============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 3 1.000 3.753 3.654 -0.020 -99.200 -91.000 TYR 7 0.840 15.599 15.601 -0.383 -99.200 -91.000 PHE 9 1.000 15.186 10.623 11.794 -99.200 -91.000 TYR 30 0.840 0.580 5.296 4.698 -99.200 -91.000 HIS 32 0.900 -6.350 5.909 13.540 -99.200 -91.000 TRP 36 1.040 4.582 12.905 10.884 -99.200 -91.000 TRP6 36 1.020 6.870 12.568 11.292 -99.200 -91.000 TRP 47 1.040 5.311 7.072 14.832 -99.200 -91.000 TRP6 47 1.020 3.531 7.188 13.306 -99.200 -91.000 TYR 52 0.840 11.598 15.221 5.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA15 SER 64 H 0.33 0.43 0.17 -0.55 8.46 8.83 1awoA15 SER 64 HA -0.12 -0.04 0.13 -0.75 4.49 3.71 1awoA15 SER 64 HB2 -0.14 -0.00 0.02 -0.04 3.95 3.79 1awoA15 SER 64 HB3 -0.84 -0.01 -0.10 -0.04 3.93 2.94 1awoA15 LEU 65 H -0.39 0.13 0.07 -0.55 8.37 7.62 1awoA15 LEU 65 HA -0.07 0.23 0.94 -0.75 4.35 4.69 1awoA15 LEU 65 HB2 -0.14 -0.05 0.15 -0.04 1.64 1.56 1awoA15 LEU 65 HB3 -0.08 0.06 0.01 -0.04 1.64 1.59 1awoA15 LEU 65 HG -0.04 -0.00 -0.02 -0.04 1.64 1.54 1awoA15 LEU 65 HD13 0.01 0.02 -0.00 -0.04 0.93 0.91 1awoA15 LEU 65 HD23 -0.04 -0.02 -0.30 -0.04 0.89 0.48 1awoA15 PHE 66 H 0.29 0.21 0.19 -0.55 8.34 8.49 1awoA15 PHE 66 HA 0.03 0.05 1.01 -0.75 4.62 4.95 1awoA15 PHE 66 HB2 0.03 -0.16 -0.06 -0.04 3.15 2.92 1awoA15 PHE 66 HB3 0.03 0.20 -0.30 -0.04 3.06 2.95 1awoA15 PHE 66 HD2 0.06 0.03 -0.09 -0.04 7.28 7.25 1awoA15 PHE 66 HE2 0.11 0.07 -0.08 -0.04 7.38 7.43 1awoA15 PHE 66 HZ 0.06 0.04 -0.11 -0.04 7.32 7.27 1awoA15 VAL 67 H 0.15 0.83 0.34 -0.55 8.24 9.01 1awoA15 VAL 67 HA 0.08 0.43 1.11 -0.75 4.13 5.00 1awoA15 VAL 67 HB 0.05 0.07 0.01 -0.04 2.12 2.20 1awoA15 VAL 67 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.90 1awoA15 VAL 67 HG23 0.04 0.00 -0.07 -0.04 0.95 0.88 1awoA15 ALA 68 H 0.06 0.18 0.28 -0.55 8.40 8.37 1awoA15 ALA 68 HA 0.08 -0.04 0.63 -0.75 4.34 4.25 1awoA15 ALA 68 HB3 0.08 0.04 0.01 -0.04 1.41 1.49 1awoA15 LEU 69 H 0.12 0.45 0.44 -0.55 8.37 8.83 1awoA15 LEU 69 HA 0.11 0.12 0.79 -0.75 4.35 4.61 1awoA15 LEU 69 HB2 0.09 0.03 0.02 -0.04 1.64 1.74 1awoA15 LEU 69 HB3 0.26 -0.02 0.00 -0.04 1.64 1.85 1awoA15 LEU 69 HG 0.08 0.04 -0.02 -0.04 1.64 1.70 1awoA15 LEU 69 