALA 48 HB3 -0.14 -0.03 0.02 -0.04 1.41 1.22 1qyaA1 PHE 49 H 0.05 0.55 0.34 -0.55 8.34 8.73 1qyaA1 PHE 49 HA 0.03 0.29 1.02 -0.75 4.62 5.21 1qyaA1 PHE 49 HB2 0.04 -0.06 0.18 -0.04 3.15 3.27 1qyaA1 PHE 49 HB3 0.02 0.01 0.03 -0.04 3.06 3.09 1qyaA1 PHE 49 HD2 0.12 0.07 -0.09 -0.04 7.28 7.33 1qyaA1 PHE 49 HE2 0.03 0.03 -0.12 -0.04 7.38 7.29 1qyaA1 PHE 49 HZ -0.04 0.02 -0.06 -0.04 7.32 7.21 1qyaA1 LEU 50 H 0.12 0.57 0.32 -0.55 8.37 8.83 1qyaA1 LEU 50 HA -0.05 0.20 0.86 -0.75 4.35 4.60 1qyaA1 LEU 50 HB2 0.12 -0.01 0.20 -0.04 1.64 1.91 1qyaA1 LEU 50 HB3 -0.10 0.05 -0.04 -0.04 1.64 1.52 1qyaA1 LEU 50 HG -0.32 -0.00 -0.09 -0.04 1.64 1.18 1qyaA1 LEU 50 HD13 -0.21 -0.04 -0.20 -0.04 0.93 0.44 1qyaA1 LEU 50 HD23 -0.86 0.04 -0.08 -0.04 0.89 -0.05 1qyaA1 LEU 51 H 0.02 0.71 0.40 -0.55 8.37 8.96 1qyaA1 LEU 51 HA 0.13 0.05 0.92 -0.75 4.35 4.70 1qyaA1 LEU 51 HB2 0.06 0.03 -0.04 -0.04 1.64 1.65 1qyaA1 LEU 51 HB3 0.08 -0.05 0.11 -0.04 1.64 1.74 1qyaA1 LEU 51 HG 0.10 -0.10 -0.68 -0.04 1.64 0.93 1qyaA1 LEU 51 HD13 0.04 0.04 -0.17 -0.04 0.93 0.80 1qyaA1 LEU 51 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.69 1qyaA1 HIS 52 H 0.18 0.09 0.17 -0.55 8.41 8.30 1qyaA1 HIS 52 HA 0.04 0.18 0.67 -0.75 4.63 4.76 1qyaA1 HIS 52 HB2 0.04 0.01 0.12 -0.04 3.26 3.39 1qyaA1 HIS 52 HB3 0.02 -0.04 0.12 -0.04 3.20 3.27 1qyaA1 HIS 52 HD2 0.02 -0.00 0.02 -0.04 6.97 6.97 1qyaA1 HIS 52 HE1 0.01 -0.03 -0.20 -0.04 7.75 7.48 1qyaA1 SER 53 H -0.28 0.35 0.10 -0.55 8.46 8.08 1qyaA1 SER 53 HA 0.09 0.19 0.85 -0.75 4.49 4.87 1qyaA1 SER 53 HB2 -0.00 -0.29 -0.16 -0.04 3.95 3.45 1qyaA1 SER 53 HB3 0.02 0.06 -0.11 -0.04 3.93 3.85 1qyaA1 ASP 54 H 0.08 0.17 0.08 -0.55 8.40 8.18 1qyaA1 ASP 54 HA 0.13 0.22 0.70 -0.75 4.63 4.93 1qyaA1 ASP 54 HB2 0.06 -0.00 0.04 -0.04 2.71 2.76 1qyaA1 ASP 54 HB3 0.06 0.04 0.15 -0.04 2.70 2.90 1qyaA1 ASP 55 H 0.02 -0.07 -0.21 -0.55 8.40 7.60 1qyaA1 ASP 55 HA -0.01 0.19 0.50 -0.75 4.63 4.56 1qyaA1 ASP 55 HB2 -0.02 0.03 0.15 -0.04 2.71 2.83 1qyaA1 ASP 55 HB3 -0.00 0.03 -0.15 -0.04 2.70 2.54 1qyaA1 SER 56 H -0.01 0.24 -0.10 -0.55 8.46 8.04 1qyaA1 SER 56 HA 0.03 0.14 0.42 -0.75 4.49 4.33 1qyaA1 SER 56 HB2 0.13 0.10 0.10 -0.04 3.95 4.24 1qyaA1 SER 56 HB3 0.05 0.12 -0.31 -0.04 3.93 3.75 1qyaA1 ASP 57 H 0.10 0.24 0.25 -0.55 8.40 8.44 1qyaA1 ASP 57 HA -0.03 0.16 0.76 -0.75 4.63 4.77 1qyaA1 ASP 57 HB2 0.07 0.01 0.21 -0.04 2.71 2.95 1qyaA1 ASP 57 HB3 0.01 0.03 0.03 -0.04 2.70 2.72 1qyaA1 VAL 58 H 0.04 0.23 0.13 -0.55 8.24 8.09 1qyaA1 VAL 58 HA -0.03 0.23 0.78 -0.75 4.13 4.36 1qyaA1 VAL 58 HB -0.06 -0.02 -0.35 -0.04 2.12 1.64 1qyaA1 VAL 58 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.66 1qyaA1 VAL 58 HG23 -0.15 0.04 0.01 -0.04 0.95 0.81 1qyaA1 ARG 59 H -0.00 0.43 0.07 -0.55 8.46 8.40 1qyaA1 ARG 59 HA 0.01 0.42 0.96 -0.75 4.34 4.97 1qyaA1 ARG 59 HB2 0.02 -0.05 -0.08 -0.04 1.90 1.76 1qyaA1 ARG 59 HB3 0.01 0.01 -0.05 -0.04 1.80 1.73 1qyaA1 ARG 59 HG2 0.03 -0.03 -0.12 -0.04 1.67 1.50 1qyaA1 ARG 59 HG3 0.03 -0.03 -0.38 -0.04 1.67 1.25 1qyaA1 ARG 59 HD2 0.03 -0.05 -0.05 -0.04 3.22 3.12 1qyaA1 ARG 59 HD3 0.06 0.10 0.08 -0.04 3.22 3.43 1qyaA1 ILE 60 H -0.05 0.46 0.30 -0.55 8.25 8.41 1qyaA1 ILE 60 HA -0.14 0.38 1.06 -0.75 4.18 4.73 1qyaA1 ILE 60 HB -0.25 -0.06 -0.02 -0.04 1.89 1.52 1qyaA1 ILE 60 HG12 -0.20 0.09 -0.30 -0.04 1.49 1.05 1qyaA1 ILE 60 HG13 -0.11 -0.02 -0.46 -0.04 1.21 0.58 1qyaA1 ILE 60 HG23 -0.61 0.01 -0.18 -0.04 0.93 0.10 1qyaA1 ILE 60 HD13 -0.30 -0.01 -0.17 -0.04 0.88 0.36 1qyaA1 ARG 61 H -0.11 0.55 0.34 -0.55 8.46 8.69 1qyaA1 ARG 61 HA -0.12 0.10 0.93 -0.75 4.34 4.50 1qyaA1 ARG 61 HB2 0.17 0.02 0.11 -0.04 1.90 2.16 1qyaA1 ARG 61 HB3 0.05 0.04 0.03 -0.04 1.80 1.88 1qyaA1 ARG 61 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.58 1qyaA1 ARG 61 HG3 0.01 -0.02 -0.23 -0.04 1.67 1.39 1qyaA1 ARG 61 HD2 0.03 0.00 -0.06 -0.04 3.22 3.15 1qyaA1 ARG 61 HD3 0.09 0.03 -0.05 -0.04 3.22 3.25 1qyaA1 TYR 62 H -0.01 0.27 0.21 -0.55 8.29 8.20 1qyaA1 TYR 62 HA 0.14 0.34 0.97 -0.75 4.56 5.26 1qyaA1 TYR 62 HB2 -0.09 0.11 -0.13 -0.04 3.06 2.91 1qyaA1 TYR 62 HB3 -0.03 0.02 -0.11 -0.04 2.98 2.81 1qyaA1 TYR 62 HD2 -0.08 0.05 -0.21 -0.04 7.15 6.86 1qyaA1 TYR 62 HE2 -0.08 0.01 -0.29 -0.04 6.85 6.45 1qyaA1 PHE 63 H 0.40 0.62 0.33 -0.55 8.34 9.13 1qyaA1 PHE 63 HA 0.11 0.09 0.94 -0.75 4.62 5.01 1qyaA1 PHE 63 HB2 0.31 -0.02 0.00 -0.04 3.15 3.40 1qyaA1 PHE 63 HB3 0.12 0.24 -0.11 -0.04 3.06 3.28 1qyaA1 PHE 63 HD2 0.10 0.05 -0.35 -0.04 7.28 7.04 1qyaA1 PHE 63 HE2 -0.11 -0.03 -0.10 -0.04 7.38 7.10 1qyaA1 PHE 63 HZ -0.10 -0.06 -0.02 -0.04 7.32 7.09 1qyaA1 THR 64 H 0.15 0.54 0.27 -0.55 8.28 8.69 1qyaA1 THR 64 HA 0.15 0.33 0.68 -0.75 4.39 4.80 1qyaA1 THR 64 HB 0.10 0.14 0.25 -0.04 4.32 4.77 1qyaA1 THR 64 HG23 0.07 0.03 0.06 -0.04 1.22 1.34 1qyaA1 PRO 65 HA 0.11 0.06 0.10 -0.51 4.44 4.20 1qyaA1 PRO 65 HB2 0.07 -0.04 -0.02 -0.04 2.28 2.25 1qyaA1 PRO 65 HB3 0.07 0.07 0.11 -0.04 2.02 2.22 1qyaA1 PRO 65 HG2 0.08 0.03 -0.04 -0.04 2.03 2.05 1qyaA1 PRO 65 HG3 0.09 0.15 -0.10 -0.04 2.03 2.14 1qyaA1 PRO 65 HD2 0.10 0.01 0.17 -0.04 3.68 3.91 1qyaA1 PRO 65 HD3 0.12 0.32 0.16 -0.04 3.65 4.20 1qyaA1 THR 66 H 0.10 -0.04 -0.38 -0.55 8.28 7.42 1qyaA1 THR 66 HA 0.07 0.23 0.88 -0.75 4.39 4.82 1qyaA1 THR 66 HB 0.05 -0.02 -0.00 -0.04 4.32 4.32 1qyaA1 THR 66 HG23 0.05 0.00 -0.14 -0.04 1.22 1.09 1qyaA1 VAL 67 H 0.12 0.08 0.02 -0.55 8.24 7.92 1qyaA1 VAL 67 HA 0.12 0.13 0.76 -0.75 4.13 4.38 1qyaA1 VAL 67 HB 0.05 0.04 -0.27 -0.04 2.12 1.90 1qyaA1 VAL 67 HG13 0.03 0.00 -0.14 -0.04 0.97 0.82 1qyaA1 VAL 67 HG23 0.02 0.04 0.10 -0.04 0.95 1.07 1qyaA1 GLU 68 H 0.01 0.09 0.18 -0.55 8.60 8.33 1qyaA1 GLU 68 HA -0.52 0.17 0.94 -0.75 4.29 4.12 1qyaA1 GLU 68 HB2 -0.52 -0.05 0.16 -0.04 2.09 1.64 1qyaA1 GLU 68 HB3 -0.20 -0.04 0.13 -0.04 1.99 1.83 1qyaA1 GLU 68 HG2 -0.29 0.02 -0.04 -0.04 2.34 1.98 1qyaA1 GLU 68 HG3 -0.89 0.35 0.27 -0.04 2.34 2.02 1qyaA1 VAL 69 H -0.18 0.53 0.25 -0.55 8.24 8.29 1qyaA1 VAL 69 HA -0.08 0.16 0.73 -0.75 4.13 4.18 1qyaA1 VAL 69 HB -0.06 0.06 0.10 -0.04 2.12 2.18 1qyaA1 VAL 69 HG13 -0.01 0.00 -0.22 -0.04 0.97 0.70 1qyaA1 VAL 69 HG23 -0.00 -0.02 -0.20 -0.04 0.95 0.69 1qyaA1 PRO 70 HA -0.04 0.09 0.84 -0.51 4.44 4.83 1qyaA1 PRO 70 HB2 -0.12 0.13 -0.04 -0.04 2.28 2.21 1qyaA1 PRO 70 HB3 -0.08 0.00 0.07 -0.04 2.02 1.98 1qyaA1 PRO 70 HG2 -0.16 0.08 0.04 -0.04 2.03 1.94 1qyaA1 PRO 70 HG3 -0.10 0.04 0.01 -0.04 2.03 1.94 1qyaA1 PRO 70 HD2 -0.13 0.11 0.16 -0.04 3.68 3.78 1qyaA1 PRO 70 HD3 -0.10 0.14 0.20 -0.04 3.65 3.85 1qyaA1 ILE 71 H -0.11 0.11 0.03 -0.55 8.25 7.73 1qyaA1 ILE 71 HA -0.79 0.03 0.23 -0.75 4.18 2.91 1qyaA1 ILE 71 HB -0.19 0.03 0.02 -0.04 1.89 1.71 1qyaA1 ILE 71 HG12 -0.13 0.08 -0.05 -0.04 1.49 1.35 1qyaA1 ILE 71 HG13 -0.13 -0.03 -0.04 -0.04 1.21 0.97 1qyaA1 ILE 71 HG23 -0.15 0.02 -0.04 -0.04 0.93 0.72 1qyaA1 ILE 71 HD13 -0.09 0.00 -0.07 -0.04 0.88 0.68 1qyaA1 HIS 74 HA 0.07 -0.07 0.20 -0.75 4.63 4.07 1qyaA1 HIS 74 HB2 0.08 0.01 0.01 -0.04 3.26 3.33 1qyaA1 HIS 74 HB3 0.24 0.06 0.09 -0.04 3.20 3.55 1qyaA1 HIS 74 HD2 0.04 -0.03 0.01 -0.04 6.97 6.95 1qyaA1 HIS 74 HE1 0.01 0.28 0.00 -0.04 7.75 8.00 1qyaA1 ALA 75 H -0.47 0.29 0.10 -0.55 8.40 7.77 1qyaA1 ALA 75 HA -0.13 0.12 0.50 -0.75 4.34 4.07 1qyaA1 ALA 75 HB3 -0.10 0.04 -0.06 -0.04 1.41 1.25 1qyaA1 THR 76 H -0.10 0.17 -0.15 -0.55 8.28 7.66 1qyaA1 THR 76 HA 0.22 0.10 0.44 -0.75 4.39 4.40 1qyaA1 THR 76 HB -0.01 -0.02 -0.09 -0.04 4.32 4.16 1qyaA1 THR 76 HG23 0.14 0.03 -0.18 -0.04 1.22 1.16 1qyaA1 VAL 77 H -0.07 0.13 -0.30 -0.55 8.24 7.45 1qyaA1 VAL 77 HA -0.05 0.06 0.32 -0.75 4.13 3.70 1qyaA1 VAL 77 HB -0.44 0.15 0.05 -0.04 2.12 1.84 1qyaA1 VAL 77 HG13 -0.36 0.00 -0.22 -0.04 0.97 0.35 1qyaA1 VAL 77 HG23 -0.22 -0.01 -0.07 -0.04 0.95 0.62 1qyaA1 ALA 78 H -0.12 0.41 -0.32 -0.55 8.40 7.82 1qyaA1 ALA 78 HA -0.12 0.00 0.24 -0.75 4.34 3.71 1qyaA1 ALA 78 HB3 -0.11 0.05 -0.04 -0.04 1.41 1.27 1qyaA1 ALA 79 H -0.07 0.54 -0.29 -0.55 8.40 8.04 1qyaA1 ALA 79 HA -0.23 0.02 0.30 -0.75 4.34 3.68 1qyaA1 ALA 79 HB3 -0.20 0.02 0.02 -0.04 1.41 1.20 1qyaA1 HIS 80 H 0.00 0.50 -0.24 -0.55 8.41 8.13 1qyaA1 HIS 80 HA -0.20 0.04 0.36 -0.75 4.63 4.07 1qyaA1 HIS 80 HB2 -0.09 0.09 0.01 -0.04 3.26 3.23 1qyaA1 HIS 80 HB3 -0.13 -0.02 -0.10 -0.04 3.20 2.91 1qyaA1 HIS 80 HD2 -0.04 0.15 -0.09 -0.04 6.97 6.94 1qyaA1 HIS 80 HE1 -0.07 -0.01 -0.19 -0.04 7.75 7.44 1qyaA1 TYR 81 H 0.05 0.59 -0.23 -0.55 8.29 8.14 1qyaA1 TYR 81 HA -0.18 0.02 0.44 -0.75 4.56 4.09 1qyaA1 TYR 81 HB2 -0.10 0.04 -0.03 -0.04 3.06 2.92 1qyaA1 TYR 81 HB3 -0.14 0.08 0.03 -0.04 2.98 2.90 1qyaA1 TYR 81 HD2 -0.05 0.03 -0.20 -0.04 7.15 6.88 1qyaA1 TYR 81 HE2 0.05 -0.04 0.04 -0.04 6.85 6.86 1qyaA1 VAL 82 H -0.10 0.62 -0.20 -0.55 8.24 8.01 1qyaA1 VAL 82 HA -0.28 0.01 0.26 -0.75 4.13 3.37 1qyaA1 VAL 82 HB -0.39 0.12 0.08 -0.04 2.12 1.88 1qyaA1 VAL 82 HG13 -1.01 -0.01 -0.21 -0.04 0.97 -0.30 1qyaA1 VAL 82 HG23 -0.25 0.02 -0.05 -0.04 0.95 0.63 1qyaA1 ARG 83 H -0.38 0.49 -0.26 -0.55 8.46 7.77 1qyaA1 ARG 83 HA -0.49 0.02 0.31 -0.75 4.34 3.43 1qyaA1 ARG 83 HB2 -0.53 0.13 0.06 -0.04 1.90 1.53 1qyaA1 ARG 83 HB3 -0.31 0.04 0.04 -0.04 1.80 1.52 1qyaA1 ARG 83 HG2 -0.25 -0.01 -0.15 -0.04 1.67 1.21 1qyaA1 ARG 83 HG3 -0.57 -0.01 -0.03 -0.04 1.67 1.02 1qyaA1 ARG 83 HD2 -0.44 -0.02 -0.10 -0.04 3.22 2.62 1qyaA1 ARG 83 HD3 -0.26 -0.03 -0.12 -0.04 3.22 2.76 1qyaA1 ALA 84 H -0.37 0.60 -0.24 -0.55 8.40 7.84 1qyaA1 ALA 84 HA -0.36 -0.07 0.40 -0.75 4.34 3.55 1qyaA1 ALA 84 HB3 -0.93 0.03 0.02 -0.04 1.41 0.50 1qyaA1 LYS 85 H -0.52 0.50 -0.25 -0.55 8.42 7.60 1qyaA1 LYS 85 HA -0.19 0.03 0.32 -0.75 4.32 3.73 1qyaA1 LYS 85 HB2 -0.29 0.08 0.14 -0.04 1.87 1.76 1qyaA1 LYS 85 HB3 -0.12 -0.02 -0.04 -0.04 1.79 1.58 1qyaA1 LYS 85 HG2 -0.48 -0.04 -0.04 -0.04 1.46 0.87 1qyaA1 LYS 85 HG3 -0.42 -0.07 -0.05 -0.04 1.46 0.88 1qyaA1 LYS 85 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 1qyaA1 LYS 85 HD3 0.07 0.03 0.00 -0.04 1.68 1.74 1qyaA1 LYS 85 HE2 -0.05 -0.07 0.03 -0.04 2.99 2.86 1qyaA1 LYS 85 HE3 0.12 -0.05 0.03 -0.04 2.99 3.06 1qyaA1 VAL 86 H -0.20 0.53 -0.10 -0.55 8.24 7.92 1qyaA1 VAL 86 HA -0.01 0.03 0.31 -0.75 4.13 3.71 1qyaA1 VAL 86 HB 0.02 0.02 0.09 -0.04 2.12 2.21 1qyaA1 VAL 86 HG13 0.19 -0.01 -0.14 -0.04 0.97 0.97 1qyaA1 VAL 86 HG23 -0.03 0.02 -0.01 -0.04 0.95 0.89 1qyaA1 LEU 87 H -0.09 0.51 -0.12 -0.55 8.37 8.12 1qyaA1 LEU 87 HA 0.02 0.10 0.59 -0.75 4.35 4.30 1qyaA1 LEU 87 HB2 -0.08 0.06 0.02 -0.04 1.64 1.60 1qyaA1 LEU 87 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 1qyaA1 LEU 87 HG -0.00 0.06 0.03 -0.04 1.64 1.69 1qyaA1 LEU 87 HD13 -0.01 -0.03 -0.05 -0.04 0.93 0.79 1qyaA1 LEU 87 HD23 0.12 -0.00 -0.08 -0.04 0.89 0.88 1qyaA1 GLY 88 H -0.06 0.31 -0.43 -0.55 8.43 7.70 1qyaA1 GLY 88 HA2 0.05 0.05 0.28 -0.51 4.01 3.88 1qyaA1 GLY 88 HA3 0.02 -0.01 0.43 -0.51 4.01 3.94 1qyaA1 LEU 89 H -0.10 0.27 -0.00 -0.55 8.37 7.99 1qyaA1 LEU 89 HA -0.00 0.02 0.28 -0.75 4.35 3.89 1qyaA1 LEU 89 HB2 -0.18 -0.03 0.04 -0.04 1.64 1.43 1qyaA1 LEU 89 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.53 1qyaA1 LEU 89 HG -0.12 0.06 -0.08 -0.04 1.64 1.45 1qyaA1 LEU 89 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.60 1qyaA1 LEU 89 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 1qyaA1 GLY 90 H 0.02 0.03 0.03 -0.55 8.43 7.96 1qyaA1 GLY 90 HA2 0.05 0.20 0.71 -0.51 4.01 4.45 1qyaA1 GLY 90 HA3 0.01 -0.02 0.33 -0.51 4.01 3.82 1qyaA1 ASN 91 H -0.01 0.14 0.10 -0.55 8.53 8.21 1qyaA1 ASN 91 HA -0.03 0.32 0.74 -0.75 4.76 5.03 1qyaA1 ASN 91 HB2 -0.03 -0.03 0.27 -0.04 2.88 3.05 1qyaA1 ASN 91 HB3 -0.04 0.03 0.16 -0.04 2.79 2.90 1qyaA1 ASN 91 HD21 -0.08 0.09 0.10 -0.04 7.03 7.10 1qyaA1 ASN 91 HD22 -0.04 -0.00 0.10 -0.04 7.74 7.76 1qyaA1 CYS 92 H -0.03 0.48 0.35 -0.55 8.50 8.75 1qyaA1 CYS 92 HA -0.02 0.15 0.90 -0.75 4.58 4.86 1qyaA1 CYS 92 HB2 -0.01 0.01 0.05 -0.04 2.97 2.98 1qyaA1 CYS 92 HB3 -0.01 -0.04 -0.40 -0.04 2.97 2.49 1qyaA1 THR 93 H -0.02 0.19 0.20 -0.55 8.28 8.10 1qyaA1 THR 93 HA -0.16 0.25 1.10 -0.75 4.39 4.83 1qyaA1 THR 93 HB 0.00 -0.03 0.13 -0.04 4.32 4.38 1qyaA1 THR 93 HG23 -0.32 0.01 -0.06 -0.04 1.22 0.81 1qyaA1 ILE 94 H -0.30 0.89 0.42 -0.55 8.25 8.71 1qyaA1 ILE 94 HA -0.01 0.09 0.87 -0.75 4.18 4.39 1qyaA1 ILE 94 HB -0.15 0.02 -0.05 -0.04 1.89 1.67 1qyaA1 ILE 94 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 1qyaA1 ILE 94 HG13 -0.03 0.09 -0.43 -0.04 1.21 0.81 1qyaA1 ILE 94 HG23 0.06 -0.02 -0.23 -0.04 0.93 0.69 1qyaA1 ILE 94 HD13 -0.03 0.00 -0.19 -0.04 0.88 0.63 1qyaA1 TRP 95 H 0.21 0.13 0.22 -0.55 7.97 7.99 1qyaA1 TRP 95 HA 0.01 0.33 1.06 -0.75 4.62 5.27 1qyaA1 TRP 95 HB2 0.00 -0.10 0.16 -0.04 3.23 3.25 1qyaA1 TRP 95 HB3 0.02 0.08 -0.02 -0.04 3.23 3.27 1qyaA1 TRP 95 HD1 -0.01 -0.01 -0.12 -0.04 7.22 7.04 1qyaA1 TRP 95 HE1 -0.01 0.00 -0.11 -0.04 10.20 10.04 1qyaA1 TRP 95 HE3 0.02 0.01 -0.32 -0.04 7.59 7.26 1qyaA1 TRP 95 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.32 1qyaA1 TRP 95 HZ3 -0.02 0.11 -0.16 -0.04 7.13 7.02 1qyaA1 TRP 95 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.10 1qyaA1 GLN 96 H 0.21 0.65 0.34 -0.55 8.47 9.12 1qyaA1 GLN 96 HA 0.14 0.24 0.97 -0.75 4.36 4.95 1qyaA1 GLN 96 HB2 0.19 -0.04 -0.03 -0.04 2.15 2.24 1qyaA1 GLN 96 HB3 0.13 0.01 0.16 -0.04 2.02 2.28 1qyaA1 GLN 96 HG2 0.04 -0.04 -0.35 -0.04 2.40 2.01 1qyaA1 GLN 96 HG3 0.08 0.12 -0.00 -0.04 2.39 2.55 1qyaA1 GLN 96 HE21 0.36 -0.10 -0.09 -0.04 6.97 7.09 1qyaA1 GLN 96 HE22 0.13 0.05 -0.10 -0.04 7.69 7.74 1qyaA1 THR 97 H 0.08 0.48 0.34 -0.55 8.28 8.64 1qyaA1 THR 97 HA 0.10 0.26 0.81 -0.75 4.39 4.81 1qyaA1 THR 97 HB 0.04 -0.08 0.02 -0.04 4.32 4.26 1qyaA1 THR 97 HG23 0.05 0.03 -0.06 -0.04 1.22 1.19 1qyaA1 SER 98 H 0.03 0.46 0.18 -0.55 8.46 8.59 1qyaA1 SER 98 HA 0.01 0.04 0.41 -0.75 4.49 4.19 1qyaA1 SER 98 HB2 0.06 0.09 0.27 -0.04 3.95 4.32 1qyaA1 SER 98 HB3 0.03 0.07 0.08 -0.04 3.93 4.06 1qyaA1 LEU 99 H 0.00 0.16 0.10 -0.55 8.37 8.09 1qyaA1 LEU 99 HA 0.00 0.07 0.19 -0.75 4.35 3.85 1qyaA1 LEU 99 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 1qyaA1 LEU 99 HB3 -0.02 0.05 0.08 -0.04 1.64 1.71 1qyaA1 LEU 99 HG -0.03 -0.00 0.12 -0.04 1.64 1.69 1qyaA1 LEU 99 HD13 -0.06 0.02 0.02 -0.04 0.93 0.86 1qyaA1 LEU 99 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 1qyaA1 LYS 102 HA 0.27 0.09 0.35 -0.75 4.32 4.28 1qyaA1 LYS 102 HB2 0.06 -0.03 0.11 -0.04 1.87 1.97 1qyaA1 LYS 102 HB3 0.11 -0.02 0.13 -0.04 1.79 1.96 1qyaA1 LYS 102 HG2 0.06 -0.03 -0.11 -0.04 1.46 1.34 1qyaA1 LYS 102 HG3 0.13 -0.01 -0.05 -0.04 1.46 1.49 1qyaA1 LYS 102 HD2 -0.27 0.02 -0.01 -0.04 1.69 1.39 1qyaA1 LYS 102 HD3 -0.10 -0.01 0.01 -0.04 1.68 1.55 1qyaA1 LYS 102 HE2 -0.22 -0.00 0.01 -0.04 2.99 2.73 1qyaA1 LYS 102 HE3 -0.27 0.00 -0.00 -0.04 2.99 2.68 1qyaA1 HIS 103 H 0.40 0.52 0.34 -0.55 8.41 9.12 1qyaA1 HIS 103 HA 0.09 0.19 0.93 -0.75 4.63 5.09 1qyaA1 HIS 103 HB2 0.06 -0.10 0.14 -0.04 3.26 3.33 1qyaA1 HIS 103 HB3 -0.01 0.04 -0.00 -0.04 3.20 3.18 1qyaA1 HIS 103 HD2 -0.01 0.00 -0.03 -0.04 6.97 6.89 1qyaA1 HIS 103 HE1 0.02 0.02 -0.14 -0.04 7.75 7.61 1qyaA1 ARG 104 H -0.11 0.22 0.24 -0.55 8.46 8.25 1qyaA1 ARG 104 HA -1.11 0.14 0.69 -0.75 4.34 3.30 1qyaA1 ARG 104 HB2 -0.51 0.04 0.14 -0.04 1.90 1.52 1qyaA1 ARG 104 HB3 -0.34 -0.06 0.18 -0.04 1.80 1.54 1qyaA1 ARG 104 HG2 -0.58 -0.00 -0.13 -0.04 1.67 0.92 1qyaA1 ARG 104 HG3 -1.74 0.02 0.02 -0.04 1.67 -0.07 1qyaA1 ARG 104 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.11 1qyaA1 ARG 104 HD3 -0.16 -0.02 -0.03 -0.04 3.22 2.97 1qyaA1 VAL 105 H -0.57 0.75 0.51 -0.55 8.24 8.38 1qyaA1 VAL 105 HA -0.27 0.30 1.11 -0.75 4.13 4.51 1qyaA1 VAL 105 HB -0.38 -0.03 0.07 -0.04 2.12 1.74 1qyaA1 VAL 105 HG13 -0.53 -0.01 -0.17 -0.04 0.97 0.22 1qyaA1 VAL 105 HG23 -0.41 0.00 -0.20 -0.04 0.95 0.30 1qyaA1 THR 106 H -0.18 0.62 0.42 -0.55 8.28 8.59 1qyaA1 THR 106 HA -0.16 0.26 1.14 -0.75 4.39 4.88 1qyaA1 THR 106 HB -0.09 -0.10 0.08 -0.04 4.32 4.18 1qyaA1 THR 106 HG23 -0.07 0.02 -0.08 -0.04 1.22 1.05 1qyaA1 ILE 107 H -0.08 0.71 0.35 -0.55 8.25 8.69 1qyaA1 ILE 107 HA -0.02 0.23 1.03 -0.75 4.18 4.67 1qyaA1 ILE 107 HB -0.04 -0.01 0.12 -0.04 1.89 1.92 1qyaA1 ILE 107 HG12 -0.08 0.03 -0.19 -0.04 1.49 1.21 1qyaA1 ILE 107 HG13 -0.11 -0.08 -0.35 -0.04 1.21 0.63 1qyaA1 ILE 107 HG23 0.04 -0.00 -0.18 -0.04 0.93 0.75 1qyaA1 ILE 107 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.61 1qyaA1 GLU 108 H 0.02 0.66 0.34 -0.55 8.60 9.07 1qyaA1 GLU 108 HA -0.11 0.12 0.89 -0.75 4.29 4.43 1qyaA1 GLU 108 HB2 -0.12 -0.06 0.06 -0.04 2.09 1.93 1qyaA1 GLU 108 HB3 -0.31 0.01 -0.05 -0.04 1.99 1.60 1qyaA1 GLU 108 HG2 -0.06 0.05 -0.12 -0.04 2.34 2.17 1qyaA1 GLU 108 HG3 -0.04 -0.04 -0.40 -0.04 2.34 1.82 1qyaA1 LYS 109 H -0.24 0.17 0.05 -0.55 8.42 7.85 1qyaA1 LYS 109 HA -0.51 0.38 1.01 -0.75 4.32 4.44 1qyaA1 LYS 109 HB2 -0.29 0.10 -0.18 -0.04 1.87 1.46 1qyaA1 LYS 109 HB3 -0.22 -0.09 0.09 -0.04 1.79 1.54 1qyaA1 LYS 109 HG2 -0.38 -0.16 -0.25 -0.04 1.46 0.63 1qyaA1 LYS 109 HG3 -1.13 0.09 -0.19 -0.04 1.46 0.19 1qyaA1 LYS 109 HD2 -0.13 0.22 -0.06 -0.04 1.69 1.68 1qyaA1 LYS 109 HD3 -0.15 -0.09 -0.05 -0.04 1.68 1.35 1qyaA1 LYS 109 HE2 -0.19 -0.21 -0.06 -0.04 2.99 2.48 1qyaA1 LYS 109 HE3 -0.16 0.12 -0.10 -0.04 2.99 2.81 1qyaA1 HIS 110 H -0.16 0.51 0.14 -0.55 8.41 8.35 1qyaA1 HIS 110 HA -0.08 0.13 0.80 -0.75 4.63 4.72 1qyaA1 HIS 110 HB2 -0.04 0.02 -0.09 -0.04 3.26 3.12 1qyaA1 HIS 110 HB3 -0.04 0.02 0.06 -0.04 3.20 3.19 1qyaA1 HIS 110 HD2 -0.02 0.02 -0.12 -0.04 6.97 6.81 1qyaA1 HIS 110 HE1 0.01 -0.02 -0.18 -0.04 7.75 7.52 1qyaA1 ASN 111 H -0.00 0.16 0.08 -0.55 8.53 8.23 1qyaA1 ASN 111 HA -0.01 0.03 0.31 -0.75 4.76 4.34 1qyaA1 ASN 111 HB2 0.02 0.13 -0.28 -0.04 2.88 2.71 1qyaA1 ASN 111 HB3 0.00 0.04 0.19 -0.04 2.79 2.98 1qyaA1 ASN 111 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.97 1qyaA1 ASN 111 HD22 0.00 0.03 -0.00 -0.04 7.74 7.73 1qyaA1 ASP 112 H -0.10 0.04 -0.16 -0.55 8.40 7.64 1qyaA1 ASP 112 HA -0.16 0.03 0.20 -0.75 4.63 3.94 1qyaA1 ASP 112 HB2 -0.02 0.03 -0.21 -0.04 2.71 2.47 1qyaA1 ASP 112 HB3 -0.02 0.03 0.24 -0.04 2.70 2.91 1qyaA1 ASP 113 H -0.12 0.29 -0.51 -0.55 8.40 7.52 1qyaA1 ASP 113 HA 0.00 0.17 0.76 -0.75 4.63 4.82 1qyaA1 ASP 113 HB2 0.04 0.08 -0.06 -0.04 2.71 2.72 1qyaA1 ASP 113 HB3 0.09 -0.03 -0.03 -0.04 2.70 2.70 1qyaA1 TYR 114 H 0.30 0.19 0.20 -0.55 8.29 8.43 1qyaA1 TYR 114 HA -0.01 0.34 1.11 -0.75 4.56 5.24 1qyaA1 TYR 114 HB2 -0.31 -0.05 0.05 -0.04 3.06 2.71 1qyaA1 TYR 114 HB3 -0.07 0.01 -0.08 -0.04 2.98 2.80 1qyaA1 TYR 114 HD2 -0.24 -0.01 -0.22 -0.04 7.15 6.63 1qyaA1 TYR 114 HE2 -0.13 0.10 -0.27 -0.04 6.85 6.51 1qyaA1 ARG 115 H 0.13 0.68 0.38 -0.55 8.46 9.09 1qyaA1 ARG 115 HA 0.16 0.22 0.83 -0.75 4.34 4.80 