============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 40 0.900 19.712 11.740 4.602 -99.200 -91.000 PHE 45 1.000 31.764 24.479 -4.260 -99.200 -91.000 HIS 60 0.900 7.667 26.685 22.408 -99.200 -91.000 PHE 63 1.000 12.704 32.441 20.145 -99.200 -91.000 TRP 64 1.040 8.024 31.164 20.730 -99.200 -91.000 TRP6 64 1.020 8.001 32.482 18.762 -99.200 -91.000 PHE 80 1.000 3.502 44.490 24.695 -99.200 -91.000 PHE 90 1.000 3.909 32.325 16.247 -99.200 -91.000 HIS 91 0.900 4.220 30.917 26.241 -99.200 -91.000 PHE 99 1.000 14.968 25.646 10.671 -99.200 -91.000 PHE 100 1.000 20.962 29.975 15.820 -99.200 -91.000 TYR 116 0.840 31.249 28.495 -8.788 -99.200 -91.000 PHE 120 1.000 31.091 29.061 -1.864 -99.200 -91.000 PHE 122 1.000 23.279 36.716 -2.717 -99.200 -91.000 TRP 123 1.040 24.985 29.196 -4.360 -99.200 -91.000 TRP6 123 1.020 27.073 28.579 -5.283 -99.200 -91.000 HIS 125 0.900 20.467 34.245 3.755 -99.200 -91.000 HIS 133 0.900 9.386 23.009 1.255 -99.200 -91.000 TRP 136 1.040 6.182 24.286 7.566 -99.200 -91.000 TRP6 136 1.020 6.214 26.449 6.604 -99.200 -91.000 HIS 150 0.900 12.023 34.392 8.571 -99.200 -91.000 TYR 151 0.840 8.670 37.379 15.960 -99.200 -91.000 TRP 163 1.040 18.628 28.611 24.957 -99.200 -91.000 TRP6 163 1.020 16.954 30.235 24.542 -99.200 -91.000 TRP 169 1.040 26.959 28.359 14.923 -99.200 -91.000 TRP6 169 1.020 25.781 26.595 15.970 -99.200 -91.000 PHE 177 1.000 8.387 21.524 17.342 -99.200 -91.000 PHE 189 1.000 -0.976 27.755 -4.906 -99.200 -91.000 PHE 198 1.000 7.485 23.169 -20.088 -99.200 -91.000 TYR 199 0.840 10.802 30.028 -24.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ywqA1 SER 2 HA -0.01 -0.11 0.22 -0.75 4.49 3.84 1ywqA1 SER 2 HB2 -0.00 -0.03 0.10 -0.04 3.95 3.98 1ywqA1 SER 2 HB3 -0.00 0.09 0.09 -0.04 3.93 4.07 1ywqA1 ALA 3 H -0.01 0.26 0.05 -0.55 8.40 8.15 1ywqA1 ALA 3 HA -0.01 0.17 0.56 -0.75 4.34 4.30 1ywqA1 ALA 3 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1ywqA1 THR 4 H -0.01 -0.06 -0.36 -0.55 8.28 7.30 1ywqA1 THR 4 HA -0.02 0.18 0.68 -0.75 4.39 4.48 1ywqA1 THR 4 HB -0.01 -0.03 -0.03 -0.04 4.32 4.21 1ywqA1 THR 4 HG23 -0.01 -0.00 -0.05 -0.04 1.22 1.12 1ywqA1 THR 5 H -0.01 -0.08 -0.24 -0.55 8.28 7.40 1ywqA1 THR 5 HA -0.01 0.00 0.35 -0.75 4.39 3.98 1ywqA1 THR 5 HB -0.01 0.12 0.24 -0.04 4.32 4.63 1ywqA1 THR 5 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1ywqA1 THR 6 H -0.01 0.31 0.01 -0.55 8.28 8.05 1ywqA1 THR 6 HA -0.01 -0.09 0.34 -0.75 4.39 3.88 1ywqA1 THR 6 HB -0.01 -0.03 -0.04 -0.04 4.32 4.20 1ywqA1 THR 6 HG23 -0.01 0.00 0.07 -0.04 1.22 1.24 1ywqA1 ASN 7 H -0.01 -0.01 0.15 -0.55 8.53 8.11 1ywqA1 ASN 7 HA -0.02 0.27 0.60 -0.75 4.76 4.86 1ywqA1 ASN 7 HB2 -0.01 -0.04 0.16 -0.04 2.88 2.94 1ywqA1 ASN 7 HB3 -0.01 0.12 0.12 -0.04 2.79 2.98 1ywqA1 ASN 7 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.95 1ywqA1 ASN 7 HD22 -0.01 0.05 0.02 -0.04 7.74 7.76 1ywqA1 LEU 8 H -0.02 0.16 0.14 -0.55 8.37 8.11 1ywqA1 LEU 8 HA -0.02 0.17 0.34 -0.75 4.35 4.08 1ywqA1 LEU 8 HB2 -0.02 0.09 0.14 -0.04 1.64 1.81 1ywqA1 LEU 8 HB3 -0.01 -0.09 0.18 -0.04 1.64 1.68 1ywqA1 LEU 8 HG -0.01 -0.02 -0.24 -0.04 1.64 1.33 1ywqA1 LEU 8 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 1ywqA1 LEU 8 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.84 1ywqA1 LYS 9 H -0.01 0.11 -0.02 -0.55 8.42 7.94 1ywqA1 LYS 9 HA -0.01 0.08 0.35 -0.75 4.32 3.99 1ywqA1 LYS 9 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 1ywqA1 LYS 9 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 1ywqA1 LYS 9 HG2 -0.02 0.03 -0.26 -0.04 1.46 1.17 1ywqA1 LYS 9 HG3 -0.02 0.01 0.04 -0.04 1.46 1.45 1ywqA1 LYS 9 HD2 -0.02 -0.00 0.00 -0.04 1.69 1.63 1ywqA1 LYS 9 HD3 -0.02 -0.00 -0.03 -0.04 1.68 1.59 1ywqA1 LYS 9 HE2 -0.03 0.02 -0.04 -0.04 2.99 2.90 1ywqA1 LYS 9 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 1ywqA1 GLU 10 H -0.02 0.09 -0.37 -0.55 8.60 7.76 1ywqA1 GLU 10 HA -0.02 0.06 0.45 -0.75 4.29 4.02 1ywqA1 GLU 10 HB2 -0.02 0.11 0.04 -0.04 2.09 2.18 1ywqA1 GLU 10 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 1ywqA1 GLU 10 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.30 1ywqA1 GLU 10 HG3 -0.01 -0.10 0.01 -0.04 2.34 2.19 1ywqA1 ALA 11 H -0.02 0.45 -0.14 -0.55 8.40 8.14 1ywqA1 ALA 11 HA -0.03 0.04 0.34 -0.75 4.34 3.93 1ywqA1 ALA 11 HB3 -0.04 0.04 0.02 -0.04 1.41 1.39 1ywqA1 ILE 12 H -0.02 0.32 -0.30 -0.55 8.25 7.69 1ywqA1 ILE 12 HA -0.02 0.06 0.44 -0.75 4.18 3.90 1ywqA1 ILE 12 HB -0.00 0.08 0.12 -0.04 1.89 2.05 1ywqA1 ILE 12 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.42 1ywqA1 ILE 12 HG13 -0.01 0.20 -0.00 -0.04 1.21 1.35 1ywqA1 ILE 12 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1ywqA1 ILE 12 HD13 0.01 -0.04 -0.07 -0.04 0.88 0.74 1ywqA1 VAL 13 H -0.02 0.37 -0.02 -0.55 8.24 8.02 1ywqA1 VAL 13 HA -0.00 0.08 0.52 -0.75 4.13 3.98 1ywqA1 VAL 13 HB -0.02 0.01 0.12 -0.04 2.12 2.19 1ywqA1 VAL 13 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.84 1ywqA1 VAL 13 HG23 -0.02 0.00 0.05 -0.04 0.95 0.94 1ywqA1 ASN 14 H -0.03 0.60 -0.12 -0.55 8.53 8.44 1ywqA1 ASN 14 HA -0.02 0.11 0.68 -0.75 4.76 4.78 1ywqA1 ASN 14 HB2 -0.02 0.09 -0.02 -0.04 2.88 2.88 1ywqA1 ASN 14 HB3 -0.01 -0.06 0.05 -0.04 2.79 2.73 1ywqA1 ASN 14 HD21 -0.01 -0.12 -0.02 -0.04 7.03 6.85 1ywqA1 ASN 14 HD22 -0.01 0.01 -0.09 -0.04 7.74 7.61 1ywqA1 ARG 15 H -0.08 0.22 -0.36 -0.55 8.46 7.69 1ywqA1 ARG 15 HA -0.12 -0.00 0.54 -0.75 4.34 4.00 1ywqA1 ARG 15 HB2 -0.17 0.08 0.14 -0.04 1.90 1.91 1ywqA1 ARG 15 HB3 -0.20 0.08 0.14 -0.04 1.80 1.78 1ywqA1 ARG 15 HG2 -0.81 0.06 -0.16 -0.04 1.67 0.72 1ywqA1 ARG 15 HG3 -0.44 -0.07 -0.29 -0.04 1.67 0.83 1ywqA1 ARG 15 HD2 -0.48 -0.06 -0.08 -0.04 3.22 2.56 1ywqA1 ARG 15 HD3 -0.35 0.07 -0.05 -0.04 3.22 2.86 1ywqA1 ARG 16 H -0.07 0.21 0.26 -0.55 8.46 8.29 1ywqA1 ARG 16 HA -0.15 0.15 0.74 -0.75 4.34 4.32 1ywqA1 ARG 16 HB2 0.03 -0.02 -0.02 -0.04 1.90 1.84 1ywqA1 ARG 16 HB3 0.02 -0.08 0.08 -0.04 1.80 1.78 1ywqA1 ARG 16 HG2 -0.02 0.17 -0.52 -0.04 1.67 1.25 1ywqA1 ARG 16 HG3 0.01 -0.06 -0.07 -0.04 1.67 1.50 1ywqA1 ARG 16 HD2 -0.06 0.36 -0.03 -0.04 3.22 3.45 1ywqA1 ARG 16 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 1ywqA1 SER 17 H 0.08 0.13 0.14 -0.55 8.46 8.26 1ywqA1 SER 17 HA 0.70 0.28 0.80 -0.75 4.49 5.51 1ywqA1 SER 17 HB2 0.21 -0.04 0.21 -0.04 3.95 4.29 1ywqA1 SER 17 HB3 0.34 -0.03 0.06 -0.04 3.93 4.27 1ywqA1 ILE 18 H 0.33 0.85 0.27 -0.55 8.25 9.15 1ywqA1 ILE 18 HA 0.13 0.10 0.78 -0.75 4.18 4.44 1ywqA1 ILE 18 HB 0.17 -0.10 0.20 -0.04 1.89 2.12 1ywqA1 ILE 18 HG12 0.16 0.12 -0.13 -0.04 1.49 1.60 1ywqA1 ILE 18 HG13 0.11 -0.01 0.06 -0.04 1.21 1.33 1ywqA1 ILE 18 HG23 0.09 -0.00 -0.07 -0.04 0.93 0.91 1ywqA1 ILE 18 HD13 0.08 0.08 -0.09 -0.04 0.88 0.91 1ywqA1 ARG 19 H 0.13 0.18 -0.07 -0.55 8.46 8.14 1ywqA1 ARG 19 HA 0.30 0.18 0.41 -0.75 4.34 4.47 1ywqA1 ARG 19 HB2 0.10 0.00 -0.02 -0.04 1.90 1.94 1ywqA1 ARG 19 HB3 0.21 0.00 0.03 -0.04 1.80 2.00 1ywqA1 ARG 19 HG2 0.25 0.00 -0.15 -0.04 1.67 1.74 1ywqA1 ARG 19 HG3 0.18 0.01 -0.19 -0.04 1.67 1.63 1ywqA1 ARG 19 HD2 0.12 0.00 -0.02 -0.04 3.22 3.28 1ywqA1 ARG 19 HD3 0.20 -0.01 -0.03 -0.04 3.22 3.34 1ywqA1 LYS 20 H 0.07 0.08 -0.38 -0.55 8.42 7.64 1ywqA1 LYS 20 HA -0.05 0.20 0.85 -0.75 4.32 4.57 1ywqA1 LYS 20 HB2 0.00 -0.05 -0.12 -0.04 1.87 1.65 1ywqA1 LYS 20 HB3 -0.03 0.08 -0.08 -0.04 1.79 1.72 1ywqA1 LYS 20 HG2 -0.11 0.01 -0.05 -0.04 1.46 1.27 1ywqA1 LYS 20 HG3 -0.04 -0.11 -0.32 -0.04 1.46 0.94 1ywqA1 LYS 20 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1ywqA1 LYS 20 HD3 -0.05 0.03 -0.03 -0.04 1.68 1.60 1ywqA1 LYS 20 HE2 -0.08 -0.00 -0.04 -0.04 2.99 2.82 1ywqA1 LYS 20 HE3 -0.04 -0.03 -0.06 -0.04 2.99 2.82 1ywqA1 VAL 21 H 0.01 0.75 0.10 -0.55 8.24 8.55 1ywqA1 VAL 21 HA 0.04 0.15 0.67 -0.75 4.13 4.23 1ywqA1 VAL 21 HB 0.04 -0.09 -0.39 -0.04 2.12 1.65 1ywqA1 VAL 21 HG13 0.10 -0.00 -0.49 -0.04 0.97 0.53 1ywqA1 VAL 21 HG23 0.03 -0.01 -0.30 -0.04 0.95 0.64 1ywqA1 THR 22 H 0.02 0.63 0.01 -0.55 8.28 8.40 1ywqA1 THR 22 HA 0.01 0.28 0.69 -0.75 4.39 4.62 1ywqA1 THR 22 HB 0.02 -0.18 0.22 -0.04 4.32 4.33 1ywqA1 THR 22 