============================================================================= 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 4.349 3.825 -0.050 -99.200 -91.000 TYR 7 0.840 16.232 14.796 -4.060 -99.200 -91.000 PHE 9 1.000 16.969 11.317 7.226 -99.200 -91.000 TYR 30 0.840 2.972 5.843 5.150 -99.200 -91.000 HIS 32 0.900 -1.980 6.543 13.114 -99.200 -91.000 TRP 36 1.040 8.314 13.847 9.039 -99.200 -91.000 TRP6 36 1.020 10.659 13.778 9.130 -99.200 -91.000 TRP 47 1.040 9.823 7.273 12.900 -99.200 -91.000 TRP6 47 1.020 7.745 7.847 11.970 -99.200 -91.000 TYR 52 0.840 14.249 14.966 2.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA16 SER 64 H 0.04 0.39 0.17 -0.55 8.46 8.51 1awoA16 SER 64 HA -0.17 -0.03 0.13 -0.75 4.49 3.67 1awoA16 SER 64 HB2 -0.15 0.01 0.03 -0.04 3.95 3.79 1awoA16 SER 64 HB3 -0.58 -0.02 -0.09 -0.04 3.93 3.19 1awoA16 LEU 65 H -0.41 0.14 0.09 -0.55 8.37 7.65 1awoA16 LEU 65 HA -0.21 0.25 1.01 -0.75 4.35 4.64 1awoA16 LEU 65 HB2 -0.14 -0.04 0.12 -0.04 1.64 1.53 1awoA16 LEU 65 HB3 -0.08 0.07 -0.01 -0.04 1.64 1.57 1awoA16 LEU 65 HG -0.05 0.01 -0.04 -0.04 1.64 1.52 1awoA16 LEU 65 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 1awoA16 LEU 65 HD23 -0.09 -0.04 -0.25 -0.04 0.89 0.47 1awoA16 PHE 66 H 0.19 0.20 0.19 -0.55 8.34 8.37 1awoA16 PHE 66 HA 0.02 0.05 1.06 -0.75 4.62 4.99 1awoA16 PHE 66 HB2 0.02 -0.07 -0.12 -0.04 3.15 2.94 1awoA16 PHE 66 HB3 0.03 0.12 -0.46 -0.04 3.06 2.72 1awoA16 PHE 66 HD2 0.07 -0.01 -0.09 -0.04 7.28 7.20 1awoA16 PHE 66 HE2 0.11 0.08 -0.11 -0.04 7.38 7.42 1awoA16 PHE 66 HZ 0.04 0.02 -0.12 -0.04 7.32 7.22 1awoA16 VAL 67 H 0.12 0.70 0.32 -0.55 8.24 8.83 1awoA16 VAL 67 HA 0.06 0.50 1.13 -0.75 4.13 5.07 1awoA16 VAL 67 HB 0.02 0.01 0.09 -0.04 2.12 2.20 1awoA16 VAL 67 HG13 0.02 -0.00 -0.20 -0.04 0.97 0.75 1awoA16 VAL 67 HG23 0.01 0.04 -0.18 -0.04 0.95 0.78 1awoA16 ALA 68 H 0.04 0.19 0.25 -0.55 8.40 8.33 1awoA16 ALA 68 HA 0.06 -0.02 0.59 -0.75 4.34 4.22 1awoA16 ALA 68 HB3 0.07 0.03 -0.01 -0.04 1.41 1.46 1awoA16 LEU 69 H 0.06 0.67 0.53 -0.55 8.37 9.08 1awoA16 LEU 69 HA -0.07 0.04 0.57 -0.75 4.35 4.13 1awoA16 LEU 69 HB2 0.03 0.03 -0.18 -0.04 1.64 1.48 1awoA16 LEU 69 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 1awoA16 