============================================================================= 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 6.870 2.270 1.811 -99.200 -91.000 TYR 7 0.840 18.250 13.611 -2.089 -99.200 -91.000 PHE 9 1.000 23.655 4.909 4.372 -99.200 -91.000 TYR 30 0.840 7.376 1.136 7.315 -99.200 -91.000 HIS 32 0.900 10.437 -0.540 17.135 -99.200 -91.000 TRP 36 1.040 15.796 4.860 11.239 -99.200 -91.000 TRP6 36 1.020 17.740 4.709 9.929 -99.200 -91.000 TRP 47 1.040 17.561 -2.057 10.456 -99.200 -91.000 TRP6 47 1.020 15.314 -1.461 10.789 -99.200 -91.000 TYR 52 0.840 19.141 10.357 4.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA10 SER 64 H -0.18 0.37 0.19 -0.55 8.46 8.29 1awoA10 SER 64 HA -0.12 -0.04 0.17 -0.75 4.49 3.74 1awoA10 SER 64 HB2 -0.12 0.04 0.08 -0.04 3.95 3.91 1awoA10 SER 64 HB3 -0.22 -0.03 0.00 -0.04 3.93 3.64 1awoA10 LEU 65 H -0.18 0.06 0.12 -0.55 8.37 7.83 1awoA10 LEU 65 HA -0.26 0.28 0.80 -0.75 4.35 4.41 1awoA10 LEU 65 HB2 -0.06 -0.04 0.06 -0.04 1.64 1.56 1awoA10 LEU 65 HB3 0.02 0.06 0.10 -0.04 1.64 1.77 1awoA10 LEU 65 HG 0.01 0.02 -0.02 -0.04 1.64 1.60 1awoA10 LEU 65 HD13 0.07 0.04 -0.04 -0.04 0.93 0.96 1awoA10 LEU 65 HD23 -0.04 -0.02 -0.06 -0.04 0.89 0.72 1awoA10 PHE 66 H 0.31 0.15 0.23 -0.55 8.34 8.48 1awoA10 PHE 66 HA 0.02 0.06 1.00 -0.75 4.62 4.95 1awoA10 PHE 66 HB2 0.03 -0.18 -0.05 -0.04 3.15 2.91 1awoA10 PHE 66 HB3 0.03 0.21 -0.33 -0.04 3.06 2.93 1awoA10 PHE 66 HD2 0.06 -0.01 -0.00 -0.04 7.28 7.29 1awoA10 PHE 66 HE2 0.13 0.05 -0.04 -0.04 7.38 7.48 1awoA10 PHE 66 HZ 0.06 -0.00 -0.06 -0.04 7.32 7.28 1awoA10 VAL 67 H 0.13 0.81 0.34 -0.55 8.24 8.97 1awoA10 VAL 67 HA 0.07 0.25 1.08 -0.75 4.13 4.78 1awoA10 VAL 67 HB 0.02 0.10 0.01 -0.04 2.12 2.21 1awoA10 VAL 67 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1awoA10 VAL 67 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.86 1awoA10 ALA 68 H 0.04 0.28 0.30 -0.55 8.40 8.47 1awoA10 ALA 68 HA 0.05 -0.03 0.58 -0.75 4.34 4.19 1awoA10 ALA 68 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 1awoA10 LEU 69 H 0.06 0.36 0.40 -0.55 8.37 8.64 1awoA10 LEU 69 HA -0.08 0.14 0.83 -0.75 4.35 4.49 1awoA10 LEU 69 HB2 0.06 0.01 -0.06 -0.04 1.64 1.61 1awoA10 LEU 69 HB3 -0.02 -0.03 0.01 -0.04 1.64 1.56 1awoA10 LEU 69 HG -0.03 0.04 -0.05 -0.04 1.64 1.55 1awoA10 LEU 69 HD13 0.03 0.01 -0.12 -0.04 0.93 0.81 1awoA10 LEU 69 HD23 -0.19 -0.02 -0.02 -0.04 0.89 0.63 1awoA10 TYR 70 H 0.17 0.36 0.25 -0.55 8.29 8.52 1awoA10 TYR 70 HA -0.02 0.14 0.89 -0.75 4.56 4.81 1awoA10 TYR 70 HB2 -0.03 0.03 0.15 -0.04 3.06 3.17 1awoA10 TYR 70 HB3 -0.17 0.07 0.15 -0.04 2.98 2.99 1awoA10 TYR 70 HD2 0.03 -0.01 0.05 -0.04 7.15 7.17 1awoA10 TYR 70 HE2 0.01 0.00 -0.00 -0.04 6.85 6.82 1awoA10 ASP 71 H 0.12 0.09 0.15 -0.55 8.40 8.21 1awoA10 ASP 71 HA 0.06 0.19 0.56 -0.75 4.63 4.68 1awoA10 ASP 71 HB2 0.05 0.29 0.22 -0.04 2.71 3.22 1awoA10 ASP 71 HB3 0.04 -0.28 0.09 -0.04 2.70 2.51 1awoA10 PHE 72 H 0.15 0.37 0.19 -0.55 8.34 8.50 1awoA10 PHE 72 HA -0.15 0.20 0.92 -0.75 4.62 4.84 1awoA10 PHE 72 HB2 0.00 0.04 0.04 -0.04 3.15 3.19 1awoA10 PHE 72 HB3 0.01 -0.21 0.19 -0.04 3.06 3.00 1awoA10 PHE 72 HD2 0.06 -0.04 -0.35 -0.04 7.28 6.91 1awoA10 PHE 72 HE2 0.18 -0.01 -0.06 -0.04 7.38 7.45 1awoA10 PHE 72 HZ 0.15 -0.09 -0.01 -0.04 7.32 7.34 1awoA10 VAL 73 H -0.74 0.19 0.09 -0.55 8.24 7.23 1awoA10 VAL 73 HA 0.08 0.18 0.97 -0.75 4.13 4.60 1awoA10 VAL 73 HB -0.12 0.01 -0.07 -0.04 2.12 1.89 1awoA10 VAL 73 HG13 -0.24 -0.01 0.04 -0.04 0.97 0.72 1awoA10 VAL 73 HG23 -0.01 0.05 -0.06 -0.04 0.95 0.89 1awoA10 ALA 74 H 0.16 0.17 0.06 -0.55 8.40 8.24 1awoA10 ALA 74 HA 0.23 -0.06 0.27 -0.75 4.34 4.02 1awoA10 ALA 74 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 1awoA10 SER 75 H 0.23 0.03 0.12 -0.55 8.46 8.29 1awoA10 SER 75 HA 0.08 0.16 0.73 -0.75 4.49 4.71 1awoA10 SER 75 HB2 0.09 -0.04 0.03 -0.04 3.95 3.99 1awoA10 SER 75 HB3 0.08 0.14 -0.08 -0.04 3.93 4.03 1awoA10 GLY 76 H 0.21 0.05 0.14 -0.55 8.43 8.28 1awoA10 GLY 76 HA2 0.06 0.19 0.56 -0.51 4.01 4.31 1awoA10 GLY 76 HA3 0.08 -0.05 0.36 -0.51 4.01 3.89 1awoA10 ASP 77 H 0.03 0.04 0.20 -0.55 8.40 8.11 1awoA10 ASP 77 HA 0.02 0.30 0.86 -0.75 4.63 5.05 1awoA10 ASP 77 HB2 0.01 0.02 0.10 -0.04 2.71 2.81 1awoA10 ASP 77 HB3 0.01 -0.09 0.17 -0.04 2.70 2.76 1awoA10 ASN 78 H 0.02 0.02 0.18 -0.55 8.53 8.20 1awoA10 ASN 78 HA 0.04 0.16 0.42 -0.75 4.76 4.63 1awoA10 ASN 78 HB2 0.04 -0.04 0.00 -0.04 2.88 2.85 1awoA10 ASN 78 HB3 0.10 0.03 0.14 -0.04 2.79 