============================================================================= 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 2.750 3.395 -2.911 -99.200 -91.000 TYR 7 0.840 9.606 16.277 -4.136 -99.200 -91.000 PHE 9 1.000 3.604 15.492 5.607 -99.200 -91.000 TYR 30 0.840 -3.304 2.529 -0.545 -99.200 -91.000 HIS 32 0.900 -13.413 3.798 -0.179 -99.200 -91.000 TRP 36 1.040 -3.610 13.942 2.215 -99.200 -91.000 TRP6 36 1.020 -2.080 14.749 3.803 -99.200 -91.000 TRP 47 1.040 -3.994 9.026 8.162 -99.200 -91.000 TRP6 47 1.020 -4.851 8.585 6.021 -99.200 -91.000 TYR 52 0.840 4.884 17.567 0.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA9 SER 64 H -0.39 0.52 0.12 -0.55 8.46 8.16 1awoA9 SER 64 HA -0.23 -0.04 0.11 -0.75 4.49 3.57 1awoA9 SER 64 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 1awoA9 SER 64 HB3 -3.28 -0.04 -0.13 -0.04 3.93 0.43 1awoA9 LEU 65 H -0.26 0.11 -0.01 -0.55 8.37 7.66 1awoA9 LEU 65 HA -0.18 0.31 0.93 -0.75 4.35 4.65 1awoA9 LEU 65 HB2 0.02 -0.06 0.14 -0.04 1.64 1.70 1awoA9 LEU 65 HB3 0.02 0.02 0.19 -0.04 1.64 1.82 1awoA9 LEU 65 HG -0.02 -0.00 -0.00 -0.04 1.64 1.57 1awoA9 LEU 65 HD13 -0.06 0.03 -0.00 -0.04 0.93 0.86 1awoA9 LEU 65 HD23 -0.08 -0.03 -0.30 -0.04 0.89 0.44 1awoA9 PHE 66 H -0.36 0.23 -0.21 -0.55 8.34 7.44 1awoA9 PHE 66 HA -0.01 0.07 1.01 -0.75 4.62 4.94 1awoA9 PHE 66 HB2 -0.02 -0.12 -0.13 -0.04 3.15 2.83 1awoA9 PHE 66 HB3 -0.01 0.23 -0.44 -0.04 3.06 2.79 1awoA9 PHE 66 HD2 0.01 0.02 -0.44 -0.04 7.28 6.82 1awoA9 PHE 66 HE2 0.15 0.02 -0.09 -0.04 7.38 7.42 1awoA9 PHE 66 HZ 0.14 0.05 -0.07 -0.04 7.32 7.40 1awoA9 VAL 67 H 0.11 0.60 0.33 -0.55 8.24 8.74 1awoA9 VAL 67 HA 0.04 0.44 1.04 -0.75 4.13 4.89 1awoA9 VAL 67 HB 0.01 0.04 -0.05 -0.04 2.12 2.07 1awoA9 VAL 67 HG13 0.01 0.03 -0.11 -0.04 0.97 0.87 1awoA9 VAL 67 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 1awoA9 ALA 68 H 0.02 0.22 0.25 -0.55 8.40 8.34 1awoA9 ALA 68 HA 0.04 0.03 0.66 -0.75 4.34 4.32 1awoA9 ALA 68 HB3 0.05 0.00 0.11 -0.04 1.41 1.53 1awoA9 LEU 69 H -0.01 0.21 0.35 -0.55 8.37 8.38 1awoA9 LEU 69 HA -0.10 0.02 0.49 -0.75 4.35 4.01 1awoA9 LEU 69 HB2 -0.10 -0.01 0.18 -0.04 1.64 1.67 1awoA9 LEU 69 HB3 -0.35 0.00 -0.02 -0.04 1.64 1.23 1awoA9 LEU 69 HG -0.12 -0.03 0.04 -0.04 1.64 1.49 1awoA9 LEU 69 HD13 -0.05 0.03 -0.02 -0.04 0.93 0.86 1awoA9 LEU 69 HD23 -0.16 -0.00 -0.01 -0.04 0.89 0.68 1awoA9 TYR 70 H 0.04 0.33 0.11 -0.55 8.29 8.23 1awoA9 TYR 70 HA -0.08 0.10 0.85 -0.75 4.56 4.67 1awoA9 TYR 70 HB2 -0.15 0.22 0.16 -0.04 3.06 3.24 1awoA9 TYR 70 HB3 -0.37 0.06 0.09 -0.04 2.98 2.72 1awoA9 TYR 70 HD2 -0.11 -0.01 0.01 -0.04 7.15 7.00 1awoA9 TYR 70 HE2 -0.06 -0.01 -0.01 -0.04 6.85 6.73 1awoA9 ASP 71 H 0.08 0.07 0.15 -0.55 8.40 8.16 1awoA9 ASP 71 HA 0.11 0.14 0.41 -0.75 4.63 4.53 1awoA9 ASP 71 HB2 0.04 -0.00 -0.02 -0.04 2.71 2.69 1awoA9 ASP 71 HB3 0.07 0.06 0.12 -0.04 2.70 2.91 1awoA9 PHE 72 H 0.24 0.67 0.15 -0.55 8.34 8.85 1awoA9 PHE 72 HA 0.44 0.10 0.85 -0.75 4.62 5.26 1awoA9 PHE 72 HB2 0.32 0.11 -0.19 -0.04 3.15 3.35 1awoA9 PHE 72 HB3 0.15 -0.16 0.23 -0.04 3.06 3.25 1awoA9 PHE 72 HD2 0.14 0.11 0.12 -0.04 7.28 7.61 1awoA9 PHE 72 HE2 0.07 0.05 0.08 -0.04 7.38 7.54 1awoA9 PHE 72 HZ 0.41 -0.01 -0.03 -0.04 7.32 7.64 1awoA9 VAL 73 H 0.19 0.18 -0.03 -0.55 8.24 8.03 1awoA9 VAL 73 HA -0.19 0.17 0.86 -0.75 4.13 4.22 1awoA9 VAL 73 HB 0.01 0.04 -0.14 -0.04 2.12 1.99 1awoA9 VAL 73 HG13 0.06 -0.01 0.02 -0.04 0.97 1.00 1awoA9 VAL 73 HG23 -0.02 0.02 0.03 -0.04 0.95 0.93 1awoA9 ALA 74 H -1.03 0.09 -0.14 -0.55 8.40 6.77 1awoA9 ALA 74 HA -0.04 0.12 0.47 -0.75 4.34 4.14 1awoA9 ALA 74 HB3 -0.16 0.01 -0.03 -0.04 1.41 1.18 1awoA9 SER 75 H 0.00 0.14 -0.02 -0.55 8.46 8.04 1awoA9 SER 75 HA -0.03 0.15 0.67 -0.75 4.49 4.53 1awoA9 SER 75 HB2 -0.01 -0.00 -0.08 -0.04 3.95 3.81 1awoA9 SER 75 HB3 -0.01 -0.01 0.12 -0.04 3.93 3.99 1awoA9 GLY 76 H -0.00 0.28 -0.04 -0.55 8.43 8.12 1awoA9 GLY 76 HA2 -0.02 0.10 0.43 -0.51 4.01 4.02 1awoA9 GLY 76 HA3 -0.02 -0.06 0.37 -0.51 4.01 3.80 1awoA9 ASP 77 H -0.06 0.07 0.05 -0.55 8.40 7.90 1awoA9 ASP 77 HA -0.04 0.11 0.35 -0.75 4.63 4.30 1awoA9 ASP 77 HB2 -0.11 -0.09 0.18 -0.04 2.71 2.66 1awoA9 ASP 77 HB3 -0.11 0.02 0.11 -0.04 2.70 2.69 1awoA9 ASN 78 H -0.06 0.08 0.11 -0.55 8.53 8.12 1awoA9 ASN 78 HA 0.05 0.08 0.38 -0.75 4.76 4.51 1awoA9 ASN 78 HB2 0.15 -0.03 0.05 -0.04 2.88 3.00 1awoA9 ASN 78 HB3 0.04 0.05 0.13 -0.04 2.79 2.97 1awoA9 ASN 78 HD21 -0.20 -0.03 0.02 -0.04 7.03 6.78 1awoA9 ASN 78 HD22 -0.55 0.00 0.01 -0.04 7.74 7.16 1awoA9 THR 79 H 0.09 0.29 0.33 -0.55 8.28 8.44 1awoA9 THR 79 HA 0.33 0.11 0.72 -0.75 4.39 4.79 1awoA9 THR 79 HB 0.08 0.25 -0.27 -0.04 4.32 4.34 1awoA9 THR 79 HG23 -0.02 -0.05 -0.37 -0.04 1.22 0.74 1awoA9 LEU 80 H 0.39 0.41 0.12 -0.55 8.37 8.74 1awoA9 LEU 80 HA 0.07 0.16 0.82 -0.75 4.35 4.64 1awoA9 LEU 80 HB2 0.17 -0.13 -0.38 -0.04 1.64 1.26 1awoA9 LEU 80 HB3 0.19 0.03 -0.21 -0.04 1.64 1.61 1awoA9 LEU 80 HG 0.07 0.07 -0.10 -0.04 1.64 1.64 1awoA9 LEU 80 HD13 0.07 -0.00 -0.54 -0.04 0.93 0.42 1awoA9 LEU 80 HD23 0.07 0.02 -0.38 -0.04 0.89 0.56 1awoA9 SER 81 H -0.03 0.17 0.05 -0.55 8.46 8.11 1awoA9 SER 81 HA -0.31 0.01 0.60 -0.75 4.49 4.04 1awoA9 SER 81 HB2 -0.05 -0.05 0.20 -0.04 3.95 4.01 1awoA9 SER 81 HB3 -0.08 0.12 0.23 -0.04 3.93 4.16 1awoA9 ILE 82 H 0.23 0.14 0.34 -0.55 8.25 8.41 1awoA9 ILE 82 HA 0.09 0.15 0.87 -0.75 4.18 4.53 1awoA9 ILE 82 HB 0.18 0.05 -0.03 -0.04 1.89 2.05 1awoA9 ILE 82 HG12 0.43 0.08 0.02 -0.04 1.49 1.98 1awoA9 ILE 82 HG13 0.20 -0.00 -0.14 -0.04 1.21 1.22 1awoA9 ILE 82 HG23 0.08 0.03 0.02 -0.04 0.93 1.02 1awoA9 ILE 82 HD13 0.14 0.04 -0.59 -0.04 0.88 0.43 1awoA9 THR 83 H 0.07 0.15 0.18 -0.55 8.28 8.13 1awoA9 THR 83 HA 0.07 0.08 0.96 -0.75 4.39 4.75 1awoA9 THR 83 HB 0.03 0.09 0.02 -0.04 4.32 4.42 1awoA9 THR 83 HG23 0.03 -0.03 0.03 -0.04 1.22 1.21 1awoA9 LYS 84 H 0.04 0.03 0.08 -0.55 8.42 8.01 1awoA9 LYS 84 HA 0.03 0.30 0.21 -0.75 4.32 4.10 1awoA9 LYS 84 HB2 -0.01 0.18 0.11 -0.04 1.87 2.10 1awoA9 LYS 84 HB3 0.03 -0.10 0.00 -0.04 1.79 1.68 1awoA9 LYS 84 HG2 0.01 -0.05 0.00 -0.04 1.46 1.39 1awoA9 LYS 84 HG3 0.01 0.02 -0.34 -0.04 1.46 1.11 1awoA9 LYS 84 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1awoA9 LYS 84 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1awoA9 LYS 84 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1awoA9 LYS 84 HE3 -0.04 0.05 0.14 -0.04 2.99 3.11 1awoA9 GLY 85 H -0.02 0.24 0.16 -0.55 8.43 8.28 1awoA9 GLY 85 HA2 -0.01 0.03 0.34 -0.51 4.01 3.85 1awoA9 GLY 85 HA3 -0.01 -0.03 0.34 -0.51 4.01 3.80 1awoA9 GLU 86 H 0.01 0.12 -0.63 -0.55 