LEU 69 HG -0.05 -0.00 -0.01 -0.04 1.64 1.54 1awoA16 LEU 69 HD13 0.02 0.01 -0.12 -0.04 0.93 0.79 1awoA16 LEU 69 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 1awoA16 TYR 70 H 0.16 0.31 0.23 -0.55 8.29 8.44 1awoA16 TYR 70 HA -0.01 0.14 0.92 -0.75 4.56 4.85 1awoA16 TYR 70 HB2 -0.25 -0.01 0.14 -0.04 3.06 2.90 1awoA16 TYR 70 HB3 -0.06 0.06 0.08 -0.04 2.98 3.01 1awoA16 TYR 70 HD2 -0.15 -0.02 0.02 -0.04 7.15 6.96 1awoA16 TYR 70 HE2 -0.09 0.00 -0.01 -0.04 6.85 6.71 1awoA16 ASP 71 H 0.20 0.06 0.11 -0.55 8.40 8.23 1awoA16 ASP 71 HA 0.16 0.09 0.16 -0.75 4.63 4.29 1awoA16 ASP 71 HB2 0.13 0.20 0.18 -0.04 2.71 3.18 1awoA16 ASP 71 HB3 0.10 -0.18 0.18 -0.04 2.70 2.76 1awoA16 PHE 72 H 0.24 0.47 0.19 -0.55 8.34 8.68 1awoA16 PHE 72 HA 0.08 0.13 1.01 -0.75 4.62 5.09 1awoA16 PHE 72 HB2 0.05 -0.01 0.03 -0.04 3.15 3.18 1awoA16 PHE 72 HB3 0.04 -0.16 0.44 -0.04 3.06 3.34 1awoA16 PHE 72 HD2 -0.00 -0.01 -0.15 -0.04 7.28 7.07 1awoA16 PHE 72 HE2 0.03 -0.04 0.01 -0.04 7.38 7.35 1awoA16 PHE 72 HZ 0.20 0.02 0.02 -0.04 7.32 7.51 1awoA16 VAL 73 H -0.11 0.14 0.11 -0.55 8.24 7.84 1awoA16 VAL 73 HA 0.17 0.23 0.82 -0.75 4.13 4.59 1awoA16 VAL 73 HB 0.08 0.02 -0.15 -0.04 2.12 2.03 1awoA16 VAL 73 HG13 0.02 0.00 -0.10 -0.04 0.97 0.86 1awoA16 VAL 73 HG23 0.05 0.01 0.10 -0.04 0.95 1.07 1awoA16 ALA 74 H -0.07 0.00 0.02 -0.55 8.40 7.81 1awoA16 ALA 74 HA -0.01 0.11 0.52 -0.75 4.34 4.21 1awoA16 ALA 74 HB3 -0.21 0.01 0.09 -0.04 1.41 1.26 1awoA16 SER 75 H 0.08 0.22 0.20 -0.55 8.46 8.42 1awoA16 SER 75 HA 0.11 0.19 0.61 -0.75 4.49 4.65 1awoA16 SER 75 HB2 0.06 0.09 -0.25 -0.04 3.95 3.81 1awoA16 SER 75 HB3 0.04 -0.03 -0.05 -0.04 3.93 3.85 1awoA16 GLY 76 H 0.04 0.18 0.14 -0.55 8.43 8.25 1awoA16 GLY 76 HA2 0.01 -0.01 0.30 -0.51 4.01 3.80 1awoA16 GLY 76 HA3 0.01 0.11 0.91 -0.51 4.01 4.54 1awoA16 ASP 77 H -0.03 0.07 0.10 -0.55 8.40 7.99 1awoA16 ASP 77 HA -0.03 0.04 0.29 -0.75 4.63 4.17 1awoA16 ASP 77 HB2 -0.10 -0.10 0.16 -0.04 2.71 2.63 1awoA16 ASP 77 HB3 -0.08 -0.00 0.13 -0.04 2.70 2.71 1awoA16 ASN 78 H -0.05 0.04 0.12 -0.55 8.53 8.09 1awoA16 ASN 78 HA 0.01 0.05 0.37 -0.75 4.76 4.44 1awoA16 ASN 78 HB2 -0.04 -0.05 0.12 -0.04 2.88 2.86 1awoA16 ASN 78 HB3 0.08 -0.04 -0.06 -0.04 2.79 2.74 1awoA16 ASN 