3.02 1awoA10 ASN 78 HD21 0.03 0.08 0.05 -0.04 7.03 7.15 1awoA10 ASN 78 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 1awoA10 THR 79 H 0.02 -0.20 -0.81 -0.55 8.28 6.74 1awoA10 THR 79 HA 0.01 0.06 0.43 -0.75 4.39 4.14 1awoA10 THR 79 HB 0.05 -0.20 -0.13 -0.04 4.32 4.01 1awoA10 THR 79 HG23 -0.46 -0.01 -0.29 -0.04 1.22 0.42 1awoA10 LEU 80 H -0.51 0.23 0.04 -0.55 8.37 7.58 1awoA10 LEU 80 HA -0.15 0.21 0.71 -0.75 4.35 4.36 1awoA10 LEU 80 HB2 -0.09 -0.01 -0.48 -0.04 1.64 1.03 1awoA10 LEU 80 HB3 -0.13 -0.01 -0.21 -0.04 1.64 1.25 1awoA10 LEU 80 HG -0.06 0.14 -0.35 -0.04 1.64 1.33 1awoA10 LEU 80 HD13 -0.05 -0.02 -0.46 -0.04 0.93 0.36 1awoA10 LEU 80 HD23 -0.06 -0.06 -0.39 -0.04 0.89 0.34 1awoA10 SER 81 H -0.11 0.23 -0.04 -0.55 8.46 7.99 1awoA10 SER 81 HA -0.02 0.05 0.59 -0.75 4.49 4.36 1awoA10 SER 81 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 1awoA10 SER 81 HB3 0.10 0.09 -0.05 -0.04 3.93 4.03 1awoA10 ILE 82 H 0.10 0.11 0.17 -0.55 8.25 8.08 1awoA10 ILE 82 HA 0.02 0.20 0.87 -0.75 4.18 4.52 1awoA10 ILE 82 HB 0.05 0.09 -0.05 -0.04 1.89 1.94 1awoA10 ILE 82 HG12 -0.00 0.03 -0.24 -0.04 1.49 1.23 1awoA10 ILE 82 HG13 -0.03 -0.11 -0.68 -0.04 1.21 0.34 1awoA10 ILE 82 HG23 0.01 0.02 -0.00 -0.04 0.93 0.92 1awoA10 ILE 82 HD13 0.07 0.07 -0.03 -0.04 0.88 0.95 1awoA10 THR 83 H 0.03 0.18 0.16 -0.55 8.28 8.10 1awoA10 THR 83 HA 0.04 0.13 0.97 -0.75 4.39 4.77 1awoA10 THR 83 HB 0.02 0.10 0.01 -0.04 4.32 4.40 1awoA10 THR 83 HG23 0.02 -0.03 0.04 -0.04 1.22 1.20 1awoA10 LYS 84 H 0.02 0.07 0.08 -0.55 8.42 8.04 1awoA10 LYS 84 HA 0.01 0.17 0.16 -0.75 4.32 3.91 1awoA10 LYS 84 HB2 -0.03 0.15 0.15 -0.04 1.87 2.10 1awoA10 LYS 84 HB3 0.03 -0.09 0.09 -0.04 1.79 1.77 1awoA10 LYS 84 HG2 0.01 -0.02 0.01 -0.04 1.46 1.42 1awoA10 LYS 84 HG3 0.00 0.00 -0.29 -0.04 1.46 1.14 1awoA10 LYS 84 HD2 -0.04 0.06 0.05 -0.04 1.69 1.72 1awoA10 LYS 84 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1awoA10 LYS 84 HE2 -0.01 0.02 -0.32 -0.04 2.99 2.64 1awoA10 LYS 84 HE3 -0.03 -0.02 0.05 -0.04 2.99 2.96 1awoA10 GLY 85 H -0.02 0.24 0.12 -0.55 8.43 8.22 1awoA10 GLY 85 HA2 -0.01 0.07 0.34 -0.51 4.01 3.90 1awoA10 GLY 85 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 1awoA10 GLU 86 H 0.00 