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 1ywqA1 LYS 23 H 0.01 0.09 0.19 -0.55 8.42 8.16 1ywqA1 LYS 23 HA -0.01 0.13 0.89 -0.75 4.32 4.58 1ywqA1 LYS 23 HB2 0.01 -0.04 0.11 -0.04 1.87 1.92 1ywqA1 LYS 23 HB3 0.01 -0.11 0.08 -0.04 1.79 1.73 1ywqA1 LYS 23 HG2 -0.03 0.04 -0.18 -0.04 1.46 1.25 1ywqA1 LYS 23 HG3 0.01 0.34 -0.03 -0.04 1.46 1.74 1ywqA1 LYS 23 HD2 0.03 -0.05 0.03 -0.04 1.69 1.65 1ywqA1 LYS 23 HD3 0.01 -0.13 0.03 -0.04 1.68 1.55 1ywqA1 LYS 23 HE2 0.04 -0.15 0.02 -0.04 2.99 2.86 1ywqA1 LYS 23 HE3 0.00 0.00 0.07 -0.04 2.99 3.03 1ywqA1 ASN 24 H 0.02 0.30 0.20 -0.55 8.53 8.50 1ywqA1 ASN 24 HA 0.02 0.09 0.58 -0.75 4.76 4.70 1ywqA1 ASN 24 HB2 0.03 0.23 -0.07 -0.04 2.88 3.02 1ywqA1 ASN 24 HB3 0.04 -0.03 0.09 -0.04 2.79 2.84 1ywqA1 ASN 24 HD21 0.02 0.02 0.05 -0.04 7.03 7.09 1ywqA1 ASN 24 HD22 0.03 0.11 0.06 -0.04 7.74 7.90 1ywqA1 ASP 25 H 0.02 0.21 0.16 -0.55 8.40 8.23 1ywqA1 ASP 25 HA 0.02 0.18 0.54 -0.75 4.63 4.62 1ywqA1 ASP 25 HB2 0.02 0.01 0.11 -0.04 2.71 2.81 1ywqA1 ASP 25 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 1ywqA1 ALA 26 H 0.02 0.03 -0.28 -0.55 8.40 7.63 1ywqA1 ALA 26 HA 0.02 0.09 0.48 -0.75 4.34 4.17 1ywqA1 ALA 26 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1ywqA1 ILE 27 H 0.03 0.16 -0.31 -0.55 8.25 7.58 1ywqA1 ILE 27 HA 0.03 0.08 0.53 -0.75 4.18 4.07 1ywqA1 ILE 27 HB 0.08 0.09 0.23 -0.04 1.89 2.24 1ywqA1 ILE 27 HG12 0.05 0.11 -0.07 -0.04 1.49 1.54 1ywqA1 ILE 27 HG13 0.04 -0.14 -0.03 -0.04 1.21 1.04 1ywqA1 ILE 27 HG23 0.15 -0.01 -0.12 -0.04 0.93 0.91 1ywqA1 ILE 27 HD13 0.09 0.01 -0.06 -0.04 0.88 0.89 1ywqA1 THR 28 H 0.02 0.23 0.21 -0.55 8.28 8.18 1ywqA1 THR 28 HA 0.03 0.28 0.92 -0.75 4.39 4.86 1ywqA1 THR 28 HB 0.02 -0.09 0.12 -0.04 4.32 4.33 1ywqA1 THR 28 HG23 0.02 0.09 -0.10 -0.04 1.22 1.18 1ywqA1 LYS 29 H 0.03 0.24 0.16 -0.55 8.42 8.29 1ywqA1 LYS 29 HA 0.03 0.09 0.32 -0.75 4.32 4.01 1ywqA1 LYS 29 HB2 0.03 0.04 0.13 -0.04 1.87 2.03 1ywqA1 LYS 29 HB3 0.02 -0.01 0.13 -0.04 1.79 1.88 1ywqA1 LYS 29 HG2 0.01 0.01 -0.28 -0.04 1.46 1.15 1ywqA1 LYS 29 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1ywqA1 LYS 29 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1ywqA1 LYS 29 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1ywqA1 LYS 29 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 1ywqA1 LYS 29 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 1ywqA1 GLU 30 H 0.01 0.05 -0.35 -0.55 8.60 7.76 1ywqA1 GLU 30 HA -0.00 0.11 0.45 -0.75 4.29 4.09 1ywqA1 GLU 30 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 1ywqA1 GLU 30 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 1ywqA1 GLU 30 HG2 -0.00 -0.01 -0.05 -0.04 2.34 2.24 1ywqA1 GLU 30 HG3 0.00 0.03 -0.00 -0.04 2.34 2.32 1ywqA1 ARG 31 H -0.01 0.10 -0.06 -0.55 8.46 7.94 1ywqA1 ARG 31 HA -0.02 0.06 0.42 -0.75 4.34 4.05 1ywqA1 ARG 31 HB2 -0.01 -0.01 0.22 -0.04 1.90 2.05 1ywqA1 ARG 31 HB3 -0.03 0.07 0.02 -0.04 1.80 1.82 1ywqA1 ARG 31 HG2 -0.01 0.03 0.08 -0.04 1.67 1.73 1ywqA1 ARG 31 HG3 -0.00 -0.10 0.12 -0.04 1.67 1.65 1ywqA1 ARG 31 HD2 0.00 0.01 0.11 -0.04 3.22 3.30 1ywqA1 ARG 31 HD3 0.00 0.04 0.25 -0.04 3.22 3.47 1ywqA1 ILE 32 H -0.04 0.48 -0.23 -0.55 8.25 7.92 1ywqA1 ILE 32 HA -0.14 0.06 0.32 -0.75 4.18 3.66 1ywqA1 ILE 32 HB -0.03 0.07 0.03 -0.04 1.89 1.92 1ywqA1 ILE 32 HG12 -0.04 0.10 -0.20 -0.04 1.49 1.31 1ywqA1 ILE 32 HG13 0.01 -0.03 -0.19 -0.04 1.21 0.96 1ywqA1 ILE 32 HG23 -0.11 -0.01 -0.21 -0.04 0.93 0.56 1ywqA1 ILE 32 HD13 -0.49 0.01 -0.13 -0.04 0.88 0.22 1ywqA1 GLU 33 H -0.03 0.46 -0.25 -0.55 8.60 8.23 1ywqA1 GLU 33 HA -0.03 -0.02 0.35 -0.75 4.29 3.84 1ywqA1 GLU 33 HB2 -0.01 0.15 0.25 -0.04 2.09 2.44 1ywqA1 GLU 33 HB3 -0.01 0.14 0.18 -0.04 1.99 2.26 1ywqA1 GLU 33 HG2 -0.00 -0.03 -0.01 -0.04 2.34 2.26 1ywqA1 GLU 33 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1ywqA1 GLU 34 H -0.02 0.46 -0.17 -0.55 8.60 8.32 1ywqA1 GLU 34 HA -0.01 0.00 0.39 -0.75 4.29 3.92 1ywqA1 GLU 34 HB2 -0.02 0.14 0.18 -0.04 2.09 2.35 1ywqA1 GLU 34 HB3 -0.02 -0.00 -0.04 -0.04 1.99 1.89 1ywqA1 GLU 34 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 1ywqA1 GLU 34 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.29 1ywqA1 VAL 35 H -0.04 0.45 -0.15 -0.55 8.24 7.96 1ywqA1 VAL 35 HA -0.02 0.01 0.36 -0.75 4.13 3.72 1ywqA1 VAL 35 HB -0.09 0.12 0.14 -0.04 2.12 2.26 1ywqA1 VAL 35 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1ywqA1 VAL 35 HG23 -0.06 0.07 -0.01 -0.04 0.95 0.91 1ywqA1 LEU 36 H -0.04 0.57 -0.13 -0.55 8.37 8.22 1ywqA1 LEU 36 HA 0.00 0.00 0.43 -0.75 4.35 4.03 1ywqA1 LEU 36 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 1ywqA1 LEU 36 HB3 -0.02 -0.02 -0.06 -0.04 1.64 1.49 1ywqA1 LEU 36 HG -0.05 -0.03 -0.04 -0.04 1.64 1.48 1ywqA1 LEU 36 HD13 -0.08 0.03 -0.10 -0.04 0.93 0.74 1ywqA1 LEU 36 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 1ywqA1 LYS 37 H 0.00 0.49 -0.21 -0.55 8.42 8.16 1ywqA1 LYS 37 HA 0.03 0.03 0.44 -0.75 4.32 4.07 1ywqA1 LYS 37 HB2 0.01 0.01 0.09 -0.04 1.87 1.95 1ywqA1 LYS 37 HB3 0.02 0.09 0.11 -0.04 1.79 1.97 1ywqA1 LYS 37 HG2 0.07 0.01 -0.10 -0.04 1.46 1.40 1ywqA1 LYS 37 HG3 0.03 -0.02 0.06 -0.04 1.46 1.49 1ywqA1 LYS 37 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1ywqA1 LYS 37 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1ywqA1 LYS 37 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 1ywqA1 LYS 37 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1ywqA1 THR 38 H 0.03 0.46 -0.18 -0.55 8.28 8.04 1ywqA1 THR 38 HA 0.08 0.05 0.48 -0.75 4.39 4.25 1ywqA1 THR 38 HB 0.00 0.11 0.14 -0.04 4.32 4.53 1ywqA1 THR 38 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.01 1ywqA1 ALA 39 H 0.04 0.59 -0.03 -0.55 8.40 8.46 1ywqA1 ALA 39 HA 0.05 -0.00 0.33 -0.75 4.34 3.97 1ywqA1 ALA 39 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 1ywqA1 LEU 40 H 0.06 0.37 -0.55 -0.55 8.37 7.71 1ywqA1 LEU 40 HA 0.02 0.01 0.40 -0.75 4.35 4.02 1ywqA1 LEU 40 HB2 -0.00 0.15 0.07 -0.04 1.64 1.82 1ywqA1 LEU 40 HB3 -0.05 -0.06 0.12 -0.04 1.64 1.61 1ywqA1 LEU 40 HG 0.01 0.10 0.02 -0.04 1.64 1.73 1ywqA1 LEU 40 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 1ywqA1 LEU 40 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 1ywqA1 HIS 41 H 0.17 0.42 -0.73 -0.55 8.41 7.73 1ywqA1 HIS 41 HA -0.00 0.07 0.64 -0.75 4.63 4.58 1ywqA1 HIS 41 HB2 -0.00 0.24 0.10 -0.04 3.26 3.56 1ywqA1 HIS 41 HB3 -0.01 -0.12 0.06 -0.04 3.20 3.09 1ywqA1 HIS 41 HD2 -0.01 -0.06 0.03 -0.04 6.97 6.88 1ywqA1 HIS 41 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 1ywqA1 ALA 42 H 0.06 0.47 -0.17 -0.55 8.40 8.21 1ywqA1 ALA 42 HA 0.04 -0.01 0.42 -0.75 4.34 4.04 1ywqA1 ALA 42 HB3 0.04 -0.02 -0.00 -0.04 1.41 1.38 1ywqA1 PRO 43 HA -0.02 0.15 0.59 -0.51 4.44 4.65 1ywqA1 PRO 43 HB2 -0.06 -0.05 -0.01 -0.04 2.28 2.12 1ywqA1 PRO 43 HB3 -0.03 0.07 0.09 -0.04 2.02 2.10 1ywqA1 PRO 43 HG2 -0.03 -0.03 0.02 -0.04 2.03 1.94 1ywqA1 PRO 43 HG3 -0.03 0.02 0.05 -0.04 2.03 2.02 1ywqA1 PRO 43 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 1ywqA1 PRO 43 HD3 0.01 0.19 0.21 -0.04 3.65 4.02 1ywqA1 THR 44 H -0.03 0.23 0.21 -0.55 8.28 8.14 1ywqA1 THR 44 HA -0.00 0.19 0.80 -0.75 4.39 4.62 1ywqA1 THR 44 HB 0.05 -0.05 0.03 -0.04 4.32 4.31 1ywqA1 THR 44 HG23 0.01 0.04 -0.12 -0.04 1.22 1.11 1ywqA1 SER 45 H 0.04 0.19 0.11 -0.55 8.46 8.25 1ywqA1 SER 45 HA -0.24 0.08 0.46 -0.75 4.49 4.04 1ywqA1 SER 45 HB2 -0.07 0.06 0.01 -0.04 3.95 3.91 1ywqA1 SER 45 HB3 -0.34 0.04 0.11 -0.04 3.93 3.69 1ywqA1 PHE 46 H -0.22 0.18 0.21 -0.55 8.34 7.95 1ywqA1 PHE 46 HA -0.01 0.06 0.34 -0.75 4.62 4.25 1ywqA1 PHE 46 HB2 0.22 0.12 -0.15 -0.04 3.15 3.30 1ywqA1 PHE 46 HB3 0.10 0.05 0.18 -0.04 3.06 3.35 1ywqA1 PHE 46 HD2 0.17 -0.05 -0.12 -0.04 7.28 7.25 1ywqA1 PHE 46 HE2 0.06 0.01 -0.02 -0.04 7.38 7.38 1ywqA1 PHE 46 HZ 0.15 0.00 -0.01 -0.04 7.32 7.41 1ywqA1 ASN 47 H 0.02 0.45 -0.46 -0.55 8.53 7.99 1ywqA1 ASN 47 HA 0.01 -0.04 0.25 -0.75 4.76 4.23 1ywqA1 ASN 47 HB2 -0.01 -0.05 -0.10 -0.04 2.88 2.67 1ywqA1 ASN 47 HB3 0.03 0.18 -0.09 -0.04 2.79 2.87 1ywqA1 ASN 47 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 1ywqA1 ASN 47 