8.60 7.55 1awoA9 GLU 86 HA 0.01 0.16 0.95 -0.75 4.29 4.66 1awoA9 GLU 86 HB2 0.03 0.27 -0.07 -0.04 2.09 2.27 1awoA9 GLU 86 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 1awoA9 GLU 86 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.25 1awoA9 GLU 86 HG3 0.02 -0.14 0.16 -0.04 2.34 2.33 1awoA9 LYS 87 H 0.01 0.14 0.09 -0.55 8.42 8.11 1awoA9 LYS 87 HA 0.00 0.16 0.70 -0.75 4.32 4.43 1awoA9 LYS 87 HB2 -0.00 -0.00 0.20 -0.04 1.87 2.03 1awoA9 LYS 87 HB3 -0.00 0.04 0.06 -0.04 1.79 1.85 1awoA9 LYS 87 HG2 -0.00 0.03 0.06 -0.04 1.46 1.51 1awoA9 LYS 87 HG3 0.00 0.00 0.08 -0.04 1.46 1.51 1awoA9 LYS 87 HD2 0.01 -0.04 0.16 -0.04 1.69 1.78 1awoA9 LYS 87 HD3 0.00 0.01 0.10 -0.04 1.68 1.76 1awoA9 LYS 87 HE2 0.01 0.07 0.12 -0.04 2.99 3.15 1awoA9 LYS 87 HE3 0.01 -0.04 0.09 -0.04 2.99 3.02 1awoA9 LEU 88 H 0.01 0.35 0.05 -0.55 8.37 8.23 1awoA9 LEU 88 HA 0.00 0.20 0.95 -0.75 4.35 4.75 1awoA9 LEU 88 HB2 0.03 0.01 -0.05 -0.04 1.64 1.60 1awoA9 LEU 88 HB3 0.04 -0.01 -0.02 -0.04 1.64 1.61 1awoA9 LEU 88 HG 0.02 0.02 -0.52 -0.04 1.64 1.13 1awoA9 LEU 88 HD13 0.05 0.01 -0.12 -0.04 0.93 0.82 1awoA9 LEU 88 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 1awoA9 ARG 89 H -0.03 0.23 0.16 -0.55 8.46 8.27 1awoA9 ARG 89 HA 0.01 0.22 0.86 -0.75 4.34 4.67 1awoA9 ARG 89 HB2 -0.09 -0.02 0.03 -0.04 1.90 1.78 1awoA9 ARG 89 HB3 -0.10 -0.06 0.21 -0.04 1.80 1.80 1awoA9 ARG 89 HG2 -0.01 0.15 -0.24 -0.04 1.67 1.53 1awoA9 ARG 89 HG3 -0.03 -0.14 -0.28 -0.04 1.67 1.18 1awoA9 ARG 89 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.11 1awoA9 ARG 89 HD3 -0.02 -0.02 -0.17 -0.04 3.22 2.97 1awoA9 VAL 90 H -0.07 0.03 0.01 -0.55 8.24 7.66 1awoA9 VAL 90 HA -0.14 0.08 0.35 -0.75 4.13 3.67 1awoA9 VAL 90 HB -0.08 -0.09 -0.04 -0.04 2.12 1.87 1awoA9 VAL 90 HG13 -0.26 0.00 -0.22 -0.04 0.97 0.45 1awoA9 VAL 90 HG23 0.12 0.02 -0.19 -0.04 0.95 0.87 1awoA9 LEU 91 H -0.32 0.71 0.40 -0.55 8.37 8.62 1awoA9 LEU 91 HA -0.25 0.19 1.02 -0.75 4.35 4.56 1awoA9 LEU 91 HB2 -0.23 0.08 0.08 -0.04 1.64 1.52 1awoA9 LEU 91 HB3 -0.22 -0.07 -0.01 -0.04 1.64 1.30 1awoA9 LEU 91 HG -0.14 0.07 -0.08 -0.04 1.64 1.45 1awoA9 LEU 91 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.70 