0.01 -0.62 -0.55 8.60 7.45 1awoA10 GLU 86 HA 0.00 0.18 0.91 -0.75 4.29 4.63 1awoA10 GLU 86 HB2 0.01 0.18 -0.03 -0.04 2.09 2.21 1awoA10 GLU 86 HB3 0.02 -0.01 0.03 -0.04 1.99 1.99 1awoA10 GLU 86 HG2 0.01 -0.03 -0.09 -0.04 2.34 2.19 1awoA10 GLU 86 HG3 0.01 -0.03 0.14 -0.04 2.34 2.42 1awoA10 LYS 87 H 0.01 0.14 0.09 -0.55 8.42 8.10 1awoA10 LYS 87 HA 0.01 0.19 0.70 -0.75 4.32 4.47 1awoA10 LYS 87 HB2 0.01 0.00 0.19 -0.04 1.87 2.03 1awoA10 LYS 87 HB3 0.00 0.04 0.07 -0.04 1.79 1.87 1awoA10 LYS 87 HG2 0.00 0.03 0.12 -0.04 1.46 1.57 1awoA10 LYS 87 HG3 0.00 -0.04 0.17 -0.04 1.46 1.54 1awoA10 LYS 87 HD2 0.00 -0.01 0.08 -0.04 1.69 1.72 1awoA10 LYS 87 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 1awoA10 LYS 87 HE2 0.00 0.02 0.04 -0.04 2.99 3.00 1awoA10 LYS 87 HE3 0.00 0.02 0.06 -0.04 2.99 3.02 1awoA10 LEU 88 H 0.02 0.42 -0.14 -0.55 8.37 8.12 1awoA10 LEU 88 HA 0.02 0.20 1.00 -0.75 4.35 4.81 1awoA10 LEU 88 HB2 0.02 -0.03 -0.08 -0.04 1.64 1.51 1awoA10 LEU 88 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 1awoA10 LEU 88 HG 0.01 0.06 -0.10 -0.04 1.64 1.57 1awoA10 LEU 88 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.76 1awoA10 LEU 88 HD23 0.03 -0.03 -0.44 -0.04 0.89 0.41 1awoA10 ARG 89 H 0.03 0.26 0.20 -0.55 8.46 8.39 1awoA10 ARG 89 HA 0.11 0.33 0.93 -0.75 4.34 4.94 1awoA10 ARG 89 HB2 0.07 -0.06 -0.03 -0.04 1.90 1.83 1awoA10 ARG 89 HB3 0.12 -0.07 0.14 -0.04 1.80 1.95 1awoA10 ARG 89 HG2 0.05 0.21 -0.11 -0.04 1.67 1.78 1awoA10 ARG 89 HG3 0.04 -0.21 -0.66 -0.04 1.67 0.80 1awoA10 ARG 89 HD2 0.02 -0.01 -0.13 -0.04 3.22 3.06 1awoA10 ARG 89 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.11 1awoA10 VAL 90 H 0.24 0.13 0.09 -0.55 8.24 8.15 1awoA10 VAL 90 HA -0.03 0.09 0.56 -0.75 4.13 4.00 1awoA10 VAL 90 HB -0.32 -0.05 0.11 -0.04 2.12 1.81 1awoA10 VAL 90 HG13 -0.21 0.02 -0.10 -0.04 0.97 0.64 1awoA10 VAL 90 HG23 -0.26 0.01 -0.19 -0.04 0.95 0.47 1awoA10 LEU 91 H -0.01 0.30 0.39 -0.55 8.37 8.50 1awoA10 LEU 91 HA 0.11 0.19 0.89 -0.75 4.35 4.78 1awoA10 LEU 91 HB2 0.01 0.01 0.10 -0.04 1.64 1.71 1awoA10 LEU 91 HB3 0.01 -0.02 0.11 -0.04 1.64 1.70 1awoA10 LEU 91 HG 0.06 0.01 -0.15 -0.04 1.64 1.52 1awoA10 LEU 91 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1awoA10 