78 HD21 -0.04 -0.07 0.11 -0.04 7.03 6.99 1awoA16 ASN 78 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 1awoA16 THR 79 H 0.01 0.24 0.28 -0.55 8.28 8.25 1awoA16 THR 79 HA 0.02 0.10 0.68 -0.75 4.39 4.43 1awoA16 THR 79 HB 0.07 0.18 -0.26 -0.04 4.32 4.27 1awoA16 THR 79 HG23 -0.05 -0.01 -0.33 -0.04 1.22 0.79 1awoA16 LEU 80 H -1.01 0.28 0.10 -0.55 8.37 7.19 1awoA16 LEU 80 HA -0.21 0.20 0.83 -0.75 4.35 4.41 1awoA16 LEU 80 HB2 -0.22 -0.15 -0.40 -0.04 1.64 0.83 1awoA16 LEU 80 HB3 -0.37 0.01 -0.18 -0.04 1.64 1.06 1awoA16 LEU 80 HG -0.11 0.12 -0.66 -0.04 1.64 0.95 1awoA16 LEU 80 HD13 -0.11 0.01 -0.41 -0.04 0.93 0.38 1awoA16 LEU 80 HD23 -0.10 -0.00 -0.43 -0.04 0.89 0.32 1awoA16 SER 81 H -0.11 0.20 0.03 -0.55 8.46 8.03 1awoA16 SER 81 HA 0.07 0.18 0.90 -0.75 4.49 4.89 1awoA16 SER 81 HB2 0.01 -0.04 0.17 -0.04 3.95 4.05 1awoA16 SER 81 HB3 0.07 0.09 0.07 -0.04 3.93 4.12 1awoA16 ILE 82 H 0.13 0.18 0.22 -0.55 8.25 8.23 1awoA16 ILE 82 HA 0.03 0.19 0.76 -0.75 4.18 4.41 1awoA16 ILE 82 HB 0.05 0.11 -0.03 -0.04 1.89 1.97 1awoA16 ILE 82 HG12 -0.02 0.03 -0.32 -0.04 1.49 1.13 1awoA16 ILE 82 HG13 -0.06 -0.13 -0.90 -0.04 1.21 0.08 1awoA16 ILE 82 HG23 0.00 0.02 -0.02 -0.04 0.93 0.88 1awoA16 ILE 82 HD13 0.08 0.08 -0.16 -0.04 0.88 0.84 1awoA16 THR 83 H 0.04 0.17 0.12 -0.55 8.28 8.06 1awoA16 THR 83 HA 0.07 0.11 0.95 -0.75 4.39 4.77 1awoA16 THR 83 HB 0.03 0.04 0.01 -0.04 4.32 4.36 1awoA16 THR 83 HG23 0.03 0.02 0.05 -0.04 1.22 1.28 1awoA16 LYS 84 H 0.04 0.06 0.07 -0.55 8.42 8.04 1awoA16 LYS 84 HA 0.03 0.20 0.23 -0.75 4.32 4.03 1awoA16 LYS 84 HB2 -0.07 0.19 0.10 -0.04 1.87 2.05 1awoA16 LYS 84 HB3 0.00 -0.14 -0.11 -0.04 1.79 1.49 1awoA16 LYS 84 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1awoA16 LYS 84 HG3 -0.04 0.07 0.01 -0.04 1.46 1.45 1awoA16 LYS 84 HD2 0.07 -0.19 0.11 -0.04 1.69 1.64 1awoA16 LYS 84 HD3 0.05 -0.02 0.10 -0.04 1.68 1.77 1awoA16 LYS 84 HE2 0.06 0.01 0.04 -0.04 2.99 3.06 1awoA16 LYS 84 HE3 0.01 0.05 0.03 -0.04 2.99 3.03 1awoA16 GLY 85 H -0.03 0.39 0.14 -0.55 8.43 8.39 1awoA16 GLY 85 HA2 -0.02 0.06 0.34 -0.51 4.01 3.89 1awoA16 GLY 85 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.80 1awoA16 GLU 86 H 0.01 0.05 -0.77 -0.55 8.60 7.34 1awoA16 GLU 86 HA 0.00 