1awoA9 LEU 91 HD23 -0.12 0.00 0.06 -0.04 0.89 0.79 1awoA9 GLY 92 H -0.47 0.29 0.34 -0.55 8.43 8.04 1awoA9 GLY 92 HA2 -0.70 0.24 0.82 -0.51 4.01 3.86 1awoA9 GLY 92 HA3 -0.32 0.02 0.38 -0.51 4.01 3.58 1awoA9 TYR 93 H 0.04 0.27 0.29 -0.55 8.29 8.34 1awoA9 TYR 93 HA 0.10 0.20 1.12 -0.75 4.56 5.23 1awoA9 TYR 93 HB2 0.12 -0.11 0.04 -0.04 3.06 3.08 1awoA9 TYR 93 HB3 0.14 0.19 0.16 -0.04 2.98 3.43 1awoA9 TYR 93 HD2 0.09 0.01 -0.02 -0.04 7.15 7.19 1awoA9 TYR 93 HE2 0.19 0.02 -0.08 -0.04 6.85 6.94 1awoA9 ASN 94 H 0.60 0.51 0.27 -0.55 8.53 9.36 1awoA9 ASN 94 HA 0.52 0.12 0.50 -0.75 4.76 5.15 1awoA9 ASN 94 HB2 0.15 0.06 0.19 -0.04 2.88 3.24 1awoA9 ASN 94 HB3 0.20 0.00 0.09 -0.04 2.79 3.05 1awoA9 ASN 94 HD21 0.20 0.09 -0.04 -0.04 7.03 7.24 1awoA9 ASN 94 HD22 0.26 -0.34 -0.00 -0.04 7.74 7.61 1awoA9 HIS 95 H 0.34 0.66 -0.17 -0.55 8.41 8.70 1awoA9 HIS 95 HA 0.13 0.01 0.28 -0.75 4.63 4.30 1awoA9 HIS 95 HB2 0.10 0.01 0.10 -0.04 3.26 3.43 1awoA9 HIS 95 HB3 0.10 0.04 -0.15 -0.04 3.20 3.14 1awoA9 HIS 95 HD2 0.04 0.01 0.09 -0.04 6.97 7.07 1awoA9 HIS 95 HE1 0.03 -0.00 0.02 -0.04 7.75 7.75 1awoA9 ASN 96 H 0.14 0.12 -0.41 -0.55 8.53 7.84 1awoA9 ASN 96 HA -0.09 0.07 0.30 -0.75 4.76 4.29 1awoA9 ASN 96 HB2 0.00 0.34 -0.15 -0.04 2.88 3.03 1awoA9 ASN 96 HB3 0.09 -0.12 -0.15 -0.04 2.79 2.56 1awoA9 ASN 96 HD21 -0.13 0.15 0.19 -0.04 7.03 7.21 1awoA9 ASN 96 HD22 -0.04 -0.01 0.06 -0.04 7.74 7.71 1awoA9 GLY 97 H 0.01 0.22 0.04 -0.55 8.43 8.15 1awoA9 GLY 97 HA2 0.07 0.13 0.60 -0.51 4.01 4.30 1awoA9 GLY 97 HA3 0.01 0.06 0.37 -0.51 4.01 3.94 1awoA9 GLU 98 H 0.21 0.27 -0.31 -0.55 8.60 8.22 1awoA9 GLU 98 HA 0.17 0.26 1.01 -0.75 4.29 4.97 1awoA9 GLU 98 HB2 0.18 -0.00 -0.04 -0.04 2.09 2.19 1awoA9 GLU 98 HB3 0.36 -0.00 -0.01 -0.04 1.99 2.29 1awoA9 GLU 98 HG2 0.14 0.10 0.02 -0.04 2.34 2.55 1awoA9 GLU 98 HG3 0.10 0.01 -0.08 -0.04 2.34 2.33 1awoA9 TRP 99 H 0.49 0.17 0.23 -0.55 7.97 8.31 1awoA9 TRP 99 HA 0.17 0.05 0.97 -0.75 4.62 5.06 1awoA9 TRP 99 HB2 0.23 -0.02 0.01 -0.04 3.23 3.41 1awoA9 TRP 99 HB3 0.62 0.06 -0.06 -0.04 3.23 3.81 1awoA9 TRP 99 HD1 0.03 -0.12 -0.56 -0.04 7.22 6.52 1awoA9 TRP 99 HE1 -0.02 0.04 -0.04 -0.04 10.20 10.13 1awoA9 