LEU 91 HD23 0.04 -0.00 0.06 -0.04 0.89 0.94 1awoA10 GLY 92 H -0.02 0.27 0.14 -0.55 8.43 8.27 1awoA10 GLY 92 HA2 0.03 0.17 0.77 -0.51 4.01 4.46 1awoA10 GLY 92 HA3 -0.13 -0.03 0.33 -0.51 4.01 3.68 1awoA10 TYR 93 H 0.11 0.32 0.21 -0.55 8.29 8.38 1awoA10 TYR 93 HA 0.02 0.04 0.98 -0.75 4.56 4.85 1awoA10 TYR 93 HB2 0.03 -0.07 -0.09 -0.04 3.06 2.89 1awoA10 TYR 93 HB3 0.04 0.20 -0.05 -0.04 2.98 3.14 1awoA10 TYR 93 HD2 0.01 0.11 -0.15 -0.04 7.15 7.08 1awoA10 TYR 93 HE2 -0.34 -0.04 -0.07 -0.04 6.85 6.35 1awoA10 ASN 94 H 0.18 0.39 0.30 -0.55 8.53 8.86 1awoA10 ASN 94 HA 0.29 0.10 0.62 -0.75 4.76 5.01 1awoA10 ASN 94 HB2 0.11 -0.05 0.13 -0.04 2.88 3.02 1awoA10 ASN 94 HB3 0.42 0.05 0.10 -0.04 2.79 3.33 1awoA10 ASN 94 HD21 0.08 0.32 0.20 -0.04 7.03 7.59 1awoA10 ASN 94 HD22 -0.06 -0.29 -0.28 -0.04 7.74 7.07 1awoA10 HIS 95 H 0.09 0.04 0.15 -0.55 8.41 8.15 1awoA10 HIS 95 HA 0.11 0.08 0.37 -0.75 4.63 4.43 1awoA10 HIS 95 HB2 0.06 0.04 0.06 -0.04 3.26 3.38 1awoA10 HIS 95 HB3 0.07 0.03 0.15 -0.04 3.20 3.41 1awoA10 HIS 95 HD2 0.04 0.04 0.05 -0.04 6.97 7.06 1awoA10 HIS 95 HE1 -0.05 0.02 0.03 -0.04 7.75 7.72 1awoA10 ASN 96 H -0.20 -0.06 -0.03 -0.55 8.53 7.69 1awoA10 ASN 96 HA 0.11 0.19 0.51 -0.75 4.76 4.82 1awoA10 ASN 96 HB2 0.13 -0.05 0.07 -0.04 2.88 2.99 1awoA10 ASN 96 HB3 0.07 -0.03 -0.01 -0.04 2.79 2.78 1awoA10 ASN 96 HD21 0.08 -0.15 0.08 -0.04 7.03 6.99 1awoA10 ASN 96 HD22 0.07 0.05 0.02 -0.04 7.74 7.84 1awoA10 GLY 97 H 0.09 0.15 0.04 -0.55 8.43 8.16 1awoA10 GLY 97 HA2 0.29 0.23 0.74 -0.51 4.01 4.76 1awoA10 GLY 97 HA3 0.16 0.05 0.36 -0.51 4.01 4.07 1awoA10 GLU 98 H 0.07 0.16 -0.22 -0.55 8.60 8.07 1awoA10 GLU 98 HA 0.02 0.27 1.00 -0.75 4.29 4.84 1awoA10 GLU 98 HB2 0.09 -0.07 -0.04 -0.04 2.09 2.03 1awoA10 GLU 98 HB3 0.32 0.00 -0.06 -0.04 1.99 2.21 1awoA10 GLU 98 HG2 0.06 0.13 -0.01 -0.04 2.34 2.48 1awoA10 GLU 98 HG3 0.08 -0.02 -0.07 -0.04 2.34 2.29 1awoA10 TRP 99 H 0.19 0.12 0.16 -0.55 7.97 7.89 1awoA10 TRP 99 HA -0.02 0.12 0.99 -0.75 4.62 4.95 1awoA10 TRP 99 HB2 -0.19 -0.04 0.01 -0.04 3.23 2.96 1awoA10 TRP 99 HB3 0.28 0.04 -0.08 -0.04 3.23 3.43 1awoA10 TRP 99 HD1 -0.10 -0.10 -0.33 -0.04 7.22 6.64 1awoA10 TRP 99 HE1 -0.07 0.04 -0.06 -0.04 10.20 10.06 1awoA10 TRP 