0.21 0.90 -0.75 4.29 4.66 1awoA16 GLU 86 HB2 0.02 0.18 -0.31 -0.04 2.09 1.93 1awoA16 GLU 86 HB3 0.02 -0.03 -0.11 -0.04 1.99 1.83 1awoA16 GLU 86 HG2 0.01 -0.06 0.02 -0.04 2.34 2.28 1awoA16 GLU 86 HG3 0.01 -0.15 0.13 -0.04 2.34 2.29 1awoA16 LYS 87 H 0.01 0.13 0.08 -0.55 8.42 8.08 1awoA16 LYS 87 HA 0.01 0.09 0.43 -0.75 4.32 4.10 1awoA16 LYS 87 HB2 0.00 -0.05 0.26 -0.04 1.87 2.04 1awoA16 LYS 87 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 1awoA16 LYS 87 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 1awoA16 LYS 87 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 1awoA16 LYS 87 HD2 0.00 -0.05 0.14 -0.04 1.69 1.74 1awoA16 LYS 87 HD3 0.00 -0.00 0.09 -0.04 1.68 1.72 1awoA16 LYS 87 HE2 0.00 0.03 0.04 -0.04 2.99 3.02 1awoA16 LYS 87 HE3 0.00 0.03 0.07 -0.04 2.99 3.05 1awoA16 LEU 88 H 0.02 0.46 0.28 -0.55 8.37 8.58 1awoA16 LEU 88 HA 0.01 0.19 0.88 -0.75 4.35 4.67 1awoA16 LEU 88 HB2 0.03 0.07 0.04 -0.04 1.64 1.73 1awoA16 LEU 88 HB3 0.03 -0.07 0.08 -0.04 1.64 1.64 1awoA16 LEU 88 HG 0.01 0.09 -0.13 -0.04 1.64 1.58 1awoA16 LEU 88 HD13 0.04 -0.07 -0.18 -0.04 0.93 0.69 1awoA16 LEU 88 HD23 0.05 0.00 -0.18 -0.04 0.89 0.71 1awoA16 ARG 89 H 0.01 0.24 0.02 -0.55 8.46 8.18 1awoA16 ARG 89 HA 0.09 0.56 1.18 -0.75 4.34 5.41 1awoA16 ARG 89 HB2 0.03 -0.00 0.01 -0.04 1.90 1.90 1awoA16 ARG 89 HB3 0.06 0.00 0.10 -0.04 1.80 1.92 1awoA16 ARG 89 HG2 0.02 -0.10 -0.43 -0.04 1.67 1.12 1awoA16 ARG 89 HG3 0.01 -0.01 -0.08 -0.04 1.67 1.55 1awoA16 ARG 89 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1awoA16 ARG 89 HD3 0.01 -0.00 -0.11 -0.04 3.22 3.08 1awoA16 VAL 90 H 0.18 0.13 0.11 -0.55 8.24 8.10 1awoA16 VAL 90 HA -0.09 0.08 0.46 -0.75 4.13 3.82 1awoA16 VAL 90 HB 0.00 -0.05 0.02 -0.04 2.12 2.05 1awoA16 VAL 90 HG13 -0.40 0.02 -0.21 -0.04 0.97 0.33 1awoA16 VAL 90 HG23 -0.25 -0.01 -0.22 -0.04 0.95 0.43 1awoA16 LEU 91 H -0.11 0.36 0.38 -0.55 8.37 8.46 1awoA16 LEU 91 HA 0.06 0.21 0.97 -0.75 4.35 4.84 1awoA16 LEU 91 HB2 -0.06 -0.02 0.12 -0.04 1.64 1.64 1awoA16 LEU 91 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.53 1awoA16 LEU 91 HG 0.01 0.07 -0.11 -0.04 1.64 1.56 1awoA16 LEU 91 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1awoA16 LEU 91 HD23 0.03 0.00 