TRP 99 HE3 0.35 -0.01 -0.42 -0.04 7.59 7.48 1awoA9 TRP 99 HZ2 -0.04 0.03 -0.03 -0.04 7.44 7.35 1awoA9 TRP 99 HZ3 0.22 0.09 -0.21 -0.04 7.13 7.19 1awoA9 TRP 99 HH2 0.17 -0.00 -0.06 -0.04 7.19 7.26 1awoA9 CYS 100 H 0.27 0.60 0.29 -0.55 8.50 9.11 1awoA9 CYS 100 HA -0.02 0.05 1.15 -0.75 4.58 5.01 1awoA9 CYS 100 HB2 0.01 -0.03 0.02 -0.04 2.97 2.93 1awoA9 CYS 100 HB3 -0.10 0.24 0.14 -0.04 2.97 3.22 1awoA9 GLU 101 H -0.94 0.15 0.03 -0.55 8.60 7.30 1awoA9 GLU 101 HA -0.89 -0.03 0.68 -0.75 4.29 3.29 1awoA9 GLU 101 HB2 -1.79 -0.04 0.04 -0.04 2.09 0.26 1awoA9 GLU 101 HB3 -0.67 -0.07 0.07 -0.04 1.99 1.28 1awoA9 GLU 101 HG2 -0.50 0.29 -0.01 -0.04 2.34 2.08 1awoA9 GLU 101 HG3 -1.70 -0.08 -0.11 -0.04 2.34 0.41 1awoA9 ALA 102 H -0.20 0.39 0.40 -0.55 8.40 8.45 1awoA9 ALA 102 HA -0.17 0.13 0.92 -0.75 4.34 4.47 1awoA9 ALA 102 HB3 -0.06 0.07 -0.20 -0.04 1.41 1.18 1awoA9 GLN 103 H -0.07 0.26 0.19 -0.55 8.47 8.30 1awoA9 GLN 103 HA -0.02 0.05 1.05 -0.75 4.36 4.69 1awoA9 GLN 103 HB2 -0.02 0.13 0.18 -0.04 2.15 2.40 1awoA9 GLN 103 HB3 -0.04 -0.04 0.09 -0.04 2.02 1.99 1awoA9 GLN 103 HG2 -0.08 -0.04 0.03 -0.04 2.40 2.27 1awoA9 GLN 103 HG3 -0.05 0.01 0.06 -0.04 2.39 2.37 1awoA9 GLN 103 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.86 1awoA9 GLN 103 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.55 1awoA9 THR 104 H 0.01 0.83 0.41 -0.55 8.28 8.98 1awoA9 THR 104 HA 0.02 0.17 0.80 -0.75 4.39 4.62 1awoA9 THR 104 HB 0.03 -0.07 -0.34 -0.04 4.32 3.91 1awoA9 THR 104 HG23 0.03 -0.08 -0.14 -0.04 1.22 0.99 1awoA9 LYS 105 H 0.01 0.15 0.12 -0.55 8.42 8.15 1awoA9 LYS 105 HA 0.00 0.08 0.40 -0.75 4.32 4.05 1awoA9 LYS 105 HB2 0.01 0.04 0.06 -0.04 1.87 1.93 1awoA9 LYS 105 HB3 0.01 0.03 0.17 -0.04 1.79 1.96 1awoA9 LYS 105 HG2 0.02 -0.16 0.11 -0.04 1.46 1.38 1awoA9 LYS 105 HG3 0.01 0.05 0.02 -0.04 1.46 1.51 1awoA9 LYS 105 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 1awoA9 LYS 105 HD3 0.01 0.00 0.08 -0.04 1.68 1.73 1awoA9 LYS 105 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 1awoA9 LYS 105 HE3 0.03 -0.03 0.03 -0.04 2.99 2.97 1awoA9 ASN 106 H 0.01 0.04 -0.28 -0.55 8.53 7.77 1awoA9 ASN 106 HA 0.01 0.27 0.95 -0.75 4.76 