99 HE3 0.35 -0.01 -0.32 -0.04 7.59 7.58 1awoA10 TRP 99 HZ2 -0.01 0.03 -0.02 -0.04 7.44 7.40 1awoA10 TRP 99 HZ3 0.22 0.06 -0.29 -0.04 7.13 7.09 1awoA10 TRP 99 HH2 0.17 0.02 -0.03 -0.04 7.19 7.31 1awoA10 CYS 100 H 0.16 0.53 0.26 -0.55 8.50 8.90 1awoA10 CYS 100 HA -0.21 -0.01 0.96 -0.75 4.58 4.57 1awoA10 CYS 100 HB2 -0.50 0.21 0.09 -0.04 2.97 2.74 1awoA10 CYS 100 HB3 -1.47 -0.01 0.08 -0.04 2.97 1.53 1awoA10 GLU 101 H -0.44 0.08 -0.33 -0.55 8.60 7.36 1awoA10 GLU 101 HA -0.74 0.03 0.66 -0.75 4.29 3.48 1awoA10 GLU 101 HB2 -1.02 -0.05 -0.03 -0.04 2.09 0.95 1awoA10 GLU 101 HB3 -0.40 -0.04 0.01 -0.04 1.99 1.51 1awoA10 GLU 101 HG2 -0.41 0.12 -0.08 -0.04 2.34 1.92 1awoA10 GLU 101 HG3 -1.03 0.01 -0.03 -0.04 2.34 1.25 1awoA10 ALA 102 H -0.22 0.45 0.35 -0.55 8.40 8.43 1awoA10 ALA 102 HA -0.09 0.07 0.98 -0.75 4.34 4.55 1awoA10 ALA 102 HB3 -0.05 0.01 -0.13 -0.04 1.41 1.20 1awoA10 GLN 103 H -0.04 0.25 0.24 -0.55 8.47 8.37 1awoA10 GLN 103 HA -0.06 0.15 1.13 -0.75 4.36 4.82 1awoA10 GLN 103 HB2 -0.03 0.09 0.05 -0.04 2.15 2.22 1awoA10 GLN 103 HB3 -0.05 0.01 0.00 -0.04 2.02 1.94 1awoA10 GLN 103 HG2 -0.03 -0.09 0.10 -0.04 2.40 2.34 1awoA10 GLN 103 HG3 -0.02 0.02 0.03 -0.04 2.39 2.37 1awoA10 GLN 103 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 1awoA10 GLN 103 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 1awoA10 THR 104 H -0.03 0.92 0.45 -0.55 8.28 9.07 1awoA10 THR 104 HA -0.01 0.16 0.87 -0.75 4.39 4.66 1awoA10 THR 104 HB -0.02 -0.09 -0.13 -0.04 4.32 4.04 1awoA10 THR 104 HG23 -0.01 -0.03 0.00 -0.04 1.22 1.14 1awoA10 LYS 105 H -0.01 0.18 0.16 -0.55 8.42 8.20 1awoA10 LYS 105 HA -0.01 0.11 0.38 -0.75 4.32 4.06 1awoA10 LYS 105 HB2 -0.00 0.04 0.14 -0.04 1.87 2.00 1awoA10 LYS 105 HB3 -0.00 0.00 0.16 -0.04 1.79 1.91 1awoA10 LYS 105 HG2 -0.00 -0.05 -0.16 -0.04 1.46 1.21 1awoA10 LYS 105 HG3 -0.00 0.03 -0.12 -0.04 1.46 1.33 1awoA10 LYS 105 HD2 0.00 0.00 0.06 -0.04 1.69 1.71 1awoA10 LYS 105 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1awoA10 LYS 105 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1awoA10 LYS 105 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1awoA10 ASN 106 H -0.01 -0.13 -0.57 -0.55 8.53 7.27 1awoA10 ASN 106 HA -0.01 0.17 0.70 -0.75 4.76 4.87 1awoA10 ASN 106 HB2 -0.00 -0.00 0.02 -0.04 2.88 2.85 1awoA10 ASN 106 HB3 -0.01 -0.07 0.02 -0.04 2.79 2.69 1awoA10 ASN 106 HD21 -0.00 0.00 0.05 -0.04 7.03 7.03 1awoA10 ASN 106 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 1awoA10 GLY 107 H -0.02 -0.04 -0.10 -0.55 8.43 7.72 1awoA10 GLY 107 HA2 -0.02 0.12 0.41 -0.51 4.01 4.02 1awoA10 GLY 107 HA3 -0.02 0.02 0.39 -0.51 4.01 3.90 1awoA10 GLN 108 H -0.03 0.34 0.23 -0.55 8.47 8.46 1awoA10 GLN 108 HA -0.05 0.04 0.78 -0.75 4.36 4.37 1awoA10 GLN 108 HB2 -0.04 -0.02 -0.18 -0.04 2.15 1.86 1awoA10 GLN 108 HB3 -0.05 0.02 -0.03 -0.04 2.02 1.92 1awoA10 GLN 108 HG2 -0.09 0.30 0.37 -0.04 2.40 2.94 1awoA10 GLN 108 HG3 -0.06 -0.07 0.19 -0.04 2.39 2.41 1awoA10 GLN 108 HE21 -0.10 -0.03 -0.24 -0.04 6.97 6.57 1awoA10 GLN 108 HE22 -0.10 -0.02 -0.11 -0.04 7.69 7.43 1awoA10 GLY 109 H -0.09 0.55 0.30 -0.55 8.43 8.65 1awoA10 GLY 109 HA2 0.00 0.07 0.38 -0.51 4.01 3.94 1awoA10 GLY 109 HA3 -0.01 0.15 0.31 -0.51 4.01 3.94 1awoA10 TRP 110 H 0.25 0.27 0.16 -0.55 7.97 8.11 1awoA10 TRP 110 HA 0.09 0.10 0.78 -0.75 4.62 4.83 1awoA10 TRP 110 HB2 0.00 -0.01 0.03 -0.04 3.23 3.22 1awoA10 TRP 110 HB3 0.22 -0.01 -0.09 -0.04 3.23 3.31 1awoA10 TRP 110 HD1 -0.04 0.03 -0.06 -0.04 7.22 7.11 1awoA10 TRP 110 HE1 -0.02 0.03 -0.07 -0.04 10.20 10.10 1awoA10 TRP 110 HE3 0.37 0.03 -0.24 -0.04 7.59 7.71 1awoA10 TRP 110 HZ2 0.01 0.03 -0.08 -0.04 7.44 7.36 1awoA10 TRP 110 HZ3 0.08 -0.03 -0.78 -0.04 7.13 6.36 1awoA10 TRP 110 HH2 -0.01 -0.02 -0.14 -0.04 7.19 6.98 1awoA10 VAL 111 H 0.48 0.44 0.20 -0.55 8.24 8.81 1awoA10 VAL 111 HA 0.34 0.14 0.71 -0.75 4.13 4.56 1awoA10 VAL 111 HB 0.06 -0.02 -0.38 -0.04 2.12 1.75 1awoA10 VAL 111 HG13 -0.04 0.03 -0.22 -0.04 0.97 0.70 1awoA10 VAL 111 HG23 0.11 0.02 -0.08 -0.04 0.95 0.97 1awoA10 PRO 112 HA -1.17 0.06 0.70 -0.51 4.44 3.52 1awoA10 PRO 112 HB2 -0.91 -0.11 0.09 -0.04 2.28 1.31 1awoA10 PRO 112 HB3 -2.70 0.08 0.12 -0.04 2.02 -0.51 1awoA10 PRO 112 HG2 -0.15 0.03 0.09 -0.04 2.03 1.97 1awoA10 PRO 112 HG3 -0.43 0.07 0.06 -0.04 2.03 1.69 1awoA10 PRO 112 HD2 0.17 0.15 0.18 -0.04 3.68 4.14 1awoA10 PRO 112 HD3 0.32 0.15 0.12 -0.04 3.65 4.20 1awoA10 SER 113 H -0.50 0.31 0.25 -0.55 8.46 7.97 1awoA10 SER 113 HA -0.22 0.11 0.38 -0.75 4.49 4.01 1awoA10 SER 113 HB2 -0.33 -0.03 -0.01 -0.04 3.95 3.54 1awoA10 SER 113 HB3 -0.23 0.07 0.00 -0.04 3.93 3.73 1awoA10 ASN 114 H -0.45 -0.06 -0.48 -0.55 8.53 7.00 1awoA10 ASN 114 HA -0.18 0.17 0.47 -0.75 4.76 4.46 1awoA10 ASN 114 HB2 -0.33 0.02 0.08 -0.04 2.88 2.61 1awoA10 ASN 114 HB3 -0.61 -0.08 0.05 -0.04 2.79 2.11 1awoA10 ASN 114 HD21 -1.21 -0.05 -0.08 -0.04 7.03 5.65 1awoA10 ASN 114 HD22 -0.69 0.01 -0.09 -0.04 7.74 6.93 1awoA10 TYR 115 H -0.17 0.22 -0.24 -0.55 8.29 7.56 1awoA10 TYR 115 HA 0.06 0.16 0.71 -0.75 4.56 4.74 1awoA10 TYR 115 HB2 -0.04 0.10 0.04 -0.04 3.06 3.12 1awoA10 TYR 115 HB3 0.06 -0.00 0.07 -0.04 2.98 3.07 1awoA10 TYR 115 HD2 -0.01 0.03 -0.01 -0.04 7.15 7.12 1awoA10 TYR 115 HE2 -0.15 -0.01 -0.01 -0.04 6.85 6.63 1awoA10 ILE 116 H -0.01 0.30 -0.66 -0.55 8.25 7.34 1awoA10 ILE 116 HA 0.07 -0.05 0.93 -0.75 4.18 4.37 1awoA10 ILE 116 HB -0.06 -0.04 -0.10 -0.04 1.89 1.65 1awoA10 ILE 116 HG12 0.05 -0.02 -0.13 -0.04 1.49 1.34 1awoA10 ILE 116 HG13 0.09 0.06 -0.73 -0.04 1.21 0.59 1awoA10 ILE 116 HG23 0.04 0.03 -0.36 -0.04 0.93 0.60 1awoA10 ILE 116 HD13 -0.00 -0.01 -0.31 -0.04 0.88 0.52 1awoA10 THR 117 H 0.08 0.75 0.32 -0.55 8.28 8.88 1awoA10 THR 117 HA 0.10 0.19 0.90 -0.75 4.39 4.82 1awoA10 THR 117 HB 0.05 0.01 -0.00 -0.04 4.32 4.33 1awoA10 THR 117 HG23 0.03 -0.03 -0.03 -0.04 1.22 1.15 1awoA10 PRO 118 HA 0.23 0.01 0.58 -0.51 4.44 4.75 1awoA10 PRO 118 HB2 -0.01 -0.00 -0.03 -0.04 2.28 2.20 1awoA10 PRO 118 HB3 0.23 0.02 0.02 -0.04 2.02 2.24 1awoA10 PRO 118 HG2 0.08 0.06 0.01 -0.04 2.03 2.14 1awoA10 PRO 118 HG3 0.19 0.03 0.04 -0.04 2.03 2.24 1awoA10 PRO 118 HD2 0.09 0.12 0.21 -0.04 3.68 4.06 1awoA10 PRO 118 HD3 0.15 0.18 0.23 -0.04 3.65 4.17 1awoA10 VAL 119 H -0.18 0.23 0.14 -0.55 8.24 7.89 1awoA10 VAL 119 HA -0.02 0.22 0.83 -0.75 4.13 4.40 1awoA10 VAL 119 HB -0.12 -0.05 0.25 -0.04 2.12 2.15 1awoA10 VAL 119 HG13 -0.04 0.02 -0.01 -0.04 0.97 0.90 1awoA10 VAL 119 HG23 -0.04 -0.04 -0.23 -0.04 0.95 0.59 1awoA10 SER 120 H -0.08 0.11 0.07 -0.55 8.46 8.01 1awoA10 SER 120 HA -0.03 0.31 0.77 -0.75 4.49 4.79 1awoA10 SER 120 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.90 1awoA10 SER 120 HB3 -0.03 0.02 0.06 -0.04 3.93 3.94