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 1awoA15 LEU 69 HD23 0.14 -0.02 0.03 -0.04 0.89 0.99 1awoA15 TYR 70 H 0.28 0.39 0.27 -0.55 8.29 8.68 1awoA15 TYR 70 HA 0.03 0.14 0.94 -0.75 4.56 4.93 1awoA15 TYR 70 HB2 -0.02 0.04 0.15 -0.04 3.06 3.20 1awoA15 TYR 70 HB3 0.06 0.00 0.13 -0.04 2.98 3.13 1awoA15 TYR 70 HD2 -0.03 -0.09 -0.25 -0.04 7.15 6.74 1awoA15 TYR 70 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.74 1awoA15 ASP 71 H 0.15 0.07 0.14 -0.55 8.40 8.22 1awoA15 ASP 71 HA 0.14 0.01 0.34 -0.75 4.63 4.37 1awoA15 ASP 71 HB2 0.14 0.09 0.28 -0.04 2.71 3.18 1awoA15 ASP 71 HB3 0.08 -0.12 0.21 -0.04 2.70 2.84 1awoA15 PHE 72 H 0.27 0.32 0.26 -0.55 8.34 8.63 1awoA15 PHE 72 HA -0.03 0.18 0.86 -0.75 4.62 4.87 1awoA15 PHE 72 HB2 0.01 0.02 0.09 -0.04 3.15 3.23 1awoA15 PHE 72 HB3 0.03 0.11 0.30 -0.04 3.06 3.47 1awoA15 PHE 72 HD2 0.02 -0.07 0.05 -0.04 7.28 7.24 1awoA15 PHE 72 HE2 0.07 -0.07 -0.10 -0.04 7.38 7.24 1awoA15 PHE 72 HZ 0.04 -0.15 -0.23 -0.04 7.32 6.95 1awoA15 VAL 73 H -0.87 0.26 0.24 -0.55 8.24 7.32 1awoA15 VAL 73 HA -0.61 0.13 0.88 -0.75 4.13 3.77 1awoA15 VAL 73 HB -0.35 0.03 0.06 -0.04 2.12 1.82 1awoA15 VAL 73 HG13 -0.13 -0.03 0.06 -0.04 0.97 0.83 1awoA15 VAL 73 HG23 -0.00 0.07 -0.28 -0.04 0.95 0.70 1awoA15 ALA 74 H -0.32 0.08 0.14 -0.55 8.40 7.75 1awoA15 ALA 74 HA -0.01 -0.00 0.34 -0.75 4.34 3.91 1awoA15 ALA 74 HB3 -0.03 0.02 0.11 -0.04 1.41 1.47 1awoA15 SER 75 H 0.08 0.18 0.22 -0.55 8.46 8.40 1awoA15 SER 75 HA 0.02 0.14 0.69 -0.75 4.49 4.58 1awoA15 SER 75 HB2 0.21 -0.08 0.15 -0.04 3.95 4.19 1awoA15 SER 75 HB3 -0.09 -0.01 0.19 -0.04 3.93 3.97 1awoA15 GLY 76 H -0.20 0.10 0.07 -0.55 8.43 7.86 1awoA15 GLY 76 HA2 -0.07 0.16 0.54 -0.51 4.01 4.13 1awoA15 GLY 76 HA3 -0.16 -0.03 0.39 -0.51 4.01 3.70 1awoA15 ASP 77 H -0.15 0.13 0.08 -0.55 8.40 7.91 1awoA15 ASP 77 HA -0.05 0.12 0.43 -0.75 4.63 4.37 1awoA15 ASP 77 HB2 -0.10 -0.02 0.17 -0.04 2.71 2.72 1awoA15 ASP 77 HB3 -0.12 -0.00 0.25 -0.04 2.70 2.78 1awoA15 ASN 78 H -0.02 0.86 -0.23 -0.55 8.53 8.60 1awoA15 ASN 78 HA 0.08 0.01 0.33 -0.75 4.76 4.43 1awoA15 ASN 78 HB2 0.37 -0.13 -0.04 -0.04 2.88 3.03 1awoA15 ASN 78 HB3 0.15 0.19 0.39 -0.04 2.79 3.47 1awoA15 ASN 78 HD21 -0.59 -0.06 -0.18 -0.04 7.03 6.16 1awoA15 ASN 78 HD22 -0.19 0.07 0.02 -0.04 7.74 7.60 1awoA15 THR 79 H 0.09 0.28 0.21 -0.55 8.28 8.31 1awoA15 THR 79 HA 0.28 0.22 0.81 -0.75 4.39 4.94 1awoA15 THR 79 HB 0.12 0.00 -0.06 -0.04 4.32 4.35 1awoA15 THR 79 HG23 0.17 0.00 -0.21 -0.04 1.22 1.14 1awoA15 LEU 80 H -0.24 0.33 0.08 -0.55 8.37 7.99 1awoA15 LEU 80 HA -0.26 0.20 0.82 -0.75 4.35 4.36 1awoA15 LEU 80 HB2 -0.04 -0.17 -0.43 -0.04 1.64 0.96 1awoA15 LEU 80 HB3 -0.21 0.05 -0.20 -0.04 1.64 1.23 1awoA15 LEU 80 HG -0.12 0.19 -0.87 -0.04 1.64 0.81 1awoA15 LEU 80 HD13 -0.09 -0.00 -0.59 -0.04 0.93 0.21 1awoA15 LEU 80 HD23 -0.18 0.00 -0.56 -0.04 0.89 0.11 1awoA15 SER 81 H -0.33 0.19 -0.00 -0.55 8.46 7.77 1awoA15 SER 81 HA -0.68 0.09 0.54 -0.75 4.49 3.69 1awoA15 SER 81 HB2 -0.10 -0.00 0.14 -0.04 3.95 3.95 1awoA15 SER 81 HB3 -0.02 0.04 -0.02 -0.04 3.93 3.89 1awoA15 ILE 82 H -0.12 0.27 0.24 -0.55 8.25 8.09 1awoA15 ILE 82 HA -0.03 0.16 0.77 -0.75 4.18 4.32 1awoA15 ILE 82 HB 0.04 0.07 -0.19 -0.04 1.89 1.77 1awoA15 ILE 82 HG12 -0.22 -0.09 -0.74 -0.04 1.49 0.40 1awoA15 ILE 82 HG13 -0.18 0.09 -0.09 -0.04 1.21 0.99 1awoA15 ILE 82 HG23 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1awoA15 ILE 82 HD13 0.01 0.00 -0.22 -0.04 0.88 0.64 1awoA15 THR 83 H 0.03 0.22 0.10 -0.55 8.28 8.09 1awoA15 THR 83 HA 0.09 0.05 0.96 -0.75 4.39 4.74 1awoA15 THR 83 HB 0.03 0.12 -0.04 -0.04 4.32 4.40 1awoA15 THR 83 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 1awoA15 LYS 84 H 0.05 0.01 0.01 -0.55 8.42 7.93 1awoA15 LYS 84 HA 0.06 0.18 0.06 -0.75 4.32 3.86 1awoA15 LYS 84 HB2 -0.00 0.27 -0.14 -0.04 1.87 1.95 1awoA15 LYS 84 HB3 0.01 -0.16 -0.17 -0.04 1.79 1.42 1awoA15 LYS 84 HG2 -0.06 -0.05 -0.02 -0.04 1.46 1.28 1awoA15 LYS 84 HG3 -0.01 -0.02 -0.34 -0.04 1.46 1.04 1awoA15 LYS 84 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.51 1awoA15 LYS 84 HD3 -0.04 0.02 0.07 -0.04 1.68 1.70 1awoA15 LYS 84 HE2 -0.19 0.11 0.09 -0.04 2.99 2.95 1awoA15 LYS 84 HE3 -0.12 -0.07 0.01 -0.04 2.99 2.78 1awoA15 GLY 85 H 0.01 0.26 0.05 -0.55 8.43 8.21 1awoA15 GLY 85 HA2 0.01 0.06 0.34 -0.51 4.01 3.91 1awoA15 GLY 85 HA3 0.00 -0.02 0.34 -0.51 4.01 3.82 1awoA15 GLU 86 H 0.03 0.15 -0.21 -0.55 8.60 8.02 1awoA15 GLU 