============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 6 1.000 60.275 -4.499 84.540 -99.200 -91.000 TYR 8 0.840 55.610 3.016 91.972 -99.200 -91.000 PHE 12 1.000 56.606 -11.515 94.009 -99.200 -91.000 TYR 13 0.840 50.399 -4.389 100.179 -99.200 -91.000 TRP 22 1.040 46.511 -1.036 93.170 -99.200 -91.000 TRP6 22 1.020 46.965 -1.467 90.882 -99.200 -91.000 TYR 25 0.840 52.286 1.578 88.895 -99.200 -91.000 TRP 28 1.040 56.819 7.137 89.549 -99.200 -91.000 TRP6 28 1.020 56.508 6.071 87.456 -99.200 -91.000 TYR 33 0.840 54.979 8.585 81.975 -99.200 -91.000 TYR 55 0.840 41.094 -0.002 100.674 -99.200 -91.000 TYR 56 0.840 32.526 0.073 98.343 -99.200 -91.000 PHE 61 1.000 37.517 2.284 95.898 -99.200 -91.000 TRP 65 1.040 36.026 4.493 91.830 -99.200 -91.000 TRP6 65 1.020 35.205 3.293 89.946 -99.200 -91.000 TYR 79 0.840 31.057 11.446 89.287 -99.200 -91.000 TYR 81 0.840 29.715 0.757 89.360 -99.200 -91.000 HIS 83 0.900 23.847 7.811 95.396 -99.200 -91.000 PHE 94 1.000 29.743 9.880 94.657 -99.200 -91.000 TYR 95 0.840 27.111 13.091 97.949 -99.200 -91.000 TRP 98 1.040 26.509 12.454 90.169 -99.200 -91.000 TRP6 98 1.020 25.299 11.223 91.796 -99.200 -91.000 TYR 102 0.840 23.523 15.085 86.157 -99.200 -91.000 PHE 108 1.000 22.729 25.659 85.185 -99.200 -91.000 PHE 115 1.000 26.889 21.366 94.738 -99.200 -91.000 HIS 133 0.900 23.684 23.859 97.665 -99.200 -91.000 PHE 136 1.000 24.574 24.484 91.185 -99.200 -91.000 PHE 157 1.000 14.911 45.392 66.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wviA1 GLN 57 HA 0.05 0.03 0.13 -0.75 4.36 3.81 2wviA1 GLN 57 HB2 0.06 0.02 0.05 -0.04 2.15 2.23 2wviA1 GLN 57 HB3 0.08 -0.59 0.12 -0.04 2.02 1.58 2wviA1 GLN 57 HG2 0.04 0.04 0.02 -0.04 2.40 2.46 2wviA1 GLN 57 HG3 0.05 0.02 0.01 -0.04 2.39 2.42 2wviA1 GLN 57 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 2wviA1 GLN 57 HE22 0.04 0.00 -0.00 -0.04 7.69 7.68 2wviA1 GLN 58 H 0.11 0.15 -0.09 -0.55 8.47 8.10 2wviA1 GLN 58 HA 0.12 0.16 0.33 -0.75 4.36 4.21 2wviA1 GLN 58 HB2 0.17 0.06 0.19 -0.04 2.15 2.52 2wviA1 GLN 58 HB3 0.12 0.07 -0.03 -0.04 2.02 2.13 2wviA1 GLN 58 HG2 0.50 -0.23 0.29 -0.04 2.40 2.92 2wviA1 GLN 58 HG3 0.35 0.07 0.10 -0.04 2.39 2.87 2wviA1 GLN 58 HE21 0.15 0.06 0.02 -0.04 6.97 7.15 2wviA1 GLN 58 HE22 0.22 -0.07 -0.01 -0.04 7.69 7.79 2wviA1 LYS 59 H 0.10 0.31 -0.08 -0.55 8.42 8.19 2wviA1 LYS 59 HA 0.06 0.15 0.89 -0.75 4.32 4.66 2wviA1 LYS 59 HB2 0.08 0.10 0.17 -0.04 1.87 2.18 2wviA1 LYS 59 HB3 -0.32 -0.09 0.20 -0.04 1.79 1.55 2wviA1 LYS 59 HG2 -0.01 0.03 0.03 -0.04 1.46 1.47 2wviA1 LYS 59 HG3 0.01 0.07 0.03 -0.04 1.46 1.53 2wviA1 LYS 59 HD2 -0.20 0.05 0.02 -0.04 1.69 1.52 2wviA1 LYS 59 HD3 -0.62 -0.04 0.03 -0.04 1.68 1.00 2wviA1 LYS 59 HE2 -0.09 -0.00 0.00 -0.04 2.99 2.86 2wviA1 LYS 59 HE3 -0.04 0.03 -0.00 -0.04 2.99 2.94 2wviA1 ARG 60 H 0.13 0.44 -0.78 -0.55 8.46 7.70 2wviA1 ARG 60 HA -0.12 0.07 0.54 -0.75 4.34 4.08 2wviA1 ARG 60 HB2 -0.48 0.08 -0.05 -0.04 1.90 1.40 2wviA1 ARG 60 HB3 -0.38 0.02 0.04 -0.04 1.80 1.45 2wviA1 ARG 60 HG2 0.06 -0.01 0.00 -0.04 1.67 1.69 2wviA1 ARG 60 HG3 0.31 0.05 0.03 -0.04 1.67 2.02 2wviA1 ARG 60 HD2 0.41 0.02 -0.00 -0.04 3.22 3.61 2wviA1 ARG 60 HD3 0.10 -0.00 0.01 -0.04 3.22 3.28 2wviA1 ALA 61 H -0.07 0.18 -0.15 -0.55 8.40 7.82 2wviA1 ALA 61 HA -0.15 0.10 0.44 -0.75 4.34 3.98 2wviA1 ALA 61 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2wviA1 PHE 62 H -0.04 0.32 -0.38 -0.55 8.34 7.68 2wviA1 PHE 62 HA -0.06 0.04 0.39 -0.75 4.62 4.24 2wviA1 PHE 62 HB2 -0.05 0.33 0.18 -0.04 3.15 3.57 2wviA1 PHE 62 HB3 -0.06 0.00 -0.09 -0.04 3.06 2.87 2wviA1 PHE 62 HD2 -0.01 0.01 0.02 -0.04 7.28 7.26 2wviA1 PHE 62 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 2wviA1 PHE 62 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 2wviA1 GLU 63 H -0.07 0.12 -0.16 -0.55 8.60 7.95 2wviA1 GLU 63 HA -0.14 0.04 0.36 -0.75 4.29 3.80 2wviA1 GLU 63 HB2 -0.30 -0.02 0.19 -0.04 2.09 1.92 2wviA1 GLU 63 HB3 -0.48 0.02 -0.05 -0.04 1.99 1.44 2wviA1 GLU 63 HG2 -0.16 0.02 0.05 -0.04 2.34 2.20 2wviA1 GLU 63 HG3 -0.11 -0.02 0.04 -0.04 2.34 2.21 2wviA1 TYR 64 H -0.34 0.46 -0.26 -0.55 8.29 7.59 2wviA1 TYR 64 HA -0.41 0.05 0.42 -0.75 4.56 3.86 2wviA1 TYR 64 HB2 -1.33 0.08 0.09 -0.04 3.06 1.85 2wviA1 TYR 64 HB3 -1.38 -0.06 -0.08 -0.04 2.98 1.43 2wviA1 TYR 64 HD2 -0.65 0.07 -0.12 -0.04 7.15 6.40 2wviA1 TYR 64 HE2 -0.94 -0.05 -0.17 -0.04 6.85 5.65 2wviA1 GLU 65 H -0.21 0.47 -0.15 -0.55 8.60 8.15 2wviA1 GLU 65 HA -0.18 -0.02 0.29 -0.75 4.29 3.62 2wviA1 GLU 65 HB2 0.07 0.05 0.15 -0.04 2.09 2.33 2wviA1 GLU 65 HB3 0.06 -0.08 0.02 -0.04 1.99 1.95 2wviA1 GLU 65 HG2 -0.09 0.19 0.09 -0.04 2.34 2.49 2wviA1 GLU 65 HG3 0.03 -0.12 -0.10 -0.04 2.34 2.11 2wviA1 ILE 66 H -0.06 0.35 -0.59 -0.55 8.25 7.40 2wviA1 ILE 66 HA 0.12 0.01 0.35 -0.75 4.18 3.91 2wviA1 ILE 66 HB 0.03 -0.01 0.04 -0.04 1.89 1.92 2wviA1 ILE 66 HG12 0.18 -0.08 0.05 -0.04 1.49 1.60 2wviA1 ILE 66 HG13 0.41 -0.01 -0.05 -0.04 1.21 1.52 2wviA1 ILE 66 HG23 -0.06 0.01 0.09 -0.04 0.93 0.93 2wviA1 ILE 66 HD13 -0.17 -0.01 -0.00 -0.04 0.88 0.65 2wviA1 ARG 67 H -0.03 0.54 0.29 -0.55 8.46 8.70 2wviA1 ARG 67 HA 0.07 0.21 1.15 -0.75 4.34 5.01 2wviA1 ARG 67 HB2 -0.10 0.06 0.17 -0.04 1.90 2.00 2wviA1 ARG 67 HB3 -0.01 -0.10 0.14 -0.04 1.80 1.78 2wviA1 ARG 67 HG2 -0.08 -0.07 -0.07 -0.04 1.67 1.41 2wviA1 ARG 67 HG3 -0.16 0.25 -0.33 -0.04 1.67 1.39 2wviA1 ARG 67 HD2 -0.33 -0.10 0.00 -0.04 3.22 2.76 2wviA1 ARG 67 HD3 -0.53 0.00 -0.06 -0.04 3.22 2.59 2wviA1 PHE 68 H 0.39 0.50 -0.13 -0.55 8.34 8.55 2wviA1 PHE 68 HA 0.01 0.14 0.57 -0.75 4.62 4.59 2wviA1 PHE 68 HB2 -0.02 0.04 0.11 -0.04 3.15 3.23 2wviA1 PHE 68 HB3 -0.02 -0.02 0.15 -0.04 3.06 3.13 2wviA1 PHE 68 HD2 -0.02 0.05 -0.16 -0.04 7.28 7.10 2wviA1 PHE 68 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 2wviA1 PHE 68 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 2wviA1 TYR 69 H 0.14 0.16 -0.62 -0.55 8.29 7.42 2wviA1 TYR 69 HA 0.02 0.01 0.50 -0.75 4.56 4.34 2wviA1 TYR 69 HB2 -0.03 0.05 0.07 -0.04 3.06 3.10 2wviA1 TYR 69 HB3 0.00 0.06 0.08 -0.04 2.98 3.08 2wviA1 TYR 69 HD2 0.03 0.10 -0.09 -0.04 7.15 7.15 2wviA1 TYR 69 HE2 0.05 0.06 -0.29 -0.04 6.85 6.64 2wviA1 THR 70 H -0.46 0.04 0.24 -0.55 8.28 7.55 2wviA1 THR 70 HA -0.17 0.24 0.82 -0.75 4.39 4.54 2wviA1 THR 70 HB -0.10 -0.02 0.10 -0.04 4.32 4.26 2wviA1 THR 70 HG23 -0.01 0.07 -0.19 -0.04 1.22 1.05 2wviA1 GLY 71 H -1.59 -0.08 0.02 -0.55 8.43 6.23 2wviA1 GLY 71 HA2 -0.21 0.14 0.37 -0.51 4.01 3.79 2wviA1 GLY 71 HA3 -0.38 -0.07 0.33 -0.51 4.01 3.38 2wviA1 ASN 72 H 0.10 0.07 0.13 -0.55 8.53 8.28 2wviA1 ASN 72 HA 0.10 0.30 0.79 -0.75 4.76 5.20 2wviA1 ASN 72 HB2 0.06 -0.04 0.08 -0.04 2.88 2.94 2wviA1 ASN 72 HB3 0.05 0.01 0.13 -0.04 2.79 2.94 2wviA1 ASN 72 HD21 -0.01 0.06 -0.04 -0.04 7.03 7.00 2wviA1 ASN 72 