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1ywqA1 MET 48 H 0.14 0.46 -0.55 -0.55 8.47 7.97 1ywqA1 MET 48 HA 0.05 0.15 0.34 -0.75 4.52 4.30 1ywqA1 MET 48 HB2 0.02 -0.05 -0.02 -0.04 2.15 2.06 1ywqA1 MET 48 HB3 0.10 0.06 0.00 -0.04 2.03 2.15 1ywqA1 MET 48 HG2 0.19 0.26 0.02 -0.04 2.63 3.06 1ywqA1 MET 48 HG3 0.09 -0.23 -0.16 -0.04 2.56 2.22 1ywqA1 MET 48 HE3 0.26 -0.02 -0.09 -0.04 2.10 2.21 1ywqA1 GLN 49 H 0.03 -0.05 -0.45 -0.55 8.47 7.46 1ywqA1 GLN 49 HA -0.00 -0.03 0.24 -0.75 4.36 3.81 1ywqA1 GLN 49 HB2 -0.02 0.12 -0.01 -0.04 2.15 2.19 1ywqA1 GLN 49 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1ywqA1 GLN 49 HG2 -0.02 0.01 -0.04 -0.04 2.40 2.30 1ywqA1 GLN 49 HG3 -0.00 0.20 -0.35 -0.04 2.39 2.20 1ywqA1 GLN 49 HE21 -0.02 -0.08 -0.00 -0.04 6.97 6.84 1ywqA1 GLN 49 HE22 -0.00 0.27 0.02 -0.04 7.69 7.94 1ywqA1 SER 50 H 0.01 -0.01 -0.21 -0.55 8.46 7.70 1ywqA1 SER 50 HA -0.08 0.20 0.52 -0.75 4.49 4.38 1ywqA1 SER 50 HB2 -0.05 -0.08 0.12 -0.04 3.95 3.90 1ywqA1 SER 50 HB3 -0.02 0.00 0.02 -0.04 3.93 3.89 1ywqA1 GLY 51 H -0.05 -0.02 -0.38 -0.55 8.43 7.44 1ywqA1 GLY 51 HA2 -0.08 0.17 0.57 -0.51 4.01 4.15 1ywqA1 GLY 51 HA3 -0.03 0.02 0.23 -0.51 4.01 3.71 1ywqA1 ARG 52 H -0.12 0.58 0.31 -0.55 8.46 8.68 1ywqA1 ARG 52 HA -0.28 0.16 0.76 -0.75 4.34 4.22 1ywqA1 ARG 52 HB2 -0.90 -0.08 -0.17 -0.04 1.90 0.71 1ywqA1 ARG 52 HB3 -0.94 -0.02 -0.15 -0.04 1.80 0.64 1ywqA1 ARG 52 HG2 -3.10 -0.09 -0.11 -0.04 1.67 -1.67 1ywqA1 ARG 52 HG3 -1.00 0.02 -0.00 -0.04 1.67 0.64 1ywqA1 ARG 52 HD2 -0.35 0.17 0.09 -0.04 3.22 3.10 1ywqA1 ARG 52 HD3 -0.54 -0.01 -0.71 -0.04 3.22 1.91 1ywqA1 MET 53 H -0.10 0.24 0.13 -0.55 8.47 8.20 1ywqA1 MET 53 HA -0.08 0.40 1.18 -0.75 4.52 5.26 1ywqA1 MET 53 HB2 -0.11 -0.00 0.05 -0.04 2.15 2.05 1ywqA1 MET 53 HB3 -0.25 -0.03 -0.10 -0.04 2.03 1.61 1ywqA1 MET 53 HG2 -0.46 0.03 -0.13 -0.04 2.63 2.03 1ywqA1 MET 53 HG3 -0.03 -0.06 -0.38 -0.04 2.56 2.04 1ywqA1 MET 53 HE3 -0.00 0.01 -0.10 -0.04 2.10 1.97 1ywqA1 VAL 54 H -0.01 0.65 0.27 -0.55 8.24 8.60 1ywqA1 VAL 54 HA -0.02 0.17 0.92 -0.75 4.13 4.44 1ywqA1 VAL 54 HB 0.14 -0.05 0.13 -0.04 2.12 2.30 1ywqA1 VAL 54 HG13 -0.19 0.01 -0.17 -0.04 0.97 0.57 1ywqA1 VAL 54 HG23 0.09 0.01 -0.17 -0.04 0.95 0.83 1ywqA1 VAL 55 H -0.08 0.20 0.08 -0.55 8.24 7.89 1ywqA1 VAL 55 HA -0.13 0.21 0.93 -0.75 4.13 4.39 1ywqA1 VAL 55 HB -0.03 -0.02 0.07 -0.04 2.12 2.10 1ywqA1 VAL 55 HG13 0.09 -0.01 -0.28 -0.04 0.97 0.73 1ywqA1 VAL 55 HG23 -0.08 0.01 -0.13 -0.04 0.95 0.71 1ywqA1 LEU 56 H -0.16 0.76 0.35 -0.55 8.37 8.77 1ywqA1 LEU 56 HA -0.15 0.13 0.81 -0.75 4.35 4.39 1ywqA1 LEU 56 HB2 -0.22 -0.03 0.12 -0.04 1.64 1.47 1ywqA1 LEU 56 HB3 -0.16 -0.03 -0.41 -0.04 1.64 1.00 1ywqA1 LEU 56 HG -0.65 0.05 -0.13 -0.04 1.64 0.87 1ywqA1 LEU 56 HD13 -1.15 0.03 -0.08 -0.04 0.93 -0.31 1ywqA1 LEU 56 HD23 -0.95 0.02 -0.17 -0.04 0.89 -0.25 1ywqA1 MET 57 H 0.01 0.20 0.16 -0.55 8.47 8.29 1ywqA1 MET 57 HA -0.04 0.27 1.05 -0.75 4.52 5.04 1ywqA1 MET 57 HB2 0.03 -0.03 0.09 -0.04 2.15 2.20 1ywqA1 MET 57 HB3 0.02 0.05 0.07 -0.04 2.03 2.13 1ywqA1 MET 57 HG2 0.04 -0.05 -0.51 -0.04 2.63 2.07 1ywqA1 MET 57 HG3 0.03 0.03 -0.08 -0.04 2.56 2.50 1ywqA1 MET 57 HE3 0.14 0.03 -0.17 -0.04 2.10 2.06 1ywqA1 ASP 58 H -0.05 0.68 0.35 -0.55 8.40 8.84 1ywqA1 ASP 58 HA 0.05 0.26 0.47 -0.75 4.63 4.67 1ywqA1 ASP 58 HB2 0.04 -0.12 0.07 -0.04 2.71 2.65 1ywqA1 ASP 58 HB3 0.04 0.05 0.15 -0.04 2.70 2.89 1ywqA1 GLY 59 H 0.07 0.12 0.23 -0.55 8.43 8.30 1ywqA1 GLY 59 HA2 0.08 0.07 0.45 -0.51 4.01 4.09 1ywqA1 GLY 59 HA3 0.08 0.04 0.42 -0.51 4.01 4.04 1ywqA1 GLU 60 H 0.13 0.33 0.02 -0.55 8.60 8.54 1ywqA1 GLU 60 HA 0.31 0.08 0.46 -0.75 4.29 4.39 1ywqA1 GLU 60 HB2 0.14 -0.05 0.08 -0.04 2.09 2.22 1ywqA1 GLU 60 HB3 0.41 0.03 0.04 -0.04 1.99 2.43 1ywqA1 GLU 60 HG2 0.17 -0.06 0.09 -0.04 2.34 2.51 1ywqA1 GLU 60 HG3 0.27 0.04 0.06 -0.04 2.34 2.68 1ywqA1 HIS 61 H 0.19 0.24 -0.87 -0.55 8.41 7.43 1ywqA1 HIS 61 HA 0.02 -0.00 0.25 -0.75 4.63 4.14 1ywqA1 HIS 61 HB2 -0.04 0.03 -0.20 -0.04 3.26 3.01 1ywqA1 HIS 61 HB3 -0.00 0.14 -0.16 -0.04 3.20 3.14 1ywqA1 HIS 61 HD2 -0.08 0.07 -0.16 -0.04 6.97 6.76 1ywqA1 HIS 61 HE1 0.07 -0.02 -0.28 -0.04 7.75 7.48 1ywqA1 GLU 62 H 0.09 0.62 -0.11 -0.55 8.60 8.65 1ywqA1 GLU 62 HA -0.35 0.04 0.33 -0.75 4.29 3.56 1ywqA1 GLU 62 HB2 -0.00 0.06 0.07 -0.04 2.09 2.18 1ywqA1 GLU 62 HB3 -0.24 -0.06 0.01 -0.04 1.99 1.66 1ywqA1 GLU 62 HG2 -0.48 0.25 0.07 -0.04 2.34 2.14 1ywqA1 GLU 62 HG3 0.03 0.13 0.07 -0.04 2.34 2.52 1ywqA1 LYS 63 H 0.15 0.34 -0.39 -0.55 8.42 7.96 1ywqA1 LYS 63 HA 0.12 0.01 0.35 -0.75 4.32 4.05 1ywqA1 LYS 63 HB2 0.14 0.06 0.11 -0.04 1.87 2.14 1ywqA1 LYS 63 HB3 0.36 0.12 0.10 -0.04 1.79 2.34 1ywqA1 LYS 63 HG2 0.05 0.00 -0.18 -0.04 1.46 1.30 1ywqA1 LYS 63 HG3 0.03 -0.06 0.04 -0.04 1.46 1.43 1ywqA1 LYS 63 HD2 -0.13 -0.01 -0.02 -0.04 1.69 1.49 1ywqA1 LYS 63 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1ywqA1 LYS 63 HE2 0.15 -0.03 -0.00 -0.04 2.99 3.07 1ywqA1 LYS 63 HE3 -0.39 0.04 -0.03 -0.04 2.99 2.57 1ywqA1 PHE 64 H 0.30 0.51 -0.31 -0.55 8.34 8.28 1ywqA1 PHE 64 HA 0.22 0.02 0.41 -0.75 4.62 4.52 1ywqA1 PHE 64 HB2 -0.22 0.03 0.07 -0.04 3.15 3.00 1ywqA1 PHE 64 HB3 -0.38 0.25 0.15 -0.04 3.06 3.04 1ywqA1 PHE 64 HD2 -1.05 0.05 -0.11 -0.04 7.28 6.13 1ywqA1 PHE 64 HE2 -1.07 -0.01 -0.15 -0.04 7.38 6.11 1ywqA1 PHE 64 HZ -0.40 -0.08 -0.16 -0.04 7.32 6.64 1ywqA1 TRP 65 H 0.01 0.49 -0.09 -0.55 7.97 7.83 1ywqA1 TRP 65 HA -0.36 -0.04 0.41 -0.75 4.62 3.87 1ywqA1 TRP 65 HB2 -0.03 0.15 0.08 -0.04 3.23 3.38 1ywqA1 TRP 65 HB3 0.03 -0.02 0.07 -0.04 3.23 3.28 1ywqA1 TRP 65 HD1 -0.66 0.16 -0.23 -0.04 7.22 6.45 1ywqA1 TRP 65 HE1 0.12 -0.01 -0.19 -0.04 10.20 10.08 1ywqA1 TRP 65 HE3 -0.11 -0.04 0.04 -0.04 7.59 7.44 1ywqA1 TRP 65 HZ2 -0.02 0.00 -0.13 -0.04 7.44 7.25 1ywqA1 TRP 65 HZ3 -0.15 -0.02 -0.07 -0.04 7.13 6.86 1ywqA1 TRP 65 HH2 0.00 -0.03 -0.10 -0.04 7.19 7.02 1ywqA1 ASP 66 H 0.10 0.40 -0.57 -0.55 8.40 7.78 1ywqA1 ASP 66 HA 0.09 0.03 0.52 -0.75 4.63 4.52 1ywqA1 ASP 66 HB2 0.08 0.18 0.13 -0.04 2.71 3.06 1ywqA1 ASP 66 HB3 0.05 -0.07 0.00 -0.04 2.70 2.65 1ywqA1 ILE 67 H -0.09 0.44 -0.16 -0.55 8.25 7.89 1ywqA1 ILE 67 HA -0.06 0.00 0.39 -0.75 4.18 3.76 1ywqA1 ILE 67 HB -0.25 0.27 0.25 -0.04 1.89 2.13 1ywqA1 ILE 67 HG12 -0.04 -0.07 0.02 -0.04 1.49 1.36 1ywqA1 ILE 67 HG13 0.01 0.36 0.12 -0.04 1.21 1.66 1ywqA1 ILE 67 HG23 -0.06 -0.04 -0.14 -0.04 0.93 0.64 1ywqA1 ILE 67 HD13 0.06 -0.03 -0.09 -0.04 0.88 0.77 1ywqA1 VAL 68 H -0.45 0.47 -0.16 -0.55 8.24 7.54 1ywqA1 VAL 68 HA -0.26 0.01 0.37 -0.75 4.13 3.49 1ywqA1 VAL 68 HB -0.26 0.13 0.12 -0.04 2.12 2.06 1ywqA1 VAL 68 HG13 -0.67 -0.01 -0.13 -0.04 0.97 0.12 1ywqA1 VAL 68 HG23 -1.22 0.04 -0.05 -0.04 0.95 -0.33 1ywqA1 LYS 69 H -0.04 0.54 -0.18 -0.55 8.42 8.19 1ywqA1 LYS 69 HA 0.03 -0.01 0.35 -0.75 4.32 3.93 1ywqA1 LYS 69 HB2 0.04 0.08 0.16 -0.04 1.87 2.11 1ywqA1 LYS 69 HB3 0.05 0.13 0.18 -0.04 1.79 2.11 1ywqA1 LYS 69 HG2 0.23 -0.02 -0.22 -0.04 1.46 1.40 1ywqA1 LYS 69 HG3 0.04 -0.05 0.02 -0.04 1.46 1.44 1ywqA1 LYS 69 HD2 0.00 0.02 -0.02 -0.04 1.69 1.65 1ywqA1 LYS 69 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 1ywqA1 LYS 69 HE2 0.27 -0.02 -0.06 -0.04 2.99 3.14 1ywqA1 LYS 69 HE3 0.05 -0.02 -0.05 -0.04 2.99 2.93 1ywqA1 GLU 70 H 0.01 0.61 -0.25 -0.55 8.60 8.43 1ywqA1 GLU 70 HA 0.06 0.02 0.49 -0.75 4.29 4.10 1ywqA1 GLU 70 HB2 -0.01 0.10 0.12 -0.04 2.09 2.25 1ywqA1 GLU 70 HB3 -0.00 -0.06 0.01 -0.04 1.99 1.90 1ywqA1 GLU 70 HG2 0.02 0.30 0.07 -0.04 2.34 2.68 1ywqA1 GLU 70 HG3 0.00 -0.05 -0.02 -0.04 2.34 2.23 1ywqA1 THR 71 H -0.01 0.58 -0.13 -0.55 8.28 8.17 1ywqA1 THR 71 HA 0.02 0.01 0.44 -0.75 4.39 4.11 1ywqA1 THR 71 HB -0.01 0.08 0.12 -0.04 4.32 4.48 1ywqA1 THR 71 HG23 0.04 -0.03 -0.13 -0.04 1.22 1.06 1ywqA1 LEU 72 H 0.07 0.56 -0.24 -0.55 8.37 8.21 1ywqA1 LEU 72 HA 0.11 0.03 0.46 -0.75 4.35 4.20 1ywqA1 LEU 72 HB2 0.13 0.16 0.10 -0.04 1.64 1.98 1ywqA1 LEU 72 HB3 0.15 -0.06 -0.05 -0.04 1.64 1.63 1ywqA1 LEU 72 HG 0.08 0.06 -0.03 -0.04 1.64 1.71 1ywqA1 LEU 72 HD13 0.11 -0.02 -0.13 -0.04 0.93 0.85 1ywqA1 LEU 72 HD23 0.17 -0.01 -0.04 -0.04 0.89 0.96 1ywqA1 ARG 73 