86 HA 0.01 0.13 0.70 -0.75 4.29 4.38 1awoA15 GLU 86 HB2 0.02 0.26 -0.29 -0.04 2.09 2.03 1awoA15 GLU 86 HB3 0.02 0.05 -0.11 -0.04 1.99 1.90 1awoA15 GLU 86 HG2 0.01 -0.04 0.06 -0.04 2.34 2.33 1awoA15 GLU 86 HG3 0.01 -0.04 0.19 -0.04 2.34 2.45 1awoA15 LYS 87 H 0.01 0.14 0.10 -0.55 8.42 8.11 1awoA15 LYS 87 HA 0.02 0.09 0.47 -0.75 4.32 4.14 1awoA15 LYS 87 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 1awoA15 LYS 87 HB3 0.00 -0.04 0.23 -0.04 1.79 1.94 1awoA15 LYS 87 HG2 0.01 0.03 -0.15 -0.04 1.46 1.31 1awoA15 LYS 87 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1awoA15 LYS 87 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 1awoA15 LYS 87 HD3 -0.00 -0.06 0.17 -0.04 1.68 1.75 1awoA15 LYS 87 HE2 -0.01 0.08 0.02 -0.04 2.99 3.05 1awoA15 LYS 87 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 1awoA15 LEU 88 H 0.03 0.42 0.33 -0.55 8.37 8.60 1awoA15 LEU 88 HA 0.02 0.18 0.93 -0.75 4.35 4.72 1awoA15 LEU 88 HB2 0.04 0.09 -0.03 -0.04 1.64 1.70 1awoA15 LEU 88 HB3 0.05 -0.11 0.10 -0.04 1.64 1.64 1awoA15 LEU 88 HG 0.01 0.08 -0.09 -0.04 1.64 1.59 1awoA15 LEU 88 HD13 0.05 -0.01 -0.21 -0.04 0.93 0.72 1awoA15 LEU 88 HD23 0.03 -0.00 -0.21 -0.04 0.89 0.66 1awoA15 ARG 89 H 0.03 0.26 0.04 -0.55 8.46 8.23 1awoA15 ARG 89 HA 0.13 0.34 0.98 -0.75 4.34 5.04 1awoA15 ARG 89 HB2 0.07 -0.01 -0.02 -0.04 1.90 1.91 1awoA15 ARG 89 HB3 0.12 -0.03 0.16 -0.04 1.80 2.01 1awoA15 ARG 89 HG2 0.05 0.14 -0.35 -0.04 1.67 1.47 1awoA15 ARG 89 HG3 0.03 -0.08 -0.21 -0.04 1.67 1.37 1awoA15 ARG 89 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 1awoA15 ARG 89 HD3 0.04 0.01 -0.03 -0.04 3.22 3.19 1awoA15 VAL 90 H 0.15 0.10 0.04 -0.55 8.24 7.97 1awoA15 VAL 90 HA -0.08 0.06 0.46 -0.75 4.13 3.81 1awoA15 VAL 90 HB -0.44 -0.03 0.01 -0.04 2.12 1.61 1awoA15 VAL 90 HG13 -0.43 0.02 -0.22 -0.04 0.97 0.30 1awoA15 VAL 90 HG23 -0.30 -0.01 -0.20 -0.04 0.95 0.40 1awoA15 LEU 91 H -0.06 0.29 0.36 -0.55 8.37 8.41 1awoA15 LEU 91 HA 0.08 0.21 0.94 -0.75 4.35 4.83 1awoA15 LEU 91 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.67 1awoA15 LEU 91 HB3 -0.02 -0.03 -0.03 -0.04 1.64 1.52 1awoA15 LEU 91 HG 0.03 0.07 -0.10 -0.04 1.64 1.60 1awoA15 LEU 91 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1awoA15 