0.06 -0.04 0.89 0.94 1awoA16 GLY 92 H -0.16 0.32 0.32 -0.55 8.43 8.37 1awoA16 GLY 92 HA2 0.11 0.23 0.91 -0.51 4.01 4.76 1awoA16 GLY 92 HA3 -0.05 0.03 0.35 -0.51 4.01 3.84 1awoA16 TYR 93 H 0.22 0.28 0.22 -0.55 8.29 8.46 1awoA16 TYR 93 HA -0.01 0.12 1.03 -0.75 4.56 4.95 1awoA16 TYR 93 HB2 0.09 0.06 -0.02 -0.04 3.06 3.15 1awoA16 TYR 93 HB3 0.14 -0.15 0.02 -0.04 2.98 2.95 1awoA16 TYR 93 HD2 0.00 -0.13 -0.30 -0.04 7.15 6.68 1awoA16 TYR 93 HE2 -0.17 0.04 -0.16 -0.04 6.85 6.51 1awoA16 ASN 94 H 0.43 0.22 0.26 -0.55 8.53 8.90 1awoA16 ASN 94 HA 0.50 0.18 0.55 -0.75 4.76 5.23 1awoA16 ASN 94 HB2 0.37 -0.17 0.33 -0.04 2.88 3.36 1awoA16 ASN 94 HB3 0.23 0.05 0.11 -0.04 2.79 3.14 1awoA16 ASN 94 HD21 0.27 -0.18 0.09 -0.04 7.03 7.18 1awoA16 ASN 94 HD22 -0.06 0.10 -0.03 -0.04 7.74 7.71 1awoA16 HIS 95 H 0.30 -0.22 0.18 -0.55 8.41 8.12 1awoA16 HIS 95 HA 0.11 0.05 0.26 -0.75 4.63 4.30 1awoA16 HIS 95 HB2 0.09 -0.00 -0.39 -0.04 3.26 2.92 1awoA16 HIS 95 HB3 0.06 -0.00 0.22 -0.04 3.20 3.44 1awoA16 HIS 95 HD2 0.04 -0.03 0.06 -0.04 6.97 7.00 1awoA16 HIS 95 HE1 0.07 -0.03 0.02 -0.04 7.75 7.76 1awoA16 ASN 96 H 0.20 -0.23 0.22 -0.55 8.53 8.18 1awoA16 ASN 96 HA 0.07 0.15 0.32 -0.75 4.76 4.55 1awoA16 ASN 96 HB2 0.10 0.26 -0.18 -0.04 2.88 3.02 1awoA16 ASN 96 HB3 0.11 -0.06 -0.01 -0.04 2.79 2.78 1awoA16 ASN 96 HD21 0.08 -0.02 0.09 -0.04 7.03 7.14 1awoA16 ASN 96 HD22 0.05 0.02 0.04 -0.04 7.74 7.81 1awoA16 GLY 97 H 0.16 0.02 0.16 -0.55 8.43 8.23 1awoA16 GLY 97 HA2 0.21 0.01 0.34 -0.51 4.01 4.05 1awoA16 GLY 97 HA3 0.11 0.14 0.37 -0.51 4.01 4.12 1awoA16 GLU 98 H 0.25 -0.16 -0.05 -0.55 8.60 8.10 1awoA16 GLU 98 HA 0.20 0.34 1.05 -0.75 4.29 5.12 1awoA16 GLU 98 HB2 0.23 -0.15 -0.02 -0.04 2.09 2.11 1awoA16 GLU 98 HB3 0.42 -0.00 0.02 -0.04 1.99 2.38 1awoA16 GLU 98 HG2 0.20 0.07 0.08 -0.04 2.34 2.64 1awoA16 GLU 98 HG3 0.14 0.13 -0.09 -0.04 2.34 2.48 1awoA16 TRP 99 H 0.48 0.06 0.23 -0.55 7.97 8.19 1awoA16 TRP 99 HA 0.12 0.03 1.03 -0.75 4.62 5.05 1awoA16 TRP 99 HB2 0.24 -0.02 -0.02 -0.04 3.23 3.38 1awoA16 TRP 99 HB3 0.58 0.09 -0.10 -0.04 3.23 3.75 1awoA16 TRP 99 HD1 0.05 -0.16 -0.51 -0.04 7.22 6.57 1awoA16 TRP 99 HE1 0.01 0.05 -0.04 -0.04 10.20 10.18 1awoA16 TRP 99 HE3 0.35 -0.04 -0.40 -0.04 7.59 