1qyaA1 ARG 115 HB2 0.29 0.01 -0.07 -0.04 1.90 2.08 1qyaA1 ARG 115 HB3 0.20 -0.03 0.06 -0.04 1.80 2.00 1qyaA1 ARG 115 HG2 0.08 -0.00 -0.30 -0.04 1.67 1.41 1qyaA1 ARG 115 HG3 0.10 -0.02 -0.12 -0.04 1.67 1.60 1qyaA1 ARG 115 HD2 0.16 0.01 -0.13 -0.04 3.22 3.21 1qyaA1 ARG 115 HD3 0.07 -0.03 -0.16 -0.04 3.22 3.06 1qyaA1 ILE 116 H 0.07 0.61 0.36 -0.55 8.25 8.73 1qyaA1 ILE 116 HA -0.01 0.29 1.00 -0.75 4.18 4.71 1qyaA1 ILE 116 HB -0.02 -0.07 0.15 -0.04 1.89 1.91 1qyaA1 ILE 116 HG12 0.13 0.02 -0.13 -0.04 1.49 1.47 1qyaA1 ILE 116 HG13 0.06 0.05 -0.11 -0.04 1.21 1.17 1qyaA1 ILE 116 HG23 -0.08 -0.00 -0.16 -0.04 0.93 0.65 1qyaA1 ILE 116 HD13 0.01 0.04 -0.36 -0.04 0.88 0.53 1qyaA1 SER 117 H -0.07 0.79 0.41 -0.55 8.46 9.04 1qyaA1 SER 117 HA -0.01 0.25 1.28 -0.75 4.49 5.25 1qyaA1 SER 117 HB2 -0.07 -0.07 0.12 -0.04 3.95 3.89 1qyaA1 SER 117 HB3 -0.05 0.03 -0.07 -0.04 3.93 3.80 1qyaA1 LEU 118 H -0.03 0.72 0.40 -0.55 8.37 8.92 1qyaA1 LEU 118 HA -0.11 0.25 1.05 -0.75 4.35 4.78 1qyaA1 LEU 118 HB2 -0.01 -0.08 0.04 -0.04 1.64 1.55 1qyaA1 LEU 118 HB3 -0.03 0.10 -0.07 -0.04 1.64 1.60 1qyaA1 LEU 118 HG -0.02 -0.01 -0.19 -0.04 1.64 1.38 1qyaA1 LEU 118 HD13 0.02 -0.04 -0.17 -0.04 0.93 0.69 1qyaA1 LEU 118 HD23 -0.13 0.03 -0.29 -0.04 0.89 0.47 1qyaA1 GLU 119 H -0.11 0.61 0.33 -0.55 8.60 8.88 1qyaA1 GLU 119 HA -0.06 0.05 0.90 -0.75 4.29 4.43 1qyaA1 GLU 119 HB2 -0.11 -0.06 0.15 -0.04 2.09 2.02 1qyaA1 GLU 119 HB3 -0.11 -0.07 0.28 -0.04 1.99 2.05 1qyaA1 GLU 119 HG2 -0.06 0.30 0.02 -0.04 2.34 2.56 1qyaA1 GLU 119 HG3 -0.06 -0.05 0.06 -0.04 2.34 2.25 1qyaA1 GLN 120 H -0.05 0.62 0.45 -0.55 8.47 8.95 1qyaA1 GLN 120 HA -0.03 0.07 0.71 -0.75 4.36 4.36 1qyaA1 GLN 120 HB2 -0.05 0.07 0.14 -0.04 2.15 2.27 1qyaA1 GLN 120 HB3 -0.04 -0.01 0.20 -0.04 2.02 2.13 1qyaA1 GLN 120 HG2 -0.02 -0.02 -0.12 -0.04 2.40 2.20 1qyaA1 GLN 120 HG3 -0.03 0.03 -0.07 -0.04 2.39 2.27 1qyaA1 GLN 120 HE21 -0.08 0.16 -0.32 -0.04 6.97 6.70 1qyaA1 GLN 120 HE22 -0.03 -0.05 -0.19 -0.04 7.69 7.38 1qyaA1 GLY 121 H -0.05 0.33 0.24 -0.55 8.43 8.41 1qyaA1 GLY 121 HA2 -0.07 0.08 0.57 -0.51 4.01 4.07 1qyaA1 GLY 121 HA3 -0.06 0.01 0.29 -0.51 4.01 3.75 1qyaA1 THR 122 H -0.06 0.04 0.09 -0.55 8.28 7.80 1qyaA1 THR 122 HA -0.06 0.16 0.39 -0.75 4.39 4.12 1qyaA1 THR 122 HB -0.06 -0.09 0.08 -0.04 4.32 4.20 1qyaA1 THR 122 HG23 -0.05 0.07 -0.06 -0.04 1.22 1.14 1qyaA1 PRO 123 HA -0.22 0.22 0.71 -0.51 4.44 4.64 1qyaA1 PRO 123 HB2 -0.13 0.09 -0.04 -0.04 2.28 2.15 1qyaA1 PRO 123 HB3 -0.16 -0.08 0.02 -0.04 2.02 1.77 1qyaA1 PRO 123 HG2 -0.03 0.04 -0.41 -0.04 2.03 1.59 1qyaA1 PRO 123 HG3 -0.06 -0.07 -0.13 -0.04 2.03 1.72 1qyaA1 PRO 123 HD2 -0.06 0.18 0.14 -0.04 3.68 3.90 1qyaA1 PRO 123 HD3 -0.06 0.11 0.12 -0.04 3.65 3.78 1qyaA1 GLY 124 H -0.50 0.45 0.40 -0.55 8.43 8.23 1qyaA1 GLY 124 HA2 -0.34 0.13 0.61 -0.51 4.01 3.90 1qyaA1 GLY 124 HA3 -0.23 0.00 0.26 -0.51 4.01 3.53 1qyaA1 PHE 125 H -0.06 0.30 0.19 -0.55 8.34 8.22 1qyaA1 PHE 125 HA 0.03 0.19 0.98 -0.75 4.62 5.06 1qyaA1 PHE 125 HB2 -0.12 -0.03 -0.01 -0.04 3.15 2.95 1qyaA1 PHE 125 HB3 0.06 0.12 0.04 -0.04 3.06 3.25 1qyaA1 PHE 125 HD2 -0.11 0.03 -0.05 -0.04 7.28 7.10 1qyaA1 PHE 125 HE2 -0.04 0.02 -0.12 -0.04 7.38 7.20 1qyaA1 PHE 125 HZ -0.03 0.01 -0.40 -0.04 7.32 6.85 1qyaA1 GLU 126 H 0.18 0.53 0.25 -0.55 8.60 9.01 1qyaA1 GLU 126 HA 0.08 0.12 0.81 -0.75 4.29 4.55 1qyaA1 GLU 126 HB2 0.09 -0.07 0.10 -0.04 2.09 2.17 1qyaA1 GLU 126 HB3 0.06 0.05 0.12 -0.04 1.99 2.19 1qyaA1 GLU 126 HG2 0.03 0.02 -0.09 -0.04 2.34 2.26 1qyaA1 GLU 126 HG3 0.04 -0.06 -0.15 -0.04 2.34 2.12 1qyaA1 PRO 127 HA 0.11 0.09 0.45 -0.51 4.44 4.58 1qyaA1 PRO 127 HB2 0.06 0.02 0.04 -0.04 2.28 2.36 1qyaA1 PRO 127 HB3 0.07 0.01 0.12 -0.04 2.02 2.17 1qyaA1 PRO 127 HG2 0.05 0.00 0.09 -0.04 2.03 2.14 1qyaA1 PRO 127 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 1qyaA1 PRO 127 HD2 0.06 0.08 0.20 -0.04 3.68 3.98 1qyaA1 PRO 127 HD3 0.07 0.13 0.23 -0.04 3.65 4.04 1qyaA1 PRO 128 HA 0.15 0.08 0.54 -0.51 4.44 4.70 1qyaA1 PRO 128 HB2 0.08 -0.08 -0.06 -0.04 2.28 2.17 1qyaA1 PRO 128 HB3 0.11 0.04 0.05 -0.04 2.02 2.18 1qyaA1 PRO 128 HG2 0.09 0.00 0.06 -0.04 2.03 2.13 1qyaA1 PRO 128 HG3 0.16 0.09 0.06 -0.04 2.03 2.30 1qyaA1 PRO 128 HD2 0.09 0.03 0.20 -0.04 3.68 3.96 1qyaA1 PRO 128 HD3 0.14 0.17 0.19 -0.04 3.65 4.11 1qyaA1 LEU 129 H 0.10 0.65 0.36 -0.55 8.37 8.94 1qyaA1 LEU 129 HA 0.06 0.05 0.68 -0.75 4.35 4.39 1qyaA1 LEU 129 HB2 0.08 0.02 0.05 -0.04 1.64 1.74 1qyaA1 LEU 129 HB3 0.07 -0.10 -0.09 -0.04 1.64 1.48 1qyaA1 LEU 129 HG 0.09 0.03 0.03 -0.04 1.64 1.75 1qyaA1 LEU 129 HD13 0.09 -0.01 -0.14 -0.04 0.93 0.82 1qyaA1 LEU 129 HD23 0.06 0.02 -0.06 -0.04 0.89 0.87 1qyaA1 GLU 130 H 0.04 0.21 0.20 -0.55 8.60 8.51 1qyaA1 GLU 130 HA 0.03 0.21 0.86 -0.75 4.29 4.64 1qyaA1 GLU 130 HB2 0.03 0.03 0.02 -0.04 2.09 2.12 1qyaA1 GLU 130 HB3 0.02 -0.08 0.08 -0.04 1.99 1.98 1qyaA1 GLU 130 HG2 0.03 0.02 -0.09 -0.04 2.34 2.25 1qyaA1 GLU 130 HG3 0.05 0.06 -0.50 -0.04 2.34 1.90 1qyaA1 GLY 131 H 0.02 0.20 0.16 -0.55 8.43 8.26 1qyaA1 GLY 131 HA2 0.01 0.10 0.36 -0.51 4.01 3.97 1qyaA1 GLY 131 HA3 0.01 0.06 0.38 -0.51 4.01 3.96 1qyaA1 GLU 132 H 0.01 0.20 0.22 -0.55 8.60 8.49 1qyaA1 GLU 132 HA 0.00 0.05 0.32 -0.75 4.29 3.90 1qyaA1 GLU 132 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 1qyaA1 GLU 132 HB3 0.01 0.08 -0.05 -0.04 1.99 1.99 1qyaA1 GLU 132 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.35 1qyaA1 GLU 132 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 1qyaA1 THR 133 H 0.02 0.28 -0.13 -0.55 8.28 7.91 1qyaA1 THR 133 HA 0.02 0.09 0.47 -0.75 4.39 4.22 1qyaA1 THR 133 HB 0.04 0.04 0.02 -0.04 4.32 4.38 1qyaA1 THR 133 HG23 0.06 0.02 -0.11 -0.04 1.22 1.15 1qyaA1 ARG 134 H 0.03 0.22 -0.59 -0.55 8.46 7.56 1qyaA1 ARG 134 HA 0.03 0.09 0.33 -0.75 4.34 4.05 1qyaA1 ARG 134 HB2 0.03 0.17 -0.14 -0.04 1.90 1.93 1qyaA1 ARG 134 HB3 0.02 0.06 -0.03 -0.04 1.80 1.81 1qyaA1 ARG 134 HG2 0.01 -0.07 -0.16 -0.04 1.67 1.40 1qyaA1 ARG 134 HG3 0.03 0.05 0.07 -0.04 1.67 1.78 1qyaA1 ARG 134 HD2 0.03 0.10 0.12 -0.04 3.22 3.43 1qyaA1 ARG 134 HD3 0.02 -0.13 0.05 -0.04 3.22 3.12 1qyaA1 ALA 135 H 0.00 0.50 -0.18 -0.55 8.40 8.17 1qyaA1 ALA 135 HA -0.02 0.01 0.32 -0.75 4.34 3.89 1qyaA1 ALA 135 HB3 -0.01 0.01 0.02 -0.04 1.41 1.40 1qyaA1 ALA 136 H -0.01 0.48 -0.37 -0.55 8.40 7.95 1qyaA1 ALA 136 HA -0.05 0.00 0.46 -0.75 4.34 4.00 1qyaA1 ALA 136 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1qyaA1 ILE 137 H -0.02 0.46 -0.26 -0.55 8.25 7.87 1qyaA1 ILE 137 HA -0.14 0.03 0.41 -0.75 4.18 3.73 1qyaA1 ILE 137 HB 0.02 0.12 0.11 -0.04 1.89 2.09 1qyaA1 ILE 137 HG12 0.06 -0.05 -0.06 -0.04 1.49 1.40 1qyaA1 ILE 137 HG13 0.04 0.13 0.01 -0.04 1.21 1.35 1qyaA1 ILE 137 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 1qyaA1 ILE 137 HD13 0.18 -0.02 -0.13 -0.04 0.88 0.87 1qyaA1 ILE 138 H -0.04 0.55 -0.10 -0.55 8.25 8.10 1qyaA1 ILE 138 HA -0.06 0.05 0.33 -0.75 4.18 3.74 1qyaA1 ILE 138 HB -0.04 0.03 0.04 -0.04 1.89 1.88 1qyaA1 ILE 138 HG12 -0.03 0.01 -0.13 -0.04 1.49 1.30 1qyaA1 ILE 138 HG13 -0.02 0.12 -0.02 -0.04 1.21 1.24 1qyaA1 ILE 138 HG23 -0.04 0.01 -0.52 -0.04 0.93 0.34 1qyaA1 ILE 138 HD13 -0.01 -0.04 -0.21 -0.04 0.88 0.58 1qyaA1 ASN 139 H -0.07 0.64 -0.14 -0.55 8.53 8.41 1qyaA1 ASN 139 HA -0.10 0.09 0.47 -0.75 4.76 4.47 1qyaA1 ASN 139 HB2 -0.06 0.08 0.14 -0.04 2.88 3.00 1qyaA1 ASN 139 HB3 -0.09 0.05 0.06 -0.04 2.79 2.76 1qyaA1 ASN 139 HD21 -0.05 -0.03 -0.01 -0.04 7.03 6.90 1qyaA1 ASN 139 HD22 -0.09 0.01 -0.09 -0.04 7.74 7.54 1qyaA1 ALA 140 H -0.17 0.40 -0.42 -0.55 8.40 7.67 1qyaA1 ALA 140 HA -0.32 -0.02 0.49 -0.75 4.34 3.73 1qyaA1 ALA 140 HB3 -0.25 0.04 0.07 -0.04 1.41 1.23 1qyaA1 LEU 141 H -0.21 0.41 -0.29 -0.55 8.37 7.73 1qyaA1 LEU 141 HA -0.22 0.05 0.75 -0.75 4.35 4.19 1qyaA1 LEU 141 HB2 -0.10 0.06 0.03 -0.04 1.64 1.59 1qyaA1 LEU 141 HB3 -0.09 -0.04 0.08 -0.04 1.64 1.55 1qyaA1 LEU 141 HG -0.17 0.20 0.00 -0.04 1.64 1.63 1qyaA1 LEU 141 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1qyaA1 LEU 141 HD23 -0.22 -0.02 -0.08 -0.04 0.89 0.53 1qyaA1 HIS 142 H -0.34 0.31 -0.52 -0.55 8.41 7.31 1qyaA1 HIS 142 HA -0.05 0.06 0.32 -0.75 4.63 4.21 1qyaA1 HIS 142 HB2 -0.06 0.14 0.09 -0.04 3.26 3.39 1qyaA1 HIS 142 HB3 -0.04 -0.07 0.18 -0.04 3.20 3.22 1qyaA1 HIS 142 HD2 -0.04 -0.05 0.04 -0.04 6.97 6.88 1qyaA1 HIS 142 HE1 -0.08 0.01 -0.02 -0.04 7.75 7.61 1qyaA1 LEU 143 H -0.05 0.43 -0.08 -0.55 8.37 8.13 1qyaA1 LEU 143 HA -0.00 0.14 0.72 -0.75 4.35 4.45 1qyaA1 LEU 143 HB2 -0.04 0.02 -0.05 -0.04 1.64 1.54 1qyaA1 LEU 143 HB3 -0.03 -0.12 0.11 -0.04 1.64 1.56 1qyaA1 LEU 143 HG -0.03 0.06 -0.37 -0.04 1.64 1.25 1qyaA1 LEU 143 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 1qyaA1 LEU 143 HD23 -0.00 0.03 -0.18 -0.04 0.89 0.69 1qyaA1 THR 144 H -0.02 0.15 0.12 -0.55 8.28 7.99 1qyaA1 THR 144 HA -0.02 0.23 0.61 -0.75 4.39 4.45 1qyaA1 THR 144 HB -0.01 -0.07 0.17 -0.04 4.32 4.36 1qyaA1 THR 144 HG23 -0.01 0.05 -0.19 -0.04 1.22 1.03 1qyaA1 GLU 145 H -0.01 0.19 0.13 -0.55 8.60 8.35 1qyaA1 GLU 145 HA -0.01 0.13 0.41 -0.75 4.29 4.06 1qyaA1 GLU 145 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.15 1qyaA1 GLU 145 HB3 -0.01 0.08 0.01 -0.04 1.99 2.04 1qyaA1 GLU 145 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 1qyaA1 GLU 145 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1qyaA1 