H 0.18 0.36 -0.25 -0.55 8.46 8.19 1ywqA1 ARG 73 HA 0.05 -0.01 0.41 -0.75 4.34 4.03 1ywqA1 ARG 73 HB2 -0.10 -0.00 0.12 -0.04 1.90 1.87 1ywqA1 ARG 73 HB3 -0.03 0.18 0.20 -0.04 1.80 2.11 1ywqA1 ARG 73 HG2 -0.19 0.02 -0.23 -0.04 1.67 1.23 1ywqA1 ARG 73 HG3 -0.60 -0.06 0.08 -0.04 1.67 1.05 1ywqA1 ARG 73 HD2 -0.13 0.02 0.00 -0.04 3.22 3.07 1ywqA1 ARG 73 HD3 -0.19 -0.04 -0.02 -0.04 3.22 2.93 1ywqA1 ALA 74 H 0.03 0.31 -0.46 -0.55 8.40 7.73 1ywqA1 ALA 74 HA -0.02 0.11 0.70 -0.75 4.34 4.37 1ywqA1 ALA 74 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 1ywqA1 ARG 75 H 0.06 0.27 -0.28 -0.55 8.46 7.96 1ywqA1 ARG 75 HA 0.03 0.17 0.92 -0.75 4.34 4.70 1ywqA1 ARG 75 HB2 0.07 0.02 0.06 -0.04 1.90 2.01 1ywqA1 ARG 75 HB3 0.05 -0.08 0.13 -0.04 1.80 1.86 1ywqA1 ARG 75 HG2 0.04 -0.02 -0.13 -0.04 1.67 1.51 1ywqA1 ARG 75 HG3 0.05 0.30 0.02 -0.04 1.67 2.00 1ywqA1 ARG 75 HD2 0.05 -0.02 -0.00 -0.04 3.22 3.21 1ywqA1 ARG 75 HD3 0.07 -0.03 -0.04 -0.04 3.22 3.17 1ywqA1 VAL 76 H 0.08 0.32 -0.10 -0.55 8.24 7.99 1ywqA1 VAL 76 HA 0.07 0.21 1.03 -0.75 4.13 4.68 1ywqA1 VAL 76 HB 0.21 0.04 0.02 -0.04 2.12 2.35 1ywqA1 VAL 76 HG13 0.11 0.04 -0.22 -0.04 0.97 0.85 1ywqA1 VAL 76 HG23 0.11 -0.01 -0.10 -0.04 0.95 0.91 1ywqA1 PRO 77 HA 0.03 0.08 0.43 -0.51 4.44 4.47 1ywqA1 PRO 77 HB2 0.04 -0.09 0.05 -0.04 2.28 2.24 1ywqA1 PRO 77 HB3 0.03 0.02 0.11 -0.04 2.02 2.13 1ywqA1 PRO 77 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 1ywqA1 PRO 77 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 1ywqA1 PRO 77 HD2 0.05 0.06 0.20 -0.04 3.68 3.95 1ywqA1 PRO 77 HD3 0.05 0.32 0.21 -0.04 3.65 4.18 1ywqA1 ALA 78 H 0.02 0.16 0.19 -0.55 8.40 8.23 1ywqA1 ALA 78 HA 0.03 0.14 0.41 -0.75 4.34 4.17 1ywqA1 ALA 78 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1ywqA1 GLU 79 H 0.04 0.08 -0.18 -0.55 8.60 7.99 1ywqA1 GLU 79 HA 0.05 0.09 0.39 -0.75 4.29 4.06 1ywqA1 GLU 79 HB2 0.03 0.04 0.07 -0.04 2.09 2.18 1ywqA1 GLU 79 HB3 0.03 -0.01 0.08 -0.04 1.99 2.05 1ywqA1 GLU 79 HG2 0.04 0.04 -0.17 -0.04 2.34 2.21 1ywqA1 GLU 79 HG3 0.03 0.04 -0.07 -0.04 2.34 2.29 1ywqA1 ASN 80 H 0.08 0.45 -0.38 -0.55 8.53 8.13 1ywqA1 ASN 80 HA 0.04 0.17 0.89 -0.75 4.76 5.11 1ywqA1 ASN 80 HB2 0.07 0.11 -0.01 -0.04 2.88 3.00 1ywqA1 ASN 80 HB3 0.04 -0.02 0.07 -0.04 2.79 2.84 1ywqA1 ASN 80 HD21 0.03 -0.00 -0.04 -0.04 7.03 6.98 1ywqA1 ASN 80 HD22 0.04 0.05 0.00 -0.04 7.74 7.79 1ywqA1 PHE 81 H 0.21 0.37 -0.12 -0.55 8.34 8.24 1ywqA1 PHE 81 HA 0.02 0.07 0.28 -0.75 4.62 4.23 1ywqA1 PHE 81 HB2 0.01 0.15 0.05 -0.04 3.15 3.32 1ywqA1 PHE 81 HB3 0.00 -0.00 0.17 -0.04 3.06 3.19 1ywqA1 PHE 81 HD2 0.00 0.01 -0.09 -0.04 7.28 7.17 1ywqA1 PHE 81 HE2 -0.01 0.06 -0.05 -0.04 7.38 7.35 1ywqA1 PHE 81 HZ -0.01 0.00 -0.07 -0.04 7.32 7.20 1ywqA1 GLU 82 H 0.12 0.21 -0.08 -0.55 8.60 8.31 1ywqA1 GLU 82 HA -0.36 0.05 0.30 -0.75 4.29 3.53 1ywqA1 GLU 82 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 1ywqA1 GLU 82 HB3 -0.02 0.04 -0.05 -0.04 1.99 1.91 1ywqA1 GLU 82 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 1ywqA1 GLU 82 HG3 -0.06 0.00 -0.00 -0.04 2.34 2.24 1ywqA1 ALA 83 H -0.04 0.15 -0.41 -0.55 8.40 7.55 1ywqA1 ALA 83 HA -0.06 0.04 0.45 -0.75 4.34 4.02 1ywqA1 ALA 83 HB3 -0.01 0.03 0.08 -0.04 1.41 1.46 1ywqA1 THR 84 H -0.08 0.57 -0.07 -0.55 8.28 8.14 1ywqA1 THR 84 HA -0.01 0.03 0.48 -0.75 4.39 4.14 1ywqA1 THR 84 HB -0.06 0.12 0.12 -0.04 4.32 4.46 1ywqA1 THR 84 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 1ywqA1 VAL 85 H -0.32 0.51 -0.10 -0.55 8.24 7.78 1ywqA1 VAL 85 HA -0.10 0.12 0.74 -0.75 4.13 4.14 1ywqA1 VAL 85 HB -0.21 -0.07 0.12 -0.04 2.12 1.92 1ywqA1 VAL 85 HG13 -0.33 0.03 -0.05 -0.04 0.97 0.58 1ywqA1 VAL 85 HG23 -0.67 0.05 -0.12 -0.04 0.95 0.18 1ywqA1 GLU 86 H -0.14 0.33 -0.41 -0.55 8.60 7.83 1ywqA1 GLU 86 HA -0.14 0.03 0.40 -0.75 4.29 3.83 1ywqA1 GLU 86 HB2 -0.10 0.15 0.18 -0.04 2.09 2.28 1ywqA1 GLU 86 HB3 -0.08 0.08 0.13 -0.04 1.99 2.07 1ywqA1 GLU 86 HG2 -0.06 -0.01 -0.00 -0.04 2.34 2.22 1ywqA1 GLU 86 HG3 -0.09 -0.03 -0.22 -0.04 2.34 1.96 1ywqA1 ARG 87 H -0.10 0.25 -0.19 -0.55 8.46 7.87 1ywqA1 ARG 87 HA -0.26 0.06 0.40 -0.75 4.34 3.79 1ywqA1 ARG 87 HB2 -0.17 0.01 0.05 -0.04 1.90 1.75 1ywqA1 ARG 87 HB3 -0.06 0.02 0.08 -0.04 1.80 1.80 1ywqA1 ARG 87 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 1ywqA1 ARG 87 HG3 0.15 -0.03 -0.22 -0.04 1.67 1.53 1ywqA1 ARG 87 HD2 0.09 0.04 0.04 -0.04 3.22 3.34 1ywqA1 ARG 87 HD3 0.26 0.01 0.00 -0.04 3.22 3.45 1ywqA1 LEU 88 H -0.16 0.27 -0.51 -0.55 8.37 7.43 1ywqA1 LEU 88 HA -0.33 0.02 0.36 -0.75 4.35 3.64 1ywqA1 LEU 88 HB2 -0.09 0.27 0.10 -0.04 1.64 1.88 1ywqA1 LEU 88 HB3 0.06 -0.05 0.07 -0.04 1.64 1.68 1ywqA1 LEU 88 HG 0.01 0.02 0.06 -0.04 1.64 1.69 1ywqA1 LEU 88 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1ywqA1 LEU 88 HD23 0.22 -0.02 -0.04 -0.04 0.89 1.02 1ywqA1 LYS 89 H -0.25 0.45 -0.38 -0.55 8.42 7.69 1ywqA1 LYS 89 HA -0.16 0.01 0.41 -0.75 4.32 3.83 1ywqA1 LYS 89 HB2 -0.18 0.11 0.15 -0.04 1.87 1.92 1ywqA1 LYS 89 HB3 -0.13 -0.04 -0.00 -0.04 1.79 1.59 1ywqA1 LYS 89 HG2 -0.14 -0.06 0.03 -0.04 1.46 1.25 1ywqA1 LYS 89 HG3 -0.15 0.11 0.11 -0.04 1.46 1.49 1ywqA1 LYS 89 HD2 -0.11 0.05 0.07 -0.04 1.69 1.67 1ywqA1 LYS 89 HD3 -0.09 -0.04 0.01 -0.04 1.68 1.52 1ywqA1 LYS 89 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.82 1ywqA1 LYS 89 HE3 -0.11 0.02 0.00 -0.04 2.99 2.86 1ywqA1 GLY 90 H -0.39 0.26 -0.10 -0.55 8.43 7.65 1ywqA1 GLY 90 HA2 -0.15 0.01 0.36 -0.51 4.01 3.73 1ywqA1 GLY 90 HA3 -0.30 0.14 0.39 -0.51 4.01 3.74 1ywqA1 PHE 91 H -0.63 0.20 -0.61 -0.55 8.34 6.75 1ywqA1 PHE 91 HA -0.34 0.16 0.66 -0.75 4.62 4.35 1ywqA1 PHE 91 HB2 -1.76 0.02 0.09 -0.04 3.15 1.47 1ywqA1 PHE 91 HB3 -1.51 -0.07 -0.03 -0.04 3.06 1.41 1ywqA1 PHE 91 HD2 -0.69 0.01 -0.14 -0.04 7.28 6.41 1ywqA1 PHE 91 HE2 0.05 -0.07 -0.09 -0.04 7.38 7.23 1ywqA1 PHE 91 HZ 0.03 -0.06 -0.08 -0.04 7.32 7.17 1ywqA1 HIS 92 H -0.27 0.59 0.14 -0.55 8.41 8.32 1ywqA1 HIS 92 HA -0.18 -0.05 0.29 -0.75 4.63 3.93 1ywqA1 HIS 92 HB2 -0.02 -0.04 0.10 -0.04 3.26 3.26 1ywqA1 HIS 92 HB3 -0.09 0.09 0.14 -0.04 3.20 3.30 1ywqA1 HIS 92 HD2 0.11 -0.00 -0.06 -0.04 6.97 6.98 1ywqA1 HIS 92 HE1 0.05 -0.03 -0.05 -0.04 7.75 7.67 1ywqA1 ALA 93 H 0.03 0.33 -0.49 -0.55 8.40 7.72 1ywqA1 ALA 93 HA 0.14 -0.04 0.45 -0.75 4.34 4.14 1ywqA1 ALA 93 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 1ywqA1 GLY 94 H 0.09 0.44 -0.45 -0.55 8.43 7.96 1ywqA1 GLY 94 HA2 -0.05 0.07 -0.03 -0.51 4.01 3.49 1ywqA1 GLY 94 HA3 -0.12 0.06 0.19 -0.51 4.01 3.64 1ywqA1 VAL 95 H -0.24 0.30 0.41 -0.55 8.24 8.16 1ywqA1 VAL 95 HA -0.17 0.02 0.65 -0.75 4.13 3.88 1ywqA1 VAL 95 HB -0.07 0.05 0.19 -0.04 2.12 2.24 1ywqA1 VAL 95 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1ywqA1 VAL 95 HG23 0.01 -0.00 0.27 -0.04 0.95 1.19 1ywqA1 GLY 96 H -1.15 0.46 0.23 -0.55 8.43 7.42 1ywqA1 GLY 96 HA2 -0.69 0.06 0.63 -0.51 4.01 3.50 1ywqA1 GLY 96 HA3 -0.54 -0.04 0.39 -0.51 4.01 3.31 1ywqA1 THR 97 H -0.11 0.62 0.33 -0.55 8.28 8.58 1ywqA1 THR 97 HA -0.06 0.30 0.88 -0.75 4.39 4.76 1ywqA1 THR 97 HB -0.02 -0.04 0.02 -0.04 4.32 4.23 1ywqA1 THR 97 HG23 -0.14 -0.02 -0.37 -0.04 1.22 0.65 1ywqA1 VAL 98 H 0.06 0.50 0.18 -0.55 8.24 8.43 1ywqA1 VAL 98 HA -0.17 0.12 0.86 -0.75 4.13 4.19 1ywqA1 VAL 98 HB -0.19 -0.01 0.13 -0.04 2.12 2.00 1ywqA1 VAL 98 HG13 -0.85 -0.00 -0.26 -0.04 0.97 -0.19 1ywqA1 VAL 98 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 1ywqA1 LEU 99 H -0.28 0.64 0.25 -0.55 8.37 8.43 1ywqA1 LEU 99 HA -0.31 0.18 0.99 -0.75 4.35 4.45 1ywqA1 LEU 99 HB2 0.02 0.00 0.24 -0.04 1.64 1.87 1ywqA1 LEU 99 HB3 -0.25 -0.03 -0.01 -0.04 1.64 1.31 1ywqA1 LEU 99 HG -0.50 0.10 -0.03 -0.04 1.64 1.16 1ywqA1 LEU 99 HD13 -0.41 -0.01 -0.09 -0.04 0.93 0.38 1ywqA1 LEU 99 HD23 -0.87 -0.01 -0.18 -0.04 0.89 -0.21 1ywqA1 PHE 100 H -0.07 0.72 0.36 -0.55 8.34 8.80 1ywqA1 PHE 100 HA -0.05 0.24 0.97 -0.75 4.62 5.03 1ywqA1 PHE 100 HB2 -0.16 -0.07 0.20 -0.04 3.15 3.08 1ywqA1 PHE 100 HB3 -0.09 0.03 0.00 -0.04 3.06 2.97 1ywqA1 PHE 100 HD2 -0.10 0.05 -0.17 -0.04 7.28 7.02 1ywqA1 PHE 100 HE2 -0.07 0.02 -0.17 -0.04 7.38 7.12 1ywqA1 PHE 100 HZ -0.04 