5.23 1awoA9 ASN 106 HB2 0.01 0.00 0.24 -0.04 2.88 3.09 1awoA9 ASN 106 HB3 0.01 0.04 0.07 -0.04 2.79 2.87 1awoA9 ASN 106 HD21 0.01 0.04 -0.00 -0.04 7.03 7.04 1awoA9 ASN 106 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1awoA9 GLY 107 H 0.01 0.63 -0.13 -0.55 8.43 8.39 1awoA9 GLY 107 HA2 0.02 0.07 0.36 -0.51 4.01 3.96 1awoA9 GLY 107 HA3 0.03 0.07 0.34 -0.51 4.01 3.93 1awoA9 GLN 108 H 0.04 0.32 0.18 -0.55 8.47 8.46 1awoA9 GLN 108 HA 0.02 0.07 0.77 -0.75 4.36 4.47 1awoA9 GLN 108 HB2 0.02 -0.04 -0.09 -0.04 2.15 2.00 1awoA9 GLN 108 HB3 0.01 0.03 -0.05 -0.04 2.02 1.97 1awoA9 GLN 108 HG2 -0.03 0.01 0.05 -0.04 2.40 2.39 1awoA9 GLN 108 HG3 -0.01 0.04 0.32 -0.04 2.39 2.70 1awoA9 GLN 108 HE21 -0.03 -0.02 0.02 -0.04 6.97 6.90 1awoA9 GLN 108 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1awoA9 GLY 109 H 0.03 0.62 0.28 -0.55 8.43 8.82 1awoA9 GLY 109 HA2 0.16 0.03 0.28 -0.51 4.01 3.96 1awoA9 GLY 109 HA3 0.16 0.06 0.22 -0.51 4.01 3.95 1awoA9 TRP 110 H 0.42 0.16 -0.05 -0.55 7.97 7.95 1awoA9 TRP 110 HA 0.15 0.04 0.89 -0.75 4.62 4.94 1awoA9 TRP 110 HB2 0.13 0.22 0.06 -0.04 3.23 3.59 1awoA9 TRP 110 HB3 0.31 -0.01 -0.09 -0.04 3.23 3.40 1awoA9 TRP 110 HD1 0.05 -0.01 -0.15 -0.04 7.22 7.06 1awoA9 TRP 110 HE1 0.03 0.03 -0.08 -0.04 10.20 10.14 1awoA9 TRP 110 HE3 0.43 0.04 -0.25 -0.04 7.59 7.77 1awoA9 TRP 110 HZ2 0.05 0.05 -0.11 -0.04 7.44 7.39 1awoA9 TRP 110 HZ3 0.28 -0.07 -0.53 -0.04 7.13 6.77 1awoA9 TRP 110 HH2 0.12 -0.05 -0.17 -0.04 7.19 7.06 1awoA9 VAL 111 H 0.26 0.39 0.20 -0.55 8.24 8.55 1awoA9 VAL 111 HA 0.09 0.17 0.85 -0.75 4.13 4.49 1awoA9 VAL 111 HB -0.11 0.06 -0.02 -0.04 2.12 2.01 1awoA9 VAL 111 HG13 0.15 0.03 -0.39 -0.04 0.97 0.71 1awoA9 VAL 111 HG23 -0.07 0.03 -0.20 -0.04 0.95 0.68 1awoA9 PRO 112 HA -1.51 0.03 0.69 -0.51 4.44 3.14 1awoA9 PRO 112 HB2 -1.23 -0.09 0.05 -0.04 2.28 0.97 1awoA9 PRO 112 HB3 -3.43 0.08 0.11 -0.04 2.02 -1.26 1awoA9 PRO 112 HG2 -1.59 0.05 0.06 -0.04 2.03 0.51 1awoA9 PRO 112 HG3 -1.25 0.06 0.05 -0.04 2.03 0.85 1awoA9 PRO 112 HD2 -1.78 0.16 0.18 -0.04 3.68 2.19 1awoA9 PRO 112 HD3 -0.99 0.17 0.16 -0.04 3.65 2.95 1awoA9 SER 113 H -0.50 0.28 0.29 -0.55 8.46 7.98 1awoA9 SER 113 HA -0.14 