7.46 1awoA16 TRP 99 HZ2 -0.03 0.03 -0.01 -0.04 7.44 7.39 1awoA16 TRP 99 HZ3 0.25 0.08 -0.15 -0.04 7.13 7.27 1awoA16 TRP 99 HH2 -0.02 0.03 -0.01 -0.04 7.19 7.15 1awoA16 CYS 100 H 0.16 0.86 0.33 -0.55 8.50 9.30 1awoA16 CYS 100 HA -0.43 0.01 1.02 -0.75 4.58 4.42 1awoA16 CYS 100 HB2 -0.48 0.03 -0.05 -0.04 2.97 2.43 1awoA16 CYS 100 HB3 -1.00 0.21 0.08 -0.04 2.97 2.21 1awoA16 GLU 101 H -1.02 0.20 -0.06 -0.55 8.60 7.19 1awoA16 GLU 101 HA -1.27 0.01 0.71 -0.75 4.29 2.99 1awoA16 GLU 101 HB2 -2.31 -0.02 -0.02 -0.04 2.09 -0.31 1awoA16 GLU 101 HB3 -0.71 -0.08 0.04 -0.04 1.99 1.21 1awoA16 GLU 101 HG2 -0.58 0.21 -0.03 -0.04 2.34 1.90 1awoA16 GLU 101 HG3 -1.62 -0.05 -0.07 -0.04 2.34 0.55 1awoA16 ALA 102 H -0.37 0.47 0.35 -0.55 8.40 8.31 1awoA16 ALA 102 HA -0.18 0.10 0.92 -0.75 4.34 4.43 1awoA16 ALA 102 HB3 -0.12 0.03 -0.22 -0.04 1.41 1.06 1awoA16 GLN 103 H -0.08 0.29 0.19 -0.55 8.47 8.33 1awoA16 GLN 103 HA -0.07 0.09 1.10 -0.75 4.36 4.72 1awoA16 GLN 103 HB2 -0.04 0.00 0.03 -0.04 2.15 2.09 1awoA16 GLN 103 HB3 -0.04 0.15 0.13 -0.04 2.02 2.23 1awoA16 GLN 103 HG2 -0.05 0.02 -0.03 -0.04 2.40 2.29 1awoA16 GLN 103 HG3 -0.10 -0.04 -0.57 -0.04 2.39 1.63 1awoA16 GLN 103 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.87 1awoA16 GLN 103 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.58 1awoA16 THR 104 H -0.04 0.73 0.13 -0.55 8.28 8.56 1awoA16 THR 104 HA -0.02 0.21 0.88 -0.75 4.39 4.70 1awoA16 THR 104 HB -0.03 -0.09 -0.26 -0.04 4.32 3.90 1awoA16 THR 104 HG23 -0.01 0.01 -0.23 -0.04 1.22 0.94 1awoA16 LYS 105 H -0.01 0.19 0.16 -0.55 8.42 8.21 1awoA16 LYS 105 HA -0.01 0.07 0.35 -0.75 4.32 3.98 1awoA16 LYS 105 HB2 -0.00 0.03 0.10 -0.04 1.87 1.95 1awoA16 LYS 105 HB3 -0.00 0.02 0.17 -0.04 1.79 1.93 1awoA16 LYS 105 HG2 -0.00 -0.13 -0.01 -0.04 1.46 1.28 1awoA16 LYS 105 HG3 -0.00 0.03 -0.03 -0.04 1.46 1.42 1awoA16 LYS 105 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 1awoA16 LYS 105 HD3 -0.00 0.02 0.14 -0.04 1.68 1.80 1awoA16 LYS 105 HE2 -0.00 -0.05 -0.00 -0.04 2.99 2.89 1awoA16 LYS 105 HE3 0.00 0.03 0.01 -0.04 2.99 3.00 1awoA16 ASN 106 H -0.01 -0.04 -0.70 -0.55 8.53 7.23 1awoA16 ASN 106 HA -0.01 0.21 0.82 -0.75 4.76 5.03 1awoA16 ASN 106 HB2 -0.00 -0.06 0.02 -0.04 2.88 