0.04 -0.07 -0.04 7.32 7.21 1ywqA1 PHE 101 H 0.19 0.88 0.43 -0.55 8.34 9.28 1ywqA1 PHE 101 HA 0.03 0.27 1.03 -0.75 4.62 5.20 1ywqA1 PHE 101 HB2 -0.20 0.00 -0.08 -0.04 3.15 2.83 1ywqA1 PHE 101 HB3 0.03 -0.10 -0.13 -0.04 3.06 2.82 1ywqA1 PHE 101 HD2 0.13 0.06 -0.53 -0.04 7.28 6.90 1ywqA1 PHE 101 HE2 0.05 0.01 -0.16 -0.04 7.38 7.24 1ywqA1 PHE 101 HZ 0.05 0.01 -0.18 -0.04 7.32 7.15 1ywqA1 GLU 102 H 0.12 0.36 0.25 -0.55 8.60 8.78 1ywqA1 GLU 102 HA -0.10 0.21 0.79 -0.75 4.29 4.44 1ywqA1 GLU 102 HB2 -0.08 0.03 -0.17 -0.04 2.09 1.82 1ywqA1 GLU 102 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 1ywqA1 GLU 102 HG2 -0.12 -0.02 -0.18 -0.04 2.34 1.97 1ywqA1 GLU 102 HG3 -0.05 -0.01 -0.18 -0.04 2.34 2.05 1ywqA1 ASP 103 H -0.21 0.95 0.24 -0.55 8.40 8.83 1ywqA1 ASP 103 HA -0.07 0.10 0.59 -0.75 4.63 4.49 1ywqA1 ASP 103 HB2 -0.40 0.14 0.10 -0.04 2.71 2.52 1ywqA1 ASP 103 HB3 -0.12 -0.00 0.29 -0.04 2.70 2.82 1ywqA1 GLN 104 H 0.11 1.03 0.52 -0.55 8.47 9.58 1ywqA1 GLN 104 HA 0.02 0.03 0.46 -0.75 4.36 4.11 1ywqA1 GLN 104 HB2 0.08 0.02 0.17 -0.04 2.15 2.39 1ywqA1 GLN 104 HB3 0.04 -0.04 0.07 -0.04 2.02 2.05 1ywqA1 GLN 104 HG2 0.09 0.21 0.16 -0.04 2.40 2.82 1ywqA1 GLN 104 HG3 0.07 -0.00 0.01 -0.04 2.39 2.43 1ywqA1 GLN 104 HE21 0.01 0.01 -0.00 -0.04 6.97 6.94 1ywqA1 GLN 104 HE22 0.02 -0.03 0.04 -0.04 7.69 7.68 1ywqA1 ALA 105 H 0.08 0.15 -0.07 -0.55 8.40 8.01 1ywqA1 ALA 105 HA 0.02 0.10 0.45 -0.75 4.34 4.15 1ywqA1 ALA 105 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1ywqA1 THR 106 H 0.00 0.16 -0.36 -0.55 8.28 7.54 1ywqA1 THR 106 HA -0.04 0.08 0.38 -0.75 4.39 4.06 1ywqA1 THR 106 HB -0.03 0.14 0.11 -0.04 4.32 4.50 1ywqA1 THR 106 HG23 -0.04 0.04 -0.13 -0.04 1.22 1.05 1ywqA1 VAL 107 H -0.03 0.32 -0.11 -0.55 8.24 7.87 1ywqA1 VAL 107 HA -0.10 0.02 0.34 -0.75 4.13 3.65 1ywqA1 VAL 107 HB -0.01 0.09 0.09 -0.04 2.12 2.25 1ywqA1 VAL 107 HG13 0.04 0.00 -0.24 -0.04 0.97 0.73 1ywqA1 VAL 107 HG23 0.02 0.06 0.01 -0.04 0.95 1.00 1ywqA1 GLU 108 H -0.04 0.57 -0.18 -0.55 8.60 8.40 1ywqA1 GLU 108 HA -0.06 0.02 0.35 -0.75 4.29 3.85 1ywqA1 GLU 108 HB2 -0.03 0.09 0.16 -0.04 2.09 2.27 1ywqA1 GLU 108 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.87 1ywqA1 GLU 108 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 1ywqA1 GLU 108 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.29 1ywqA1 LYS 109 H -0.09 0.45 -0.28 -0.55 8.42 7.95 1ywqA1 LYS 109 HA -0.08 0.05 0.53 -0.75 4.32 4.06 1ywqA1 LYS 109 HB2 -0.05 0.02 0.12 -0.04 1.87 1.91 1ywqA1 LYS 109 HB3 -0.08 0.10 0.18 -0.04 1.79 1.95 1ywqA1 LYS 109 HG2 -0.05 0.00 -0.01 -0.04 1.46 1.36 1ywqA1 LYS 109 HG3 -0.09 -0.02 -0.23 -0.04 1.46 1.09 1ywqA1 LYS 109 HD2 -0.04 0.00 0.01 -0.04 1.69 1.62 1ywqA1 LYS 109 HD3 -0.06 -0.06 0.14 -0.04 1.68 1.66 1ywqA1 LYS 109 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1ywqA1 LYS 109 HE3 -0.02 0.01 0.00 -0.04 2.99 2.93 1ywqA1 MET 110 H -0.27 0.65 -0.07 -0.55 8.47 8.24 1ywqA1 MET 110 HA -0.39 0.00 0.44 -0.75 4.52 3.82 1ywqA1 MET 110 HB2 -0.79 0.12 0.13 -0.04 2.15 1.58 1ywqA1 MET 110 HB3 -1.59 -0.08 -0.00 -0.04 2.03 0.32 1ywqA1 MET 110 HG2 -0.21 0.18 0.06 -0.04 2.63 2.61 1ywqA1 MET 110 HG3 -0.20 -0.06 -0.02 -0.04 2.56 2.24 1ywqA1 MET 110 HE3 -0.29 -0.02 -0.00 -0.04 2.10 1.75 1ywqA1 GLN 111 H -0.33 0.42 -0.44 -0.55 8.47 7.58 1ywqA1 GLN 111 HA 0.02 -0.03 0.30 -0.75 4.36 3.90 1ywqA1 GLN 111 HB2 -0.08 0.21 0.10 -0.04 2.15 2.34 1ywqA1 GLN 111 HB3 -0.00 -0.06 0.03 -0.04 2.02 1.95 1ywqA1 GLN 111 HG2 0.16 0.02 0.09 -0.04 2.40 2.62 1ywqA1 GLN 111 HG3 -0.08 0.18 -0.02 -0.04 2.39 2.43 1ywqA1 GLN 111 HE21 -0.03 -0.08 -0.01 -0.04 6.97 6.81 1ywqA1 GLN 111 HE22 0.01 0.49 0.13 -0.04 7.69 8.28 1ywqA1 GLU 112 H -0.13 0.31 -0.47 -0.55 8.60 7.77 1ywqA1 GLU 112 HA -0.03 0.06 0.62 -0.75 4.29 4.20 1ywqA1 GLU 112 HB2 -0.06 0.17 0.23 -0.04 2.09 2.38 1ywqA1 GLU 112 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.89 1ywqA1 GLU 112 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.23 1ywqA1 GLU 112 HG3 -0.05 0.28 0.11 -0.04 2.34 2.64 1ywqA1 ASN 113 H -0.12 0.47 0.06 -0.55 8.53 8.39 1ywqA1 ASN 113 HA -0.02 0.04 0.46 -0.75 4.76 4.49 1ywqA1 ASN 113 HB2 -0.13 0.01 0.08 -0.04 2.88 2.80 1ywqA1 ASN 113 HB3 -0.03 -0.04 0.06 -0.04 2.79 2.74 1ywqA1 ASN 113 HD21 -0.07 -0.05 -0.10 -0.04 7.03 6.78 1ywqA1 ASN 113 HD22 -0.11 -0.03 -0.07 -0.04 7.74 7.49 1ywqA1 ALA 114 H -0.06 0.56 -0.31 -0.55 8.40 8.04 1ywqA1 ALA 114 HA 0.12 0.19 0.90 -0.75 4.34 4.80 1ywqA1 ALA 114 HB3 0.16 -0.00 0.06 -0.04 1.41 1.59 1ywqA1 PRO 115 HA 0.06 0.16 0.46 -0.51 4.44 4.61 1ywqA1 PRO 115 HB2 0.01 -0.04 0.03 -0.04 2.28 2.25 1ywqA1 PRO 115 HB3 0.02 0.13 0.16 -0.04 2.02 2.28 1ywqA1 PRO 115 HG2 0.03 -0.08 0.01 -0.04 2.03 1.95 1ywqA1 PRO 115 HG3 0.02 0.06 0.04 -0.04 2.03 2.12 1ywqA1 PRO 115 HD2 0.06 0.21 -0.15 -0.04 3.68 3.76 1ywqA1 PRO 115 HD3 0.03 0.57 -0.29 -0.04 3.65 3.91 1ywqA1 LEU 116 H 0.06 0.12 -0.54 -0.55 8.37 7.47 1ywqA1 LEU 116 HA -0.11 0.09 0.46 -0.75 4.35 4.04 1ywqA1 LEU 116 HB2 -0.03 0.00 0.02 -0.04 1.64 1.60 1ywqA1 LEU 116 HB3 -0.45 0.00 0.02 -0.04 1.64 1.17 1ywqA1 LEU 116 HG -0.09 0.01 0.05 -0.04 1.64 1.56 1ywqA1 LEU 116 HD13 -0.00 0.01 -0.05 -0.04 0.93 0.85 1ywqA1 LEU 116 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 1ywqA1 TYR 117 H 0.16 0.78 -0.16 -0.55 8.29 8.52 1ywqA1 TYR 117 HA -0.15 0.16 0.87 -0.75 4.56 4.69 1ywqA1 TYR 117 HB2 -0.14 0.14 0.05 -0.04 3.06 3.08 1ywqA1 TYR 117 HB3 -0.65 -0.14 0.16 -0.04 2.98 2.32 1ywqA1 TYR 117 HD2 0.19 -0.01 -0.01 -0.04 7.15 7.28 1ywqA1 TYR 117 HE2 0.23 0.01 -0.02 -0.04 6.85 7.03 1ywqA1 LYS 118 H 0.06 0.41 -0.16 -0.55 8.42 8.17 1ywqA1 LYS 118 HA 0.29 0.02 0.34 -0.75 4.32 4.22 1ywqA1 LYS 118 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 1ywqA1 LYS 118 HB3 0.06 0.12 0.24 -0.04 1.79 2.17 1ywqA1 LYS 118 HG2 -0.01 0.04 0.08 -0.04 1.46 1.53 1ywqA1 LYS 118 HG3 -0.01 -0.04 -0.19 -0.04 1.46 1.18 1ywqA1 LYS 118 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1ywqA1 LYS 118 HD3 0.00 0.08 0.10 -0.04 1.68 1.83 1ywqA1 LYS 118 HE2 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1ywqA1 LYS 118 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1ywqA1 ASP 119 H -0.07 0.11 -0.36 -0.55 8.40 7.54 1ywqA1 ASP 119 HA -0.06 0.15 0.59 -0.75 4.63 4.55 1ywqA1 ASP 119 HB2 -0.05 0.01 -0.01 -0.04 2.71 2.61 1ywqA1 ASP 119 HB3 0.00 0.01 0.05 -0.04 2.70 2.72 1ywqA1 GLN 120 H -0.36 0.42 -0.14 -0.55 8.47 7.85 1ywqA1 GLN 120 HA -0.27 0.13 0.76 -0.75 4.36 4.22 1ywqA1 GLN 120 HB2 -1.71 0.10 0.15 -0.04 2.15 0.65 1ywqA1 GLN 120 HB3 -1.96 -0.06 0.07 -0.04 2.02 0.03 1ywqA1 GLN 120 HG2 -0.21 0.01 -0.10 -0.04 2.40 2.05 1ywqA1 GLN 120 HG3 -0.23 0.01 0.05 -0.04 2.39 2.18 1ywqA1 GLN 120 HE21 0.28 0.00 0.01 -0.04 6.97 7.23 1ywqA1 GLN 120 HE22 0.17 0.05 0.04 -0.04 7.69 7.90 1ywqA1 PHE 121 H -0.45 0.44 -0.05 -0.55 8.34 7.74 1ywqA1 PHE 121 HA 0.07 -0.07 0.29 -0.75 4.62 4.16 1ywqA1 PHE 121 HB2 -0.09 0.18 0.01 -0.04 3.15 3.21 1ywqA1 PHE 121 HB3 -0.00 -0.04 -0.09 -0.04 3.06 2.89 1ywqA1 PHE 121 HD2 0.12 -0.04 -0.16 -0.04 7.28 7.16 1ywqA1 PHE 121 HE2 0.05 0.06 -0.15 -0.04 7.38 7.30 1ywqA1 PHE 121 HZ -1.09 -0.01 -0.06 -0.04 7.32 6.12 1ywqA1 PRO 122 HA -0.02 0.04 0.46 -0.51 4.44 4.41 1ywqA1 PRO 122 HB2 -0.68 0.08 -0.02 -0.04 2.28 1.61 1ywqA1 PRO 122 HB3 -0.23 0.01 0.05 -0.04 2.02 1.81 1ywqA1 PRO 122 HG2 -0.18 0.10 0.02 -0.04 2.03 1.92 1ywqA1 PRO 122 HG3 -0.08 0.00 -0.02 -0.04 2.03 1.89 1ywqA1 PRO 122 HD2 -0.22 0.22 -0.61 -0.04 3.68 3.03 1ywqA1 PRO 122 HD3 0.02 0.20 -0.07 -0.04 3.65 3.76 1ywqA1 PHE 123 H -0.21 0.47 -0.21 -0.55 8.34 7.84 1ywqA1 PHE 123 HA 0.13 0.11 0.66 -0.75 4.62 4.76 1ywqA1 PHE 123 HB2 -0.15 0.14 0.18 -0.04 3.15 3.27 1ywqA1 PHE 123 HB3 0.05 -0.04 0.04 -0.04 3.06 3.07 1ywqA1 PHE 123 HD2 -0.11 0.01 0.08 -0.04 7.28 7.22 1ywqA1 PHE 123 HE2 -0.07 0.02 0.01 -0.04 7.38 7.30 1ywqA1 PHE 123 HZ -0.04 -0.01 0.00 -0.04 7.32 7.23 1ywqA1 TRP 124 H 0.17 0.63 0.06 -0.55 7.97 8.28 1ywqA1 TRP 124 HA 0.11 0.04 0.45 -0.75 4.62 4.47 1ywqA1 TRP 124 HB2 0.13 0.09 0.04 -0.04 3.23 3.45 1ywqA1 TRP 124 HB3 0.10 -0.12 0.06 -0.04 3.23 3.23 1ywqA1 TRP 124 HD1 