HD22 0.00 -0.07 -0.01 -0.04 7.74 7.62 2wviA1 ASP 73 H 0.41 0.02 -0.13 -0.55 8.40 8.16 2wviA1 ASP 73 HA 0.31 0.26 0.83 -0.75 4.63 5.27 2wviA1 ASP 73 HB2 0.18 0.07 -0.06 -0.04 2.71 2.86 2wviA1 ASP 73 HB3 0.19 -0.01 0.18 -0.04 2.70 3.02 2wviA1 PRO 74 HA -0.45 0.07 0.37 -0.51 4.44 3.91 2wviA1 PRO 74 HB2 0.28 0.08 -0.08 -0.04 2.28 2.51 2wviA1 PRO 74 HB3 0.25 0.13 0.02 -0.04 2.02 2.38 2wviA1 PRO 74 HG2 0.45 -0.06 0.05 -0.04 2.03 2.44 2wviA1 PRO 74 HG3 0.27 0.17 -0.01 -0.04 2.03 2.42 2wviA1 PRO 74 HD2 0.34 0.24 -0.04 -0.04 3.68 4.18 2wviA1 PRO 74 HD3 0.36 0.21 -0.31 -0.04 3.65 3.87 2wviA1 LEU 75 H 0.13 0.21 -0.11 -0.55 8.37 8.06 2wviA1 LEU 75 HA 0.11 0.08 0.38 -0.75 4.35 4.17 2wviA1 LEU 75 HB2 -1.05 0.05 0.05 -0.04 1.64 0.64 2wviA1 LEU 75 HB3 -0.22 0.02 -0.17 -0.04 1.64 1.22 2wviA1 LEU 75 HG -0.37 0.08 -0.03 -0.04 1.64 1.28 2wviA1 LEU 75 HD13 -0.41 -0.02 -0.10 -0.04 0.93 0.37 2wviA1 LEU 75 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 2wviA1 ASP 76 H 0.02 0.33 -0.62 -0.55 8.40 7.58 2wviA1 ASP 76 HA 0.04 0.01 0.39 -0.75 4.63 4.31 2wviA1 ASP 76 HB2 0.06 -0.05 0.10 -0.04 2.71 2.78 2wviA1 ASP 76 HB3 -0.05 0.16 0.11 -0.04 2.70 2.89 2wviA1 VAL 77 H -0.20 0.45 -0.09 -0.55 8.24 7.86 2wviA1 VAL 77 HA -0.09 0.07 0.37 -0.75 4.13 3.73 2wviA1 VAL 77 HB -0.59 0.00 0.07 -0.04 2.12 1.56 2wviA1 VAL 77 HG13 -0.25 0.01 -0.02 -0.04 0.97 0.67 2wviA1 VAL 77 HG23 -0.63 0.05 0.11 -0.04 0.95 0.44 2wviA1 TRP 78 H 0.01 0.29 -0.07 -0.55 7.97 7.65 2wviA1 TRP 78 HA 0.08 0.05 0.37 -0.75 4.62 4.36 2wviA1 TRP 78 HB2 -0.05 0.07 0.10 -0.04 3.23 3.31 2wviA1 TRP 78 HB3 -0.05 -0.02 -0.01 -0.04 3.23 3.11 2wviA1 TRP 78 HD1 -0.05 0.01 -0.21 -0.04 7.22 6.94 2wviA1 TRP 78 HE1 0.01 0.04 -0.06 -0.04 10.20 10.14 2wviA1 TRP 78 HE3 -0.03 -0.07 0.00 -0.04 7.59 7.46 2wviA1 TRP 78 HZ2 0.02 0.05 -0.05 -0.04 7.44 7.41 2wviA1 TRP 78 HZ3 -0.02 0.00 -0.00 -0.04 7.13 7.07 2wviA1 TRP 78 HH2 0.03 0.02 -0.09 -0.04 7.19 7.11 2wviA1 ASP 79 H 0.17 0.58 -0.22 -0.55 8.40 8.38 2wviA1 ASP 79 HA 0.09 0.00 0.38 -0.75 4.63 4.35 2wviA1 ASP 79 HB2 0.07 0.06 0.08 -0.04 2.71 2.89 2wviA1 ASP 79 HB3 0.08 0.11 0.11 -0.04 2.70 2.95 2wviA1 ARG 80 H 0.10 0.52 -0.19 -0.55 8.46 8.33 2wviA1 ARG 80 HA 0.14 0.01 0.46 -0.75 4.34 4.19 2wviA1 ARG 80 HB2 0.15 0.18 0.19 -0.04 1.90 2.37 2wviA1 ARG 80 HB3 0.27 -0.04 0.02 -0.04 1.80 2.00 2wviA1 ARG 80 HG2 0.12 -0.05 0.03 -0.04 1.67 1.73 2wviA1 ARG 80 HG3 0.09 0.06 0.08 -0.04 1.67 1.86 2wviA1 ARG 80 HD2 0.09 -0.01 -0.01 -0.04 3.22 3.25 2wviA1 ARG 80 HD3 0.07 -0.05 -0.01 -0.04 3.22 3.19 2wviA1 TYR 81 H 0.11 0.40 -0.26 -0.55 8.29 8.00 2wviA1 TYR 81 HA -1.01 0.03 0.41 -0.75 4.56 3.23 2wviA1 TYR 81 HB2 -0.35 0.11 0.03 -0.04 3.06 2.80 2wviA1 TYR 81 HB3 -0.12 0.01 0.14 -0.04 2.98 2.97 2wviA1 TYR 81 HD2 -0.63 -0.01 -0.03 -0.04 7.15 6.43 2wviA1 TYR 81 HE2 -0.17 -0.02 -0.04 -0.04 6.85 6.57 2wviA1 ILE 82 H 0.09 0.85 0.08 -0.55 8.25 8.73 2wviA1 ILE 82 HA -0.07 -0.01 0.41 -0.75 4.18 3.76 2wviA1 ILE 82 HB 0.04 0.09 0.15 -0.04 1.89 2.13 2wviA1 ILE 82 HG12 0.12 0.25 0.04 -0.04 1.49 1.86 2wviA1 ILE 82 HG13 -0.04 -0.06 -0.06 -0.04 1.21 1.02 2wviA1 ILE 82 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.67 2wviA1 ILE 82 HD13 -0.09 -0.01 -0.15 -0.04 0.88 0.59 2wviA1 SER 83 H 0.08 0.62 -0.13 -0.55 8.46 8.48 2wviA1 SER 83 HA 0.05 -0.00 0.37 -0.75 4.49 4.15 2wviA1 SER 83 HB2 0.07 -0.05 0.08 -0.04 3.95 4.01 2wviA1 SER 83 HB3 0.12 0.12 0.16 -0.04 3.93 4.28 2wviA1 TRP 84 H 0.26 0.48 -0.34 -0.55 7.97 7.82 2wviA1 TRP 84 HA 0.06 0.01 0.46 -0.75 4.62 4.40 2wviA1 TRP 84 HB2 0.11 0.06 0.14 -0.04 3.23 3.50 2wviA1 TRP 84 HB3 -0.15 0.16 0.19 -0.04 3.23 3.39 2wviA1 TRP 84 HD1 0.19 0.01 0.01 -0.04 7.22 7.38 2wviA1 TRP 84 HE1 0.15 -0.02 -0.01 -0.04 10.20 10.29 2wviA1 TRP 84 HE3 0.02 0.16 -0.12 -0.04 7.59 7.61 2wviA1 TRP 84 HZ2 0.16 0.00 0.04 -0.04 7.44 7.60 2wviA1 TRP 84 HZ3 0.14 0.02 -0.03 -0.04 7.13 7.22 2wviA1 TRP 84 HH2 0.24 0.01 0.05 -0.04 7.19 7.44 2wviA1 THR 85 H 0.19 0.47 -0.25 -0.55 8.28 8.14 2wviA1 THR 85 HA -0.23 0.00 0.40 -0.75 4.39 3.81 2wviA1 THR 85 HB -0.05 0.11 0.21 -0.04 4.32 4.55 2wviA1 THR 85 HG23 -0.21 -0.02 -0.05 -0.04 1.22 0.89 2wviA1 GLU 86 H -0.03 0.54 -0.02 -0.55 8.60 8.54 2wviA1 GLU 86 HA -0.04 0.14 0.30 -0.75 4.29 3.94 2wviA1 GLU 86 HB2 -0.03 -0.01 0.06 -0.04 2.09 2.08 2wviA1 GLU 86 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.94 2wviA1 GLU 86 HG2 -0.00 0.22 -0.02 -0.04 2.34 2.50 2wviA1 GLU 86 HG3 -0.01 -0.02 -0.25 -0.04 2.34 2.02 2wviA1 GLN 87 H -0.11 0.21 -0.80 -0.55 8.47 7.23 2wviA1 GLN 87 HA -0.06 0.08 0.69 -0.75 4.36 4.32 2wviA1 GLN 87 HB2 -0.02 0.14 0.07 -0.04 2.15 2.30 2wviA1 GLN 87 HB3 -0.12 0.07 0.10 -0.04 2.02 2.03 2wviA1 GLN 87 HG2 -0.06 -0.01 0.03 -0.04 2.40 2.31 2wviA1 GLN 87 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.34 2wviA1 GLN 87 HE21 0.07 -0.05 -0.02 -0.04 6.97 6.93 2wviA1 GLN 87 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 2wviA1 ASN 88 H -0.31 0.29 -0.05 -0.55 8.53 7.92 2wviA1 ASN 88 HA -0.30 0.13 0.88 -0.75 4.76 4.71 2wviA1 ASN 88 HB2 -0.93 0.09 0.16 -0.04 2.88 2.16 2wviA1 ASN 88 HB3 -0.66 -0.08 0.08 -0.04 2.79 2.09 2wviA1 ASN 88 HD21 -0.50 -0.10 -0.02 -0.04 7.03 6.37 2wviA1 ASN 88 HD22 -0.97 0.56 0.13 -0.04 7.74 7.42 2wviA1 TYR 89 H -0.02 0.75 0.14 -0.55 8.29 8.61 2wviA1 TYR 89 HA -0.13 0.18 0.91 -0.75 4.56 4.77 2wviA1 TYR 89 HB2 -0.14 0.06 0.26 -0.04 3.06 3.20 2wviA1 TYR 89 HB3 -0.10 -0.13 0.24 -0.04 2.98 2.96 2wviA1 TYR 89 HD2 -0.24 0.04 0.09 -0.04 7.15 7.01 2wviA1 TYR 89 HE2 -0.18 -0.03 0.01 -0.04 6.85 6.60 2wviA1 PRO 90 HA -0.02 0.18 0.36 -0.51 4.44 4.44 2wviA1 PRO 90 HB2 -0.03 -0.03 -0.04 -0.04 2.28 2.14 2wviA1 PRO 90 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 2wviA1 PRO 90 HG2 -0.06 -0.00 -0.03 -0.04 2.03 1.90 2wviA1 PRO 90 HG3 -0.06 0.15 -0.11 -0.04 2.03 1.97 2wviA1 PRO 90 HD2 -0.08 0.05 -0.02 -0.04 3.68 3.60 2wviA1 PRO 90 HD3 -0.12 0.19 -0.68 -0.04 3.65 2.99 2wviA1 GLN 91 H 0.02 -0.04 -0.71 -0.55 8.47 7.20 2wviA1 GLN 91 HA -0.01 0.09 -0.14 -0.75 4.36 3.55 2wviA1 GLN 91 HB2 -0.01 0.22 0.27 -0.04 2.15 2.59 2wviA1 GLN 91 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.00 2wviA1 GLN 91 HG2 -0.01 -0.05 0.08 -0.04 2.40 2.38 2wviA1 GLN 91 HG3 -0.01 0.03 0.08 -0.04 2.39 2.45 2wviA1 GLN 91 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 2wviA1 GLN 91 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 2wviA1 SER 96 HA -0.80 0.04 0.30 -0.75 4.49 3.28 2wviA1 SER 96 HB2 -0.32 0.07 0.06 -0.04 3.95 3.71 2wviA1 SER 96 HB3 -0.03 0.02 0.16 -0.04 3.93 4.03 2wviA1 ASN 97 H -0.15 0.30 0.16 -0.55 8.53 8.30 2wviA1 ASN 97 HA -0.11 -0.01 0.34 -0.75 4.76 4.22 2wviA1 ASN 97 HB2 -0.13 0.02 -0.10 -0.04 2.88 2.63 2wviA1 ASN 97 HB3 -0.19 0.29 0.18 -0.04 2.79 3.03 2wviA1 ASN 97 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.93 