LEU 91 HD23 0.02 -0.01 0.04 -0.04 0.89 0.91 1awoA15 GLY 92 H -0.09 0.34 0.31 -0.55 8.43 8.45 1awoA15 GLY 92 HA2 0.10 0.23 0.89 -0.51 4.01 4.71 1awoA15 GLY 92 HA3 -0.04 0.01 0.34 -0.51 4.01 3.81 1awoA15 TYR 93 H 0.16 0.27 0.24 -0.55 8.29 8.41 1awoA15 TYR 93 HA 0.02 0.06 1.07 -0.75 4.56 4.95 1awoA15 TYR 93 HB2 -0.02 0.02 0.07 -0.04 3.06 3.09 1awoA15 TYR 93 HB3 0.03 0.06 0.03 -0.04 2.98 3.06 1awoA15 TYR 93 HD2 -0.03 -0.09 -0.38 -0.04 7.15 6.60 1awoA15 TYR 93 HE2 -0.21 0.04 -0.19 -0.04 6.85 6.45 1awoA15 ASN 94 H 0.31 0.44 0.25 -0.55 8.53 8.99 1awoA15 ASN 94 HA 0.45 0.17 0.52 -0.75 4.76 5.15 1awoA15 ASN 94 HB2 0.22 -0.03 0.20 -0.04 2.88 3.23 1awoA15 ASN 94 HB3 0.54 0.11 0.07 -0.04 2.79 3.47 1awoA15 ASN 94 HD21 0.10 0.20 0.08 -0.04 7.03 7.37 1awoA15 ASN 94 HD22 0.16 0.18 -0.26 -0.04 7.74 7.78 1awoA15 HIS 95 H 0.23 0.01 0.21 -0.55 8.41 8.31 1awoA15 HIS 95 HA 0.11 0.32 0.96 -0.75 4.63 5.26 1awoA15 HIS 95 HB2 0.07 -0.05 0.12 -0.04 3.26 3.37 1awoA15 HIS 95 HB3 0.05 0.05 0.00 -0.04 3.20 3.26 1awoA15 HIS 95 HD2 0.05 0.00 0.08 -0.04 6.97 7.06 1awoA15 HIS 95 HE1 0.05 0.01 -0.00 -0.04 7.75 7.77 1awoA15 ASN 96 H 0.16 -0.06 0.12 -0.55 8.53 8.20 1awoA15 ASN 96 HA 0.10 0.27 0.64 -0.75 4.76 5.02 1awoA15 ASN 96 HB2 0.06 0.03 0.10 -0.04 2.88 3.03 1awoA15 ASN 96 HB3 0.09 -0.11 0.13 -0.04 2.79 2.85 1awoA15 ASN 96 HD21 0.05 0.02 0.04 -0.04 7.03 7.11 1awoA15 ASN 96 HD22 0.05 0.03 0.02 -0.04 7.74 7.80 1awoA15 GLY 97 H 0.15 0.18 -1.00 -0.55 8.43 7.22 1awoA15 GLY 97 HA2 0.21 0.02 0.12 -0.51 4.01 3.85 1awoA15 GLY 97 HA3 0.12 0.10 0.23 -0.51 4.01 3.95 1awoA15 GLU 98 H 0.19 -0.24 -0.43 -0.55 8.60 7.58 1awoA15 GLU 98 HA 0.09 0.28 1.04 -0.75 4.29 4.95 1awoA15 GLU 98 HB2 0.17 -0.06 0.02 -0.04 2.09 2.18 1awoA15 GLU 98 HB3 0.36 -0.07 -0.02 -0.04 1.99 2.21 1awoA15 GLU 98 HG2 0.09 0.06 0.12 -0.04 2.34 2.57 1awoA15 GLU 98 HG3 0.10 0.10 0.01 -0.04 2.34 2.50 1awoA15 TRP 99 H 0.36 -0.05 0.13 -0.55 7.97 7.87 1awoA15 TRP 99 HA 0.08 0.13 0.96 -0.75 4.62 5.03 1awoA15 TRP 99 HB2 -0.14 -0.07 0.05 -0.04 3.23 3.02 1awoA15 TRP 99 HB3 0.37 0.07 -0.06 -0.04 3.23 3.58 1awoA15 TRP 99 HD1 -0.05 -0.07 -0.18 -0.04 7.22 6.89 1awoA15 TRP 99 HE1 -0.04 0.05 -0.04 -0.04 10.20 