0.08 -0.02 -0.08 -0.04 7.22 7.16 1ywqA1 TRP 124 HE1 0.01 0.03 -0.02 -0.04 10.20 10.18 1ywqA1 TRP 124 HE3 -0.33 0.00 -0.09 -0.04 7.59 7.13 1ywqA1 TRP 124 HZ2 -0.07 0.04 -0.00 -0.04 7.44 7.37 1ywqA1 TRP 124 HZ3 -0.53 0.03 -0.04 -0.04 7.13 6.55 1ywqA1 TRP 124 HH2 -0.81 0.03 -0.00 -0.04 7.19 6.37 1ywqA1 SER 125 H 0.28 0.34 -0.61 -0.55 8.46 7.92 1ywqA1 SER 125 HA 0.14 -0.03 0.41 -0.75 4.49 4.25 1ywqA1 SER 125 HB2 0.12 0.12 0.11 -0.04 3.95 4.26 1ywqA1 SER 125 HB3 0.10 0.30 0.08 -0.04 3.93 4.36 1ywqA1 HIS 126 H 0.30 0.30 -0.18 -0.55 8.41 8.28 1ywqA1 HIS 126 HA 0.07 0.04 0.41 -0.75 4.63 4.40 1ywqA1 HIS 126 HB2 0.16 0.12 0.20 -0.04 3.26 3.70 1ywqA1 HIS 126 HB3 0.10 -0.01 -0.02 -0.04 3.20 3.22 1ywqA1 HIS 126 HD2 0.05 0.01 0.01 -0.04 6.97 6.99 1ywqA1 HIS 126 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 1ywqA1 GLN 127 H 0.27 0.46 -0.19 -0.55 8.47 8.47 1ywqA1 GLN 127 HA 0.13 0.06 0.45 -0.75 4.36 4.24 1ywqA1 GLN 127 HB2 0.24 -0.03 0.20 -0.04 2.15 2.52 1ywqA1 GLN 127 HB3 0.10 -0.00 -0.00 -0.04 2.02 2.07 1ywqA1 GLN 127 HG2 0.13 0.00 0.01 -0.04 2.40 2.50 1ywqA1 GLN 127 HG3 0.24 0.11 0.00 -0.04 2.39 2.70 1ywqA1 GLN 127 HE21 0.35 -0.02 -0.06 -0.04 6.97 7.20 1ywqA1 GLN 127 HE22 0.21 0.02 -0.08 -0.04 7.69 7.80 1ywqA1 GLY 128 H 0.13 0.70 -0.06 -0.55 8.43 8.66 1ywqA1 GLY 128 HA2 0.04 0.13 0.43 -0.51 4.01 4.10 1ywqA1 GLY 128 HA3 0.06 -0.03 0.38 -0.51 4.01 3.91 1ywqA1 ASN 129 H 0.04 0.45 -0.29 -0.55 8.53 8.18 1ywqA1 ASN 129 HA 0.01 0.02 0.39 -0.75 4.76 4.43 1ywqA1 ASN 129 HB2 -0.03 0.11 0.07 -0.04 2.88 2.98 1ywqA1 ASN 129 HB3 -0.03 0.08 -0.02 -0.04 2.79 2.78 1ywqA1 ASN 129 HD21 0.07 0.11 -0.02 -0.04 7.03 7.15 1ywqA1 ASN 129 HD22 -0.01 -0.07 -0.02 -0.04 7.74 7.60 1ywqA1 ALA 130 H 0.04 0.47 -0.29 -0.55 8.40 8.07 1ywqA1 ALA 130 HA -0.04 0.00 0.45 -0.75 4.34 4.00 1ywqA1 ALA 130 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 1ywqA1 MET 131 H 0.04 0.61 -0.05 -0.55 8.47 8.53 1ywqA1 MET 131 HA 0.09 -0.00 0.40 -0.75 4.52 4.25 1ywqA1 MET 131 HB2 0.03 0.19 0.14 -0.04 2.15 2.48 1ywqA1 MET 131 HB3 0.05 -0.04 0.04 -0.04 2.03 2.03 1ywqA1 MET 131 HG2 0.04 -0.07 0.03 -0.04 2.63 2.59 1ywqA1 MET 131 HG3 0.04 0.22 0.06 -0.04 2.56 2.84 1ywqA1 MET 131 HE3 -0.02 -0.03 -0.06 -0.04 2.10 1.95 1ywqA1 LEU 132 H 0.03 0.42 -0.32 -0.55 8.37 7.96 1ywqA1 LEU 132 HA 0.07 0.09 0.43 -0.75 4.35 4.18 1ywqA1 LEU 132 HB2 0.05 0.07 0.04 -0.04 1.64 1.77 1ywqA1 LEU 132 HB3 0.05 0.09 0.12 -0.04 1.64 1.85 1ywqA1 LEU 132 HG 0.26 -0.05 -0.30 -0.04 1.64 1.51 1ywqA1 LEU 132 HD13 0.08 0.00 -0.15 -0.04 0.93 0.83 1ywqA1 LEU 132 HD23 0.12 -0.02 -0.13 -0.04 0.89 0.83 1ywqA1 GLN 133 H -0.12 0.62 -0.10 -0.55 8.47 8.33 1ywqA1 GLN 133 HA -0.42 -0.03 0.35 -0.75 4.36 3.50 1ywqA1 GLN 133 HB2 -0.20 0.11 0.21 -0.04 2.15 2.23 1ywqA1 GLN 133 HB3 -0.36 -0.06 -0.07 -0.04 2.02 1.49 1ywqA1 GLN 133 HG2 -2.54 -0.09 -0.05 -0.04 2.40 -0.32 1ywqA1 GLN 133 HG3 -0.87 0.18 0.03 -0.04 2.39 1.69 1ywqA1 GLN 133 HE21 -0.09 0.02 -0.21 -0.04 6.97 6.66 1ywqA1 GLN 133 HE22 -0.26 -0.03 -0.20 -0.04 7.69 7.16 1ywqA1 HIS 134 H 0.15 0.71 -0.15 -0.55 8.41 8.57 1ywqA1 HIS 134 HA 0.31 -0.00 0.36 -0.75 4.63 4.54 1ywqA1 HIS 134 HB2 0.09 0.02 0.08 -0.04 3.26 3.41 1ywqA1 HIS 134 HB3 0.06 0.11 0.09 -0.04 3.20 3.41 1ywqA1 HIS 134 HD2 0.00 -0.02 0.02 -0.04 6.97 6.92 1ywqA1 HIS 134 HE1 -0.03 -0.02 -0.03 -0.04 7.75 7.62 1ywqA1 THR 135 H 0.09 0.51 -0.22 -0.55 8.28 8.11 1ywqA1 THR 135 HA -0.11 0.00 0.42 -0.75 4.39 3.95 1ywqA1 THR 135 HB 0.05 0.10 0.20 -0.04 4.32 4.63 1ywqA1 THR 135 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1ywqA1 VAL 136 H 0.11 0.60 -0.09 -0.55 8.24 8.32 1ywqA1 VAL 136 HA 0.06 -0.01 0.35 -0.75 4.13 3.78 1ywqA1 VAL 136 HB 0.25 0.17 0.11 -0.04 2.12 2.62 1ywqA1 VAL 136 HG13 0.07 -0.03 -0.18 -0.04 0.97 0.79 1ywqA1 VAL 136 HG23 0.17 0.05 -0.01 -0.04 0.95 1.12 1ywqA1 TRP 137 H 0.29 0.54 -0.25 -0.55 7.97 8.00 1ywqA1 TRP 137 HA 0.03 -0.02 0.30 -0.75 4.62 4.18 1ywqA1 TRP 137 HB2 0.05 0.12 0.07 -0.04 3.23 3.44 1ywqA1 TRP 137 HB3 0.03 0.12 0.08 -0.04 3.23 3.42 1ywqA1 TRP 137 HD1 0.05 -0.05 0.03 -0.04 7.22 7.20 1ywqA1 TRP 137 HE1 0.07 0.24 -0.07 -0.04 10.20 10.40 1ywqA1 TRP 137 HE3 0.11 0.01 -0.12 -0.04 7.59 7.54 1ywqA1 TRP 137 HZ2 0.06 -0.04 -0.03 -0.04 7.44 7.39 1ywqA1 TRP 137 HZ3 0.04 -0.01 -0.06 -0.04 7.13 7.05 1ywqA1 TRP 137 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.15 1ywqA1 MET 138 H 0.02 0.58 -0.11 -0.55 8.47 8.42 1ywqA1 MET 138 HA -0.08 0.04 0.44 -0.75 4.52 4.16 1ywqA1 MET 138 HB2 -0.16 0.09 0.15 -0.04 2.15 2.18 1ywqA1 MET 138 HB3 -0.11 -0.08 -0.07 -0.04 2.03 1.73 1ywqA1 MET 138 HG2 -0.22 0.10 0.04 -0.04 2.63 2.51 1ywqA1 MET 138 HG3 -0.63 0.09 0.04 -0.04 2.56 2.02 1ywqA1 MET 138 HE3 -0.31 -0.01 -0.09 -0.04 2.10 1.65 1ywqA1 LEU 139 H 0.01 0.63 -0.13 -0.55 8.37 8.34 1ywqA1 LEU 139 HA -0.01 0.01 0.42 -0.75 4.35 4.01 1ywqA1 LEU 139 HB2 0.01 0.12 0.17 -0.04 1.64 1.90 1ywqA1 LEU 139 HB3 -0.01 -0.10 -0.01 -0.04 1.64 1.48 1ywqA1 LEU 139 HG -0.01 0.11 0.03 -0.04 1.64 1.72 1ywqA1 LEU 139 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1ywqA1 LEU 139 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1ywqA1 LEU 140 H 0.06 0.67 -0.10 -0.55 8.37 8.45 1ywqA1 LEU 140 HA -0.03 -0.05 0.38 -0.75 4.35 3.90 1ywqA1 LEU 140 HB2 0.14 0.17 0.13 -0.04 1.64 2.03 1ywqA1 LEU 140 HB3 0.03 0.02 -0.07 -0.04 1.64 1.58 1ywqA1 LEU 140 HG -0.05 0.15 0.01 -0.04 1.64 1.71 1ywqA1 LEU 140 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.61 1ywqA1 LEU 140 HD23 -0.30 -0.04 -0.07 -0.04 0.89 0.44 1ywqA1 SER 141 H 0.12 0.56 -0.08 -0.55 8.46 8.52 1ywqA1 SER 141 HA 0.08 0.07 0.40 -0.75 4.49 4.27 1ywqA1 SER 141 HB2 0.01 0.11 0.14 -0.04 3.95 4.17 1ywqA1 SER 141 HB3 0.02 -0.03 -0.00 -0.04 3.93 3.87 1ywqA1 ALA 142 H 0.01 0.55 -0.29 -0.55 8.40 8.13 1ywqA1 ALA 142 HA -0.00 -0.03 0.39 -0.75 4.34 3.94 1ywqA1 ALA 142 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 1ywqA1 GLU 143 H 0.01 0.42 -0.53 -0.55 8.60 7.94 1ywqA1 GLU 143 HA 0.00 0.08 0.67 -0.75 4.29 4.29 1ywqA1 GLU 143 HB2 -0.01 0.13 0.12 -0.04 2.09 2.29 1ywqA1 GLU 143 HB3 -0.01 -0.11 0.15 -0.04 1.99 1.98 1ywqA1 GLU 143 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 1ywqA1 GLU 143 HG3 -0.01 0.09 -0.11 -0.04 2.34 2.27 1ywqA1 GLY 144 H 0.02 0.55 -0.47 -0.55 8.43 7.99 1ywqA1 GLY 144 HA2 0.03 0.04 0.29 -0.51 4.01 3.86 1ywqA1 GLY 144 HA3 0.02 -0.03 0.40 -0.51 4.01 3.89 1ywqA1 ILE 145 H 0.04 0.56 -0.17 -0.55 8.25 8.13 1ywqA1 ILE 145 HA 0.08 0.12 0.87 -0.75 4.18 4.50 1ywqA1 ILE 145 HB 0.02 -0.02 -0.01 -0.04 1.89 1.84 1ywqA1 ILE 145 HG12 0.04 -0.07 -0.16 -0.04 1.49 1.26 1ywqA1 ILE 145 HG13 0.02 0.18 -0.36 -0.04 1.21 1.00 1ywqA1 ILE 145 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.83 1ywqA1 ILE 145 HD13 -0.05 -0.04 -0.08 -0.04 0.88 0.67 1ywqA1 GLY 146 H 0.11 0.39 0.28 -0.55 8.43 8.67 1ywqA1 GLY 146 HA2 0.16 0.05 0.56 -0.51 4.01 4.27 1ywqA1 GLY 146 HA3 0.13 -0.03 0.36 -0.51 4.01 3.96 1ywqA1 ALA 147 H 0.29 0.22 0.35 -0.55 8.40 8.71 1ywqA1 ALA 147 HA 0.13 0.33 0.71 -0.75 4.34 4.75 1ywqA1 ALA 147 HB3 0.09 -0.00 -0.09 -0.04 1.41 1.37 1ywqA1 SER 148 H -0.15 0.46 0.24 -0.55 8.46 8.47 1ywqA1 SER 148 HA -0.04 0.06 0.64 -0.75 4.49 4.40 1ywqA1 SER 148 HB2 0.07 -0.05 -0.02 -0.04 3.95 3.90 1ywqA1 SER 148 HB3 0.15 0.05 -0.51 -0.04 3.93 3.57 1ywqA1 LEU 149 H -0.32 0.16 0.13 -0.55 8.37 7.80 1ywqA1 LEU 149 HA -0.39 0.25 1.03 -0.75 4.35 4.48 1ywqA1 LEU 149 HB2 -0.81 0.01 -0.04 -0.04 1.64 0.76 1ywqA1 LEU 149 HB3 -0.17 -0.03 0.14 -0.04 1.64 1.54 1ywqA1 LEU 149 HG -0.11 0.02 -0.23 -0.04 1.64 1.27 1ywqA1 LEU 149 HD13 -0.31 0.02 -0.04 -0.04 0.93 0.56 1ywqA1 LEU 149 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.88 1ywqA1 GLN 150 H -0.21 0.93 0.45 -0.55 8.47 9.09 1ywqA1 GLN 150 HA -0.05 0.20 0.96 -0.75 4.36 4.72 1ywqA1 GLN 150 HB2 0.16 -0.02 0.05 -0.04 2.15 2.30 1ywqA1 GLN 150 HB3 0.21 -0.08 0.02 -0.04 2.02 2.13 1ywqA1 GLN 150 HG2 -0.38 0.06 -0.25 -0.04 2.40 1.80 1ywqA1 GLN 150 HG3 -0.68 -0.01 -0.10 -0.04 2.39 1.56 1ywqA1 GLN 150 HE21 0.13 -0.00 -0.12 -0.04 6.97 6.94 1ywqA1 GLN 150 HE22 -0.20 -0.02 -0.28 -0.04 7.69 7.14 1ywqA1 HIS 