ASP 146 H -0.01 0.02 -0.22 -0.55 8.40 7.64 1qyaA1 ASP 146 HA -0.01 0.17 0.41 -0.75 4.63 4.44 1qyaA1 ASP 146 HB2 -0.01 -0.06 0.07 -0.04 2.71 2.67 1qyaA1 ASP 146 HB3 -0.01 0.01 -0.07 -0.04 2.70 2.59 1qyaA1 ASP 147 H -0.02 0.33 -0.46 -0.55 8.40 7.70 1qyaA1 ASP 147 HA -0.02 0.08 0.67 -0.75 4.63 4.61 1qyaA1 ASP 147 HB2 -0.03 0.15 0.09 -0.04 2.71 2.88 1qyaA1 ASP 147 HB3 -0.03 -0.01 0.10 -0.04 2.70 2.72 1qyaA1 ILE 148 H -0.02 0.34 -0.21 -0.55 8.25 7.81 1qyaA1 ILE 148 HA -0.05 0.18 0.66 -0.75 4.18 4.21 1qyaA1 ILE 148 HB -0.01 0.04 0.09 -0.04 1.89 1.96 1qyaA1 ILE 148 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.41 1qyaA1 ILE 148 HG13 -0.02 -0.08 -0.03 -0.04 1.21 1.05 1qyaA1 ILE 148 HG23 -0.01 0.07 -0.05 -0.04 0.93 0.89 1qyaA1 ILE 148 HD13 -0.04 -0.00 -0.18 -0.04 0.88 0.61 1qyaA1 LEU 149 H -0.05 0.57 0.13 -0.55 8.37 8.48 1qyaA1 LEU 149 HA -0.01 0.00 0.35 -0.75 4.35 3.94 1qyaA1 LEU 149 HB2 -0.04 0.01 -0.25 -0.04 1.64 1.32 1qyaA1 LEU 149 HB3 0.05 -0.00 -0.03 -0.04 1.64 1.62 1qyaA1 LEU 149 HG 0.04 0.07 -0.06 -0.04 1.64 1.65 1qyaA1 LEU 149 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1qyaA1 LEU 149 HD23 0.08 0.00 -0.06 -0.04 0.89 0.87 1qyaA1 PRO 150 HA -0.00 -0.01 0.35 -0.51 4.44 4.27 1qyaA1 PRO 150 HB2 -0.01 0.02 0.05 -0.04 2.28 2.30 1qyaA1 PRO 150 HB3 -0.01 -0.04 0.11 -0.04 2.02 2.05 1qyaA1 PRO 150 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.07 1qyaA1 PRO 150 HG3 -0.01 0.07 0.13 -0.04 2.03 2.18 1qyaA1 PRO 150 HD2 0.00 0.07 0.19 -0.04 3.68 3.89 1qyaA1 PRO 150 HD3 -0.01 0.13 0.24 -0.04 3.65 3.97 1qyaA1 GLY 151 H -0.01 0.07 0.17 -0.55 8.43 8.11 1qyaA1 GLY 151 HA2 -0.02 -0.07 0.33 -0.51 4.01 3.74 1qyaA1 GLY 151 HA3 -0.03 0.07 0.35 -0.51 4.01 3.89 1qyaA1 LEU 152 H 0.00 0.29 -0.24 -0.55 8.37 7.88 1qyaA1 LEU 152 HA -0.15 0.20 0.89 -0.75 4.35 4.54 1qyaA1 LEU 152 HB2 0.11 0.08 -0.06 -0.04 1.64 1.73 1qyaA1 LEU 152 HB3 0.21 0.03 -0.01 -0.04 1.64 1.84 1qyaA1 LEU 152 HG -0.03 0.07 -0.34 -0.04 1.64 1.29 1qyaA1 LEU 152 HD13 0.15 -0.03 -0.11 -0.04 0.93 0.90 1qyaA1 LEU 152 HD23 -0.30 0.02 -0.03 -0.04 0.89 0.54 1qyaA1 PRO 153 HA 0.07 0.05 0.69 -0.51 4.44 4.74 1qyaA1 PRO 153 HB2 0.17 0.07 -0.10 -0.04 2.28 2.37 1qyaA1 PRO 153 HB3 0.04 -0.02 0.03 -0.04 2.02 2.03 1qyaA1 PRO 153 HG2 0.34 0.02 -0.04 -0.04 2.03 2.31 1qyaA1 PRO 153 HG3 -0.15 0.04 0.02 -0.04 2.03 1.90 1qyaA1 PRO 153 HD2 -0.34 0.11 0.18 -0.04 3.68 3.59 1qyaA1 PRO 153 HD3 -0.40 0.18 0.19 -0.04 3.65 3.58 1qyaA1 ILE 154 H 0.09 0.12 0.23 -0.55 8.25 8.13 1qyaA1 ILE 154 HA 0.07 0.37 0.88 -0.75 4.18 4.75 1qyaA1 ILE 154 HB 0.06 -0.01 0.23 -0.04 1.89 2.14 1qyaA1 ILE 154 HG12 0.01 0.05 0.14 -0.04 1.49 1.65 1qyaA1 ILE 154 HG13 0.03 0.03 -0.00 -0.04 1.21 1.22 1qyaA1 ILE 154 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.85 1qyaA1 ILE 154 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.80 1qyaA1 GLN 155 H 0.08 0.48 0.21 -0.55 8.47 8.69 1qyaA1 GLN 155 HA 0.16 0.01 0.77 -0.75 4.36 4.54 1qyaA1 GLN 155 HB2 0.31 0.00 -0.44 -0.04 2.15 1.98 1qyaA1 GLN 155 HB3 0.55 0.04 -0.24 -0.04 2.02 2.34 1qyaA1 GLN 155 HG2 0.43 0.03 -0.39 -0.04 2.40 2.43 1qyaA1 GLN 155 HG3 0.28 0.21 -0.10 -0.04 2.39 2.74 1qyaA1 GLN 155 HE21 0.26 -0.07 -0.07 -0.04 6.97 7.05 1qyaA1 GLN 155 HE22 0.25 0.46 -0.03 -0.04 7.69 8.33 1qyaA1 VAL 156 H 0.12 0.20 0.12 -0.55 8.24 8.13 1qyaA1 VAL 156 HA 0.03 0.19 0.74 -0.75 4.13 4.34 1qyaA1 VAL 156 HB 0.06 -0.03 0.12 -0.04 2.12 2.23 1qyaA1 VAL 156 HG13 -0.01 -0.00 -0.20 -0.04 0.97 0.71 1qyaA1 VAL 156 HG23 0.00 0.01 -0.09 -0.04 0.95 0.83 1qyaA1 ALA 157 H 0.03 0.58 0.46 -0.55 8.40 8.93 1qyaA1 ALA 157 HA 0.05 0.27 0.94 -0.75 4.34 4.84 1qyaA1 ALA 157 HB3 0.26 -0.00 0.00 -0.04 1.41 1.63 1qyaA1 THR 158 H -0.28 0.65 0.34 -0.55 8.28 8.44 1qyaA1 THR 158 HA -0.10 0.09 0.79 -0.75 4.39 4.42 1qyaA1 THR 158 HB -0.07 0.04 -0.39 -0.04 4.32 3.86 1qyaA1 THR 158 HG23 -0.12 0.08 -0.17 -0.04 1.22 0.97 1qyaA1 THR 159 H -0.09 0.12 0.04 -0.55 8.28 7.80 1qyaA1 THR 159 HA -0.10 0.44 0.01 -0.75 4.39 3.98 1qyaA1 THR 159 HB -0.07 0.07 0.11 -0.04 4.32 4.39 1qyaA1 THR 159 HG23 -0.09 0.00 -0.24 -0.04 1.22 0.85 1qyaA1 GLY 160 H -0.05 0.03 -0.04 -0.55 8.43 7.82 1qyaA1 GLY 160 HA2 -0.02 0.09 0.27 -0.51 4.01 3.84 1qyaA1 GLY 160 HA3 -0.01 0.21 0.74 -0.51 4.01 4.43 1qyaA1 HIS 161 H 0.02 0.05 -0.05 -0.55 8.41 7.88 1qyaA1 HIS 161 HA -0.06 0.00 0.58 -0.75 4.63 4.40 1qyaA1 HIS 161 HB2 -0.06 0.00 -0.13 -0.04 3.26 3.04 1qyaA1 HIS 161 HB3 -0.07 0.00 0.10 -0.04 3.20 3.18 1qyaA1 HIS 161 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.84 1qyaA1 HIS 161 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 1qyaA1 SER 162 H 0.07 0.16 0.05 -0.55 8.46 8.20 1qyaA1 SER 162 HA -0.07 0.14 0.31 -0.75 4.49 4.11 1qyaA1 SER 162 HB2 -0.04 0.08 -0.06 -0.04 3.95 3.88 1qyaA1 SER 162 HB3 -0.02 -0.05 0.01 -0.04 3.93 3.84 1qyaA1 LYS 163 H -0.10 0.65 0.41 -0.55 8.42 8.84 1qyaA1 LYS 163 HA -0.18 0.11 0.82 -0.75 4.32 4.31 1qyaA1 LYS 163 HB2 -0.16 0.01 0.05 -0.04 1.87 1.72 1qyaA1 LYS 163 HB3 -0.12 -0.00 -0.09 -0.04 1.79 1.54 1qyaA1 LYS 163 HG2 -0.24 0.16 -0.51 -0.04 1.46 0.82 1qyaA1 LYS 163 HG3 -0.29 -0.07 -0.23 -0.04 1.46 0.83 1qyaA1 LYS 163 HD2 -0.18 -0.06 -0.20 -0.04 1.69 1.20 1qyaA1 LYS 163 HD3 -0.22 0.02 0.04 -0.04 1.68 1.47 1qyaA1 LYS 163 HE2 -0.28 -0.16 -0.27 -0.04 2.99 2.23 1qyaA1 LYS 163 HE3 -0.26 -0.04 -0.16 -0.04 2.99 2.48 1qyaA1 VAL 164 H -0.18 0.72 0.32 -0.55 8.24 8.55 1qyaA1 VAL 164 HA -0.02 0.09 0.64 -0.75 4.13 4.08 1qyaA1 VAL 164 HB -0.02 -0.11 0.19 -0.04 2.12 2.14 1qyaA1 VAL 164 HG13 0.13 0.01 -0.27 -0.04 0.97 0.80 1qyaA1 VAL 164 HG23 -0.32 0.03 -0.10 -0.04 0.95 0.52 1qyaA1 MET 165 H -0.03 0.71 0.33 -0.55 8.47 8.93 1qyaA1 MET 165 HA 0.08 0.11 0.65 -0.75 4.52 4.61 1qyaA1 MET 165 HB2 -0.54 0.05 0.22 -0.04 2.15 1.85 1qyaA1 MET 165 HB3 -0.82 0.00 0.01 -0.04 2.03 1.18 1qyaA1 MET 165 HG2 -0.13 0.02 0.08 -0.04 2.63 2.56 1qyaA1 MET 165 HG3 -0.67 -0.00 -0.05 -0.04 2.56 1.79 1qyaA1 MET 165 HE3 -0.07 -0.00 -0.28 -0.04 2.10 1.71 1qyaA1 ILE 166 H 0.03 0.57 0.16 -0.55 8.25 8.45 1qyaA1 ILE 166 HA -0.09 0.18 0.81 -0.75 4.18 4.33 1qyaA1 ILE 166 HB -0.03 -0.05 0.04 -0.04 1.89 1.81 1qyaA1 ILE 166 HG12 0.06 0.01 -0.16 -0.04 1.49 1.35 1qyaA1 ILE 166 HG13 0.09 -0.04 -0.83 -0.04 1.21 0.39 1qyaA1 ILE 166 HG23 -0.06 -0.00 -0.13 -0.04 0.93 0.69 1qyaA1 ILE 166 HD13 0.18 -0.02 -0.18 -0.04 0.88 0.83 1qyaA1 PRO 167 HA -1.14 0.14 0.66 -0.51 4.44 3.59 1qyaA1 PRO 167 HB2 -0.03 0.01 0.02 -0.04 2.28 2.23 1qyaA1 PRO 167 HB3 -0.16 0.01 0.02 -0.04 2.02 1.85 1qyaA1 PRO 167 HG2 0.04 -0.01 0.02 -0.04 2.03 2.05 1qyaA1 PRO 167 HG3 0.35 0.16 -0.07 -0.04 2.03 2.43 1qyaA1 PRO 167 HD2 -0.07 0.02 0.07 -0.04 3.68 3.66 1qyaA1 PRO 167 HD3 -0.22 0.22 -0.10 -0.04 3.65 3.51 1qyaA1 LEU 168 H -0.47 0.73 0.53 -0.55 8.37 8.61 1qyaA1 LEU 168 HA -0.12 0.17 1.00 -0.75 4.35 4.64 1qyaA1 LEU 168 HB2 -0.15 -0.00 0.00 -0.04 1.64 1.45 1qyaA1 LEU 168 HB3 -0.09 -0.00 0.12 -0.04 1.64 1.63 1qyaA1 LEU 168 HG -0.21 0.13 -0.01 -0.04 1.64 1.50 1qyaA1 LEU 168 HD13 -0.07 -0.03 -0.09 -0.04 0.93 0.69 1qyaA1 LEU 168 HD23 -0.09 -0.01 -0.19 -0.04 0.89 0.56 1qyaA1 LYS 169 H -0.06 0.57 0.25 -0.55 8.42 8.62 1qyaA1 LYS 169 HA -0.03 0.13 0.61 -0.75 4.32 4.28 1qyaA1 LYS 169 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.91 1qyaA1 LYS 169 HB3 -0.02 -0.12 0.12 -0.04 1.79 1.73 1qyaA1 LYS 169 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.36 1qyaA1 LYS 169 HG3 -0.02 0.10 -0.45 -0.04 1.46 1.04 1qyaA1 LYS 169 HD2 -0.01 0.07 0.07 -0.04 1.69 1.77 1qyaA1 LYS 169 HD3 -0.01 -0.11 0.04 -0.04 1.68 1.55 1qyaA1 LYS 169 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.89 1qyaA1 LYS 169 HE3 -0.01 0.21 -0.08 -0.04 2.99 3.07 1qyaA1 PRO 170 HA -0.01 0.11 0.53 -0.51 4.44 4.56 1qyaA1 PRO 170 HB2 0.00 -0.00 0.04 -0.04 2.28 2.28 1qyaA1 PRO 170 HB3 0.01 0.20 0.23 -0.04 2.02 2.42 1qyaA1 PRO 170 HG2 0.00 -0.01 0.13 -0.04 2.03 2.11 1qyaA1 PRO 170 HG3 0.01 0.08 0.17 -0.04 2.03 2.24 1qyaA1 PRO 170 HD2 -0.00 0.06 0.31 -0.04 3.68 4.00 1qyaA1 PRO 170 HD3 0.00 0.21 0.29 -0.04 3.65 4.11 1qyaA1 GLU 171 H -0.01 0.04 -0.34 -0.55 8.60 7.74 1qyaA1 GLU 171 HA -0.01 0.09 0.38 -0.75 4.29 4.00 1qyaA1 GLU 171 HB2 -0.01 -0.00 0.00 -0.04 2.09 2.04 1qyaA1 GLU 171 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 1qyaA1 GLU 171 HG2 -0.01 0.00 0.01 -0.04 2.34 2.31 1qyaA1 GLU 171 HG3 -0.00 0.02 -0.00 -0.04 2.34 2.31 1qyaA1 VAL 172 H -0.02 0.30 -0.38 -0.55 8.24 7.59 1qyaA1 VAL 172 HA -0.01 -0.01 0.44 -0.75 4.13 3.79 1qyaA1 VAL 172 HB -0.03 0.14 0.03 -0.04 2.12 2.21 1qyaA1 VAL 172 HG13 -0.02 -0.02 -0.26 -0.04 0.97 0.63 1qyaA1 VAL 172 HG23 -0.03 -0.01 0.08 -0.04 0.95 0.94 1qyaA1 ASP 173 H -0.01 0.15 0.10 -0.55 8.40 8.10 1qyaA1 ASP 173 HA -0.00 0.11 0.57 -0.75 4.63 4.55 1qyaA1 ASP 173 HB2 -0.00 0.09 0.13 -0.04 2.71 2.89 1qyaA1 ASP 173 HB3 -0.00 0.01 0.21 -0.04 2.70 2.88 1qyaA1 ILE 174 H -0.00 0.38 0.09 -0.55 8.25 8.17 1qyaA1 ILE 174 HA 0.01 0.09 0.17 -0.75 4.18 3.70 1qyaA1 ILE 174 HB -0.01 0.12 -0.02 -0.04 1.89 1.93 1qyaA1 ILE 174 HG12 0.01 -0.03 -0.16 -0.04 1.49 1.28 1qyaA1 ILE 174 HG13 0.00 0.01 -0.05 -0.04 1.21 1.13 1qyaA1 ILE 174 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 1qyaA1 ILE 174 HD13 -0.06 0.01 -0.23 -0.04 0.88 0.57 1qyaA1 ASP 175 H 0.01 0.05 -0.22 -0.55 8.40 7.70 1qyaA1 ASP 175 HA 0.04 0.06 0.45 -0.75 4.63 4.42 