10.13 1awoA15 TRP 99 HE3 0.39 -0.01 -0.35 -0.04 7.59 7.58 1awoA15 TRP 99 HZ2 -0.05 0.04 0.01 -0.04 7.44 7.39 1awoA15 TRP 99 HZ3 0.16 0.12 -0.37 -0.04 7.13 6.99 1awoA15 TRP 99 HH2 -0.04 0.15 0.02 -0.04 7.19 7.27 1awoA15 CYS 100 H 0.29 0.62 0.28 -0.55 8.50 9.15 1awoA15 CYS 100 HA -0.08 -0.04 0.98 -0.75 4.58 4.69 1awoA15 CYS 100 HB2 -0.43 0.02 -0.03 -0.04 2.97 2.49 1awoA15 CYS 100 HB3 -0.82 0.29 0.11 -0.04 2.97 2.50 1awoA15 GLU 101 H -0.42 0.20 -0.12 -0.55 8.60 7.71 1awoA15 GLU 101 HA -0.89 0.03 0.64 -0.75 4.29 3.32 1awoA15 GLU 101 HB2 -1.19 -0.03 -0.03 -0.04 2.09 0.80 1awoA15 GLU 101 HB3 -0.44 -0.08 0.03 -0.04 1.99 1.46 1awoA15 GLU 101 HG2 -0.34 -0.02 -0.07 -0.04 2.34 1.86 1awoA15 GLU 101 HG3 -0.32 0.02 -0.38 -0.04 2.34 1.62 1awoA15 ALA 102 H -0.27 0.38 0.32 -0.55 8.40 8.29 1awoA15 ALA 102 HA -0.13 0.13 0.95 -0.75 4.34 4.54 1awoA15 ALA 102 HB3 -0.07 0.01 -0.17 -0.04 1.41 1.14 1awoA15 GLN 103 H -0.06 0.28 0.17 -0.55 8.47 8.32 1awoA15 GLN 103 HA -0.08 0.12 1.07 -0.75 4.36 4.71 1awoA15 GLN 103 HB2 -0.04 0.00 0.04 -0.04 2.15 2.11 1awoA15 GLN 103 HB3 -0.05 0.13 0.06 -0.04 2.02 2.12 1awoA15 GLN 103 HG2 -0.08 0.03 -0.02 -0.04 2.40 2.28 1awoA15 GLN 103 HG3 -0.09 -0.11 -0.41 -0.04 2.39 1.74 1awoA15 GLN 103 HE21 -0.08 -0.04 -0.09 -0.04 6.97 6.73 1awoA15 GLN 103 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 1awoA15 THR 104 H -0.06 0.79 0.16 -0.55 8.28 8.63 1awoA15 THR 104 HA -0.04 0.21 0.85 -0.75 4.39 4.66 1awoA15 THR 104 HB -0.06 -0.11 -0.40 -0.04 4.32 3.71 1awoA15 THR 104 HG23 -0.04 0.00 -0.26 -0.04 1.22 0.89 1awoA15 LYS 105 H -0.02 0.19 0.14 -0.55 8.42 8.18 1awoA15 LYS 105 HA -0.01 0.07 0.35 -0.75 4.32 3.98 1awoA15 LYS 105 HB2 -0.01 0.03 0.09 -0.04 1.87 1.93 1awoA15 LYS 105 HB3 -0.01 0.02 0.17 -0.04 1.79 1.93 1awoA15 LYS 105 HG2 -0.01 0.03 0.05 -0.04 1.46 1.49 1awoA15 LYS 105 HG3 -0.02 -0.23 0.03 -0.04 1.46 1.20 1awoA15 LYS 105 HD2 -0.01 0.00 -0.09 -0.04 1.69 1.55 1awoA15 LYS 105 HD3 -0.01 0.04 -0.23 -0.04 1.68 1.44 1awoA15 LYS 105 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1awoA15 LYS 105 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 1awoA15 ASN 106 H -0.02 -0.04 -0.65 -0.55 8.53 7.27 1awoA15 ASN 106 HA -0.02 0.22 0.76 -0.75 4.76 4.97 1awoA15 ASN 106 HB2 -0.01 -0.07 -0.00 -0.04 2.88 2.75 1awoA15 ASN 106 HB3 -0.01 -0.01 0.22 -0.04 2.79 2.94 1awoA15 ASN 106 HD21 -0.01 -0.03 0.08 -0.04 7.03 7.03 1awoA15 ASN 106 HD22 -0.01 -0.02 0.05 -0.04 7.74 7.72 1awoA15 GLY 107 H -0.03 0.73 0.11 -0.55 8.43 8.70 1awoA15 GLY 107 HA2 -0.03 0.08 0.39 -0.51 4.01 3.94 1awoA15 GLY 107 HA3 -0.04 0.07 0.44 -0.51 4.01 3.97 1awoA15 GLN 108 H -0.05 0.30 0.26 -0.55 8.47 8.43 1awoA15 GLN 108 HA -0.08 0.07 0.78 -0.75 4.36 4.38 1awoA15 GLN 108 HB2 -0.05 -0.04 -0.07 -0.04 2.15 1.95 1awoA15 GLN 108 HB3 -0.08 0.00 0.10 -0.04 2.02 2.00 1awoA15 GLN 108 HG2 -0.10 0.12 0.21 -0.04 2.40 2.59 1awoA15 GLN 108 HG3 -0.06 0.17 0.19 -0.04 2.39 2.64 1awoA15 GLN 108 HE21 -0.06 0.02 -0.00 -0.04 6.97 6.89 1awoA15 GLN 108 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 1awoA15 GLY 109 H -0.13 0.44 0.26 -0.55 8.43 8.45 1awoA15 GLY 109 HA2 0.01 -0.00 0.26 -0.51 4.01 3.77 1awoA15 GLY 109 HA3 -0.04 0.19 0.39 -0.51 4.01 4.05 1awoA15 TRP 110 H 0.27 0.09 -0.20 -0.55 7.97 7.59 1awoA15 TRP 110 HA 0.10 0.12 0.78 -0.75 4.62 4.87 1awoA15 TRP 110 HB2 -0.01 0.01 -0.12 -0.04 3.23 3.06 1awoA15 TRP 110 HB3 0.15 0.01 -0.14 -0.04 3.23 3.22 1awoA15 TRP 110 HD1 -0.04 -0.00 -0.09 -0.04 7.22 7.05 1awoA15 TRP 110 HE1 -0.02 0.04 -0.07 -0.04 10.20 10.11 1awoA15 TRP 110 HE3 0.42 0.05 -0.21 -0.04 7.59 7.81 1awoA15 TRP 110 HZ2 0.01 0.04 -0.09 -0.04 7.44 7.37 1awoA15 TRP 110 HZ3 0.17 -0.10 -0.82 -0.04 7.13 6.34 1awoA15 TRP 110 HH2 0.06 -0.05 -0.21 -0.04 7.19 6.95 1awoA15 VAL 111 H 0.57 0.44 0.19 -0.55 8.24 8.89 1awoA15 VAL 111 HA 0.36 0.17 0.69 -0.75 4.13 4.60 1awoA15 VAL 111 HB 0.07 0.06 -0.03 -0.04 2.12 2.18 1awoA15 VAL 111 HG13 0.03 0.04 -0.54 -0.04 0.97 0.46 1awoA15 VAL 111 HG23 -0.05 0.05 -0.28 -0.04 0.95 0.63 1awoA15 PRO 112 HA -1.22 0.02 0.69 -0.51 4.44 3.43 1awoA15 PRO 112 HB2 -0.63 -0.10 0.08 -0.04 2.28 1.59 1awoA15 PRO 112 HB3 -2.30 0.07 0.12 -0.04 2.02 -0.13 1awoA15 PRO 112 HG2 -0.90 0.05 0.12 -0.04 2.03 1.25 1awoA15 PRO 112 HG3 -0.92 0.11 0.10 -0.04 2.03 1.28 1awoA15 PRO 112 HD2 -0.25 0.15 0.22 -0.04 3.68 3.76 1awoA15 PRO 112 HD3 -0.11 0.19 0.17 -0.04 3.65 3.87 1awoA15 SER 113 H -0.39 0.32 0.30 -0.55 8.46 8.15 1awoA15 