151 H -0.16 0.23 0.06 -0.55 8.41 7.99 1ywqA1 HIS 151 HA -0.02 0.06 0.92 -0.75 4.63 4.83 1ywqA1 HIS 151 HB2 -0.10 0.01 0.17 -0.04 3.26 3.30 1ywqA1 HIS 151 HB3 -0.05 0.08 0.12 -0.04 3.20 3.30 1ywqA1 HIS 151 HD2 -0.04 0.00 -0.24 -0.04 6.97 6.64 1ywqA1 HIS 151 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.69 1ywqA1 TYR 152 H 0.13 0.13 -0.03 -0.55 8.29 7.97 1ywqA1 TYR 152 HA 0.09 0.27 0.78 -0.75 4.56 4.95 1ywqA1 TYR 152 HB2 0.03 -0.02 -0.03 -0.04 3.06 3.00 1ywqA1 TYR 152 HB3 0.01 -0.03 0.07 -0.04 2.98 2.99 1ywqA1 TYR 152 HD2 0.16 -0.01 -0.07 -0.04 7.15 7.19 1ywqA1 TYR 152 HE2 0.33 0.04 -0.07 -0.04 6.85 7.12 1ywqA1 ASN 153 H 0.10 0.06 -0.17 -0.55 8.53 7.97 1ywqA1 ASN 153 HA 0.10 -0.12 0.49 -0.75 4.76 4.47 1ywqA1 ASN 153 HB2 0.07 0.11 0.02 -0.04 2.88 3.04 1ywqA1 ASN 153 HB3 0.04 -0.07 -0.07 -0.04 2.79 2.64 1ywqA1 ASN 153 HD21 0.19 0.08 -0.05 -0.04 7.03 7.21 1ywqA1 ASN 153 HD22 0.10 0.01 -0.15 -0.04 7.74 7.65 1ywqA1 PRO 154 HA 0.08 -0.02 0.40 -0.51 4.44 4.39 1ywqA1 PRO 154 HB2 0.06 0.01 0.10 -0.04 2.28 2.42 1ywqA1 PRO 154 HB3 0.07 0.08 0.09 -0.04 2.02 2.22 1ywqA1 PRO 154 HG2 0.06 0.04 -0.04 -0.04 2.03 2.05 1ywqA1 PRO 154 HG3 0.05 0.06 0.05 -0.04 2.03 2.15 1ywqA1 PRO 154 HD2 0.06 0.13 0.32 -0.04 3.68 4.14 1ywqA1 PRO 154 HD3 0.06 0.14 0.06 -0.04 3.65 3.87 1ywqA1 ILE 155 H 0.09 0.31 -0.17 -0.55 8.25 7.93 1ywqA1 ILE 155 HA 0.06 0.07 0.34 -0.75 4.18 3.90 1ywqA1 ILE 155 HB 0.07 0.02 0.07 -0.04 1.89 2.01 1ywqA1 ILE 155 HG12 0.15 0.16 0.01 -0.04 1.49 1.76 1ywqA1 ILE 155 HG13 0.11 -0.03 -0.17 -0.04 1.21 1.09 1ywqA1 ILE 155 HG23 0.07 0.01 -0.00 -0.04 0.93 0.97 1ywqA1 ILE 155 HD13 0.17 -0.00 -0.08 -0.04 0.88 0.93 1ywqA1 VAL 156 H 0.10 0.24 -0.20 -0.55 8.24 7.83 1ywqA1 VAL 156 HA 0.05 0.25 0.90 -0.75 4.13 4.57 1ywqA1 VAL 156 HB 0.02 -0.04 0.01 -0.04 2.12 2.07 1ywqA1 VAL 156 HG13 -0.05 0.04 -0.12 -0.04 0.97 0.80 1ywqA1 VAL 156 HG23 0.15 0.04 -0.32 -0.04 0.95 0.78 1ywqA1 ASP 157 H 0.10 0.28 -0.26 -0.55 8.40 7.97 1ywqA1 ASP 157 HA 0.16 0.01 0.30 -0.75 4.63 4.34 1ywqA1 ASP 157 HB2 0.09 0.11 0.20 -0.04 2.71 3.07 1ywqA1 ASP 157 HB3 0.12 0.04 0.04 -0.04 2.70 2.86 1ywqA1 ALA 158 H 0.08 0.22 -0.10 -0.55 8.40 8.05 1ywqA1 ALA 158 HA 0.07 0.07 0.36 -0.75 4.34 4.08 1ywqA1 ALA 158 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 1ywqA1 GLU 159 H 0.06 0.14 -0.23 -0.55 8.60 8.03 1ywqA1 GLU 159 HA 0.01 0.04 0.38 -0.75 4.29 3.97 1ywqA1 GLU 159 HB2 0.02 0.01 0.09 -0.04 2.09 2.16 1ywqA1 GLU 159 HB3 0.05 0.08 0.10 -0.04 1.99 2.18 1ywqA1 GLU 159 HG2 0.01 0.00 -0.14 -0.04 2.34 2.18 1ywqA1 GLU 159 HG3 -0.03 -0.04 -0.04 -0.04 2.34 2.19 1ywqA1 VAL 160 H 0.17 0.61 -0.08 -0.55 8.24 8.40 1ywqA1 VAL 160 HA 0.49 0.01 0.34 -0.75 4.13 4.22 1ywqA1 VAL 160 HB 0.29 0.07 0.06 -0.04 2.12 2.50 1ywqA1 VAL 160 HG13 0.41 -0.01 -0.21 -0.04 0.97 1.11 1ywqA1 VAL 160 HG23 0.43 0.05 -0.05 -0.04 0.95 1.33 1ywqA1 LYS 161 H 0.19 0.76 -0.07 -0.55 8.42 8.75 1ywqA1 LYS 161 HA 0.14 -0.03 0.33 -0.75 4.32 4.00 1ywqA1 LYS 161 HB2 0.13 0.19 0.13 -0.04 1.87 2.28 1ywqA1 LYS 161 HB3 0.05 0.00 -0.01 -0.04 1.79 1.79 1ywqA1 LYS 161 HG2 0.05 -0.02 -0.04 -0.04 1.46 1.42 1ywqA1 LYS 161 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 1ywqA1 LYS 161 HD2 0.26 0.01 -0.04 -0.04 1.69 1.89 1ywqA1 LYS 161 HD3 0.29 -0.05 0.00 -0.04 1.68 1.88 1ywqA1 LYS 161 HE2 0.26 -0.12 0.10 -0.04 2.99 3.18 1ywqA1 LYS 161 HE3 0.15 -0.11 -0.06 -0.04 2.99 2.93 1ywqA1 GLU 162 H 0.05 0.53 -0.19 -0.55 8.60 8.45 1ywqA1 GLU 162 HA -0.03 0.02 0.53 -0.75 4.29 4.06 1ywqA1 GLU 162 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 1ywqA1 GLU 162 HB3 -0.02 0.12 0.17 -0.04 1.99 2.23 1ywqA1 GLU 162 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.22 1ywqA1 GLU 162 HG3 -0.04 -0.05 -0.00 -0.04 2.34 2.20 1ywqA1 THR 163 H -0.07 0.58 -0.04 -0.55 8.28 8.20 1ywqA1 THR 163 HA -0.27 0.10 0.59 -0.75 4.39 4.05 1ywqA1 THR 163 HB -0.63 -0.06 0.13 -0.04 4.32 3.71 1ywqA1 THR 163 HG23 -0.21 0.17 0.04 -0.04 1.22 1.18 1ywqA1 TRP 164 H 0.08 0.30 -0.44 -0.55 7.97 7.37 1ywqA1 TRP 164 HA -0.03 0.16 0.80 -0.75 4.62 4.80 1ywqA1 TRP 164 HB2 -0.00 0.13 -0.04 -0.04 3.23 3.28 1ywqA1 TRP 164 HB3 -0.04 -0.05 0.08 -0.04 3.23 3.18 1ywqA1 TRP 164 HD1 -0.01 -0.02 0.04 -0.04 7.22 7.19 1ywqA1 TRP 164 HE1 0.01 -0.09 -0.00 -0.04 10.20 10.08 1ywqA1 TRP 164 HE3 0.07 0.15 -0.03 -0.04 7.59 7.74 1ywqA1 TRP 164 HZ2 0.04 -0.01 0.01 -0.04 7.44 7.44 1ywqA1 TRP 164 HZ3 0.20 -0.06 -0.06 -0.04 7.13 7.16 1ywqA1 TRP 164 HH2 0.12 -0.07 -0.14 -0.04 7.19 7.06 1ywqA1 ASN 165 H -0.02 0.21 -0.19 -0.55 8.53 7.99 1ywqA1 ASN 165 HA -0.07 0.05 0.34 -0.75 4.76 4.32 1ywqA1 ASN 165 HB2 -0.05 0.07 -0.00 -0.04 2.88 2.85 1ywqA1 ASN 165 HB3 -0.09 -0.06 0.09 -0.04 2.79 2.69 1ywqA1 ASN 165 HD21 -0.04 0.01 -0.12 -0.04 7.03 6.83 1ywqA1 ASN 165 HD22 0.00 0.03 -0.28 -0.04 7.74 7.46 1ywqA1 ILE 166 H -0.08 0.50 0.05 -0.55 8.25 8.17 1ywqA1 ILE 166 HA -0.55 0.16 0.71 -0.75 4.18 3.74 1ywqA1 ILE 166 HB -0.11 -0.07 0.08 -0.04 1.89 1.74 1ywqA1 ILE 166 HG12 0.05 0.02 -0.25 -0.04 1.49 1.26 1ywqA1 ILE 166 HG13 -0.02 -0.09 -0.18 -0.04 1.21 0.88 1ywqA1 ILE 166 HG23 -0.60 0.03 -0.10 -0.04 0.93 0.21 1ywqA1 ILE 166 HD13 -0.23 0.02 -0.17 -0.04 0.88 0.46 1ywqA1 PRO 167 HA -0.32 0.04 0.38 -0.51 4.44 4.03 1ywqA1 PRO 167 HB2 -1.05 -0.09 -0.02 -0.04 2.28 1.08 1ywqA1 PRO 167 HB3 -0.36 -0.01 0.09 -0.04 2.02 1.70 1ywqA1 PRO 167 HG2 -1.24 0.03 0.06 -0.04 2.03 0.84 1ywqA1 PRO 167 HG3 -0.59 0.09 0.08 -0.04 2.03 1.57 1ywqA1 PRO 167 HD2 -2.56 0.04 0.15 -0.04 3.68 1.27 1ywqA1 PRO 167 HD3 -1.05 0.32 0.27 -0.04 3.65 3.15 1ywqA1 ALA 168 H -0.11 0.11 0.17 -0.55 8.40 8.03 1ywqA1 ALA 168 HA -0.01 0.20 0.47 -0.75 4.34 4.24 1ywqA1 ALA 168 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 1ywqA1 GLU 169 H 0.02 0.03 -0.20 -0.55 8.60 7.90 1ywqA1 GLU 169 HA 0.12 0.17 0.40 -0.75 4.29 4.22 1ywqA1 GLU 169 HB2 0.26 0.02 0.00 -0.04 2.09 2.33 1ywqA1 GLU 169 HB3 0.13 -0.16 0.17 -0.04 1.99 2.09 1ywqA1 GLU 169 HG2 0.06 0.02 0.02 -0.04 2.34 2.41 1ywqA1 GLU 169 HG3 0.05 0.04 -0.02 -0.04 2.34 2.37 1ywqA1 TRP 170 H 0.25 0.42 -0.70 -0.55 7.97 7.39 1ywqA1 TRP 170 HA 0.07 0.16 0.77 -0.75 4.62 4.87 1ywqA1 TRP 170 HB2 -0.13 0.19 -0.01 -0.04 3.23 3.24 1ywqA1 TRP 170 HB3 -0.03 -0.03 -0.17 -0.04 3.23 2.95 1ywqA1 TRP 170 HD1 -0.02 -0.22 -0.54 -0.04 7.22 6.40 1ywqA1 TRP 170 HE1 -0.04 -0.02 -0.07 -0.04 10.20 10.03 1ywqA1 TRP 170 HE3 -0.95 -0.01 -0.15 -0.04 7.59 6.45 1ywqA1 TRP 170 HZ2 -0.06 0.01 -0.02 -0.04 7.44 7.32 1ywqA1 TRP 170 HZ3 -0.28 0.02 -0.14 -0.04 7.13 6.69 1ywqA1 TRP 170 HH2 -0.10 0.03 -0.03 -0.04 7.19 7.06 1ywqA1 SER 171 H 0.23 0.48 0.29 -0.55 8.46 8.91 1ywqA1 SER 171 HA 0.25 0.19 0.93 -0.75 4.49 5.11 1ywqA1 SER 171 HB2 0.10 0.05 0.01 -0.04 3.95 4.07 1ywqA1 SER 171 HB3 0.12 0.02 0.00 -0.04 3.93 4.03 1ywqA1 LEU 172 H 0.14 0.12 0.14 -0.55 8.37 8.23 1ywqA1 LEU 172 HA -0.61 0.13 0.54 -0.75 4.35 3.65 1ywqA1 LEU 172 HB2 -0.07 0.04 0.05 -0.04 1.64 1.63 1ywqA1 LEU 172 HB3 -0.01 -0.09 0.14 -0.04 1.64 1.64 1ywqA1 LEU 172 HG -0.16 -0.01 -0.30 -0.04 1.64 1.13 1ywqA1 LEU 172 HD13 -0.78 0.07 -0.05 -0.04 0.93 0.12 1ywqA1 LEU 172 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 1ywqA1 VAL 173 H -0.21 0.81 0.51 -0.55 8.24 8.79 1ywqA1 VAL 173 HA 0.04 0.14 0.85 -0.75 4.13 4.40 1ywqA1 VAL 173 HB -0.02 0.06 -0.03 -0.04 2.12 2.09 1ywqA1 VAL 173 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 1ywqA1 VAL 173 HG23 -0.08 0.03 -0.16 -0.04 0.95 0.69 1ywqA1 GLY 174 H -0.11 0.31 0.34 -0.55 8.43 8.43 1ywqA1 GLY 174 HA2 -0.27 0.10 0.57 -0.51 4.01 3.90 1ywqA1 GLY 174 HA3 -0.21 0.09 0.39 -0.51 4.01 3.77 1ywqA1 GLN 175 H -0.24 0.66 0.37 -0.55 8.47 8.71 1ywqA1 GLN 175 HA -0.08 0.37 1.09 -0.75 4.36 4.99 1ywqA1 GLN 175 HB2 0.08 -0.06 0.02 -0.04 2.15 2.15 1ywqA1 GLN 175 HB3 -0.13 0.03 -0.05 -0.04 2.02 1.83 1ywqA1 GLN 175 HG2 -0.15 0.01 -0.16 -0.04 2.40 2.07 1ywqA1 GLN 175 HG3 -0.25 0.11 -0.28 -0.04 2.39 1.92 1ywqA1 GLN 175 HE21 -0.02 -0.06 -0.18 -0.04 6.97 6.67 1ywqA1 GLN 175 HE22 -0.13 0.11 -0.33 -0.04 7.69 7.29 1ywqA1 MET 176 H 0.01 0.46 0.24 -0.55 8.47 8.63 1ywqA1 MET 176 HA -0.11 0.49 1.22 -0.75 4.52 5.36 