1qyaA1 ASP 175 HB2 0.01 -0.02 -0.02 -0.04 2.71 2.65 1qyaA1 ASP 175 HB3 0.02 0.08 -0.02 -0.04 2.70 2.74 1qyaA1 ALA 176 H 0.02 0.19 -0.40 -0.55 8.40 7.66 1qyaA1 ALA 176 HA 0.02 0.14 0.62 -0.75 4.34 4.36 1qyaA1 ALA 176 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 1qyaA1 LEU 177 H 0.05 0.20 -0.32 -0.55 8.37 7.75 1qyaA1 LEU 177 HA 0.02 0.02 0.41 -0.75 4.35 4.05 1qyaA1 LEU 177 HB2 0.17 0.04 0.08 -0.04 1.64 1.89 1qyaA1 LEU 177 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.55 1qyaA1 LEU 177 HG 0.05 0.04 0.08 -0.04 1.64 1.76 1qyaA1 LEU 177 HD13 0.09 -0.02 -0.00 -0.04 0.93 0.95 1qyaA1 LEU 177 HD23 0.00 0.00 -0.05 -0.04 0.89 0.80 1qyaA1 SER 178 H 0.01 0.17 0.02 -0.55 8.46 8.11 1qyaA1 SER 178 HA -0.02 0.12 0.65 -0.75 4.49 4.50 1qyaA1 SER 178 HB2 -0.01 0.11 -0.08 -0.04 3.95 3.93 1qyaA1 SER 178 HB3 -0.06 -0.05 0.17 -0.04 3.93 3.96 1qyaA1 PRO 179 HA -0.13 0.19 0.38 -0.51 4.44 4.37 1qyaA1 PRO 179 HB2 -0.40 -0.09 -0.18 -0.04 2.28 1.57 1qyaA1 PRO 179 HB3 -0.45 0.07 -0.03 -0.04 2.02 1.57 1qyaA1 PRO 179 HG2 -1.95 0.01 -0.01 -0.04 2.03 0.04 1qyaA1 PRO 179 HG3 -1.01 0.05 -0.02 -0.04 2.03 1.01 1qyaA1 PRO 179 HD2 -0.36 0.07 0.06 -0.04 3.68 3.41 1qyaA1 PRO 179 HD3 -0.38 0.22 -0.23 -0.04 3.65 3.22 1qyaA1 ASP 180 H -0.21 0.62 0.32 -0.55 8.40 8.58 1qyaA1 ASP 180 HA -0.01 0.05 0.75 -0.75 4.63 4.67 1qyaA1 ASP 180 HB2 -0.12 0.14 0.23 -0.04 2.71 2.92 1qyaA1 ASP 180 HB3 -0.19 -0.01 0.32 -0.04 2.70 2.78 1qyaA1 LEU 181 H -0.04 0.27 0.18 -0.55 8.37 8.24 1qyaA1 LEU 181 HA -0.08 0.10 0.25 -0.75 4.35 3.87 1qyaA1 LEU 181 HB2 -0.00 -0.02 0.12 -0.04 1.64 1.69 1qyaA1 LEU 181 HB3 0.01 -0.01 0.02 -0.04 1.64 1.63 1qyaA1 LEU 181 HG -0.03 0.25 0.08 -0.04 1.64 1.90 1qyaA1 LEU 181 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 1qyaA1 LEU 181 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1qyaA1 ASN 182 H -0.02 0.13 -0.00 -0.55 8.53 8.09 1qyaA1 ASN 182 HA -0.00 0.12 0.51 -0.75 4.76 4.63 1qyaA1 ASN 182 HB2 -0.01 -0.02 0.05 -0.04 2.88 2.86 1qyaA1 ASN 182 HB3 -0.01 0.04 -0.01 -0.04 2.79 2.78 1qyaA1 ASN 182 HD21 0.00 0.04 0.02 -0.04 7.03 7.06 1qyaA1 ASN 182 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 1qyaA1 ALA 183 H -0.06 0.11 -0.37 -0.55 8.40 7.54 1qyaA1 ALA 183 HA -0.05 0.05 0.43 -0.75 4.34 4.02 1qyaA1 ALA 183 HB3 -0.11 0.06 0.07 -0.04 1.41 1.40 1qyaA1 LEU 184 H -0.14 0.42 -0.12 -0.55 8.37 7.98 1qyaA1 LEU 184 HA -0.35 0.05 0.43 -0.75 4.35 3.72 1qyaA1 LEU 184 HB2 -0.13 0.08 0.13 -0.04 1.64 1.68 1qyaA1 LEU 184 HB3 -0.23 -0.01 -0.05 -0.04 1.64 1.31 1qyaA1 LEU 184 HG -0.34 0.16 -0.03 -0.04 1.64 1.39 1qyaA1 LEU 184 HD13 -0.28 0.00 -0.08 -0.04 0.93 0.54 1qyaA1 LEU 184 HD23 -1.06 -0.01 -0.06 -0.04 0.89 -0.27 1qyaA1 THR 185 H -0.00 0.49 -0.23 -0.55 8.28 7.99 1qyaA1 THR 185 HA 0.11 -0.02 0.37 -0.75 4.39 4.10 1qyaA1 THR 185 HB 0.02 0.12 0.16 -0.04 4.32 4.58 1qyaA1 THR 185 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 1qyaA1 ALA 186 H 0.01 0.46 -0.19 -0.55 8.40 8.13 1qyaA1 ALA 186 HA 0.03 0.02 0.41 -0.75 4.34 4.05 1qyaA1 ALA 186 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1qyaA1 ILE 187 H 0.03 0.52 -0.20 -0.55 8.25 8.05 1qyaA1 ILE 187 HA 0.06 -0.01 0.48 -0.75 4.18 3.96 1qyaA1 ILE 187 HB 0.09 0.15 0.14 -0.04 1.89 2.23 1qyaA1 ILE 187 HG12 0.01 -0.08 -0.04 -0.04 1.49 1.35 1qyaA1 ILE 187 HG13 -0.01 0.03 0.02 -0.04 1.21 1.21 1qyaA1 ILE 187 HG23 0.20 -0.02 -0.14 -0.04 0.93 0.93 1qyaA1 ILE 187 HD13 -0.12 -0.01 -0.25 -0.04 0.88 0.46 1qyaA1 SER 188 H 0.19 0.59 -0.13 -0.55 8.46 8.57 1qyaA1 SER 188 HA 0.12 0.11 0.41 -0.75 4.49 4.37 1qyaA1 SER 188 HB2 0.13 0.15 0.17 -0.04 3.95 4.36 1qyaA1 SER 188 HB3 0.08 -0.13 -0.09 -0.04 3.93 3.74 1qyaA1 LYS 189 H 0.07 0.36 -0.43 -0.55 8.42 7.86 1qyaA1 LYS 189 HA 0.04 0.04 0.46 -0.75 4.32 4.10 1qyaA1 LYS 189 HB2 0.04 0.15 0.11 -0.04 1.87 2.12 1qyaA1 LYS 189 HB3 0.03 -0.05 0.04 -0.04 1.79 1.77 1qyaA1 LYS 189 HG2 0.03 -0.04 -0.00 -0.04 1.46 1.41 1qyaA1 LYS 189 HG3 0.05 0.11 0.01 -0.04 1.46 1.59 1qyaA1 LYS 189 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 1qyaA1 LYS 189 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.62 1qyaA1 LYS 189 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1qyaA1 LYS 189 HE3 0.04 0.03 -0.05 -0.04 2.99 2.96 1qyaA1 LYS 190 H 0.05 0.32 -0.19 -0.55 8.42 8.04 1qyaA1 LYS 190 HA 0.03 0.09 0.70 -0.75 4.32 4.38 1qyaA1 LYS 190 HB2 0.05 0.10 0.12 -0.04 1.87 2.10 1qyaA1 LYS 190 HB3 0.03 -0.07 0.04 -0.04 1.79 1.75 1qyaA1 LYS 190 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1qyaA1 LYS 190 HG3 0.03 0.12 0.06 -0.04 1.46 1.63 1qyaA1 LYS 190 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1qyaA1 LYS 190 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.60 1qyaA1 LYS 190 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.89 1qyaA1 LYS 190 HE3 0.03 0.05 -0.02 -0.04 2.99 3.01 1qyaA1 ILE 191 H 0.05 0.33 -0.12 -0.55 8.25 7.96 1qyaA1 ILE 191 HA 0.03 0.21 0.85 -0.75 4.18 4.53 1qyaA1 ILE 191 HB 0.04 -0.03 0.03 -0.04 1.89 1.89 1qyaA1 ILE 191 HG12 0.10 0.24 -0.10 -0.04 1.49 1.69 1qyaA1 ILE 191 HG13 0.01 -0.09 -0.18 -0.04 1.21 0.91 1qyaA1 ILE 191 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 1qyaA1 ILE 191 HD13 0.04 -0.02 -0.15 -0.04 0.88 0.71 1qyaA1 GLY 192 H 0.03 0.35 -0.10 -0.55 8.43 8.15 1qyaA1 GLY 192 HA2 0.01 0.02 0.27 -0.51 4.01 3.81 1qyaA1 GLY 192 HA3 0.01 0.05 0.43 -0.51 4.01 3.99 1qyaA1 CYS 193 H -0.02 0.30 -0.03 -0.55 8.50 8.19 1qyaA1 CYS 193 HA -0.06 0.06 0.41 -0.75 4.58 4.24 1qyaA1 CYS 193 HB2 -0.07 0.16 -0.27 -0.04 2.97 2.75 1qyaA1 CYS 193 HB3 -0.17 -0.03 -0.13 -0.04 2.97 2.60 1qyaA1 ASN 194 H -0.08 0.19 0.08 -0.55 8.53 8.18 1qyaA1 ASN 194 HA -0.01 0.16 0.62 -0.75 4.76 4.77 1qyaA1 ASN 194 HB2 0.01 0.04 0.02 -0.04 2.88 2.91 1qyaA1 ASN 194 HB3 0.04 -0.09 0.04 -0.04 2.79 2.74 1qyaA1 ASN 194 HD21 0.04 0.05 -0.12 -0.04 7.03 6.96 1qyaA1 ASN 194 HD22 0.06 0.01 -0.09 -0.04 7.74 7.67 1qyaA1 GLY 195 H -0.28 0.12 -0.07 -0.55 8.43 7.66 1qyaA1 GLY 195 HA2 -0.01 0.32 0.94 -0.51 4.01 4.74 1qyaA1 GLY 195 HA3 -0.15 0.01 0.23 -0.51 4.01 3.59 1qyaA1 PHE 196 H 0.28 0.77 0.37 -0.55 8.34 9.21 1qyaA1 PHE 196 HA 0.09 0.08 0.98 -0.75 4.62 5.02 1qyaA1 PHE 196 HB2 0.18 0.00 0.18 -0.04 3.15 3.47 1qyaA1 PHE 196 HB3 0.10 0.02 -0.01 -0.04 3.06 3.13 1qyaA1 PHE 196 HD2 0.06 0.09 -0.07 -0.04 7.28 7.32 1qyaA1 PHE 196 HE2 0.02 -0.01 -0.15 -0.04 7.38 7.20 1qyaA1 PHE 196 HZ 0.02 -0.00 -0.11 -0.04 7.32 7.18 1qyaA1 PHE 197 H 0.26 0.63 0.19 -0.55 8.34 8.87 1qyaA1 PHE 197 HA 0.07 0.45 1.02 -0.75 4.62 5.41 1qyaA1 PHE 197 HB2 -0.03 -0.12 -0.19 -0.04 3.15 2.77 1qyaA1 PHE 197 HB3 -0.00 0.05 0.11 -0.04 3.06 3.18 1qyaA1 PHE 197 HD2 -0.09 0.04 -0.20 -0.04 7.28 6.99 1qyaA1 PHE 197 HE2 -0.24 -0.04 -0.24 -0.04 7.38 6.82 1qyaA1 PHE 197 HZ -0.12 -0.03 -0.18 -0.04 7.32 6.95 1qyaA1 PRO 198 HA -0.14 0.32 0.94 -0.51 4.44 5.06 1qyaA1 PRO 198 HB2 -0.04 0.00 0.04 -0.04 2.28 2.24 1qyaA1 PRO 198 HB3 -0.01 0.01 0.13 -0.04 2.02 2.10 1qyaA1 PRO 198 HG2 0.12 -0.04 0.19 -0.04 2.03 2.26 1qyaA1 PRO 198 HG3 0.25 0.01 0.05 -0.04 2.03 2.30 1qyaA1 PRO 198 HD2 0.23 0.40 0.23 -0.04 3.68 4.51 1qyaA1 PRO 198 HD3 0.23 0.00 -0.13 -0.04 3.65 3.71 1qyaA1 PHE 199 H -0.46 0.61 0.44 -0.55 8.34 8.37 1qyaA1 PHE 199 HA -0.28 0.20 0.77 -0.75 4.62 4.56 1qyaA1 PHE 199 HB2 -0.23 -0.03 0.00 -0.04 3.15 2.86 1qyaA1 PHE 199 HB3 -0.89 -0.02 -0.18 -0.04 3.06 1.93 1qyaA1 PHE 199 HD2 -0.16 0.12 -0.21 -0.04 7.28 6.99 1qyaA1 PHE 199 HE2 -0.21 -0.02 -0.14 -0.04 7.38 6.97 1qyaA1 PHE 199 HZ -0.35 0.05 -0.11 -0.04 7.32 6.86 1qyaA1 GLN 200 H 0.09 0.54 0.42 -0.55 8.47 8.97 1qyaA1 GLN 200 HA -0.10 0.24 0.81 -0.75 4.36 4.56 1qyaA1 GLN 200 HB2 -0.01 0.01 -0.03 -0.04 2.15 2.07 1qyaA1 GLN 200 HB3 -0.07 0.06 -0.15 -0.04 2.02 1.82 1qyaA1 GLN 200 HG2 -0.00 0.04 0.10 -0.04 2.40 2.50 1qyaA1 GLN 200 HG3 0.02 -0.07 -0.11 -0.04 2.39 2.19 1qyaA1 GLN 200 HE21 -0.02 0.40 0.04 -0.04 6.97 7.35 1qyaA1 GLN 200 HE22 -0.03 0.17 -0.05 -0.04 7.69 7.73 1qyaA1 ILE 201 H 0.06 0.26 0.20 -0.55 8.25 8.21 1qyaA1 ILE 201 HA 0.14 0.18 0.93 -0.75 4.18 4.68 1qyaA1 ILE 201 HB 0.10 -0.03 0.14 -0.04 1.89 2.05 1qyaA1 ILE 201 HG12 0.25 0.00 -0.10 -0.04 1.49 1.60 1qyaA1 ILE 201 HG13 0.27 -0.12 -0.22 -0.04 1.21 1.10 1qyaA1 ILE 201 HG23 0.10 0.03 -0.00 -0.04 0.93 1.02 1qyaA1 ILE 201 HD13 0.22 0.02 -0.06 -0.04 0.88 1.02 1qyaA1 ARG 202 H 0.09 0.55 0.32 -0.55 8.46 8.87 1qyaA1 ARG 202 HA 0.04 0.08 0.64 -0.75 4.34 4.35 1qyaA1 ARG 202 HB2 0.07 -0.04 0.11 -0.04 1.90 1.99 1qyaA1 ARG 202 HB3 0.04 0.03 0.00 -0.04 1.80 1.83 1qyaA1 ARG 202 HG2 0.03 0.01 -0.03 -0.04 1.67 1.64 1qyaA1 ARG 202 HG3 0.09 0.00 -0.15 -0.04 1.67 1.57 1qyaA1 ARG 202 HD2 0.07 -0.03 -0.08 -0.04 3.22 3.13 1qyaA1 ARG 202 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 1qyaA1 PRO 203 HA 0.03 -0.00 0.42 -0.51 4.44 4.38 1qyaA1 PRO 203 HB2 0.02 -0.00 0.12 -0.04 2.28 2.38 1qyaA1 PRO 203 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1qyaA1 PRO 203 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 1qyaA1 PRO 203 HG3 0.02 0.05 0.16 -0.04 2.03 2.21 1qyaA1 PRO 203 HD2 0.02 0.05 0.23 -0.04 3.68 3.93 1qyaA1 PRO 203 HD3 0.02 0.25 0.36 -0.04 3.65 4.24 1qyaA1 GLY 204 H 0.03 0.13 0.21 -0.55 8.43 8.26 1qyaA1 GLY 204 HA2 0.03 -0.00 0.37 -0.51 4.01 3.89 1qyaA1 GLY 204 HA3 0.02 0.03 0.40 -0.51 4.01 3.95 1qyaA1 LYS 205 H 0.05 0.51 -0.08 -0.55 8.42 