0.14 0.51 -0.75 4.49 4.24 1awoA9 SER 113 HB2 -0.09 0.09 0.01 -0.04 3.95 3.91 1awoA9 SER 113 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.86 1awoA9 ASN 114 H -0.43 0.00 -0.23 -0.55 8.53 7.32 1awoA9 ASN 114 HA -0.07 0.16 0.44 -0.75 4.76 4.54 1awoA9 ASN 114 HB2 -0.03 0.04 0.07 -0.04 2.88 2.92 1awoA9 ASN 114 HB3 -0.15 0.02 0.09 -0.04 2.79 2.71 1awoA9 ASN 114 HD21 -0.20 0.04 0.02 -0.04 7.03 6.85 1awoA9 ASN 114 HD22 -0.47 -0.02 -0.01 -0.04 7.74 7.21 1awoA9 TYR 115 H -0.14 0.19 -0.55 -0.55 8.29 7.23 1awoA9 TYR 115 HA -0.03 0.18 0.78 -0.75 4.56 4.74 1awoA9 TYR 115 HB2 -0.44 0.05 -0.02 -0.04 3.06 2.61 1awoA9 TYR 115 HB3 -0.12 0.04 -0.15 -0.04 2.98 2.72 1awoA9 TYR 115 HD2 0.04 -0.02 -0.38 -0.04 7.15 6.75 1awoA9 TYR 115 HE2 0.12 -0.11 0.00 -0.04 6.85 6.82 1awoA9 ILE 116 H -0.03 0.16 -0.27 -0.55 8.25 7.55 1awoA9 ILE 116 HA 0.03 0.03 1.00 -0.75 4.18 4.49 1awoA9 ILE 116 HB -0.02 -0.06 -0.07 -0.04 1.89 1.70 1awoA9 ILE 116 HG12 0.03 0.02 -0.21 -0.04 1.49 1.28 1awoA9 ILE 116 HG13 -0.01 -0.12 -0.80 -0.04 1.21 0.23 1awoA9 ILE 116 HG23 0.08 0.01 -0.29 -0.04 0.93 0.69 1awoA9 ILE 116 HD13 -0.08 -0.01 -0.28 -0.04 0.88 0.47 1awoA9 THR 117 H -0.00 0.40 0.35 -0.55 8.28 8.48 1awoA9 THR 117 HA -0.15 0.20 0.91 -0.75 4.39 4.59 1awoA9 THR 117 HB -0.05 0.04 0.00 -0.04 4.32 4.27 1awoA9 THR 117 HG23 -0.04 -0.00 0.02 -0.04 1.22 1.15 1awoA9 PRO 118 HA 0.20 0.04 0.56 -0.51 4.44 4.73 1awoA9 PRO 118 HB2 -0.02 -0.14 0.07 -0.04 2.28 2.15 1awoA9 PRO 118 HB3 -0.62 -0.00 0.04 -0.04 2.02 1.40 1awoA9 PRO 118 HG2 -0.16 0.09 0.05 -0.04 2.03 1.97 1awoA9 PRO 118 HG3 -0.42 0.04 0.06 -0.04 2.03 1.67 1awoA9 PRO 118 HD2 -0.15 0.16 0.21 -0.04 3.68 3.86 1awoA9 PRO 118 HD3 -0.34 0.18 0.23 -0.04 3.65 3.68 1awoA9 VAL 119 H 0.19 0.33 0.24 -0.55 8.24 8.45 1awoA9 VAL 119 HA 0.03 0.17 0.64 -0.75 4.13 4.21 1awoA9 VAL 119 HB 0.07 -0.01 0.16 -0.04 2.12 2.30 1awoA9 VAL 119 HG13 0.02 -0.02 0.10 -0.04 0.97 1.04 1awoA9 VAL 119 HG23 0.06 -0.05 -0.00 -0.04 0.95 0.92 1awoA9 SER 120 H 0.03 -0.06 -0.52 -0.55 8.46 7.36 1awoA9 SER 120 HA 0.02 0.17 0.34 -0.75 4.49 4.27 1awoA9 SER 120 HB2 0.03 -0.03 0.01 -0.04 3.95 3.91 1awoA9 SER 120 HB3 -0.02 0.01 0.01 -0.04 3.93 3.90