2.79 1awoA16 ASN 106 HB3 -0.00 -0.00 0.22 -0.04 2.79 2.96 1awoA16 ASN 106 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.90 1awoA16 ASN 106 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67 1awoA16 GLY 107 H -0.01 0.71 0.12 -0.55 8.43 8.69 1awoA16 GLY 107 HA2 -0.01 0.06 0.37 -0.51 4.01 3.92 1awoA16 GLY 107 HA3 -0.02 0.10 0.51 -0.51 4.01 4.09 1awoA16 GLN 108 H -0.02 0.33 0.28 -0.55 8.47 8.52 1awoA16 GLN 108 HA -0.05 0.04 0.85 -0.75 4.36 4.45 1awoA16 GLN 108 HB2 -0.01 -0.04 -0.05 -0.04 2.15 2.01 1awoA16 GLN 108 HB3 -0.01 0.02 0.04 -0.04 2.02 2.02 1awoA16 GLN 108 HG2 -0.04 0.01 0.08 -0.04 2.40 2.40 1awoA16 GLN 108 HG3 -0.04 0.10 0.31 -0.04 2.39 2.72 1awoA16 GLN 108 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.90 1awoA16 GLN 108 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.60 1awoA16 GLY 109 H -0.06 0.49 0.32 -0.55 8.43 8.63 1awoA16 GLY 109 HA2 0.05 -0.02 0.23 -0.51 4.01 3.77 1awoA16 GLY 109 HA3 -0.06 0.19 0.17 -0.51 4.01 3.80 1awoA16 TRP 110 H 0.20 0.14 -0.12 -0.55 7.97 7.64 1awoA16 TRP 110 HA 0.03 0.09 0.91 -0.75 4.62 4.90 1awoA16 TRP 110 HB2 0.01 0.07 -0.07 -0.04 3.23 3.20 1awoA16 TRP 110 HB3 0.20 0.00 -0.11 -0.04 3.23 3.28 1awoA16 TRP 110 HD1 -0.02 -0.02 -0.21 -0.04 7.22 6.93 1awoA16 TRP 110 HE1 -0.02 0.04 -0.09 -0.04 10.20 10.08 1awoA16 TRP 110 HE3 0.34 0.01 -0.27 -0.04 7.59 7.64 1awoA16 TRP 110 HZ2 -0.01 0.09 -0.11 -0.04 7.44 7.37 1awoA16 TRP 110 HZ3 0.18 -0.15 -0.66 -0.04 7.13 6.46 1awoA16 TRP 110 HH2 0.05 0.03 -0.48 -0.04 7.19 6.75 1awoA16 VAL 111 H 0.40 0.39 0.14 -0.55 8.24 8.62 1awoA16 VAL 111 HA 0.52 0.11 0.57 -0.75 4.13 4.57 1awoA16 VAL 111 HB 0.05 0.11 -0.18 -0.04 2.12 2.06 1awoA16 VAL 111 HG13 -0.07 -0.02 -0.19 -0.04 0.97 0.65 1awoA16 VAL 111 HG23 0.14 0.04 -0.11 -0.04 0.95 0.98 1awoA16 PRO 112 HA -0.92 0.01 0.74 -0.51 4.44 3.76 1awoA16 PRO 112 HB2 -0.85 -0.11 0.11 -0.04 2.28 1.40 1awoA16 PRO 112 HB3 -3.07 0.10 0.15 -0.04 2.02 -0.84 1awoA16 PRO 112 HG2 -0.99 0.03 0.11 -0.04 2.03 1.13 1awoA16 PRO 112 HG3 -1.55 0.10 0.09 -0.04 2.03 0.62 1awoA16 PRO 112 HD2 -0.27 0.16 0.21 -0.04 3.68 3.74 1awoA16 PRO 112 HD3 -0.21 0.17 0.18 -0.04 3.65 3.75 1awoA16 SER 113 H -0.30 0.34 0.26 -0.55 8.46 8.22 1awoA16 SER 113 HA -0.16 