8.34 1qyaA1 LYS 205 HA 0.04 0.13 0.95 -0.75 4.32 4.68 1qyaA1 LYS 205 HB2 0.05 0.09 -0.05 -0.04 1.87 1.91 1qyaA1 LYS 205 HB3 0.06 -0.08 -0.05 -0.04 1.79 1.67 1qyaA1 LYS 205 HG2 0.03 0.05 -0.17 -0.04 1.46 1.34 1qyaA1 LYS 205 HG3 0.03 0.22 -0.30 -0.04 1.46 1.37 1qyaA1 LYS 205 HD2 0.04 -0.04 -0.08 -0.04 1.69 1.57 1qyaA1 LYS 205 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 1qyaA1 LYS 205 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 1qyaA1 LYS 205 HE3 0.02 -0.05 -0.04 -0.04 2.99 2.88 1qyaA1 ASN 206 H 0.04 0.16 0.11 -0.55 8.53 8.30 1qyaA1 ASN 206 HA 0.06 0.16 0.76 -0.75 4.76 4.99 1qyaA1 ASN 206 HB2 0.04 -0.06 0.29 -0.04 2.88 3.11 1qyaA1 ASN 206 HB3 0.04 0.17 0.40 -0.04 2.79 3.36 1qyaA1 ASN 206 HD21 0.06 0.08 0.08 -0.04 7.03 7.21 1qyaA1 ASN 206 HD22 0.04 0.01 0.16 -0.04 7.74 7.91 1qyaA1 GLU 207 H 0.08 0.62 -0.30 -0.55 8.60 8.46 1qyaA1 GLU 207 HA 0.05 0.14 0.88 -0.75 4.29 4.61 1qyaA1 GLU 207 HB2 0.12 -0.04 -0.02 -0.04 2.09 2.10 1qyaA1 GLU 207 HB3 0.22 0.08 0.08 -0.04 1.99 2.33 1qyaA1 GLU 207 HG2 0.07 0.02 0.02 -0.04 2.34 2.41 1qyaA1 GLU 207 HG3 0.07 -0.13 -0.39 -0.04 2.34 1.86 1qyaA1 THR 208 H 0.08 0.52 0.41 -0.55 8.28 8.74 1qyaA1 THR 208 HA 0.14 0.22 1.20 -0.75 4.39 5.20 1qyaA1 THR 208 HB 0.17 0.09 0.09 -0.04 4.32 4.63 1qyaA1 THR 208 HG23 0.12 -0.02 -0.28 -0.04 1.22 1.01 1qyaA1 ASP 209 H 0.12 0.61 0.40 -0.55 8.40 8.97 1qyaA1 ASP 209 HA 0.11 0.22 0.97 -0.75 4.63 5.18 1qyaA1 ASP 209 HB2 0.04 0.01 0.15 -0.04 2.71 2.86 1qyaA1 ASP 209 HB3 0.03 -0.03 0.03 -0.04 2.70 2.69 1qyaA1 GLY 210 H 0.03 0.46 0.41 -0.55 8.43 8.79 1qyaA1 GLY 210 HA2 -0.21 0.27 1.09 -0.51 4.01 4.66 1qyaA1 GLY 210 HA3 -0.38 -0.00 0.35 -0.51 4.01 3.47 1qyaA1 ARG 211 H -0.33 0.77 0.37 -0.55 8.46 8.71 1qyaA1 ARG 211 HA -0.10 0.03 0.68 -0.75 4.34 4.19 1qyaA1 ARG 211 HB2 -0.09 0.06 0.09 -0.04 1.90 1.91 1qyaA1 ARG 211 HB3 -0.52 0.02 0.03 -0.04 1.80 1.29 1qyaA1 ARG 211 HG2 -0.08 -0.10 0.07 -0.04 1.67 1.52 1qyaA1 ARG 211 HG3 -0.05 -0.08 -0.51 -0.04 1.67 1.00 1qyaA1 ARG 211 HD2 0.03 -0.12 -0.19 -0.04 3.22 2.90 1qyaA1 ARG 211 HD3 0.11 0.14 -0.03 -0.04 3.22 3.39 1qyaA1 MET 212 H -0.19 0.23 0.13 -0.55 8.47 8.09 1qyaA1 MET 212 HA 0.17 0.44 1.07 -0.75 4.52 5.44 1qyaA1 MET 212 HB2 0.11 -0.08 -0.09 -0.04 2.15 2.05 1qyaA1 MET 212 HB3 -0.03 -0.07 0.10 -0.04 2.03 1.99 1qyaA1 MET 212 HG2 0.09 0.07 -0.19 -0.04 2.63 2.55 1qyaA1 MET 212 HG3 -0.13 -0.13 -0.15 -0.04 2.56 2.10 1qyaA1 MET 212 HE3 -0.03 -0.04 -0.19 -0.04 2.10 1.80 1qyaA1 PHE 213 H 0.27 0.69 0.39 -0.55 8.34 9.13 1qyaA1 PHE 213 HA 0.09 0.37 1.10 -0.75 4.62 5.43 1qyaA1 PHE 213 HB2 0.14 -0.06 0.21 -0.04 3.15 3.40 1qyaA1 PHE 213 HB3 0.08 -0.01 0.11 -0.04 3.06 3.20 1qyaA1 PHE 213 HD2 0.06 0.09 -0.00 -0.04 7.28 7.38 1qyaA1 PHE 213 HE2 0.01 0.02 -0.06 -0.04 7.38 7.31 1qyaA1 PHE 213 HZ 0.01 0.11 -0.09 -0.04 7.32 7.32 1qyaA1 SER 214 H 0.19 0.55 0.18 -0.55 8.46 8.83 1qyaA1 SER 214 HA 0.22 0.29 0.94 -0.75 4.49 5.18 1qyaA1 SER 214 HB2 0.06 -0.13 0.09 -0.04 3.95 3.94 1qyaA1 SER 214 HB3 0.05 -0.06 -0.13 -0.04 3.93 3.75 1qyaA1 PRO 215 HA 0.09 0.03 0.12 -0.51 4.44 4.17 1qyaA1 PRO 215 HB2 0.06 0.04 -0.07 -0.04 2.28 2.27 1qyaA1 PRO 215 HB3 0.08 0.01 0.06 -0.04 2.02 2.12 1qyaA1 PRO 215 HG2 0.11 0.00 -0.03 -0.04 2.03 2.08 1qyaA1 PRO 215 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 1qyaA1 PRO 215 HD2 0.27 0.23 -0.05 -0.04 3.68 4.10 1qyaA1 PRO 215 HD3 0.21 0.14 0.02 -0.04 3.65 3.97 1qyaA1 ALA 216 H 0.13 0.22 -0.29 -0.55 8.40 7.91 1qyaA1 ALA 216 HA 0.07 0.07 0.38 -0.75 4.34 4.10 1qyaA1 ALA 216 HB3 0.08 0.01 0.05 -0.04 1.41 1.52 1qyaA1 ILE 217 H 0.07 0.30 -0.27 -0.55 8.25 7.80 1qyaA1 ILE 217 HA 0.05 0.22 0.84 -0.75 4.18 4.54 1qyaA1 ILE 217 HB 0.06 0.00 0.14 -0.04 1.89 2.05 1qyaA1 ILE 217 HG12 0.06 -0.01 0.00 -0.04 1.49 1.50 1qyaA1 ILE 217 HG13 0.07 -0.01 -0.07 -0.04 1.21 1.16 1qyaA1 ILE 217 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.83 1qyaA1 ILE 217 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.85 1qyaA1 GLY 218 H 0.07 0.32 -0.36 -0.55 8.43 7.91 1qyaA1 GLY 218 HA2 0.06 0.03 0.24 -0.51 4.01 3.83 1qyaA1 GLY 218 HA3 0.05 0.12 0.39 -0.51 4.01 4.07 1qyaA1 ILE 219 H 0.07 0.19 -0.43 -0.55 8.25 7.53 1qyaA1 ILE 219 HA 0.07 0.15 0.77 -0.75 4.18 4.41 1qyaA1 ILE 219 HB 0.06 -0.00 0.02 -0.04 1.89 1.93 1qyaA1 ILE 219 HG12 0.07 0.08 -0.21 -0.04 1.49 1.38 1qyaA1 ILE 219 HG13 0.07 -0.03 -0.07 -0.04 1.21 1.14 1qyaA1 ILE 219 HG23 0.05 -0.02 -0.29 -0.04 0.93 0.64 1qyaA1 ILE 219 HD13 0.07 0.03 -0.06 -0.04 0.88 0.88 1qyaA1 VAL 220 H 0.08 0.24 0.01 -0.55 8.24 8.02 1qyaA1 VAL 220 HA 0.13 -0.02 0.24 -0.75 4.13 3.72 1qyaA1 VAL 220 HB 0.09 0.02 0.14 -0.04 2.12 2.33 1qyaA1 VAL 220 HG13 0.15 0.01 -0.08 -0.04 0.97 1.01 1qyaA1 VAL 220 HG23 0.07 0.02 -0.00 -0.04 0.95 1.00 1qyaA1 GLU 221 H 0.07 0.18 -0.04 -0.55 8.60 8.25 1qyaA1 GLU 221 HA -0.04 0.34 0.91 -0.75 4.29 4.75 1qyaA1 GLU 221 HB2 0.06 -0.00 -0.21 -0.04 2.09 1.89 1qyaA1 GLU 221 HB3 -0.00 -0.03 -0.00 -0.04 1.99 1.92 1qyaA1 GLU 221 HG2 -0.18 0.09 -0.20 -0.04 2.34 2.01 1qyaA1 GLU 221 HG3 -0.61 0.06 -0.07 -0.04 2.34 1.68 1qyaA1 ASP 222 H -0.05 0.44 0.15 -0.55 8.40 8.39 1qyaA1 ASP 222 HA -0.01 0.16 0.66 -0.75 4.63 4.68 1qyaA1 ASP 222 HB2 -0.00 0.02 -0.03 -0.04 2.71 2.66 1qyaA1 ASP 222 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.58 1qyaA1 PRO 223 HA -0.03 -0.01 0.45 -0.51 4.44 4.34 1qyaA1 PRO 223 HB2 -0.05 -0.05 -0.06 -0.04 2.28 2.09 1qyaA1 PRO 223 HB3 -0.01 0.18 0.07 -0.04 2.02 2.22 1qyaA1 PRO 223 HG2 -0.04 0.01 0.18 -0.04 2.03 2.14 1qyaA1 PRO 223 HG3 -0.01 0.08 0.11 -0.04 2.03 2.18 1qyaA1 PRO 223 HD2 -0.07 0.03 0.22 -0.04 3.68 3.82 1qyaA1 PRO 223 HD3 -0.02 0.28 0.31 -0.04 3.65 4.18 1qyaA1 VAL 224 H -0.08 0.18 -0.17 -0.55 8.24 7.63 1qyaA1 VAL 224 HA -0.09 0.11 0.60 -0.75 4.13 4.00 1qyaA1 VAL 224 HB 0.06 -0.03 -0.04 -0.04 2.12 2.07 1qyaA1 VAL 224 HG13 -0.30 -0.02 -0.22 -0.04 0.97 0.39 1qyaA1 VAL 224 HG23 0.02 0.07 -0.35 -0.04 0.95 0.64 1qyaA1 THR 225 H -0.18 0.22 -0.08 -0.55 8.28 7.69 1qyaA1 THR 225 HA -0.07 0.22 0.71 -0.75 4.39 4.50 1qyaA1 THR 225 HB -0.27 -0.05 0.04 -0.04 4.32 4.00 1qyaA1 THR 225 HG23 -0.14 -0.02 -0.17 -0.04 1.22 0.85 1qyaA1 GLY 226 H -0.05 0.31 0.13 -0.55 8.43 8.27 1qyaA1 GLY 226 HA2 -0.25 0.06 0.35 -0.51 4.01 3.66 1qyaA1 GLY 226 HA3 -0.06 0.12 0.30 -0.51 4.01 3.86 1qyaA1 ASN 227 H -0.11 0.12 -0.20 -0.55 8.53 7.80 1qyaA1 ASN 227 HA -0.12 0.09 0.30 -0.75 4.76 4.28 1qyaA1 ASN 227 HB2 -0.13 -0.00 -0.04 -0.04 2.88 2.67 1qyaA1 ASN 227 HB3 -0.12 0.20 0.10 -0.04 2.79 2.94 1qyaA1 ASN 227 HD21 0.04 0.14 -0.04 -0.04 7.03 7.13 1qyaA1 ASN 227 HD22 0.12 0.03 -0.03 -0.04 7.74 7.81 1qyaA1 ALA 228 H -0.34 0.15 -0.60 -0.55 8.40 7.06 1qyaA1 ALA 228 HA -0.45 0.22 0.75 -0.75 4.34 4.11 1qyaA1 ALA 228 HB3 -1.09 0.02 -0.08 -0.04 1.41 0.23 1qyaA1 ASN 229 H -0.42 0.37 0.02 -0.55 8.53 7.95 1qyaA1 ASN 229 HA -0.28 0.07 0.30 -0.75 4.76 4.09 1qyaA1 ASN 229 HB2 -0.26 0.03 0.06 -0.04 2.88 2.67 1qyaA1 ASN 229 HB3 -0.17 0.01 -0.06 -0.04 2.79 2.52 1qyaA1 ASN 229 HD21 -0.07 -0.01 -0.14 -0.04 7.03 6.78 1qyaA1 ASN 229 HD22 -0.31 0.33 0.00 -0.04 7.74 7.73 1qyaA1 GLY 230 H -0.19 0.48 -0.13 -0.55 8.43 8.04 1qyaA1 GLY 230 HA2 -0.09 0.02 0.36 -0.51 4.01 3.79 1qyaA1 GLY 230 HA3 -0.10 0.08 0.17 -0.51 4.01 3.66 1qyaA1 PRO 231 HA -0.03 0.06 0.32 -0.51 4.44 4.28 1qyaA1 PRO 231 HB2 -0.09 0.14 -0.19 -0.04 2.28 2.09 1qyaA1 PRO 231 HB3 -0.07 -0.07 -0.42 -0.04 2.02 1.42 1qyaA1 PRO 231 HG2 -0.15 0.38 -0.02 -0.04 2.03 2.19 1qyaA1 PRO 231 HG3 -0.11 -0.28 -0.19 -0.04 2.03 1.41 1qyaA1 PRO 231 HD2 -0.22 0.03 -0.80 -0.04 3.68 2.65 1qyaA1 PRO 231 HD3 -0.13 0.04 -0.14 -0.04 3.65 3.37 1qyaA1 MET 232 H -0.16 0.51 -0.34 -0.55 8.47 7.94 1qyaA1 MET 232 HA -0.05 0.04 0.35 -0.75 4.52 4.10 1qyaA1 MET 232 HB2 -0.23 0.05 -0.01 -0.04 2.15 1.93 1qyaA1 MET 232 HB3 -0.18 0.09 0.06 -0.04 2.03 1.96 1qyaA1 MET 232 HG2 -0.32 -0.03 -0.31 -0.04 2.63 1.93 1qyaA1 MET 232 HG3 -1.67 0.01 -0.10 -0.04 2.56 0.76 1qyaA1 MET 232 HE3 -0.08 -0.00 -0.13 -0.04 2.10 1.85 1qyaA1 GLY 233 H -0.03 0.51 -0.27 -0.55 8.43 8.09 1qyaA1 GLY 233 HA2 0.05 -0.01 0.29 -0.51 4.01 3.83 1qyaA1 GLY 233 HA3 0.01 0.05 0.23 -0.51 4.01 3.79 1qyaA1 ALA 234 H 0.08 0.43 -0.18 -0.55 8.40 8.18 1qyaA1 ALA 234 HA 0.12 -0.01 0.41 -0.75 4.34 4.10 1qyaA1 ALA 234 HB3 0.12 0.04 0.03 -0.04 1.41 1.55 1qyaA1 TRP 235 H 0.45 0.58 -0.27 -0.55 7.97 8.18 1qyaA1 TRP 235 HA 0.04 0.01 0.36 -0.75 4.62 4.28 1qyaA1 TRP 235 HB2 0.34 0.03 0.03 -0.04 3.23 3.59 1qyaA1 TRP 235 HB3 0.16 0.11 0.12 -0.04 3.23 3.58 1qyaA1 TRP 235 HD1 0.27 -0.01 -0.09 -0.04 7.22 7.34 1qyaA1 TRP 235 HE1 0.26 -0.00 -0.10 -0.04 10.20 10.32 1qyaA1 TRP 235 HE3 0.27 0.04 -0.26 -0.04 7.59 7.60 1qyaA1 TRP 235 HZ2 0.04 0.28 0.02 -0.04 7.44 7.73 1qyaA1 TRP 235 HZ3 0.34 -0.03 -0.11 -0.04 7.13 7.28 1qyaA1 TRP 235 HH2 0.06 0.01 -0.06 -0.04 7.19 7.15 1qyaA1 LEU 236 H 0.36 0.52 -0.21 -0.55 8.37 8.51 1qyaA1 LEU 236 HA 0.17 0.04 0.34 -0.75 4.35 4.14 1qyaA1 LEU 236 HB2 0.16 0.13 0.07 -0.04 1.64 1.96 1qyaA1 LEU 236 HB3 0.17 -0.12 -0.04 -0.04 1.64 1.60 1qyaA1 LEU 236 HG 0.42 0.22 -0.01 -0.04 1.64 2.23 1qyaA1 LEU 236 HD13 0.11 -0.04 -0.18 -0.04 0.93 0.78 1qyaA1 LEU 236 HD23 0.51 -0.01 -0.11 -0.04 0.89 1.25 1qyaA1 VAL 237 H 0.07 0.43 -0.24 -0.55 8.24 7.95 1qyaA1 VAL 237 HA -0.01 0.01 0.50 -0.75 4.13 3.88 1qyaA1 VAL 237 HB 0.02 0.16 0.08 -0.04 2.12 