2wviA1 ASN 97 HD22 -0.09 0.07 -0.01 -0.04 7.74 7.67 2wviA1 MET 98 H -0.18 0.14 -0.76 -0.55 8.47 7.12 2wviA1 MET 98 HA -0.16 0.08 0.25 -0.75 4.52 3.93 2wviA1 MET 98 HB2 -0.13 0.13 -0.06 -0.04 2.15 2.04 2wviA1 MET 98 HB3 -0.11 -0.00 -0.00 -0.04 2.03 1.88 2wviA1 MET 98 HG2 -0.08 0.10 -0.10 -0.04 2.63 2.51 2wviA1 MET 98 HG3 -0.11 -0.03 -0.37 -0.04 2.56 2.01 2wviA1 MET 98 HE3 -0.07 0.08 -0.03 -0.04 2.10 2.04 2wviA1 SER 99 H -0.11 0.16 -0.12 -0.55 8.46 7.86 2wviA1 SER 99 HA -0.13 0.07 0.32 -0.75 4.49 4.00 2wviA1 SER 99 HB2 -0.10 0.04 0.05 -0.04 3.95 3.90 2wviA1 SER 99 HB3 -0.09 0.07 0.07 -0.04 3.93 3.95 2wviA1 THR 100 H -0.10 0.15 -0.38 -0.55 8.28 7.41 2wviA1 THR 100 HA -0.11 0.14 0.96 -0.75 4.39 4.64 2wviA1 THR 100 HB -0.06 0.02 0.06 -0.04 4.32 4.29 2wviA1 THR 100 HG23 -0.07 0.02 0.02 -0.04 1.22 1.15 2wviA1 LEU 101 H -0.13 0.63 0.04 -0.55 8.37 8.36 2wviA1 LEU 101 HA -0.01 0.05 0.64 -0.75 4.35 4.28 2wviA1 LEU 101 HB2 -0.19 0.13 0.16 -0.04 1.64 1.71 2wviA1 LEU 101 HB3 -0.16 -0.07 -0.06 -0.04 1.64 1.31 2wviA1 LEU 101 HG -0.27 0.08 -0.04 -0.04 1.64 1.36 2wviA1 LEU 101 HD13 -1.03 -0.01 -0.11 -0.04 0.93 -0.27 2wviA1 LEU 101 HD23 -0.10 -0.02 -0.01 -0.04 0.89 0.72 2wviA1 LEU 102 H -0.17 0.65 -0.05 -0.55 8.37 8.25 2wviA1 LEU 102 HA -0.29 -0.01 0.33 -0.75 4.35 3.63 2wviA1 LEU 102 HB2 -0.23 0.08 0.08 -0.04 1.64 1.54 2wviA1 LEU 102 HB3 -0.33 -0.01 -0.01 -0.04 1.64 1.26 2wviA1 LEU 102 HG -0.16 0.12 0.01 -0.04 1.64 1.56 2wviA1 LEU 102 HD13 -0.15 -0.02 -0.21 -0.04 0.93 0.51 2wviA1 LEU 102 HD23 -0.18 0.00 0.01 -0.04 0.89 0.68 2wviA1 GLU 103 H -0.22 0.40 -0.22 -0.55 8.60 8.01 2wviA1 GLU 103 HA -0.33 0.01 0.42 -0.75 4.29 3.63 2wviA1 GLU 103 HB2 -0.15 0.05 0.16 -0.04 2.09 2.12 2wviA1 GLU 103 HB3 -0.15 -0.02 0.03 -0.04 1.99 1.80 2wviA1 GLU 103 HG2 -0.20 -0.06 0.02 -0.04 2.34 2.07 2wviA1 GLU 103 HG3 -0.19 0.13 0.11 -0.04 2.34 2.36 2wviA1 ARG 104 H -0.20 0.46 -0.34 -0.55 8.46 7.83 2wviA1 ARG 104 HA -0.19 0.02 0.50 -0.75 4.34 3.92 2wviA1 ARG 104 HB2 -0.01 0.12 0.22 -0.04 1.90 2.18 2wviA1 ARG 104 HB3 0.10 -0.05 0.02 -0.04 1.80 1.83 2wviA1 ARG 104 HG2 -0.02 -0.07 0.03 -0.04 1.67 1.56 2wviA1 ARG 104 HG3 -0.01 0.30 0.12 -0.04 1.67 2.05 2wviA1 ARG 104 HD2 0.20 -0.02 0.01 -0.04 3.22 3.37 2wviA1 ARG 104 HD3 0.07 -0.03 0.00 -0.04 3.22 3.23 2wviA1 ALA 105 H -0.69 0.67 -0.06 -0.55 8.40 7.77 2wviA1 ALA 105 HA -2.91 -0.00 0.37 -0.75 4.34 1.04 2wviA1 ALA 105 HB3 -0.64 0.01 0.08 -0.04 1.41 0.82 2wviA1 VAL 106 H -0.58 0.56 -0.18 -0.55 8.24 7.50 2wviA1 VAL 106 HA -0.27 -0.00 0.27 -0.75 4.13 3.37 2wviA1 VAL 106 HB -0.63 0.19 0.11 -0.04 2.12 1.75 2wviA1 VAL 106 HG13 -0.46 -0.01 -0.17 -0.04 0.97 0.29 2wviA1 VAL 106 HG23 -1.36 -0.02 -0.06 -0.04 0.95 -0.53 2wviA1 GLU 107 H -0.29 0.46 -0.22 -0.55 8.60 8.00 2wviA1 GLU 107 HA -0.02 0.01 0.52 -0.75 4.29 4.05 2wviA1 GLU 107 HB2 -0.13 0.10 0.16 -0.04 2.09 2.18 2wviA1 GLU 107 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.91 2wviA1 GLU 107 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.22 2wviA1 GLU 107 HG3 -0.13 0.02 0.08 -0.04 2.34 2.26 2wviA1 ALA 108 H -0.30 0.59 -0.16 -0.55 8.40 7.98 2wviA1 ALA 108 HA 0.03 0.02 0.42 -0.75 4.34 4.06 2wviA1 ALA 108 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 2wviA1 LEU 109 H -0.08 0.27 -0.55 -0.55 8.37 7.46 2wviA1 LEU 109 HA 0.12 0.10 0.64 -0.75 4.35 4.45 2wviA1 LEU 109 HB2 0.09 0.18 0.06 -0.04 1.64 1.94 2wviA1 LEU 109 HB3 0.26 -0.11 0.12 -0.04 1.64 1.86 2wviA1 LEU 109 HG 0.10 -0.11 0.00 -0.04 1.64 1.59 2wviA1 LEU 109 HD13 0.15 -0.01 -0.27 -0.04 0.93 0.75 2wviA1 LEU 109 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.66 2wviA1 GLN 110 H 0.09 0.33 -0.40 -0.55 8.47 7.94 2wviA1 GLN 110 HA 0.27 -0.05 0.45 -0.75 4.36 4.27 2wviA1 GLN 110 HB2 0.10 0.06 0.25 -0.04 2.15 2.52 2wviA1 GLN 110 HB3 0.09 0.02 0.11 -0.04 2.02 2.21 2wviA1 GLN 110 HG2 0.14 -0.02 -0.14 -0.04 2.40 2.35 2wviA1 GLN 110 HG3 0.19 -0.05 0.04 -0.04 2.39 2.54 2wviA1 GLN 110 HE21 0.06 -0.02 -0.02 -0.04 6.97 6.96 2wviA1 GLN 110 HE22 0.10 -0.02 -0.04 -0.04 7.69 7.69 2wviA1 GLY 111 H 0.27 0.11 0.18 -0.55 8.43 8.44 2wviA1 GLY 111 HA2 0.19 0.00 0.34 -0.51 4.01 4.04 2wviA1 GLY 111 HA3 0.09 0.10 0.44 -0.51 4.01 4.13 2wviA1 GLU 112 H 0.15 0.47 -0.36 -0.55 8.60 8.31 2wviA1 GLU 112 HA -0.12 0.13 0.74 -0.75 4.29 4.29 2wviA1 GLU 112 HB2 0.07 0.18 0.15 -0.04 2.09 2.45 2wviA1 GLU 112 HB3 -0.09 -0.16 0.10 -0.04 1.99 1.80 2wviA1 GLU 112 HG2 -0.03 -0.02 -0.04 -0.04 2.34 2.22 2wviA1 GLU 112 HG3 0.05 0.20 -0.21 -0.04 2.34 2.34 2wviA1 LYS 113 H -0.40 0.46 0.19 -0.55 8.42 8.12 2wviA1 LYS 113 HA -1.99 0.07 0.32 -0.75 4.32 1.96 2wviA1 LYS 113 HB2 -0.34 0.04 0.19 -0.04 1.87 1.72 2wviA1 LYS 113 HB3 -0.34 -0.00 -0.02 -0.04 1.79 1.39 2wviA1 LYS 113 HG2 -0.24 0.00 0.05 -0.04 1.46 1.24 2wviA1 LYS 113 HG3 -0.57 0.03 0.09 -0.04 1.46 0.97 2wviA1 LYS 113 HD2 -0.36 0.04 0.06 -0.04 1.69 1.39 2wviA1 LYS 113 HD3 -0.18 0.00 0.09 -0.04 1.68 1.55 2wviA1 LYS 113 HE2 -0.07 -0.02 0.04 -0.04 2.99 2.90 2wviA1 LYS 113 HE3 -0.00 0.09 0.05 -0.04 2.99 3.09 2wviA1 ARG 114 H -0.33 0.12 -0.40 -0.55 8.46 7.30 2wviA1 ARG 114 HA -0.20 0.10 0.34 -0.75 4.34 3.84 2wviA1 ARG 114 HB2 -0.35 0.01 0.08 -0.04 1.90 1.60 2wviA1 ARG 114 HB3 -0.23 0.03 0.09 -0.04 1.80 1.64 2wviA1 ARG 114 HG2 -0.29 -0.03 -0.02 -0.04 1.67 1.29 2wviA1 ARG 114 HG3 -0.58 0.04 -0.09 -0.04 1.67 1.00 2wviA1 ARG 114 HD2 -0.59 -0.02 -0.01 -0.04 3.22 2.56 2wviA1 ARG 114 HD3 -0.26 0.02 0.02 -0.04 3.22 2.97 2wviA1 TYR 115 H -0.16 0.51 -0.35 -0.55 8.29 7.74 2wviA1 TYR 115 HA -0.04 0.13 0.80 -0.75 4.56 4.69 2wviA1 TYR 115 HB2 -0.54 0.26 0.09 -0.04 3.06 2.83 2wviA1 TYR 115 HB3 -0.45 -0.11 0.15 -0.04 2.98 2.53 2wviA1 TYR 115 HD2 -0.09 0.06 0.05 -0.04 7.15 7.13 2wviA1 TYR 115 HE2 0.04 0.03 0.01 -0.04 6.85 6.88 2wviA1 TYR 116 H 0.12 0.49 -0.10 -0.55 8.29 8.25 2wviA1 TYR 116 HA 0.10 0.01 0.35 -0.75 4.56 4.26 2wviA1 TYR 116 HB2 -0.06 0.22 0.18 -0.04 3.06 3.36 2wviA1 TYR 116 HB3 -0.06 0.20 0.19 -0.04 2.98 3.26 2wviA1 TYR 116 HD2 -0.17 -0.03 -0.12 -0.04 7.15 6.79 2wviA1 TYR 116 HE2 -0.08 0.11 -0.14 -0.04 6.85 6.70 2wviA1 SER 117 H 0.15 0.12 -0.58 -0.55 8.46 7.60 2wviA1 SER 117 HA 0.09 0.09 0.82 -0.75 4.49 4.74 2wviA1 SER 117 HB2 0.07 0.05 -0.03 -0.04 3.95 4.00 2wviA1 SER 117 HB3 0.07 0.01 0.11 -0.04 3.93 4.08 2wviA1 ASP 118 H 0.22 0.57 -0.14 -0.55 8.40 8.51 2wviA1 ASP 118 HA 0.15 0.24 0.72 -0.75 4.63 4.99 2wviA1 ASP 118 HB2 0.27 0.07 0.17 -0.04 2.71 3.18 2wviA1 ASP 118 HB3 0.25 -0.05 0.25 -0.04 2.70 3.11 2wviA1 PRO 119 HA 0.13 0.06 0.45 -0.51 4.44 4.57 2wviA1 PRO 119 HB2 0.09 0.05 -0.01 -0.04 2.28 2.37 2wviA1 PRO 119 HB3 0.10 0.04 0.10 -0.04 2.02 2.21 2wviA1 PRO 119 HG2 0.09 0.07 0.11 -0.04 2.03 2.25 2wviA1 PRO 119 HG3 0.10 0.09 0.11 -0.04 2.03 2.28 2wviA1 PRO 119 HD2 0.11 0.06 0.25 -0.04 3.68 4.05 2wviA1 PRO 119 HD3 0.11 0.37 0.35 -0.04 3.65 4.43 2wviA1 ARG 120 H 0.11 0.16 -0.17 -0.55 8.46 8.01 2wviA1 ARG 120 HA 0.06 0.11 0.49 -0.75 4.34 4.25 2wviA1 ARG 120 HB2 0.06 -0.02 -0.03 -0.04 1.90 1.87 2wviA1 ARG 120 HB3 0.05 0.05 -0.02 -0.04 1.80 1.84 2wviA1 ARG 120 HG2 0.06 0.06 -0.00 -0.04 1.67 1.75 2wviA1 ARG 120 HG3 0.08 -0.04 0.02 -0.04 1.67 1.69 2wviA1 ARG 120 HD2 0.06 0.03 -0.06 -0.04 3.22 3.20 2wviA1 ARG 120 HD3 0.07 0.04 -0.02 -0.04 3.22 3.27 2wviA1 PHE 121 H 0.23 0.18 -0.29 -0.55 8.34 7.91 2wviA1 PHE 121 HA -0.03 0.09 0.57 -0.75 4.62 4.50 2wviA1 PHE 121 HB2 -0.01 -0.09 0.12 -0.04 3.15 3.13 2wviA1 PHE 121 HB3 0.12 0.23 0.17 -0.04 3.06 3.54 2wviA1 PHE 121 HD2 0.03 -0.02 -0.08 -0.04 7.28 7.17 2wviA1 PHE 121 HE2 -0.01 0.02 -0.09 -0.04 7.38 7.26 2wviA1 PHE 121 HZ 0.39 0.03 -0.08 -0.04 7.32 7.62 2wviA1 LEU 122 H 0.21 0.46 -0.04 -0.55 8.37 8.45 2wviA1 LEU 122 HA 0.15 0.06 0.41 -0.75 4.35 4.22 2wviA1 LEU 122 HB2 0.14 0.02 0.03 -0.04 1.64 1.79 2wviA1 LEU 122 HB3 0.14 0.05 0.13 -0.04 1.64 1.92 2wviA1 LEU 122 HG 0.15 -0.01 -0.31 -0.04 1.64 1.43 2wviA1 LEU 122 HD13 0.24 -0.00 -0.04 -0.04 0.93 1.09 2wviA1 LEU 122 HD23 0.17 -0.01 -0.09 -0.04 0.89 0.93 2wviA1 ASN 123 H 0.08 0.65 -0.15 -0.55 8.53 8.56 2wviA1 ASN 123 HA 0.04 -0.02 0.38 -0.75 4.76 4.41 2wviA1 ASN 123 HB2 0.05 0.03 0.09 -0.04 2.88 3.01 2wviA1 ASN 123 HB3 0.02 0.10 0.09 -0.04 2.79 2.96 2wviA1 ASN 123 HD21 0.01 0.04 -0.03 -0.04 7.03 7.00 2wviA1 ASN 123 HD22 0.03 -0.04 0.04 -0.04 7.74 7.73 2wviA1 LEU 124 H -0.12 0.33 -0.45 -0.55 8.37 7.59 2wviA1 LEU 124 HA -0.21 0.03 0.46 -0.75 4.35 3.88 2wviA1 LEU 124 HB2 -0.66 0.16 0.09 -0.04 1.64 1.19 2wviA1 LEU 124 HB3 -0.60 -0.03 -0.02 -0.04 1.64 0.95 2wviA1 LEU 124 HG -0.16 0.22 0.12 -0.04 1.64 1.78 2wviA1 LEU 124 HD13 -0.30 -0.02 -0.07 -0.04 0.93 0.50 2wviA1 LEU 124 HD23 -0.15 -0.03 -0.05 -0.04 0.89 0.63 2wviA1 TRP 125 H -0.13 0.38 -0.16 -0.55 7.97 7.52 2wviA1 TRP 125 HA -0.22 0.02 0.44 -0.75 4.62 4.10 2wviA1 TRP 125 HB2 -0.19 0.14 0.11 -0.04 3.23 3.24 2wviA1 TRP 125 HB3 -0.22 -0.04 -0.06 -0.04 3.23 2.87 2wviA1 TRP 125 HD1 -0.81 0.19 -0.06 -0.04 7.22 6.50 2wviA1 TRP 125 HE1 -1.14 0.01 -0.07 -0.04 10.20 8.95 2wviA1 TRP 125 HE3 -0.23 -0.05 -0.02 -0.04 7.59 7.25 2wviA1 TRP 125 HZ2 -0.01 0.04 -0.07 -0.04 7.44 7.35 2wviA1 TRP 125 HZ3 -0.17 -0.01 -0.05 -0.04 7.13 6.85 2wviA1 TRP 125 HH2 -0.06 0.02 -0.07 -0.04 7.19 7.04 2wviA1 LEU 126 H 0.09 0.57 -0.07 -0.55 8.37 8.41 2wviA1 LEU 126 HA 0.09 0.04 0.56 -0.75 4.35 4.29 2wviA1 LEU 126 HB2 0.05 0.06 0.05 -0.04 1.64 1.76 2wviA1 LEU 126 HB3 0.08 -0.00 -0.03 -0.04 1.64 1.65 2wviA1 LEU 126 HG 0.14 0.19 -0.16 -0.04 1.64 1.77 2wviA1 LEU 126 HD13 0.10 -0.03 -0.15 -0.04 0.93 0.81 2wviA1 LEU 126 HD23 0.20 -0.01 -0.12 -0.04 0.89 0.92 2wviA1 LYS 127 H -0.04 0.57 -0.19 -0.55 8.42 8.20 2wviA1 LYS 127 HA -0.03 0.05 0.41 -0.75 4.32 4.00 2wviA1 LYS 127 HB2 -0.12 0.10 0.13 -0.04 1.87 1.95 2wviA1 LYS 127 HB3 -0.08 -0.05 -0.02 -0.04 1.79 1.60 2wviA1 LYS 127 HG2 -0.03 -0.04 -0.00 -0.04 1.46 1.35 2wviA1 LYS 127 HG3 -0.04 0.27 0.09 -0.04 1.46 1.74 2wviA1 LYS 127 HD2 -0.07 -0.04 -0.05 -0.04 1.69 1.49 2wviA1 LYS 127 HD3 -0.05 -0.00 -0.05 -0.04 1.68 1.54 2wviA1 LYS 127 HE2 -0.02 -0.02 -0.10 -0.04 2.99 2.81 2wviA1 LYS 127 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.79 2wviA1 LEU 128 H -0.15 0.52 -0.13 -0.55 8.37 8.06 2wviA1 LEU 128 HA -0.13 0.02 0.50 -0.75 4.35 3.98 2wviA1 LEU 128 HB2 -0.18 0.07 0.14 -0.04 1.64 1.63 2wviA1 LEU 128 HB3 -0.13 -0.05 -0.10 -0.04 1.64 1.32 2wviA1 LEU 128 HG -0.35 0.05 -0.02 -0.04 1.64 1.28 2wviA1 LEU 128 HD13 -0.80 -0.01 -0.17 -0.04 0.93 -0.09 2wviA1 LEU 128 HD23 -0.22 -0.02 -0.03 -0.04 0.89 0.57 2wviA1 GLY 129 H -0.05 0.65 -0.14 -0.55 8.43 8.33 2wviA1 GLY 129 HA2 -0.11 -0.08 0.44 -0.51 4.01 3.76 2wviA1 GLY 129 HA3 -0.10 0.06 0.31 -0.51 4.01 3.77 2wviA1 ARG 130 H -0.02 0.44 -0.31 -0.55 8.46 8.02 2wviA1 ARG 130 HA 0.01 0.04 0.52 -0.75 4.34 4.16 2wviA1 ARG 130 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 2wviA1 ARG 130 HB3 -0.02 0.18 0.11 -0.04 1.80 2.02 2wviA1 ARG 130 HG2 -0.01 0.02 -0.13 -0.04 1.67 1.50 2wviA1 ARG 130 HG3 0.00 -0.04 0.04 -0.04 1.67 1.62 2wviA1 ARG 130 HD2 0.00 -0.05 -0.02 -0.04 3.22 3.11 2wviA1 ARG 130 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.17 2wviA1 LEU 131 H -0.05 0.23 -0.30 -0.55 8.37 7.70 2wviA1 LEU 131 HA -0.04 0.10 0.63 -0.75 4.35 4.29 2wviA1 LEU 131 HB2 -0.08 0.03 0.12 -0.04 1.64 1.67 2wviA1 LEU 131 HB3 -0.06 -0.10 0.07 -0.04 1.64 1.51 2wviA1 LEU 131 HG -0.06 0.21 0.04 -0.04 1.64 1.79 2wviA1 LEU 131 HD13 -0.09 -0.05 -0.06 -0.04 0.93 0.69 2wviA1 LEU 131 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 2wviA1 CYS 132 H -0.05 0.38 -0.12 -0.55 8.50 8.16 2wviA1 CYS 132 HA -0.05 -0.05 0.37 -0.75 4.58 4.09 2wviA1 CYS 132 HB2 -0.07 0.15 0.01 -0.04 2.97 3.02 2wviA1 CYS 132 HB3 -0.06 0.09 0.07 -0.04 2.97 3.02 2wviA1 ASN 133 H -0.04 0.08 0.17 -0.55 8.53 8.20 2wviA1 ASN 133 HA -0.03 0.24 0.70 -0.75 4.76 4.92 2wviA1 ASN 133 HB2 -0.02 -0.00 0.15 -0.04 2.88 2.97 2wviA1 ASN 133 HB3 -0.03 0.07 0.11 -0.04 2.79 2.90 2wviA1 ASN 133 HD21 -0.03 -0.02 0.03 -0.04 7.03 6.97 2wviA1 ASN 133 HD22 -0.03 0.06 0.05 -0.04 7.74 7.78 2wviA1 GLU 134 H -0.04 0.01 -0.22 -0.55 8.60 7.80 2wviA1 GLU 134 HA -0.03 0.27 0.78 -0.75 4.29 4.55 2wviA1 GLU 134 HB2 -0.04 0.00 0.11 -0.04 2.09 2.12 2wviA1 GLU 134 HB3 -0.03 -0.11 0.17 -0.04 1.99 1.97 2wviA1 GLU 134 HG2 -0.03 0.03 -0.54 -0.04 2.34 1.76 2wviA1 GLU 134 HG3 -0.03 0.00 -0.05 -0.04 2.34 2.22 2wviA1 PRO 135 HA -0.12 0.01 0.40 -0.51 4.44 4.22 2wviA1 PRO 135 HB2 0.16 -0.03 -0.01 -0.04 2.28 2.36 2wviA1 PRO 135 HB3 -0.00 0.29 0.15 -0.04 2.02 2.41 2wviA1 PRO 135 HG2 -0.00 -0.07 0.02 -0.04 2.03 1.93 2wviA1 PRO 135 HG3 0.01 0.19 0.03 -0.04 2.03 2.22 2wviA1 PRO 135 HD2 -0.03 0.18 -0.24 -0.04 3.68 3.56 2wviA1 PRO 135 HD3 -0.03 0.54 -0.22 -0.04 3.65 3.91 2wviA1 LEU 136 H -0.02 0.19 -0.28 -0.55 8.37 7.72 2wviA1 LEU 136 HA 0.15 0.09 0.28 -0.75 4.35 4.13 2wviA1 LEU 136 HB2 -0.02 -0.02 0.04 -0.04 1.64 1.61 2wviA1 LEU 136 HB3 0.05 0.02 -0.03 -0.04 1.64 1.64 2wviA1 LEU 136 HG -0.17 0.03 -0.02 -0.04 1.64 1.43 2wviA1 LEU 136 HD13 -0.27 0.02 -0.03 -0.04 0.93 0.61 2wviA1 LEU 136 HD23 -0.79 0.00 -0.11 -0.04 0.89 -0.05 2wviA1 ASP 137 H -0.00 0.15 -0.16 -0.55 8.40 7.83 2wviA1 ASP 137 HA 0.04 0.08 0.56 -0.75 4.63 4.55 2wviA1 ASP 137 HB2 -0.02 0.10 0.11 -0.04 2.71 2.86 2wviA1 ASP 137 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.64 2wviA1 MET 138 H -0.10 0.27 -0.28 -0.55 8.47 7.82 2wviA1 MET 138 HA -0.13 0.02 0.42 -0.75 4.52 4.07 2wviA1 MET 138 HB2 -0.14 0.01 0.05 -0.04 2.15 2.03 2wviA1 MET 138 HB3 -0.38 0.14 0.17 -0.04 2.03 1.92 2wviA1 MET 138 HG2 -0.26 -0.04 -0.16 -0.04 2.63 2.12 2wviA1 MET 138 HG3 0.02 -0.02 -0.02 -0.04 2.56 2.50 2wviA1 MET 138 HE3 -0.75 0.03 -0.03 -0.04 2.10 1.31 2wviA1 TYR 139 H -0.34 0.71 0.02 -0.55 8.29 8.12 2wviA1 TYR 139 HA -0.53 -0.01 0.39 -0.75 4.56 3.66 2wviA1 TYR 139 HB2 -1.16 0.08 0.12 -0.04 3.06 2.05 2wviA1 TYR 139 HB3 -2.69 -0.03 -0.01 -0.04 2.98 0.21 2wviA1 TYR 139 HD2 -0.63 0.03 -0.05 -0.04 7.15 6.45 2wviA1 TYR 139 HE2 -0.18 -0.01 -0.08 -0.04 6.85 6.54 2wviA1 SER 140 H -0.14 0.54 -0.18 -0.55 8.46 8.13 2wviA1 SER 140 HA -0.04 0.01 0.43 -0.75 4.49 4.13 2wviA1 SER 140 HB2 0.08 0.15 0.20 -0.04 3.95 4.34 2wviA1 SER 140 HB3 0.08 0.00 -0.03 -0.04 3.93 3.94 2wviA1 TYR 141 H 0.02 0.53 -0.14 -0.55 8.29 8.15 2wviA1 TYR 141 HA -0.10 0.01 0.51 -0.75 4.56 4.23 2wviA1 TYR 141 HB2 -0.11 -0.02 0.11 -0.04 3.06 3.00 2wviA1 TYR 141 HB3 -0.22 0.21 0.24 -0.04 2.98 3.17 2wviA1 TYR 141 HD2 -0.30 0.03 -0.02 -0.04 7.15 6.81 2wviA1 TYR 141 HE2 -0.31 -0.01 -0.05 -0.04 6.85 6.44 2wviA1 LEU 142 H -0.24 0.63 0.03 -0.55 8.37 8.24 2wviA1 LEU 142 HA -0.81 -0.04 0.47 -0.75 4.35 3.22 2wviA1 LEU 142 HB2 -0.17 0.10 0.12 -0.04 1.64 1.65 2wviA1 LEU 142 HB3 -0.53 0.04 0.01 -0.04 1.64 1.12 2wviA1 LEU 142 HG -0.55 0.23 -0.00 -0.04 1.64 1.28 2wviA1 LEU 142 HD13 -0.44 -0.03 -0.10 -0.04 0.93 0.31 2wviA1 LEU 142 HD23 -1.96 -0.03 -0.03 -0.04 0.89 -1.17 2wviA1 HIS 143 H -0.15 0.65 -0.19 -0.55 8.41 8.17 2wviA1 HIS 143 HA -0.29 0.01 0.46 -0.75 4.63 4.06 2wviA1 HIS 143 HB2 -0.15 0.00 0.07 -0.04 3.26 3.15 2wviA1 HIS 143 HB3 -0.07 0.15 0.13 -0.04 3.20 3.37 2wviA1 HIS 143 HD2 0.14 0.02 -0.18 -0.04 6.97 6.91 2wviA1 HIS 143 HE1 0.33 0.00 -0.03 -0.04 7.75 8.01 2wviA1 ASN 144 H -0.12 0.45 -0.12 -0.55 8.53 8.19 2wviA1 ASN 144 HA -0.11 0.07 0.69 -0.75 4.76 4.66 2wviA1 ASN 144 HB2 -0.12 0.10 0.20 -0.04 2.88 3.02 2wviA1 ASN 144 HB3 -0.08 -0.05 -0.00 -0.04 2.79 2.61 2wviA1 ASN 144 HD21 0.07 -0.04 0.01 -0.04 7.03 7.03 2wviA1 ASN 144 HD22 0.00 0.00 0.09 -0.04 7.74 7.79 2wviA1 GLN 145 H -0.45 0.46 -0.12 -0.55 8.47 7.81 2wviA1 GLN 145 HA -0.18 0.09 0.69 -0.75 4.36 4.20 2wviA1 GLN 145 HB2 -0.66 0.02 0.11 -0.04 2.15 1.58 2wviA1 GLN 145 HB3 -0.34 -0.08 0.09 -0.04 2.02 1.64 2wviA1 GLN 145 HG2 -0.94 0.22 0.03 -0.04 2.40 1.66 2wviA1 GLN 145 HG3 -0.90 -0.09 -0.02 -0.04 2.39 1.35 2wviA1 GLN 145 HE21 -0.07 -0.02 -0.04 -0.04 6.97 6.80 2wviA1 GLN 145 HE22 -0.23 0.01 -0.17 -0.04 7.69 7.26 2wviA1 GLY 146 H -0.33 0.29 -0.57 -0.55 8.43 7.27 2wviA1 GLY 146 HA2 -0.28 0.05 0.27 -0.51 4.01 3.54 2wviA1 GLY 146 HA3 -0.09 0.03 0.48 -0.51 4.01 3.92 2wviA1 ILE 147 H -0.57 0.56 -0.06 -0.55 8.25 7.63 2wviA1 ILE 147 HA -0.50 0.08 0.79 -0.75 4.18 3.80 2wviA1 ILE 147 HB -0.75 -0.02 0.12 -0.04 1.89 1.21 2wviA1 ILE 147 HG12 -1.10 -0.03 -0.07 -0.04 1.49 0.24 2wviA1 ILE 147 HG13 -1.34 0.09 -0.22 -0.04 1.21 -0.30 2wviA1 ILE 147 HG23 -0.34 -0.02 -0.16 -0.04 0.93 0.37 2wviA1 ILE 147 HD13 -0.58 -0.01 -0.03 -0.04 0.88 0.22 2wviA1 GLY 148 H -0.14 0.68 0.33 -0.55 8.43 8.76 2wviA1 GLY 148 HA2 -0.07 -0.02 0.34 -0.51 4.01 3.74 2wviA1 GLY 148 HA3 -0.35 0.02 0.38 -0.51 4.01 3.55 2wviA1 VAL 149 H -0.34 0.29 -0.57 -0.55 8.24 7.08 2wviA1 VAL 149 HA -0.32 0.08 0.15 -0.75 4.13 3.28 2wviA1 VAL 149 HB 0.03 0.01 0.06 -0.04 2.12 2.18 2wviA1 VAL 149 HG13 -0.45 0.04 -0.14 -0.04 0.97 0.38 2wviA1 VAL 149 HG23 -0.09 0.06 -0.08 -0.04 0.95 0.79 2wviA1 SER 150 H 0.02 0.06 -0.45 -0.55 8.46 7.54 2wviA1 SER 150 HA 0.14 0.26 0.73 -0.75 4.49 4.87 2wviA1 SER 150 HB2 0.07 0.04 0.15 -0.04 3.95 4.16 2wviA1 SER 150 HB3 0.05 0.04 -0.04 -0.04 3.93 3.95 2wviA1 LEU 151 H 0.18 0.56 -0.18 -0.55 8.37 8.39 2wviA1 LEU 151 HA 0.15 0.25 0.99 -0.75 4.35 4.99 2wviA1 LEU 151 HB2 0.14 0.10 0.16 -0.04 1.64 2.01 2wviA1 LEU 151 HB3 0.15 -0.11 0.06 -0.04 1.64 1.71 2wviA1 LEU 151 HG 0.10 -0.08 -0.27 -0.04 1.64 1.34 2wviA1 LEU 151 HD13 0.11 -0.01 -0.29 -0.04 0.93 0.70 2wviA1 LEU 151 HD23 0.11 0.07 0.00 -0.04 0.89 1.02 2wviA1 ALA 152 H 0.17 0.74 -0.01 -0.55 8.40 8.75 2wviA1 ALA 152 HA 0.30 0.09 0.23 -0.75 4.34 4.20 2wviA1 ALA 152 HB3 0.14 0.02 -0.30 -0.04 1.41 1.23 2wviA1 GLN 153 H 0.17 0.18 -0.22 -0.55 8.47 8.05 2wviA1 GLN 153 HA 0.12 0.05 0.29 -0.75 4.36 4.06 2wviA1 GLN 153 HB2 0.11 0.02 0.05 -0.04 2.15 2.30 2wviA1 GLN 153 HB3 0.13 0.02 -0.03 -0.04 2.02 2.10 2wviA1 GLN 153 HG2 0.09 0.04 -0.05 -0.04 2.40 2.44 2wviA1 GLN 153 HG3 0.09 0.00 -0.12 -0.04 2.39 2.33 2wviA1 GLN 153 HE21 0.07 0.05 -0.06 -0.04 6.97 6.99 2wviA1 GLN 153 HE22 0.05 -0.02 -0.00 -0.04 7.69 7.68 2wviA1 PHE 154 H 0.27 0.25 -0.42 -0.55 8.34 7.89 2wviA1 PHE 154 HA 0.02 0.01 0.33 -0.75 4.62 4.23 2wviA1 PHE 154 HB2 -0.04 -0.11 0.10 -0.04 3.15 3.06 2wviA1 PHE 154 HB3 -0.14 0.32 0.15 -0.04 3.06 3.35 2wviA1 PHE 154 HD2 -0.64 -0.03 -0.13 -0.04 7.28 6.43 2wviA1 PHE 154 HE2 -0.19 -0.03 -0.09 -0.04 7.38 7.03 2wviA1 PHE 154 HZ -0.58 0.08 -0.03 -0.04 7.32 6.75 2wviA1 TYR 155 H 0.26 0.31 -0.17 -0.55 8.29 8.14 2wviA1 TYR 155 HA -0.06 0.04 0.34 -0.75 4.56 4.13 2wviA1 TYR 155 HB2 0.03 0.08 0.05 -0.04 3.06 3.19 2wviA1 TYR 155 HB3 -0.15 0.02 -0.11 -0.04 2.98 2.70 2wviA1 TYR 155 HD2 0.13 0.05 0.01 -0.04 7.15 7.29 2wviA1 TYR 155 HE2 0.26 0.05 -0.14 -0.04 6.85 6.98 2wviA1 ILE 156 H 0.08 0.48 -0.15 -0.55 8.25 8.11 2wviA1 ILE 156 HA -0.18 0.02 0.40 -0.75 4.18 3.68 2wviA1 ILE 156 HB 0.07 0.02 0.10 -0.04 1.89 2.05 2wviA1 ILE 156 HG12 0.32 -0.02 -0.04 -0.04 1.49 1.71 2wviA1 ILE 156 HG13 0.19 0.14 -0.05 -0.04 1.21 1.45 2wviA1 ILE 156 HG23 0.12 -0.00 -0.15 -0.04 0.93 0.86 2wviA1 ILE 156 HD13 0.14 -0.04 -0.29 -0.04 0.88 0.65 2wviA1 SER 157 H -0.08 0.64 -0.16 -0.55 8.46 8.31 2wviA1 SER 157 HA -0.07 0.01 0.29 -0.75 4.49 3.96 2wviA1 SER 157 HB2 -0.11 0.16 0.14 -0.04 3.95 4.10 2wviA1 SER 157 HB3 0.01 -0.02 -0.06 -0.04 3.93 3.82 2wviA1 TRP 158 H -0.54 0.59 -0.05 -0.55 7.97 7.42 2wviA1 TRP 158 HA -1.21 0.01 0.53 -0.75 4.62 3.19 2wviA1 TRP 158 HB2 -1.39 0.12 0.13 -0.04 3.23 2.06 2wviA1 TRP 158 HB3 -0.68 0.04 0.13 -0.04 3.23 2.68 2wviA1 TRP 158 HD1 -0.29 -0.07 0.06 -0.04 7.22 6.88 2wviA1 TRP 158 HE1 0.21 -0.01 -0.02 -0.04 10.20 10.33 2wviA1 TRP 158 HE3 -0.57 0.01 -0.11 -0.04 7.59 6.89 2wviA1 TRP 158 HZ2 -0.01 -0.02 -0.09 -0.04 7.44 7.29 2wviA1 TRP 158 HZ3 -0.10 0.03 -0.07 -0.04 7.13 6.95 2wviA1 TRP 158 HH2 -0.43 0.02 -0.06 -0.04 7.19 6.67 2wviA1 ALA 159 H -0.38 0.69 -0.15 -0.55 8.40 8.01 2wviA1 ALA 159 HA -0.36 -0.05 0.43 -0.75 4.34 3.61 2wviA1 ALA 159 HB3 -0.97 0.00 0.10 -0.04 1.41 0.50 2wviA1 GLU 160 H -0.18 0.66 -0.15 -0.55 8.60 8.39 2wviA1 GLU 160 HA 0.04 -0.04 0.45 -0.75 4.29 3.99 2wviA1 GLU 160 HB2 -0.03 0.14 0.11 -0.04 2.09 2.27 2wviA1 GLU 160 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 2wviA1 GLU 160 HG2 0.10 -0.06 0.02 -0.04 2.34 2.36 2wviA1 GLU 160 HG3 0.04 0.12 0.04 -0.04 2.34 2.50 2wviA1 GLU 161 H -0.08 0.44 -0.33 -0.55 8.60 8.07 2wviA1 GLU 161 HA -0.02 0.06 0.37 -0.75 4.29 3.95 2wviA1 GLU 161 HB2 -0.07 0.14 0.12 -0.04 2.09 2.23 2wviA1 GLU 161 HB3 -0.10 -0.08 -0.01 -0.04 1.99 1.76 2wviA1 GLU 161 HG2 -0.00 0.22 0.05 -0.04 2.34 2.56 2wviA1 GLU 161 HG3 0.20 -0.09 -0.05 -0.04 2.34 2.35 2wviA1 TYR 162 H 0.00 0.38 -0.12 -0.55 8.29 7.99 2wviA1 TYR 162 HA -0.03 0.06 0.58 -0.75 4.56 4.42 2wviA1 TYR 162 HB2 -0.19 0.11 0.11 -0.04 3.06 3.04 2wviA1 TYR 162 HB3 -0.09 0.06 -0.01 -0.04 2.98 2.89 2wviA1 TYR 162 HD2 -0.21 0.05 -0.02 -0.04 7.15 6.93 2wviA1 TYR 162 HE2 0.05 0.01 -0.04 -0.04 6.85 6.83 2wviA1 GLU 163 H 0.11 0.68 -0.04 -0.55 8.60 8.79 2wviA1 GLU 163 HA 0.44 -0.05 0.41 -0.75 4.29 4.33 2wviA1 GLU 163 HB2 0.28 0.00 0.06 -0.04 2.09 2.39 2wviA1 GLU 163 HB3 0.22 0.12 0.08 -0.04 1.99 2.37 2wviA1 GLU 163 HG2 0.44 0.02 -0.16 -0.04 2.34 2.60 2wviA1 GLU 163 HG3 0.70 -0.06 0.00 -0.04 2.34 2.94 2wviA1 ALA 164 H 0.09 0.62 -0.21 -0.55 8.40 8.34 2wviA1 ALA 164 HA 0.10 0.01 0.44 -0.75 4.34 4.14 2wviA1 ALA 164 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 2wviA1 ARG 165 H 0.02 0.26 -0.49 -0.55 8.46 7.69 2wviA1 ARG 165 HA -0.02 0.14 0.68 -0.75 4.34 4.38 2wviA1 ARG 165 HB2 -0.02 -0.02 0.14 -0.04 1.90 1.95 2wviA1 ARG 165 HB3 -0.03 -0.05 0.17 -0.04 1.80 1.85 2wviA1 ARG 165 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.58 2wviA1 ARG 165 HG3 -0.04 0.09 -0.04 -0.04 1.67 1.63 2wviA1 ARG 165 HD2 -0.20 0.03 -0.06 -0.04 3.22 2.95 2wviA1 ARG 165 HD3 -0.09 -0.07 0.02 -0.04 3.22 3.03 2wviA1 GLU 166 H -0.05 0.45 -0.60 -0.55 8.60 7.86 2wviA1 GLU 166 HA -0.84 0.07 0.30 -0.75 4.29 3.06 2wviA1 GLU 166 HB2 -0.19 0.14 0.01 -0.04 2.09 2.02 2wviA1 GLU 166 HB3 -0.43 -0.10 0.23 -0.04 1.99 1.64 2wviA1 GLU 166 HG2 0.03 0.02 0.03 -0.04 2.34 2.38 2wviA1 GLU 166 HG3 -0.03 0.07 -0.23 -0.04 2.34 2.11 2wviA1 ASN 167 H -0.10 0.55 -0.32 -0.55 8.53 8.12 2wviA1 ASN 167 HA -0.17 0.16 0.92 -0.75 4.76 4.92 2wviA1 ASN 167 HB2 0.07 0.15 0.05 -0.04 2.88 3.11 2wviA1 ASN 167 HB3 0.16 -0.07 0.19 -0.04 2.79 3.03 2wviA1 ASN 167 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 2wviA1 ASN 167 HD22 0.09 0.08 0.02 -0.04 7.74 7.89 2wviA1 PHE 168 H -0.27 0.42 -0.11 -0.55 8.34 7.83 2wviA1 PHE 168 HA 0.30 0.08 0.27 -0.75 4.62 4.51 2wviA1 PHE 168 HB2 0.08 0.03 0.07 -0.04 3.15 3.29 2wviA1 PHE 168 HB3 0.17 0.01 0.04 -0.04 3.06 3.23 2wviA1 PHE 168 HD2 0.18 -0.04 -0.04 -0.04 7.28 7.34 2wviA1 PHE 168 HE2 0.08 0.09 0.05 -0.04 7.38 7.55 2wviA1 PHE 168 HZ 0.04 0.05 0.03 -0.04 7.32 7.39 2wviA1 ARG 169 H 0.10 0.13 -0.15 -0.55 8.46 7.99 2wviA1 ARG 169 HA 0.12 0.12 0.39 -0.75 4.34 4.22 2wviA1 ARG 169 HB2 -0.01 0.04 0.03 -0.04 1.90 1.92 2wviA1 ARG 169 HB3 0.03 0.05 0.06 -0.04 1.80 1.90 2wviA1 ARG 169 HG2 0.13 -0.13 -0.00 -0.04 1.67 1.63 2wviA1 ARG 169 HG3 0.04 0.06 0.05 -0.04 1.67 1.77 2wviA1 ARG 169 HD2 0.07 0.01 -0.03 -0.04 3.22 3.23 2wviA1 ARG 169 HD3 0.05 0.04 -0.00 -0.04 3.22 3.28 2wviA1 LYS 170 H -0.11 0.11 -0.26 -0.55 8.42 7.61 2wviA1 LYS 170 HA -0.31 0.09 0.56 -0.75 4.32 3.91 2wviA1 LYS 170 HB2 -0.54 0.10 0.07 -0.04 1.87 1.46 2wviA1 LYS 170 HB3 -1.14 0.02 -0.01 -0.04 1.79 0.62 2wviA1 LYS 170 HG2 -0.32 0.02 -0.01 -0.04 1.46 1.11 2wviA1 LYS 170 HG3 -0.21 -0.07 -0.02 -0.04 1.46 1.12 2wviA1 LYS 170 HD2 -0.20 0.02 0.00 -0.04 1.69 1.48 2wviA1 LYS 170 HD3 -0.54 0.01 -0.01 -0.04 1.68 1.10 2wviA1 LYS 170 HE2 -0.13 0.00 -0.02 -0.04 2.99 2.79 2wviA1 LYS 170 HE3 -0.08 -0.00 -0.02 -0.04 2.99 2.85 2wviA1 ALA 171 H -0.07 0.44 -0.19 -0.55 8.40 8.03 2wviA1 ALA 171 HA -0.35 0.02 0.41 -0.75 4.34 3.66 2wviA1 ALA 171 HB3 -0.16 0.03 0.04 -0.04 1.41 1.27 2wviA1 ASP 172 H 0.09 0.52 -0.21 -0.55 8.40 8.24 2wviA1 ASP 172 HA 0.26 0.02 0.37 -0.75 4.63 4.53 2wviA1 ASP 172 HB2 0.46 0.09 0.11 -0.04 2.71 3.33 2wviA1 ASP 172 HB3 0.15 0.08 0.10 -0.04 2.70 2.99 2wviA1 ALA 173 H -0.09 0.49 -0.16 -0.55 8.40 8.09 2wviA1 ALA 173 HA -0.09 0.00 0.49 -0.75 4.34 3.99 2wviA1 ALA 173 HB3 -0.18 0.04 0.09 -0.04 1.41 1.32 2wviA1 ILE 174 H -0.37 0.47 -0.31 -0.55 8.25 7.49 2wviA1 ILE 174 HA -0.39 0.04 0.53 -0.75 4.18 3.61 2wviA1 ILE 174 HB -0.64 0.12 0.18 -0.04 1.89 1.51 2wviA1 ILE 174 HG12 -1.79 -0.03 -0.03 -0.04 1.49 -0.41 2wviA1 ILE 174 HG13 -0.86 0.04 -0.02 -0.04 1.21 0.33 2wviA1 ILE 174 HG23 -0.45 -0.03 -0.10 -0.04 0.93 0.31 2wviA1 ILE 174 HD13 -1.23 -0.03 -0.21 -0.04 0.88 -0.64 2wviA1 PHE 175 H -0.27 0.58 -0.00 -0.55 8.34 8.09 2wviA1 PHE 175 HA -0.19 -0.01 0.45 -0.75 4.62 4.12 2wviA1 PHE 175 HB2 -0.40 0.17 0.22 -0.04 3.15 3.10 2wviA1 PHE 175 HB3 -0.87 -0.05 -0.03 -0.04 3.06 2.07 2wviA1 PHE 175 HD2 -0.28 -0.00 -0.07 -0.04 7.28 6.89 2wviA1 PHE 175 HE2 -0.40 -0.04 -0.10 -0.04 7.38 6.80 2wviA1 PHE 175 HZ -0.03 0.01 -0.12 -0.04 7.32 7.14 2wviA1 GLN 176 H -0.13 0.61 -0.15 -0.55 8.47 8.26 2wviA1 GLN 176 HA -0.15 -0.02 0.31 -0.75 4.36 3.74 2wviA1 GLN 176 HB2 -0.07 0.07 0.13 -0.04 2.15 2.24 2wviA1 GLN 176 HB3 -0.05 -0.03 0.06 -0.04 2.02 1.95 2wviA1 GLN 176 HG2 -0.13 -0.08 -0.01 -0.04 2.40 2.14 2wviA1 GLN 176 HG3 -0.04 0.41 0.09 -0.04 2.39 2.80 2wviA1 GLN 176 HE21 0.12 -0.01 -0.03 -0.04 6.97 7.00 2wviA1 GLN 176 HE22 0.32 -0.01 -0.03 -0.04 7.69 7.92 2wviA1 GLU 177 H -0.14 0.51 -0.24 -0.55 8.60 8.18 2wviA1 GLU 177 HA -0.08 0.02 0.48 -0.75 4.29 3.96 2wviA1 GLU 177 HB2 -0.05 0.00 0.11 -0.04 2.09 2.11 2wviA1 GLU 177 HB3 -0.07 0.10 0.18 -0.04 1.99 2.17 2wviA1 GLU 177 HG2 0.21 -0.01 -0.03 -0.04 2.34 2.47 2wviA1 GLU 177 HG3 0.13 0.01 -0.28 -0.04 2.34 2.17 2wviA1 GLY 178 H -0.38 0.52 -0.16 -0.55 8.43 7.87 2wviA1 GLY 178 HA2 -1.42 0.06 0.38 -0.51 4.01 2.52 2wviA1 GLY 178 HA3 -0.94 0.02 0.29 -0.51 4.01 2.87 2wviA1 ILE 179 H -0.18 0.64 -0.12 -0.55 8.25 8.03 2wviA1 ILE 179 HA -0.06 -0.02 0.48 -0.75 4.18 3.82 2wviA1 ILE 179 HB -0.09 0.09 0.12 -0.04 1.89 1.96 2wviA1 ILE 179 HG12 -0.00 -0.07 -0.06 -0.04 1.49 1.32 2wviA1 ILE 179 HG13 -0.04 0.05 -0.04 -0.04 1.21 1.14 2wviA1 ILE 179 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2wviA1 ILE 179 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.62 2wviA1 GLN 180 H -0.10 0.58 -0.12 -0.55 8.47 8.28 2wviA1 GLN 180 HA -0.03 -0.01 0.34 -0.75 4.36 3.91 2wviA1 GLN 180 HB2 -0.04 0.08 0.16 -0.04 2.15 2.31 2wviA1 GLN 180 HB3 -0.04 0.08 0.13 -0.04 2.02 2.15 2wviA1 GLN 180 HG2 -0.01 0.00 0.06 -0.04 2.40 2.41 2wviA1 GLN 180 HG3 -0.01 -0.05 0.05 -0.04 2.39 2.33 2wviA1 GLN 180 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2wviA1 GLN 180 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.62 2wviA1 GLN 181 H -0.11 0.45 -0.28 -0.55 8.47 7.98 2wviA1 GLN 181 HA -0.00 0.06 0.61 -0.75 4.36 4.27 2wviA1 GLN 181 HB2 -0.13 0.04 0.12 -0.04 2.15 2.14 2wviA1 GLN 181 HB3 0.03 -0.04 0.08 -0.04 2.02 2.05 2wviA1 GLN 181 HG2 -0.00 0.13 0.05 -0.04 2.40 2.53 2wviA1 GLN 181 HG3 0.12 -0.03 0.01 -0.04 2.39 2.45 2wviA1 GLN 181 HE21 0.03 -0.04 -0.04 -0.04 6.97 6.88 2wviA1 GLN 181 HE22 0.03 -0.01 -0.08 -0.04 7.69 7.58 2wviA1 