0.12 0.41 -0.75 4.49 4.10 1awoA16 SER 113 HB2 -0.09 -0.03 -0.07 -0.04 3.95 3.71 1awoA16 SER 113 HB3 -0.05 0.10 -0.09 -0.04 3.93 3.85 1awoA16 ASN 114 H -0.22 -0.02 -0.34 -0.55 8.53 7.41 1awoA16 ASN 114 HA -0.02 0.16 0.44 -0.75 4.76 4.58 1awoA16 ASN 114 HB2 -0.10 -0.07 0.10 -0.04 2.88 2.77 1awoA16 ASN 114 HB3 0.12 0.03 -0.09 -0.04 2.79 2.81 1awoA16 ASN 114 HD21 -0.05 0.02 0.05 -0.04 7.03 7.01 1awoA16 ASN 114 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 1awoA16 TYR 115 H 0.11 0.21 -0.30 -0.55 8.29 7.76 1awoA16 TYR 115 HA 0.02 0.14 0.71 -0.75 4.56 4.68 1awoA16 TYR 115 HB2 -0.12 0.11 0.07 -0.04 3.06 3.08 1awoA16 TYR 115 HB3 0.01 0.06 0.08 -0.04 2.98 3.09 1awoA16 TYR 115 HD2 -0.14 0.01 -0.11 -0.04 7.15 6.87 1awoA16 TYR 115 HE2 -0.19 -0.00 -0.01 -0.04 6.85 6.61 1awoA16 ILE 116 H 0.02 0.21 -0.56 -0.55 8.25 7.37 1awoA16 ILE 116 HA 0.05 -0.01 1.05 -0.75 4.18 4.51 1awoA16 ILE 116 HB -0.07 -0.06 -0.07 -0.04 1.89 1.65 1awoA16 ILE 116 HG12 0.04 0.01 -0.27 -0.04 1.49 1.23 1awoA16 ILE 116 HG13 0.03 -0.05 -0.40 -0.04 1.21 0.74 1awoA16 ILE 116 HG23 0.04 0.02 -0.42 -0.04 0.93 0.52 1awoA16 ILE 116 HD13 -0.10 -0.05 -0.34 -0.04 0.88 0.36 1awoA16 THR 117 H 0.08 0.92 0.32 -0.55 8.28 9.04 1awoA16 THR 117 HA 0.09 0.18 0.87 -0.75 4.39 4.77 1awoA16 THR 117 HB 0.04 0.02 -0.02 -0.04 4.32 4.31 1awoA16 THR 117 HG23 0.02 0.00 -0.03 -0.04 1.22 1.17 1awoA16 PRO 118 HA 0.25 0.09 0.57 -0.51 4.44 4.85 1awoA16 PRO 118 HB2 0.05 -0.22 0.09 -0.04 2.28 2.15 1awoA16 PRO 118 HB3 0.34 0.06 0.06 -0.04 2.02 2.43 1awoA16 PRO 118 HG2 0.09 0.01 0.05 -0.04 2.03 2.14 1awoA16 PRO 118 HG3 0.18 0.08 0.06 -0.04 2.03 2.31 1awoA16 PRO 118 HD2 0.09 0.13 0.21 -0.04 3.68 4.07 1awoA16 PRO 118 HD3 0.15 0.21 0.22 -0.04 3.65 4.19 1awoA16 VAL 119 H -0.13 0.28 0.27 -0.55 8.24 8.11 1awoA16 VAL 119 HA -0.02 0.20 0.80 -0.75 4.13 4.36 1awoA16 VAL 119 HB -0.11 0.06 0.21 -0.04 2.12 2.23 1awoA16 VAL 119 HG13 -0.04 -0.01 0.09 -0.04 0.97 0.96 1awoA16 VAL 119 HG23 -0.04 -0.05 -0.12 -0.04 0.95 0.70 1awoA16 SER 120 H -0.03 -0.01 -0.25 -0.55 8.46 7.63 1awoA16 SER 120 HA -0.02 0.31 0.80 -0.75 4.49 4.82 1awoA16 SER 120 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 1awoA16 SER 120 HB3 -0.05 -0.03 -0.06 -0.04 3.93 3.76