2.33 1qyaA1 VAL 237 HG13 -0.12 0.01 -0.44 -0.04 0.97 0.37 1qyaA1 VAL 237 HG23 -0.11 0.01 -0.09 -0.04 0.95 0.71 1qyaA1 HIS 238 H 0.00 0.54 -0.05 -0.55 8.41 8.36 1qyaA1 HIS 238 HA -0.22 0.08 0.42 -0.75 4.63 4.16 1qyaA1 HIS 238 HB2 -0.31 -0.01 0.11 -0.04 3.26 3.02 1qyaA1 HIS 238 HB3 -0.85 0.04 0.14 -0.04 3.20 2.49 1qyaA1 HIS 238 HD2 -1.81 0.00 -0.12 -0.04 6.97 5.00 1qyaA1 HIS 238 HE1 -0.15 -0.04 -0.01 -0.04 7.75 7.51 1qyaA1 HIS 239 H -0.43 0.49 -0.26 -0.55 8.41 7.66 1qyaA1 HIS 239 HA -0.45 0.15 0.81 -0.75 4.63 4.39 1qyaA1 HIS 239 HB2 -0.91 0.04 0.03 -0.04 3.26 2.39 1qyaA1 HIS 239 HB3 -0.49 -0.02 0.12 -0.04 3.20 2.76 1qyaA1 HIS 239 HD2 -2.65 -0.01 -0.04 -0.04 6.97 4.22 1qyaA1 HIS 239 HE1 -0.16 -0.05 -0.03 -0.04 7.75 7.46 1qyaA1 ASN 240 H -0.12 0.40 -0.50 -0.55 8.53 7.77 1qyaA1 ASN 240 HA 0.05 0.01 0.33 -0.75 4.76 4.40 1qyaA1 ASN 240 HB2 -0.05 0.07 -0.08 -0.04 2.88 2.78 1qyaA1 ASN 240 HB3 -0.05 0.04 -0.02 -0.04 2.79 2.72 1qyaA1 ASN 240 HD21 -0.07 -0.09 -0.02 -0.04 7.03 6.81 1qyaA1 ASN 240 HD22 -0.05 0.00 0.00 -0.04 7.74 7.66 1qyaA1 VAL 241 H 0.02 0.48 0.04 -0.55 8.24 8.23 1qyaA1 VAL 241 HA 0.01 0.17 0.43 -0.75 4.13 3.98 1qyaA1 VAL 241 HB 0.12 -0.09 0.04 -0.04 2.12 2.15 1qyaA1 VAL 241 HG13 0.17 -0.02 -0.14 -0.04 0.97 0.94 1qyaA1 VAL 241 HG23 -0.10 0.00 -0.17 -0.04 0.95 0.64 1qyaA1 LEU 242 H 0.11 0.10 -0.01 -0.55 8.37 8.02 1qyaA1 LEU 242 HA 0.07 0.21 0.87 -0.75 4.35 4.75 1qyaA1 LEU 242 HB2 0.12 -0.08 -0.03 -0.04 1.64 1.62 1qyaA1 LEU 242 HB3 0.09 0.10 -0.05 -0.04 1.64 1.74 1qyaA1 LEU 242 HG 0.14 -0.06 -0.17 -0.04 1.64 1.52 1qyaA1 LEU 242 HD13 0.10 -0.02 -0.06 -0.04 0.93 0.91 1qyaA1 LEU 242 HD23 0.09 0.04 -0.02 -0.04 0.89 0.96 1qyaA1 PRO 243 HA -0.09 0.06 0.48 -0.51 4.44 4.38 1qyaA1 PRO 243 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 1qyaA1 PRO 243 HB3 -0.03 0.02 0.07 -0.04 2.02 2.04 1qyaA1 PRO 243 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 1qyaA1 PRO 243 HG3 -0.01 0.07 0.04 -0.04 2.03 2.09 1qyaA1 PRO 243 HD2 0.04 0.05 0.17 -0.04 3.68 3.89 1qyaA1 PRO 243 HD3 0.03 0.28 0.14 -0.04 3.65 4.06 1qyaA1 HIS 244 H -0.31 0.29 0.23 -0.55 8.41 8.08 1qyaA1 HIS 244 HA 0.01 0.13 0.48 -0.75 4.63 4.49 1qyaA1 HIS 244 HB2 0.01 -0.10 0.09 -0.04 3.26 3.22 1qyaA1 HIS 244 HB3 0.01 0.18 -0.10 -0.04 3.20 3.25 1qyaA1 HIS 244 HD2 0.01 0.34 -0.11 -0.04 6.97 7.16 1qyaA1 HIS 244 HE1 -0.01 -0.00 -0.09 -0.04 7.75 7.61 1qyaA1 ASP 245 H 0.16 0.21 0.17 -0.55 8.40 8.39 1qyaA1 ASP 245 HA 0.02 0.22 0.57 -0.75 4.63 4.69 1qyaA1 ASP 245 HB2 0.03 0.05 0.18 -0.04 2.71 2.93 1qyaA1 ASP 245 HB3 0.04 0.04 0.08 -0.04 2.70 2.82 1qyaA1 GLY 246 H 0.67 0.10 -0.47 -0.55 8.43 8.18 1qyaA1 GLY 246 HA2 0.34 0.05 0.18 -0.51 4.01 4.07 1qyaA1 GLY 246 HA3 0.11 0.14 0.48 -0.51 4.01 4.23 1qyaA1 ASN 247 H 0.09 -0.12 -0.29 -0.55 8.53 7.67 1qyaA1 ASN 247 HA 0.02 0.37 1.00 -0.75 4.76 5.39 1qyaA1 ASN 247 HB2 0.03 -0.07 0.04 -0.04 2.88 2.84 1qyaA1 ASN 247 HB3 0.01 0.01 0.00 -0.04 2.79 2.77 1qyaA1 ASN 247 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 1qyaA1 ASN 247 HD22 0.02 -0.06 -0.02 -0.04 7.74 7.65 1qyaA1 VAL 248 H 0.02 0.07 0.15 -0.55 8.24 7.94 1qyaA1 VAL 248 HA -0.03 0.43 0.92 -0.75 4.13 4.70 1qyaA1 VAL 248 HB 0.01 -0.07 0.04 -0.04 2.12 2.05 1qyaA1 VAL 248 HG13 -0.00 -0.01 -0.24 -0.04 0.97 0.68 1qyaA1 VAL 248 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.70 1qyaA1 LEU 249 H -0.05 0.62 0.24 -0.55 8.37 8.63 1qyaA1 LEU 249 HA 0.02 0.13 0.85 -0.75 4.35 4.59 1qyaA1 LEU 249 HB2 -0.12 -0.01 -0.04 -0.04 1.64 1.43 1qyaA1 LEU 249 HB3 -0.06 -0.01 0.08 -0.04 1.64 1.60 1qyaA1 LEU 249 HG 0.02 -0.01 -0.43 -0.04 1.64 1.17 1qyaA1 LEU 249 HD13 0.08 -0.00 -0.02 -0.04 0.93 0.95 1qyaA1 LEU 249 HD23 0.04 0.02 -0.15 -0.04 0.89 0.76 1qyaA1 ARG 250 H 0.02 0.21 0.12 -0.55 8.46 8.26 1qyaA1 ARG 250 HA -0.00 0.33 1.05 -0.75 4.34 4.96 1qyaA1 ARG 250 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 1qyaA1 ARG 250 HB3 0.00 0.01 -0.05 -0.04 1.80 1.72 1qyaA1 ARG 250 HG2 -0.00 0.04 -0.06 -0.04 1.67 1.61 1qyaA1 ARG 250 HG3 0.00 -0.06 -0.17 -0.04 1.67 1.40 1qyaA1 ARG 250 HD2 0.01 0.01 -0.05 -0.04 3.22 3.14 1qyaA1 ARG 250 HD3 0.00 -0.01 -0.10 -0.04 3.22 3.08 1qyaA1 VAL 251 H -0.01 0.66 0.35 -0.55 8.24 8.70 1qyaA1 VAL 251 HA 0.01 0.40 0.94 -0.75 4.13 4.72 1qyaA1 VAL 251 HB -0.01 -0.06 0.07 -0.04 2.12 2.08 1qyaA1 VAL 251 HG13 0.01 -0.02 -0.36 -0.04 0.97 0.56 1qyaA1 VAL 251 HG23 0.04 0.00 -0.25 -0.04 0.95 0.70 1qyaA1 LYS 252 H -0.01 0.65 0.36 -0.55 8.42 8.86 1qyaA1 LYS 252 HA -0.11 0.12 0.96 -0.75 4.32 4.53 1qyaA1 LYS 252 HB2 -0.03 0.01 0.11 -0.04 1.87 1.92 1qyaA1 LYS 252 HB3 -0.06 -0.03 0.25 -0.04 1.79 1.91 1qyaA1 LYS 252 HG2 -0.37 0.03 -0.15 -0.04 1.46 0.93 1qyaA1 LYS 252 HG3 -0.10 -0.04 -0.05 -0.04 1.46 1.24 1qyaA1 LYS 252 HD2 0.07 0.01 -0.02 -0.04 1.69 1.70 1qyaA1 LYS 252 HD3 0.07 -0.01 -0.07 -0.04 1.68 1.63 1qyaA1 LYS 252 HE2 0.00 -0.03 -0.07 -0.04 2.99 2.85 1qyaA1 LYS 252 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1qyaA1 GLY 253 H -0.15 0.78 0.37 -0.55 8.43 8.88 1qyaA1 GLY 253 HA2 -0.08 0.06 0.81 -0.51 4.01 4.30 1qyaA1 GLY 253 HA3 -0.10 -0.02 0.35 -0.51 4.01 3.72 1qyaA1 HIS 254 H 0.05 0.67 0.42 -0.55 8.41 9.01 1qyaA1 HIS 254 HA -0.01 0.25 1.12 -0.75 4.63 5.24 1qyaA1 HIS 254 HB2 0.01 0.01 0.31 -0.04 3.26 3.56 1qyaA1 HIS 254 HB3 0.01 -0.05 0.18 -0.04 3.20 3.29 1qyaA1 HIS 254 HD2 0.02 0.11 0.04 -0.04 6.97 7.10 1qyaA1 HIS 254 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.62 1qyaA1 GLN 255 H 0.07 0.56 0.42 -0.55 8.47 8.98 1qyaA1 GLN 255 HA 0.04 0.18 0.82 -0.75 4.36 4.65 1qyaA1 GLN 255 HB2 0.04 -0.07 -0.32 -0.04 2.15 1.77 1qyaA1 GLN 255 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.02 1qyaA1 GLN 255 HG2 0.01 0.19 0.12 -0.04 2.40 2.67 1qyaA1 GLN 255 HG3 0.11 0.08 -0.13 -0.04 2.39 2.41 1qyaA1 GLN 255 HE21 -0.05 -0.16 -0.27 -0.04 6.97 6.45 1qyaA1 GLN 255 HE22 -0.02 0.39 -0.18 -0.04 7.69 7.83 1qyaA1 GLY 256 H -0.00 0.20 0.30 -0.55 8.43 8.39 1qyaA1 GLY 256 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 1qyaA1 GLY 256 HA3 0.01 0.41 0.47 -0.51 4.01 4.38 1qyaA1 ARG 257 H 0.01 0.13 -0.04 -0.55 8.46 8.01 1qyaA1 ARG 257 HA 0.02 0.05 0.28 -0.75 4.34 3.94 1qyaA1 ARG 257 HB2 0.01 0.01 0.06 -0.04 1.90 1.94 1qyaA1 ARG 257 HB3 0.01 -0.00 0.08 -0.04 1.80 1.84 1qyaA1 ARG 257 HG2 0.00 0.05 -0.13 -0.04 1.67 1.55 1qyaA1 ARG 257 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 1qyaA1 ARG 257 HD2 -0.01 0.03 -0.03 -0.04 3.22 3.17 1qyaA1 ARG 257 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.15 1qyaA1 ALA 258 H 0.01 0.07 -0.09 -0.55 8.40 7.84 1qyaA1 ALA 258 HA 0.02 0.10 0.40 -0.75 4.34 4.11 1qyaA1 ALA 258 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1qyaA1 LEU 259 H 0.01 0.05 -0.41 -0.55 8.37 7.48 1qyaA1 LEU 259 HA 0.02 0.17 0.66 -0.75 4.35 4.44 1qyaA1 LEU 259 HB2 0.01 0.04 0.05 -0.04 1.64 1.70 1qyaA1 LEU 259 HB3 0.02 0.05 0.10 -0.04 1.64 1.77 1qyaA1 LEU 259 HG -0.01 -0.11 -0.09 -0.04 1.64 1.40 1qyaA1 LEU 259 HD13 -0.01 -0.00 -0.13 -0.04 0.93 0.74 1qyaA1 LEU 259 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 1qyaA1 GLY 260 H 0.02 0.39 -0.38 -0.55 8.43 7.92 1qyaA1 GLY 260 HA2 0.03 -0.02 0.35 -0.51 4.01 3.85 1qyaA1 GLY 260 HA3 0.03 0.09 0.63 -0.51 4.01 4.24 1qyaA1 ARG 261 H 0.02 0.42 -0.12 -0.55 8.46 8.23 1qyaA1 ARG 261 HA 0.05 0.19 0.82 -0.75 4.34 4.65 1qyaA1 ARG 261 HB2 0.02 -0.13 0.07 -0.04 1.90 1.82 1qyaA1 ARG 261 HB3 0.03 0.27 0.12 -0.04 1.80 2.18 1qyaA1 ARG 261 HG2 0.06 0.24 -0.25 -0.04 1.67 1.67 1qyaA1 ARG 261 HG3 0.04 0.09 -0.28 -0.04 1.67 1.48 1qyaA1 ARG 261 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.20 1qyaA1 ARG 261 HD3 0.03 -0.12 0.04 -0.04 3.22 3.13 1qyaA1 ASP 262 H 0.04 0.16 -0.14 -0.55 8.40 7.91 1qyaA1 ASP 262 HA 0.03 0.01 0.20 -0.75 4.63 4.13 1qyaA1 ASP 262 HB2 0.04 -0.01 0.08 -0.04 2.71 2.77 1qyaA1 ASP 262 HB3 0.04 0.02 -0.02 -0.04 2.70 2.70 1qyaA1 GLY 263 H 0.05 0.61 0.52 -0.55 8.43 9.06 1qyaA1 GLY 263 HA2 0.07 0.19 0.90 -0.51 4.01 4.66 1qyaA1 GLY 263 HA3 0.06 0.01 0.42 -0.51 4.01 3.99 1qyaA1 MET 264 H 0.09 0.63 0.40 -0.55 8.47 9.04 1qyaA1 MET 264 HA -0.09 0.00 1.10 -0.75 4.52 4.77 1qyaA1 MET 264 HB2 0.07 -0.05 -0.15 -0.04 2.15 1.97 1qyaA1 MET 264 HB3 0.03 0.00 0.04 -0.04 2.03 2.05 1qyaA1 MET 264 HG2 -0.11 -0.05 -0.14 -0.04 2.63 2.29 1qyaA1 MET 264 HG3 -0.30 0.11 -0.03 -0.04 2.56 2.29 1qyaA1 MET 264 HE3 0.05 -0.02 -0.07 -0.04 2.10 2.01 1qyaA1 ILE 265 H -0.19 0.78 0.37 -0.55 8.25 8.66 1qyaA1 ILE 265 HA -0.05 0.27 1.06 -0.75 4.18 4.71 1qyaA1 ILE 265 HB -0.27 -0.03 0.08 -0.04 1.89 1.63 1qyaA1 ILE 265 HG12 -1.29 0.12 -0.22 -0.04 1.49 0.06 1qyaA1 ILE 265 HG13 -0.60 -0.02 -0.30 -0.04 1.21 0.24 1qyaA1 ILE 265 HG23 -0.17 0.00 -0.14 -0.04 0.93 0.58 1qyaA1 ILE 265 HD13 -0.98 -0.00 -0.30 -0.04 0.88 -0.44 1qyaA1 GLU 266 H 0.01 0.54 0.33 -0.55 8.60 8.93 1qyaA1 GLU 266 HA -0.06 0.21 1.03 -0.75 4.29 4.73 1qyaA1 GLU 266 HB2 0.01 -0.08 0.14 -0.04 2.09 2.11 1qyaA1 GLU 266 HB3 -0.01 0.05 -0.06 -0.04 1.99 1.93 1qyaA1 GLU 266 HG2 -0.03 -0.05 -0.12 -0.04 2.34 2.11 1qyaA1 GLU 266 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22 1qyaA1 VAL 267 H -0.04 0.95 0.44 -0.55 8.24 9.04 1qyaA1 VAL 267 HA -0.04 0.22 1.05 -0.75 4.13 4.61 1qyaA1 VAL 267 HB -0.04 -0.04 0.22 -0.04 2.12 2.22 1qyaA1 VAL 267 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.82 1qyaA1 