SER 113 HA -0.18 0.11 0.45 -0.75 4.49 4.12 1awoA15 SER 113 HB2 -0.18 0.10 0.08 -0.04 3.95 3.91 1awoA15 SER 113 HB3 -0.10 0.08 -0.00 -0.04 3.93 3.86 1awoA15 ASN 114 H -0.21 -0.03 -0.31 -0.55 8.53 7.43 1awoA15 ASN 114 HA -0.08 0.17 0.47 -0.75 4.76 4.56 1awoA15 ASN 114 HB2 -0.10 -0.08 0.09 -0.04 2.88 2.75 1awoA15 ASN 114 HB3 -0.00 0.04 -0.09 -0.04 2.79 2.69 1awoA15 ASN 114 HD21 -0.06 -0.04 0.04 -0.04 7.03 6.93 1awoA15 ASN 114 HD22 -0.04 0.01 0.03 -0.04 7.74 7.70 1awoA15 TYR 115 H 0.12 0.21 -0.37 -0.55 8.29 7.70 1awoA15 TYR 115 HA -0.10 0.15 0.74 -0.75 4.56 4.59 1awoA15 TYR 115 HB2 -0.11 0.12 0.06 -0.04 3.06 3.09 1awoA15 TYR 115 HB3 0.00 0.09 0.06 -0.04 2.98 3.09 1awoA15 TYR 115 HD2 -0.09 0.06 -0.07 -0.04 7.15 7.01 1awoA15 TYR 115 HE2 -0.07 -0.02 -0.06 -0.04 6.85 6.65 1awoA15 ILE 116 H -0.00 0.21 -0.47 -0.55 8.25 7.44 1awoA15 ILE 116 HA 0.07 -0.03 1.02 -0.75 4.18 4.48 1awoA15 ILE 116 HB -0.06 -0.04 -0.07 -0.04 1.89 1.68 1awoA15 ILE 116 HG12 0.05 -0.01 -0.18 -0.04 1.49 1.31 1awoA15 ILE 116 HG13 0.05 -0.08 -0.58 -0.04 1.21 0.56 1awoA15 ILE 116 HG23 0.05 -0.00 -0.45 -0.04 0.93 0.48 1awoA15 ILE 116 HD13 -0.04 -0.03 -0.30 -0.04 0.88 0.47 1awoA15 THR 117 H 0.09 0.72 0.28 -0.55 8.28 8.82 1awoA15 THR 117 HA 0.09 0.18 0.89 -0.75 4.39 4.80 1awoA15 THR 117 HB 0.04 -0.00 -0.01 -0.04 4.32 4.31 1awoA15 THR 117 HG23 0.06 0.01 -0.01 -0.04 1.22 1.25 1awoA15 PRO 118 HA 0.26 0.05 0.57 -0.51 4.44 4.81 1awoA15 PRO 118 HB2 0.00 -0.20 0.10 -0.04 2.28 2.14 1awoA15 PRO 118 HB3 0.29 0.03 0.06 -0.04 2.02 2.36 1awoA15 PRO 118 HG2 0.09 0.08 0.04 -0.04 2.03 2.20 1awoA15 PRO 118 HG3 0.19 0.04 0.06 -0.04 2.03 2.29 1awoA15 PRO 118 HD2 0.10 0.15 0.20 -0.04 3.68 4.09 1awoA15 PRO 118 HD3 0.15 0.18 0.23 -0.04 3.65 4.17 1awoA15 VAL 119 H -0.19 0.23 0.26 -0.55 8.24 8.00 1awoA15 VAL 119 HA -0.01 0.20 0.80 -0.75 4.13 4.36 1awoA15 VAL 119 HB -0.13 0.04 0.21 -0.04 2.12 2.20 1awoA15 VAL 119 HG13 -0.04 -0.03 0.09 -0.04 0.97 0.95 1awoA15 VAL 119 HG23 -0.03 -0.09 -0.18 -0.04 0.95 0.61 1awoA15 SER 120 H -0.04 -0.05 -0.25 -0.55 8.46 7.57 1awoA15 SER 120 HA -0.03 0.30 0.79 -0.75 4.49 4.80 1awoA15 SER 120 HB2 -0.03 0.04 0.05 -0.04 3.95 3.97 1awoA15 SER 120 HB3 -0.06 0.01 -0.05 -0.04 3.93 3.79