1ywqA1 MET 176 HB2 0.16 -0.04 -0.04 -0.04 2.15 2.19 1ywqA1 MET 176 HB3 0.15 -0.14 0.23 -0.04 2.03 2.23 1ywqA1 MET 176 HG2 -0.01 -0.03 -0.13 -0.04 2.63 2.41 1ywqA1 MET 176 HG3 -0.42 0.24 -0.03 -0.04 2.56 2.31 1ywqA1 MET 176 HE3 -0.49 0.05 -0.12 -0.04 2.10 1.50 1ywqA1 PRO 177 HA 0.04 0.15 0.81 -0.51 4.44 4.93 1ywqA1 PRO 177 HB2 -0.04 0.14 0.03 -0.04 2.28 2.36 1ywqA1 PRO 177 HB3 0.23 -0.07 0.02 -0.04 2.02 2.16 1ywqA1 PRO 177 HG2 -0.29 0.05 0.10 -0.04 2.03 1.85 1ywqA1 PRO 177 HG3 -1.09 -0.02 -0.02 -0.04 2.03 0.86 1ywqA1 PRO 177 HD2 -0.17 0.29 0.16 -0.04 3.68 3.92 1ywqA1 PRO 177 HD3 0.19 -0.02 -0.18 -0.04 3.65 3.61 1ywqA1 PHE 178 H -0.59 0.61 0.46 -0.55 8.34 8.26 1ywqA1 PHE 178 HA 0.01 0.35 1.03 -0.75 4.62 5.27 1ywqA1 PHE 178 HB2 0.01 0.06 0.05 -0.04 3.15 3.24 1ywqA1 PHE 178 HB3 -0.02 -0.03 -0.13 -0.04 3.06 2.84 1ywqA1 PHE 178 HD2 -0.03 0.11 -0.20 -0.04 7.28 7.12 1ywqA1 PHE 178 HE2 -0.07 -0.05 -0.25 -0.04 7.38 6.97 1ywqA1 PHE 178 HZ -0.06 -0.05 -0.21 -0.04 7.32 6.95 1ywqA1 GLY 179 H 0.24 0.67 0.27 -0.55 8.43 9.07 1ywqA1 GLY 179 HA2 0.17 -0.08 0.40 -0.51 4.01 3.98 1ywqA1 GLY 179 HA3 0.02 0.15 0.63 -0.51 4.01 4.30 1ywqA1 GLU 180 H 0.05 0.24 0.10 -0.55 8.60 8.44 1ywqA1 GLU 180 HA 0.06 0.11 0.52 -0.75 4.29 4.23 1ywqA1 GLU 180 HB2 0.04 -0.11 -0.07 -0.04 2.09 1.90 1ywqA1 GLU 180 HB3 0.03 -0.08 -0.10 -0.04 1.99 1.80 1ywqA1 GLU 180 HG2 0.03 -0.05 0.03 -0.04 2.34 2.30 1ywqA1 GLU 180 HG3 0.03 0.22 -0.08 -0.04 2.34 2.47 1ywqA1 PRO 181 HA 0.07 0.04 0.50 -0.51 4.44 4.54 1ywqA1 PRO 181 HB2 0.04 -0.02 0.09 -0.04 2.28 2.36 1ywqA1 PRO 181 HB3 0.06 0.04 0.16 -0.04 2.02 2.24 1ywqA1 PRO 181 HG2 0.05 0.09 0.06 -0.04 2.03 2.20 1ywqA1 PRO 181 HG3 0.08 -0.04 0.12 -0.04 2.03 2.15 1ywqA1 PRO 181 HD2 0.05 0.07 0.33 -0.04 3.68 4.09 1ywqA1 PRO 181 HD3 0.07 0.13 0.52 -0.04 3.65 4.33 1ywqA1 ASN 182 H 0.05 0.25 0.30 -0.55 8.53 8.58 1ywqA1 ASN 182 HA 0.02 0.07 0.52 -0.75 4.76 4.62 1ywqA1 ASN 182 HB2 0.02 0.04 -0.30 -0.04 2.88 2.61 1ywqA1 ASN 182 HB3 0.01 0.02 -0.46 -0.04 2.79 2.33 1ywqA1 ASN 182 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.89 1ywqA1 ASN 182 HD22 -0.01 -0.01 -0.17 -0.04 7.74 7.51 1ywqA1 GLU 183 H 0.04 0.26 0.18 -0.55 8.60 8.54 1ywqA1 GLU 183 HA 0.02 0.06 0.51 -0.75 4.29 4.12 1ywqA1 GLU 183 HB2 0.01 0.08 0.10 -0.04 2.09 2.24 1ywqA1 GLU 183 HB3 0.03 -0.07 -0.19 -0.04 1.99 1.72 1ywqA1 GLU 183 HG2 0.05 -0.02 -0.58 -0.04 2.34 1.74 1ywqA1 GLU 183 HG3 0.03 0.10 -0.05 -0.04 2.34 2.38 1ywqA1 GLN 184 H 0.02 0.12 0.12 -0.55 8.47 8.19 1ywqA1 GLN 184 HA 0.03 0.16 0.72 -0.75 4.36 4.52 1ywqA1 GLN 184 HB2 0.02 -0.06 0.12 -0.04 2.15 2.19 1ywqA1 GLN 184 HB3 0.02 0.11 0.03 -0.04 2.02 2.14 1ywqA1 GLN 184 HG2 0.02 -0.08 -0.04 -0.04 2.40 2.26 1ywqA1 GLN 184 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 1ywqA1 GLN 184 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 1ywqA1 GLN 184 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.57 1ywqA1 PRO 185 HA 0.06 0.05 0.44 -0.51 4.44 4.49 1ywqA1 PRO 185 HB2 0.04 0.10 0.00 -0.04 2.28 2.38 1ywqA1 PRO 185 HB3 0.05 0.01 0.03 -0.04 2.02 2.08 1ywqA1 PRO 185 HG2 0.03 0.00 0.02 -0.04 2.03 2.05 1ywqA1 PRO 185 HG3 0.03 0.07 0.05 -0.04 2.03 2.14 1ywqA1 PRO 185 HD2 0.03 0.01 0.22 -0.04 3.68 3.90 1ywqA1 PRO 185 HD3 0.04 0.17 0.22 -0.04 3.65 4.04 1ywqA1 ALA 186 H 0.05 0.08 0.20 -0.55 8.40 8.19 1ywqA1 ALA 186 HA 0.03 0.05 0.51 -0.75 4.34 4.18 1ywqA1 ALA 186 HB3 0.03 -0.01 0.13 -0.04 1.41 1.52 1ywqA1 GLU 187 H 0.02 0.04 0.16 -0.55 8.60 8.28 1ywqA1 GLU 187 HA 0.03 0.08 0.46 -0.75 4.29 4.11 1ywqA1 GLU 187 HB2 0.03 0.02 0.10 -0.04 2.09 2.19 1ywqA1 GLU 187 HB3 0.02 -0.04 0.16 -0.04 1.99 2.09 1ywqA1 GLU 187 HG2 0.02 -0.04 -0.08 -0.04 2.34 2.19 1ywqA1 GLU 187 HG3 0.02 0.03 -0.72 -0.04 2.34 1.63 1ywqA1 ARG 188 H 0.06 0.19 0.20 -0.55 8.46 8.35 1ywqA1 ARG 188 HA -0.04 0.13 0.94 -0.75 4.34 4.62 1ywqA1 ARG 188 HB2 -0.03 0.06 -0.03 -0.04 1.90 1.86 1ywqA1 ARG 188 HB3 0.06 -0.01 0.11 -0.04 1.80 1.92 1ywqA1 ARG 188 HG2 -0.53 0.04 -0.30 -0.04 1.67 0.84 1ywqA1 ARG 188 HG3 -0.25 -0.03 0.05 -0.04 1.67 1.40 1ywqA1 ARG 188 HD2 -0.13 -0.01 0.01 -0.04 3.22 3.04 1ywqA1 ARG 188 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.15 1ywqA1 THR 189 H -0.09 0.16 0.14 -0.55 8.28 7.94 1ywqA1 THR 189 HA 0.15 0.19 0.90 -0.75 4.39 4.86 1ywqA1 THR 189 HB 0.04 0.02 0.04 -0.04 4.32 4.37 1ywqA1 THR 189 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 1ywqA1 PHE 190 H 0.27 0.20 0.15 -0.55 8.34 8.41 1ywqA1 PHE 190 HA -0.01 0.18 0.93 -0.75 4.62 4.96 1ywqA1 PHE 190 HB2 -0.01 -0.06 0.02 -0.04 3.15 3.06 1ywqA1 PHE 190 HB3 -0.01 0.11 -0.01 -0.04 3.06 3.11 1ywqA1 PHE 190 HD2 -0.01 -0.05 -0.13 -0.04 7.28 7.04 1ywqA1 PHE 190 HE2 -0.02 0.04 -0.08 -0.04 7.38 7.27 1ywqA1 PHE 190 HZ -0.03 0.07 -0.04 -0.04 7.32 7.27 1ywqA1 LEU 191 H 0.08 0.13 0.10 -0.55 8.37 8.13 1ywqA1 LEU 191 HA 0.05 0.08 0.46 -0.75 4.35 4.18 1ywqA1 LEU 191 HB2 0.05 -0.01 -0.00 -0.04 1.64 1.63 1ywqA1 LEU 191 HB3 0.03 0.05 0.04 -0.04 1.64 1.72 1ywqA1 LEU 191 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 1ywqA1 LEU 191 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1ywqA1 LEU 191 HD23 0.01 0.00 -0.02 -0.04 0.89 0.84 1ywqA1 PRO 192 HA 0.03 0.05 0.47 -0.51 4.44 4.48 1ywqA1 PRO 192 HB2 0.01 -0.07 0.03 -0.04 2.28 2.21 1ywqA1 PRO 192 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 1ywqA1 PRO 192 HG2 0.02 -0.01 0.10 -0.04 2.03 2.11 1ywqA1 PRO 192 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1ywqA1 PRO 192 HD2 0.03 0.08 0.24 -0.04 3.68 3.98 1ywqA1 PRO 192 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 1ywqA1 THR 193 H 0.01 0.16 0.19 -0.55 8.28 8.09 1ywqA1 THR 193 HA 0.03 0.13 0.37 -0.75 4.39 4.17 1ywqA1 THR 193 HB 0.00 -0.03 0.09 -0.04 4.32 4.35 1ywqA1 THR 193 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1ywqA1 GLU 194 H 0.01 0.08 -0.13 -0.55 8.60 8.01 1ywqA1 GLU 194 HA 0.02 0.19 0.44 -0.75 4.29 4.19 1ywqA1 GLU 194 HB2 0.00 0.05 0.11 -0.04 2.09 2.22 1ywqA1 GLU 194 HB3 0.00 -0.02 0.10 -0.04 1.99 2.03 1ywqA1 GLU 194 HG2 0.01 0.06 -0.20 -0.04 2.34 2.16 1ywqA1 GLU 194 HG3 0.00 0.03 -0.05 -0.04 2.34 2.28 1ywqA1 ASP 195 H 0.02 0.35 -0.61 -0.55 8.40 7.61 1ywqA1 ASP 195 HA 0.01 0.14 0.69 -0.75 4.63 4.73 1ywqA1 ASP 195 HB2 0.02 0.19 0.01 -0.04 2.71 2.89 1ywqA1 ASP 195 HB3 0.01 -0.03 0.04 -0.04 2.70 2.68 1ywqA1 VAL 196 H 0.02 0.32 -0.06 -0.55 8.24 7.98 1ywqA1 VAL 196 HA 0.01 0.19 0.88 -0.75 4.13 4.45 1ywqA1 VAL 196 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 1ywqA1 VAL 196 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 1ywqA1 VAL 196 HG23 0.04 0.00 -0.05 -0.04 0.95 0.90 1ywqA1 VAL 197 H 0.02 0.29 -0.08 -0.55 8.24 7.93 1ywqA1 VAL 197 HA -0.01 0.15 0.91 -0.75 4.13 4.43 1ywqA1 VAL 197 HB 0.07 -0.00 0.02 -0.04 2.12 2.17 1ywqA1 VAL 197 HG13 0.10 -0.02 -0.17 -0.04 0.97 0.83 1ywqA1 VAL 197 HG23 0.03 -0.01 -0.19 -0.04 0.95 0.74 1ywqA1 LYS 198 H -0.06 0.24 0.11 -0.55 8.42 8.15 1ywqA1 LYS 198 HA -0.03 0.18 0.89 -0.75 4.32 4.59 1ywqA1 LYS 198 HB2 -0.00 -0.04 -0.01 -0.04 1.87 1.78 1ywqA1 LYS 198 HB3 -0.21 0.03 -0.02 -0.04 1.79 1.56 1ywqA1 LYS 198 HG2 0.01 -0.06 -0.42 -0.04 1.46 0.94 1ywqA1 LYS 198 HG3 0.05 -0.01 -0.12 -0.04 1.46 1.34 1ywqA1 LYS 198 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.55 1ywqA1 LYS 198 HD3 -0.01 0.20 -0.11 -0.04 1.68 1.72 1ywqA1 LYS 198 HE2 0.02 0.05 -0.20 -0.04 2.99 2.81 1ywqA1 LYS 198 HE3 0.03 -0.07 -0.07 -0.04 2.99 2.84 1ywqA1 PHE 199 H -0.06 0.21 0.14 -0.55 8.34 8.08 1ywqA1 PHE 199 HA -0.11 0.18 0.97 -0.75 4.62 4.91 1ywqA1 PHE 199 HB2 -0.13 0.01 0.07 -0.04 3.15 3.06 1ywqA1 PHE 199 HB3 -0.09 0.00 -0.06 -0.04 3.06 2.87 1ywqA1 PHE 199 HD2 -0.04 -0.03 -0.14 -0.04 7.28 7.02 1ywqA1 PHE 199 HE2 -0.02 0.00 -0.06 -0.04 7.38 7.26 1ywqA1 PHE 199 HZ -0.02 0.01 -0.04 -0.04 7.32 7.23 1ywqA1 TYR 200 H 0.11 0.12 0.05 -0.55 8.29 8.01 1ywqA1 TYR 200 HA 0.07 0.22 0.56 -0.75 4.56 4.65 1ywqA1 TYR 200 HB2 0.00 0.01 -0.00 -0.04 3.06 3.03 1ywqA1 TYR 200 HB3 0.02 0.01 0.04 -0.04 2.98 3.02 1ywqA1 TYR 200 HD2 -0.00 -0.01 -0.10 -0.04 7.15 7.00 1ywqA1 TYR 200 HE2 0.00 -0.00 -0.08 -0.04 6.85 6.72