VAL 267 HG23 -0.09 0.03 -0.22 -0.04 0.95 0.63 1qyaA1 THR 268 H -0.02 0.71 0.34 -0.55 8.28 8.76 1qyaA1 THR 268 HA -0.01 0.23 1.03 -0.75 4.39 4.88 1qyaA1 THR 268 HB -0.02 -0.06 0.13 -0.04 4.32 4.34 1qyaA1 THR 268 HG23 -0.01 -0.00 -0.17 -0.04 1.22 1.00 1qyaA1 VAL 269 H -0.02 0.80 0.32 -0.55 8.24 8.79 1qyaA1 VAL 269 HA -0.02 0.26 1.08 -0.75 4.13 4.69 1qyaA1 VAL 269 HB -0.04 -0.11 0.12 -0.04 2.12 2.05 1qyaA1 VAL 269 HG13 -0.01 0.04 -0.15 -0.04 0.97 0.81 1qyaA1 VAL 269 HG23 -0.00 0.04 -0.29 -0.04 0.95 0.66 1qyaA1 THR 270 H -0.02 0.53 0.33 -0.55 8.28 8.57 1qyaA1 THR 270 HA -0.02 0.19 0.86 -0.75 4.39 4.67 1qyaA1 THR 270 HB -0.02 -0.15 0.22 -0.04 4.32 4.33 1qyaA1 THR 270 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.14 1qyaA1 ILE 271 H -0.02 0.63 0.29 -0.55 8.25 8.60 1qyaA1 ILE 271 HA -0.03 0.28 0.85 -0.75 4.18 4.53 1qyaA1 ILE 271 HB -0.05 -0.06 -0.52 -0.04 1.89 1.22 1qyaA1 ILE 271 HG12 -0.14 0.07 -0.54 -0.04 1.49 0.84 1qyaA1 ILE 271 HG13 -0.10 0.07 -0.61 -0.04 1.21 0.53 1qyaA1 ILE 271 HG23 -0.06 -0.02 -0.39 -0.04 0.93 0.42 1qyaA1 ILE 271 HD13 -0.46 -0.05 -0.43 -0.04 0.88 -0.10 1qyaA1 ARG 272 H 0.00 0.74 0.25 -0.55 8.46 8.89 1qyaA1 ARG 272 HA 0.01 0.13 0.82 -0.75 4.34 4.54 1qyaA1 ARG 272 HB2 0.00 0.01 -0.09 -0.04 1.90 1.78 1qyaA1 ARG 272 HB3 0.01 0.05 0.07 -0.04 1.80 1.88 1qyaA1 ARG 272 HG2 0.01 0.02 -0.17 -0.04 1.67 1.49 1qyaA1 ARG 272 HG3 0.01 -0.03 0.09 -0.04 1.67 1.70 1qyaA1 ARG 272 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.15 1qyaA1 ARG 272 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 1qyaA1 ASP 273 H 0.02 0.18 0.14 -0.55 8.40 8.18 1qyaA1 ASP 273 HA 0.02 0.02 0.33 -0.75 4.63 4.24 1qyaA1 ASP 273 HB2 0.01 0.18 0.05 -0.04 2.71 2.92 1qyaA1 ASP 273 HB3 0.01 0.02 0.21 -0.04 2.70 2.90 1qyaA1 ASN 274 H 0.04 0.07 -0.28 -0.55 8.53 7.82 1qyaA1 ASN 274 HA 0.08 -0.06 0.12 -0.75 4.76 4.16 1qyaA1 ASN 274 HB2 0.02 0.17 -0.13 -0.04 2.88 2.90 1qyaA1 ASN 274 HB3 0.05 0.08 0.15 -0.04 2.79 3.03 1qyaA1 ASN 274 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.89 1qyaA1 ASN 274 HD22 0.01 0.06 -0.13 -0.04 7.74 7.64 1qyaA1 GLN 275 H 0.02 0.28 -0.48 -0.55 8.47 7.74 1qyaA1 GLN 275 HA 0.05 0.22 0.71 -0.75 4.36 4.58 1qyaA1 GLN 275 HB2 0.04 0.05 -0.01 -0.04 2.15 2.19 1qyaA1 GLN 275 HB3 0.08 0.04 -0.01 -0.04 2.02 2.09 1qyaA1 GLN 275 HG2 0.02 0.11 -0.37 -0.04 2.40 2.13 1qyaA1 GLN 275 HG3 0.05 -0.08 -0.05 -0.04 2.39 2.27 1qyaA1 GLN 275 HE21 -0.09 0.01 0.04 -0.04 6.97 6.90 1qyaA1 GLN 275 HE22 -0.01 -0.06 -0.01 -0.04 7.69 7.57 1qyaA1 PRO 276 HA 0.00 0.14 0.57 -0.51 4.44 4.64 1qyaA1 PRO 276 HB2 0.05 -0.01 -0.04 -0.04 2.28 2.25 1qyaA1 PRO 276 HB3 0.07 -0.01 0.09 -0.04 2.02 2.13 1qyaA1 PRO 276 HG2 0.17 0.05 0.10 -0.04 2.03 2.30 1qyaA1 PRO 276 HG3 0.32 0.12 0.06 -0.04 2.03 2.49 1qyaA1 PRO 276 HD2 0.16 0.12 0.17 -0.04 3.68 4.10 1qyaA1 PRO 276 HD3 0.10 0.14 0.04 -0.04 3.65 3.89 1qyaA1 GLU 277 H -0.00 0.64 0.40 -0.55 8.60 9.09 1qyaA1 GLU 277 HA -0.00 0.17 0.79 -0.75 4.29 4.50 1qyaA1 GLU 277 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 1qyaA1 GLU 277 HB3 -0.01 -0.04 -0.06 -0.04 1.99 1.83 1qyaA1 GLU 277 HG2 0.00 0.05 -0.07 -0.04 2.34 2.28 1qyaA1 GLU 277 HG3 0.00 -0.06 -0.07 -0.04 2.34 2.17 1qyaA1 LYS 278 H -0.02 0.25 0.28 -0.55 8.42 8.38 1qyaA1 LYS 278 HA -0.03 0.22 0.74 -0.75 4.32 4.50 1qyaA1 LYS 278 HB2 -0.02 0.10 -0.10 -0.04 1.87 1.81 1qyaA1 LYS 278 HB3 -0.02 -0.10 0.03 -0.04 1.79 1.66 1qyaA1 LYS 278 HG2 -0.03 -0.08 -0.25 -0.04 1.46 1.06 1qyaA1 LYS 278 HG3 -0.03 0.08 -0.00 -0.04 1.46 1.46 1qyaA1 LYS 278 HD2 -0.03 -0.03 -0.06 -0.04 1.69 1.53 1qyaA1 LYS 278 HD3 -0.02 0.06 -0.02 -0.04 1.68 1.65 1qyaA1 LYS 278 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1qyaA1 LYS 278 HE3 -0.02 -0.05 -0.06 -0.04 2.99 2.82 1qyaA1 VAL 279 H -0.04 0.34 0.16 -0.55 8.24 8.15 1qyaA1 VAL 279 HA -0.03 0.27 1.04 -0.75 4.13 4.66 1qyaA1 VAL 279 HB -0.05 0.01 0.06 -0.04 2.12 2.10 1qyaA1 VAL 279 HG13 -0.04 -0.03 -0.19 -0.04 0.97 0.66 1qyaA1 VAL 279 HG23 -0.03 0.00 -0.21 -0.04 0.95 0.68 1qyaA1 THR 280 H -0.03 0.68 0.36 -0.55 8.28 8.74 1qyaA1 THR 280 HA -0.04 0.25 0.98 -0.75 4.39 4.82 1qyaA1 THR 280 HB -0.03 -0.02 0.12 -0.04 4.32 4.35 1qyaA1 THR 280 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.90 1qyaA1 ILE 281 H -0.02 0.60 0.37 -0.55 8.25 8.65 1qyaA1 ILE 281 HA -0.02 0.36 1.00 -0.75 4.18 4.77 1qyaA1 ILE 281 HB -0.01 -0.03 0.08 -0.04 1.89 1.89 1qyaA1 ILE 281 HG12 -0.00 0.11 0.05 -0.04 1.49 1.61 1qyaA1 ILE 281 HG13 0.05 -0.09 0.03 -0.04 1.21 1.16 1qyaA1 ILE 281 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.73 1qyaA1 ILE 281 HD13 0.09 -0.02 -0.06 -0.04 0.88 0.85 1qyaA1 SER 282 H 0.04 0.48 0.37 -0.55 8.46 8.80 1qyaA1 SER 282 HA 0.07 0.00 1.10 -0.75 4.49 4.90 1qyaA1 SER 282 HB2 0.04 0.00 0.01 -0.04 3.95 3.96 1qyaA1 SER 282 HB3 0.05 0.00 -0.03 -0.04 3.93 3.90 1qyaA1 GLY 283 H 0.08 0.60 0.44 -0.55 8.43 9.00 1qyaA1 GLY 283 HA2 0.15 0.09 0.61 -0.51 4.01 4.36 1qyaA1 GLY 283 HA3 0.28 0.07 0.53 -0.51 4.01 4.37 1qyaA1 THR 284 H 0.05 0.11 0.17 -0.55 8.28 8.06 1qyaA1 THR 284 HA 0.04 0.27 0.97 -0.75 4.39 4.92 1qyaA1 THR 284 HB 0.07 -0.06 0.08 -0.04 4.32 4.37 1qyaA1 THR 284 HG23 -0.00 0.04 -0.21 -0.04 1.22 1.01 1qyaA1 ALA 285 H -0.35 0.42 0.32 -0.55 8.40 8.24 1qyaA1 ALA 285 HA -0.30 0.11 0.72 -0.75 4.34 4.12 1qyaA1 ALA 285 HB3 -0.74 -0.02 -0.11 -0.04 1.41 0.50 1qyaA1 VAL 286 H -0.27 0.54 0.26 -0.55 8.24 8.22 1qyaA1 VAL 286 HA -0.13 0.11 0.72 -0.75 4.13 4.08 1qyaA1 VAL 286 HB -0.09 0.09 -0.15 -0.04 2.12 1.93 1qyaA1 VAL 286 HG13 -0.11 -0.02 -0.33 -0.04 0.97 0.47 1qyaA1 VAL 286 HG23 -0.05 0.02 -0.17 -0.04 0.95 0.71 1qyaA1 ILE 287 H 0.09 0.20 0.09 -0.55 8.25 8.07 1qyaA1 ILE 287 HA 0.02 0.12 0.80 -0.75 4.18 4.37 1qyaA1 ILE 287 HB 0.17 0.02 0.14 -0.04 1.89 2.18 1qyaA1 ILE 287 HG12 0.17 0.01 -0.09 -0.04 1.49 1.54 1qyaA1 ILE 287 HG13 0.24 -0.09 -0.13 -0.04 1.21 1.18 1qyaA1 ILE 287 HG23 0.23 0.01 -0.19 -0.04 0.93 0.94 1qyaA1 ILE 287 HD13 0.16 0.01 -0.07 -0.04 0.88 0.94 1qyaA1 LEU 288 H -0.07 0.52 0.40 -0.55 8.37 8.67 1qyaA1 LEU 288 HA -0.05 0.08 0.65 -0.75 4.35 4.28 1qyaA1 LEU 288 HB2 -0.28 0.01 0.11 -0.04 1.64 1.45 1qyaA1 LEU 288 HB3 -0.04 -0.01 0.06 -0.04 1.64 1.60 1qyaA1 LEU 288 HG -0.09 0.04 0.01 -0.04 1.64 1.56 1qyaA1 LEU 288 HD13 -0.27 -0.01 -0.01 -0.04 0.93 0.60 1qyaA1 LEU 288 HD23 -0.27 -0.03 -0.08 -0.04 0.89 0.47 1qyaA1 PHE 289 H -0.23 0.30 0.23 -0.55 8.34 8.09 1qyaA1 PHE 289 HA -0.01 0.11 0.29 -0.75 4.62 4.25 1qyaA1 PHE 289 HB2 -0.11 0.01 0.14 -0.04 3.15 3.15 1qyaA1 PHE 289 HB3 -0.06 0.18 0.15 -0.04 3.06 3.29 1qyaA1 PHE 289 HD2 -0.10 0.04 -0.30 -0.04 7.28 6.88 1qyaA1 PHE 289 HE2 -0.13 0.01 -0.09 -0.04 7.38 7.13 1qyaA1 PHE 289 HZ 0.14 0.04 -0.05 -0.04 7.32 7.40 1qyaA1 HIS 290 H -0.14 0.31 0.24 -0.55 8.41 8.28 1qyaA1 HIS 290 HA -0.24 0.32 0.76 -0.75 4.63 4.72 1qyaA1 HIS 290 HB2 -1.16 0.05 0.05 -0.04 3.26 2.16 1qyaA1 HIS 290 HB3 -0.72 -0.03 0.04 -0.04 3.20 2.45 1qyaA1 HIS 290 HD2 0.05 -0.03 -0.13 -0.04 6.97 6.81 1qyaA1 HIS 290 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 1qyaA1 ALA 291 H -0.19 0.50 0.36 -0.55 8.40 8.51 1qyaA1 ALA 291 HA -0.15 0.10 0.74 -0.75 4.34 4.28 1qyaA1 ALA 291 HB3 -0.16 0.03 -0.03 -0.04 1.41 1.21 1qyaA1 GLU 292 H -0.06 0.10 0.16 -0.55 8.60 8.26 1qyaA1 GLU 292 HA 0.02 0.28 0.84 -0.75 4.29 4.69 1qyaA1 GLU 292 HB2 0.00 -0.08 0.07 -0.04 2.09 2.05 1qyaA1 GLU 292 HB3 0.06 0.12 0.04 -0.04 1.99 2.17 1qyaA1 GLU 292 HG2 0.04 0.13 0.04 -0.04 2.34 2.51 1qyaA1 GLU 292 HG3 0.01 -0.09 0.07 -0.04 2.34 2.30 1qyaA1 TRP 293 H 0.30 0.39 0.14 -0.55 7.97 8.25 1qyaA1 TRP 293 HA 0.02 -0.01 0.50 -0.75 4.62 4.38 1qyaA1 TRP 293 HB2 0.02 0.05 0.13 -0.04 3.23 3.39 1qyaA1 TRP 293 HB3 0.02 -0.05 0.03 -0.04 3.23 3.19 1qyaA1 TRP 293 HD1 0.04 0.09 -0.37 -0.04 7.22 6.94 1qyaA1 TRP 293 HE1 0.07 0.06 -0.32 -0.04 10.20 9.96 1qyaA1 TRP 293 HE3 0.03 -0.07 -0.03 -0.04 7.59 7.48 1qyaA1 TRP 293 HZ2 0.07 -0.02 -0.08 -0.04 7.44 7.36 1qyaA1 TRP 293 HZ3 0.04 -0.01 -0.06 -0.04 7.13 7.07 1qyaA1 TRP 293 HH2 0.07 0.02 -0.05 -0.04 7.19 7.18 1qyaA1 ALA 294 H 0.13 0.12 0.15 -0.55 8.40 8.26 1qyaA1 ALA 294 HA 0.08 0.15 0.63 -0.75 4.34 4.45 1qyaA1 ALA 294 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 1qyaA1 ILE 295 H 0.25 0.08 -0.31 -0.55 8.25 7.72 1qyaA1 ILE 295 HA 0.07 0.16 0.82 -0.75 4.18 4.48 1qyaA1 ILE 295 HB 0.06 0.04 -0.03 -0.04 1.89 1.92 1qyaA1 ILE 295 HG12 0.30 -0.02 -0.07 -0.04 1.49 1.66 1qyaA1 ILE 295 HG13 0.31 -0.04 -0.06 -0.04 1.21 1.38 1qyaA1 ILE 295 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.84 1qyaA1 ILE 295 HD13 0.02 0.02 -0.18 -0.04 0.88 0.70 1qyaA1 GLU 296 H 0.03 0.12 0.08 -0.55 8.60 8.28 1qyaA1 GLU 296 HA 0.01 0.08 0.48 -0.75 4.29 4.12 1qyaA1 GLU 296 HB2 0.01 0.00 0.13 -0.04 2.09 2.19 1qyaA1 GLU 296 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 1qyaA1 GLU 296 HG2 -0.01 -0.00 -0.02 -0.04 2.34 2.26 1qyaA1 GLU 296 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1qyaA1 LEU 297 H -0.03 0.17 0.11 -0.55 8.37 8.07 1qyaA1 LEU 297 HA -0.13 0.06 0.18 -0.75 4.35 3.71 1qyaA1 LEU 297 HB2 -0.09 0.18 0.01 -0.04 1.64 1.70 1qyaA1 LEU 297 HB3 -0.13 -0.02 0.07 -0.04 1.64 1.51 1qyaA1 LEU 297 HG -0.05 -0.08 -0.16 -0.04 1.64 1.31 1qyaA1 LEU 297 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.79 1qyaA1 LEU 297 HD23 -0.06 0.02 0.02 -0.04 0.89 0.83