LYS 182 H -0.05 0.37 -0.57 -0.55 8.42 7.61 2wviA1 LYS 182 HA -0.01 0.00 0.34 -0.75 4.32 3.90 2wviA1 LYS 182 HB2 0.01 0.11 -0.04 -0.04 1.87 1.91 2wviA1 LYS 182 HB3 0.01 -0.15 0.19 -0.04 1.79 1.80 2wviA1 LYS 182 HG2 -0.00 -0.02 0.07 -0.04 1.46 1.47 2wviA1 LYS 182 HG3 -0.01 0.16 -0.15 -0.04 1.46 1.42 2wviA1 LYS 182 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 2wviA1 LYS 182 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 2wviA1 LYS 182 HE2 0.01 -0.04 0.04 -0.04 2.99 2.96 2wviA1 LYS 182 HE3 0.01 -0.03 0.03 -0.04 2.99 2.95 2wviA1 ALA 183 H -0.05 0.43 -0.15 -0.55 8.40 8.09 2wviA1 ALA 183 HA 0.09 0.18 0.25 -0.75 4.34 4.11 2wviA1 ALA 183 HB3 0.15 -0.03 -0.40 -0.04 1.41 1.09 2wviA1 GLU 184 H 0.11 0.67 0.33 -0.55 8.60 9.16 2wviA1 GLU 184 HA 0.07 -0.04 0.54 -0.75 4.29 4.11 2wviA1 GLU 184 HB2 0.08 0.06 0.10 -0.04 2.09 2.28 2wviA1 GLU 184 HB3 0.06 -0.06 0.02 -0.04 1.99 1.98 2wviA1 GLU 184 HG2 0.06 0.19 0.11 -0.04 2.34 2.66 2wviA1 GLU 184 HG3 0.05 -0.02 0.08 -0.04 2.34 2.41 2wviA1 PRO 185 HA 0.06 0.05 0.55 -0.51 4.44 4.59 2wviA1 PRO 185 HB2 0.06 -0.15 0.08 -0.04 2.28 2.23 2wviA1 PRO 185 HB3 0.05 0.12 0.17 -0.04 2.02 2.32 2wviA1 PRO 185 HG2 0.07 -0.01 0.14 -0.04 2.03 2.19 2wviA1 PRO 185 HG3 0.06 0.11 0.15 -0.04 2.03 2.31 2wviA1 PRO 185 HD2 0.09 0.07 0.54 -0.04 3.68 4.34 2wviA1 PRO 185 HD3 0.08 0.15 0.23 -0.04 3.65 4.06 2wviA1 LEU 186 H 0.05 0.21 0.19 -0.55 8.37 8.27 2wviA1 LEU 186 HA 0.05 0.28 0.35 -0.75 4.35 4.28 2wviA1 LEU 186 HB2 0.03 0.20 0.06 -0.04 1.64 1.89 2wviA1 LEU 186 HB3 0.03 -0.07 0.13 -0.04 1.64 1.69 2wviA1 LEU 186 HG 0.03 -0.09 -0.14 -0.04 1.64 1.40 2wviA1 LEU 186 HD13 0.01 -0.01 0.06 -0.04 0.93 0.96 2wviA1 LEU 186 HD23 0.02 0.03 0.02 -0.04 0.89 0.91 2wviA1 GLU 187 H 0.04 0.08 -0.13 -0.55 8.60 8.04 2wviA1 GLU 187 HA 0.03 0.12 0.44 -0.75 4.29 4.13 2wviA1 GLU 187 HB2 0.03 -0.01 0.06 -0.04 2.09 2.13 2wviA1 GLU 187 HB3 0.03 0.05 0.04 -0.04 1.99 2.07 2wviA1 GLU 187 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 2wviA1 GLU 187 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 2wviA1 ARG 188 H 0.06 0.09 -0.27 -0.55 8.46 7.78 2wviA1 ARG 188 HA 0.06 0.07 0.49 -0.75 4.34 4.20 2wviA1 ARG 188 HB2 0.06 -0.02 0.07 -0.04 1.90 1.98 2wviA1 ARG 188 HB3 0.08 0.13 0.06 -0.04 1.80 2.03 2wviA1 ARG 188 HG2 0.10 -0.00 -0.23 -0.04 1.67 1.50 2wviA1 ARG 188 HG3 0.07 0.01 0.01 -0.04 1.67 1.72 2wviA1 ARG 188 HD2 0.07 0.02 -0.01 -0.04 3.22 3.26 2wviA1 ARG 188 HD3 0.08 -0.02 -0.03 -0.04 3.22 3.21 2wviA1 LEU 189 H 0.09 0.42 -0.19 -0.55 8.37 8.14 2wviA1 LEU 189 HA 0.19 -0.00 0.35 -0.75 4.35 4.13 2wviA1 LEU 189 HB2 0.12 0.00 0.03 -0.04 1.64 1.74 2wviA1 LEU 189 HB3 0.08 0.16 0.10 -0.04 1.64 1.94 2wviA1 LEU 189 HG 0.10 0.01 -0.14 -0.04 1.64 1.56 2wviA1 LEU 189 HD13 0.27 -0.00 -0.01 -0.04 0.93 1.15 2wviA1 LEU 189 HD23 -0.02 -0.03 -0.23 -0.04 0.89 0.58 2wviA1 GLN 190 H 0.06 0.59 -0.11 -0.55 8.47 8.47 2wviA1 GLN 190 HA 0.07 0.03 0.39 -0.75 4.36 4.10 2wviA1 GLN 190 HB2 0.03 0.03 0.17 -0.04 2.15 2.35 2wviA1 GLN 190 HB3 0.03 -0.03 0.03 -0.04 2.02 2.01 2wviA1 GLN 190 HG2 0.05 -0.02 0.01 -0.04 2.40 2.40 2wviA1 GLN 190 HG3 0.04 0.12 0.05 -0.04 2.39 2.55 2wviA1 GLN 190 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 2wviA1 GLN 190 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 2wviA1 SER 191 H 0.04 0.59 -0.11 -0.55 8.46 8.42 2wviA1 SER 191 HA -0.01 0.01 0.34 -0.75 4.49 4.08 2wviA1 SER 191 HB2 0.02 0.07 0.15 -0.04 3.95 4.15 2wviA1 SER 191 HB3 0.04 0.06 0.15 -0.04 3.93 4.13 2wviA1 GLN 192 H 0.06 0.60 -0.19 -0.55 8.47 8.39 2wviA1 GLN 192 HA 0.04 0.01 0.46 -0.75 4.36 4.12 2wviA1 GLN 192 HB2 0.21 0.11 0.12 -0.04 2.15 2.55 2wviA1 GLN 192 HB3 0.25 -0.04 0.01 -0.04 2.02 2.20 2wviA1 GLN 192 HG2 0.10 0.09 0.05 -0.04 2.40 2.60 2wviA1 GLN 192 HG3 0.14 -0.06 -0.05 -0.04 2.39 2.39 2wviA1 GLN 192 HE21 0.06 0.01 -0.04 -0.04 6.97 6.96 2wviA1 GLN 192 HE22 0.06 -0.01 -0.04 -0.04 7.69 7.66 2wviA1 HIS 193 H -0.10 0.60 -0.15 -0.55 8.41 8.21 2wviA1 HIS 193 HA -1.51 -0.01 0.46 -0.75 4.63 2.82 2wviA1 HIS 193 HB2 -0.41 0.08 0.12 -0.04 3.26 3.02 2wviA1 HIS 193 HB3 -0.21 0.12 0.17 -0.04 3.20 3.24 2wviA1 HIS 193 HD2 -0.44 -0.04 0.07 -0.04 6.97 6.52 2wviA1 HIS 193 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 2wviA1 ARG 194 H -0.12 0.61 -0.11 -0.55 8.46 8.29 2wviA1 ARG 194 HA -0.28 0.00 0.40 -0.75 4.34 3.71 2wviA1 ARG 194 HB2 -0.08 0.13 0.15 -0.04 1.90 2.07 2wviA1 ARG 194 HB3 -0.10 -0.05 0.03 -0.04 1.80 1.63 2wviA1 ARG 194 HG2 -0.14 -0.05 0.02 -0.04 1.67 1.46 2wviA1 ARG 194 HG3 -0.08 0.19 0.06 -0.04 1.67 1.80 2wviA1 ARG 194 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.09 2wviA1 ARG 194 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 2wviA1 GLN 195 H -0.07 0.52 -0.15 -0.55 8.47 8.22 2wviA1 GLN 195 HA -0.06 0.01 0.46 -0.75 4.36 4.01 2wviA1 GLN 195 HB2 0.01 0.08 0.18 -0.04 2.15 2.38 2wviA1 GLN 195 HB3 0.01 -0.04 0.00 -0.04 2.02 1.95 2wviA1 GLN 195 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 2wviA1 GLN 195 HG3 -0.02 0.11 0.07 -0.04 2.39 2.51 2wviA1 GLN 195 HE21 0.02 -0.04 -0.08 -0.04 6.97 6.83 2wviA1 GLN 195 HE22 0.00 0.02 -0.08 -0.04 7.69 7.60 2wviA1 PHE 196 H 0.01 0.68 -0.13 -0.55 8.34 8.34 2wviA1 PHE 196 HA -0.04 -0.01 0.46 -0.75 4.62 4.28 2wviA1 PHE 196 HB2 0.11 -0.02 0.07 -0.04 3.15 3.27 2wviA1 PHE 196 HB3 -0.34 0.16 0.22 -0.04 3.06 3.06 2wviA1 PHE 196 HD2 0.03 0.06 -0.01 -0.04 7.28 7.32 2wviA1 PHE 196 HE2 0.21 -0.03 -0.04 -0.04 7.38 7.48 2wviA1 PHE 196 HZ 0.20 0.11 0.06 -0.04 7.32 7.65 2wviA1 GLN 197 H -0.23 0.63 -0.06 -0.55 8.47 8.26 2wviA1 GLN 197 HA -0.68 -0.02 0.44 -0.75 4.36 3.35 2wviA1 GLN 197 HB2 -0.28 0.12 0.16 -0.04 2.15 2.10 2wviA1 GLN 197 HB3 -0.26 -0.05 -0.01 -0.04 2.02 1.66 2wviA1 GLN 197 HG2 -0.19 -0.07 0.03 -0.04 2.40 2.13 2wviA1 GLN 197 HG3 -0.32 0.16 0.09 -0.04 2.39 2.28 2wviA1 GLN 197 HE21 -0.53 -0.03 -0.10 -0.04 6.97 6.26 2wviA1 GLN 197 HE22 -1.06 0.10 -0.42 -0.04 7.69 6.27 2wviA1 ALA 198 H -0.21 0.61 -0.17 -0.55 8.40 8.09 2wviA1 ALA 198 HA -0.16 -0.00 0.54 -0.75 4.34 3.96 2wviA1 ALA 198 HB3 -0.11 0.03 0.12 -0.04 1.41 1.41 2wviA1 ARG 199 H -0.17 0.68 -0.01 -0.55 8.46 8.40 2wviA1 ARG 199 HA -0.12 -0.01 0.47 -0.75 4.34 3.92 2wviA1 ARG 199 HB2 -0.17 0.14 0.20 -0.04 1.90 2.03 2wviA1 ARG 199 HB3 -0.12 -0.04 -0.00 -0.04 1.80 1.59 2wviA1 ARG 199 HG2 -0.05 -0.06 0.06 -0.04 1.67 1.59 2wviA1 ARG 199 HG3 -0.05 0.17 0.09 -0.04 1.67 1.84 2wviA1 ARG 199 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 2wviA1 ARG 199 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.16 2wviA1 VAL 200 H -0.50 0.49 -0.23 -0.55 8.24 7.46 2wviA1 VAL 200 HA -0.57 0.02 0.39 -0.75 4.13 3.21 2wviA1 VAL 200 HB -0.59 0.13 0.17 -0.04 2.12 1.78 2wviA1 VAL 200 HG13 -0.41 -0.02 -0.07 -0.04 0.97 0.42 2wviA1 VAL 200 HG23 -1.28 0.05 0.04 -0.04 0.95 -0.29 2wviA1 SER 201 H -0.27 0.60 -0.06 -0.55 8.46 8.18 2wviA1 SER 201 HA -0.14 -0.01 0.39 -0.75 4.49 3.99 2wviA1 SER 201 HB2 -0.15 0.11 0.24 -0.04 3.95 4.12 2wviA1 SER 201 HB3 -0.10 -0.06 0.05 -0.04 3.93 3.78 2wviA1 ARG 202 H -0.14 0.62 -0.14 -0.55 8.46 8.25 2wviA1 ARG 202 HA -0.07 0.01 0.47 -0.75 4.34 3.99 2wviA1 ARG 202 HB2 -0.09 0.13 0.16 -0.04 1.90 2.06 2wviA1 ARG 202 HB3 -0.06 -0.04 -0.01 -0.04 1.80 1.65 2wviA1 ARG 202 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.56 2wviA1 ARG 202 HG3 -0.08 0.10 0.07 -0.04 1.67 1.71 2wviA1 ARG 202 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2wviA1 ARG 202 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.08 2wviA1 GLN 203 H -0.12 0.63 -0.02 -0.55 8.47 8.41 2wviA1 GLN 203 HA -0.03 0.00 0.53 -0.75 4.36 4.10 2wviA1 GLN 203 HB2 -0.15 0.16 0.24 -0.04 2.15 2.36 2wviA1 GLN 203 HB3 -0.02 -0.05 -0.06 -0.04 2.02 1.85 2wviA1 GLN 203 HG2 -0.01 -0.06 0.08 -0.04 2.40 2.37 2wviA1 GLN 203 HG3 -0.08 0.13 0.10 -0.04 2.39 2.51 2wviA1 GLN 203 HE21 0.14 0.01 -0.02 -0.04 6.97 7.05 2wviA1 GLN 203 HE22 -0.04 -0.01 -0.06 -0.04 7.69 7.54 2wviA1 THR 204 H -0.09 0.62 -0.20 -0.55 8.28 8.06 2wviA1 THR 204 HA -0.01 0.01 0.61 -0.75 4.39 4.25 2wviA1 THR 204 HB -0.06 0.13 0.16 -0.04 4.32 4.52 2wviA1 THR 204 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 2wviA1 LEU 205 H -0.05 0.52 -0.04 -0.55 8.37 8.27 2wviA1 LEU 205 HA -0.02 0.02 0.42 -0.75 4.35 4.01 2wviA1 LEU 205 HB2 -0.04 0.11 0.21 -0.04 1.64 1.88 2wviA1 LEU 205 HB3 -0.02 -0.04 0.03 -0.04 1.64 1.56 2wviA1 LEU 205 HG -0.04 0.09 0.10 -0.04 1.64 1.75 2wviA1 LEU 205 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.83 2wviA1 LEU 205 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.83 2wviA1 LEU 206 H -0.02 0.49 -0.15 -0.55 8.37 8.14 2wviA1 LEU 206 HA -0.01 0.04 0.58 -0.75 4.35 4.20 2wviA1 LEU 206 HB2 -0.01 0.11 0.18 -0.04 1.64 1.87 2wviA1 LEU 206 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 2wviA1 LEU 206 HG -0.02 0.13 0.09 -0.04 1.64 1.79 2wviA1 LEU 206 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.86 2wviA1 LEU 206 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 2wviA1 ALA 207 H -0.00 0.61 -0.07 -0.55 8.40 8.39 2wviA1 ALA 207 HA 0.01 0.00 0.56 -0.75 4.34 4.16 2wviA1 ALA 207 HB3 0.02 0.03 0.16 -0.04 1.41 1.58 2wviA1 LEU 208 H -0.00 0.65 -0.13 -0.55 8.37 8.34 2wviA1 LEU 208 HA 0.00 -0.01 0.42 -0.75 4.35 4.01 2wviA1 LEU 208 HB2 -0.01 0.14 0.17 -0.04 1.64 1.90 2wviA1 LEU 208 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.56 2wviA1 LEU 208 HG -0.00 0.12 0.09 -0.04 1.64 1.81 2wviA1 LEU 208 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2wviA1 LEU 208 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 2wviA1 GLU 209 H -0.00 0.41 -0.29 -0.55 8.60 8.17 2wviA1 GLU 209 HA 0.00 0.02 0.56 -0.75 4.29 4.12 2wviA1 GLU 209 HB2 -0.01 0.19 0.27 -0.04 2.09 2.50 2wviA1 GLU 209 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 2wviA1 GLU 209 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.30 2wviA1 GLU 209 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.35 2wviA1 LYS 210 H 0.00 0.47 -0.08 -0.55 8.42 8.26 2wviA1 LYS 210 HA -0.00 0.01 0.53 -0.75 4.32 4.11 2wviA1 LYS 210 HB2 0.00 0.13 0.22 -0.04 1.87 2.18 2wviA1 LYS 210 HB3 -0.00 -0.05 0.06 -0.04 1.79 1.76 2wviA1 LYS 210 HG2 -0.00 -0.05 0.06 -0.04 1.46 1.43 2wviA1 LYS 210 HG3 -0.00 0.17 0.11 -0.04 1.46 1.69 2wviA1 LYS 210 HD2 0.00 0.00 0.02 -0.04 1.69 1.68 2wviA1 LYS 210 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 2wviA1 LYS 210 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 2wviA1 LYS 210 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 2wviA1 GLU 211 H 0.01 0.62 0.01 -0.55 8.60 8.69 2wviA1 GLU 211 HA 0.01 0.00 0.51 -0.75 4.29 4.06 2wviA1 GLU 211 HB2 0.01 0.09 0.15 -0.04 2.09 2.29 2wviA1 GLU 211 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.91 2wviA1 GLU 211 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2wviA1 GLU 211 HG3 0.01 0.17 0.09 -0.04 2.34 2.56 2wviA1 GLU 212 H 0.01 0.69 -0.11 -0.55 8.60 8.64 2wviA1 GLU 212 HA 0.02 -0.02 0.42 -0.75 4.29 3.95 2wviA1 GLU 212 HB2 0.01 0.07 0.18 -0.04 2.09 2.30 2wviA1 GLU 212 HB3 0.01 0.07 0.20 -0.04 1.99 2.23 2wviA1 GLU 212 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 2wviA1 GLU 212 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.23 2wviA1 GLU 213 H 0.01 0.63 -0.14 -0.55 8.60 8.56 2wviA1 GLU 213 HA 0.03 -0.01 0.41 -0.75 4.29 3.97 2wviA1 GLU 213 HB2 0.01 0.06 0.17 -0.04 2.09 2.28 2wviA1 GLU 213 HB3 0.01 0.15 0.24 -0.04 1.99 2.34 2wviA1 GLU 213 HG2 0.00 -0.01 -0.20 -0.04 2.34 2.09 2wviA1 GLU 213 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 2wviA1 GLU 214 H 0.02 0.55 -0.05 -0.55 8.60 8.58 2wviA1 GLU 214 HA 0.07 0.02 0.49 -0.75 4.29 4.12 2wviA1 GLU 214 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 2wviA1 GLU 214 HB3 0.00 0.02 0.13 -0.04 1.99 2.10 2wviA1 GLU 214 HG2 0.01 -0.05 0.03 -0.04 2.34 2.29 2wviA1 GLU 214 HG3 0.02 0.15 0.21 -0.04 2.34 2.69 2wviA1 GLU 215 H 0.04 0.67 -0.08 -0.55 8.60 8.68 2wviA1 GLU 215 HA 0.05 -0.02 0.45 -0.75 4.29 4.02 2wviA1 GLU 215 HB2 0.03 0.11 0.20 -0.04 2.09 2.38 2wviA1 GLU 215 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 2wviA1 GLU 215 HG2 0.03 -0.00 0.11 -0.04 2.34 2.43 2wviA1 GLU 215 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.22 2wviA1 VAL 216 H 0.05 0.62 -0.12 -0.55 8.24 8.25 2wviA1 VAL 216 HA 0.02 -0.04 0.37 -0.75 4.13 3.73 2wviA1 VAL 216 HB 0.05 0.14 0.17 -0.04 2.12 2.44 2wviA1 VAL 216 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.88 2wviA1 VAL 216 HG23 0.02 -0.01 0.06 -0.04 0.95 0.97 2wviA1 PHE 217 H 0.19 0.38 -0.23 -0.55 8.34 8.12 2wviA1 PHE 217 HA -0.00 0.02 0.50 -0.75 4.62 4.38 2wviA1 PHE 217 HB2 -0.00 -0.01 0.14 -0.04 3.15 3.23 2wviA1 PHE 217 HB3 -0.00 0.14 0.20 -0.04 3.06 3.35 2wviA1 PHE 217 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.20 2wviA1 PHE 217 HE2 -0.00 -0.04 -0.03 -0.04 7.38 7.27 2wviA1 PHE 217 HZ -0.00 -0.04 -0.02 -0.04 7.32 7.21 2wviA1 GLU 218 H 0.12 0.50 -0.13 -0.55 8.60 8.54 2wviA1 GLU 218 HA -0.05 -0.07 0.28 -0.75 4.29 3.70 2wviA1 GLU 218 HB2 0.03 0.14 0.14 -0.04 2.09 2.36 2wviA1 GLU 218 HB3 0.02 -0.12 0.08 -0.04 1.99 1.93 2wviA1 GLU 218 HG2 0.11 -0.09 0.04 -0.04 2.34 2.36 2wviA1 GLU 218 HG3 0.14 0.34 0.11 -0.04 2.34 2.89 2wviA1 SER 219 H -0.03 0.32 -0.38 -0.55 8.46 7.82 2wviA1 SER 219 HA -0.06 0.02 0.96 -0.75 4.49 4.66 2wviA1 SER 219 HB2 -0.03 -0.10 0.07 -0.04 3.95 3.86 2wviA1 SER 219 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90 2wviA1 SER 220 H -0.09 0.05 0.06 -0.55 8.46 7.93 2wviA1 SER 220 HA -0.11 0.35 0.99 -0.75 4.49 4.97 2wviA1 SER 220 HB2 -0.21 0.04 -0.08 -0.04 3.95 3.66 2wviA1 SER 220 HB3 -0.15 -0.10 0.05 -0.04 3.93 3.69