============================================================================= 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 4.488 3.943 -0.628 -99.200 -91.000 TYR 7 0.840 15.265 14.765 -5.761 -99.200 -91.000 PHE 9 1.000 14.994 13.670 5.398 -99.200 -91.000 TYR 30 0.840 2.237 3.997 4.653 -99.200 -91.000 HIS 32 0.900 -2.193 11.841 13.014 -99.200 -91.000 TRP 36 1.040 6.335 15.560 6.804 -99.200 -91.000 TRP6 36 1.020 8.669 15.324 6.713 -99.200 -91.000 TRP 47 1.040 8.295 11.301 11.705 -99.200 -91.000 TRP6 47 1.020 6.180 10.811 10.811 -99.200 -91.000 TYR 52 0.840 13.181 15.095 0.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA14 SER 64 H -0.02 0.38 0.19 -0.55 8.46 8.46 1awoA14 SER 64 HA -0.16 -0.06 0.14 -0.75 4.49 3.66 1awoA14 SER 64 HB2 -0.05 0.00 0.03 -0.04 3.95 3.89 1awoA14 SER 64 HB3 -0.22 0.01 -0.09 -0.04 3.93 3.59 1awoA14 LEU 65 H -0.42 0.15 0.09 -0.55 8.37 7.65 1awoA14 LEU 65 HA -0.47 0.25 0.96 -0.75 4.35 4.35 1awoA14 LEU 65 HB2 -0.16 0.01 -0.11 -0.04 1.64 1.34 1awoA14 LEU 65 HB3 -0.15 -0.06 0.12 -0.04 1.64 1.50 1awoA14 LEU 65 HG -0.06 -0.03 -0.05 -0.04 1.64 1.46 1awoA14 LEU 65 HD13 -0.04 0.01 -0.31 -0.04 0.93 0.55 1awoA14 LEU 65 HD23 -0.05 0.03 -0.00 -0.04 0.89 0.83 1awoA14 PHE 66 H -0.17 0.26 0.14 -0.55 8.34 8.01 1awoA14 PHE 66 HA 0.03 0.11 1.12 -0.75 4.62 5.13 1awoA14 PHE 66 HB2 0.05 -0.10 -0.14 -0.04 3.15 2.92 1awoA14 PHE 66 HB3 0.05 0.01 -0.63 -0.04 3.06 2.45 1awoA14 PHE 66 HD2 0.06 -0.03 -0.07 -0.04 7.28 7.21 1awoA14 PHE 66 HE2 0.23 0.11 -0.09 -0.04 7.38 7.58 1awoA14 PHE 66 HZ 0.17 0.02 -0.13 -0.04 7.32 7.33 1awoA14 VAL 67 H 0.13 0.64 0.33 -0.55 8.24 8.79 1awoA14 VAL 67 HA 0.08 0.24 1.02 -0.75 4.13 4.71 1awoA14 VAL 67 HB 0.03 0.09 0.05 -0.04 2.12 2.25 1awoA14 VAL 67 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 1awoA14 VAL 67 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.93 1awoA14 ALA 68 H 0.06 0.26 0.31 -0.55 8.40 8.48 1awoA14 ALA 68 HA 0.09 0.02 0.62 -0.75 4.34 4.31 1awoA14 ALA 68 HB3 0.08 -0.01 0.05 -0.04 1.41 1.49 1awoA14 LEU 69 H 0.07 0.57 0.43 -0.55 8.37 8.88 1awoA14 LEU 69 HA -0.06 0.09 0.71 -0.75 4.35 4.33 1awoA14 LEU 69 HB2 0.06 0.00 -0.21 -0.04 1.64 1.46 1awoA14 LEU 69 HB3 0.10 -0.01 -0.02 -0.04 1.64 1.67 1awoA14 LEU 69 HG -0.02 0.00 -0.05 -0.04 1.64 1.53 1awoA14 LEU 69 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 1awoA14 LEU 69 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.67 1awoA14 TYR 70 H 0.08 0.33 0.24 -0.55 8.29 8.39 1awoA14 TYR 70 HA -0.10 0.11 0.92 -0.75 4.56 4.74 1awoA14 TYR 70 HB2 -0.50 0.04 0.17 -0.04 3.06 2.73 1awoA14 TYR 70 HB3 -0.41 0.03 0.09 -0.04 2.98 2.64 1awoA14 TYR 70 HD2 -0.16 -0.01 0.02 -0.04 7.15 6.96 1awoA14 TYR 70 HE2 -0.08 -0.00 -0.01 -0.04 6.85 6.72 1awoA14 ASP 71 H 0.07 0.04 0.09 -0.55 8.40 8.05 1awoA14 ASP 71 HA 0.12 0.13 0.11 -0.75 4.63 4.23 1awoA14 ASP 71 HB2 0.11 0.27 0.25 -0.04 2.71 3.30 1awoA14 ASP 71 HB3 0.06 -0.14 0.11 -0.04 2.70 2.69 1awoA14 PHE 72 H 0.24 0.48 0.22 -0.55 8.34 8.74 1awoA14 PHE 72 HA 0.30 0.13 0.75 -0.75 4.62 5.04 1awoA14 PHE 72 HB2 0.22 0.02 -0.19 -0.04 3.15 3.16 1awoA14 PHE 72 HB3 0.14 -0.08 0.25 -0.04 3.06 3.33 1awoA14 PHE 72 HD2 0.21 0.05 -0.11 -0.04 7.28 7.38 1awoA14 PHE 72 HE2 0.07 -0.03 0.01 -0.04 7.38 7.38 1awoA14 PHE 72 HZ 0.29 -0.01 -0.02 -0.04 7.32 7.54 1awoA14 VAL 73 H 0.26 0.22 0.13 -0.55 8.24 8.30 1awoA14 VAL 73 HA 0.20 0.18 0.87 -0.75 4.13 4.62 1awoA14 VAL 73 HB 0.11 0.03 -0.03 -0.04 2.12 2.19 1awoA14 VAL 73 HG13 0.10 0.01 0.01 -0.04 0.97 1.05 1awoA14 VAL 73 HG23 0.09 0.01 -0.12 -0.04 0.95 0.89 1awoA14 ALA 74 H 0.13 0.19 0.04 -0.55 8.40 8.22 1awoA14 ALA 74 HA 0.12 0.06 0.22 -0.75 4.34 3.98 1awoA14 ALA 74 HB3 0.06 0.02 0.13 -0.04 1.41 1.59 1awoA14 SER 75 H 0.25 0.94 -0.15 -0.55 8.46 8.95 1awoA14 SER 75 HA 0.08 0.03 0.63 -0.75 4.49 4.48 1awoA14 SER 75 HB2 0.07 0.06 -0.28 -0.04 3.95 3.76 1awoA14 SER 75 HB3 0.09 -0.00 -0.06 -0.04 3.93 3.92 1awoA14 GLY 76 H 0.06 -0.08 0.01 -0.55 8.43 7.88 1awoA14 GLY 76 HA2 0.04 0.04 0.23 -0.51 4.01 3.80 1awoA14 GLY 76 HA3 0.14 0.18 0.54 -0.51 4.01 4.35 1awoA14 ASP 77 H 0.01 -0.02 0.07 -0.55 8.40 7.91 1awoA14 ASP 77 HA -0.02 -0.05 0.38 -0.75 4.63 4.19 1awoA14 ASP 77 HB2 -0.08 -0.05 -0.22 -0.04 2.71 2.31 1awoA14 ASP 77 HB3 -0.12 0.12 0.18 -0.04 2.70 2.84 1awoA14 ASN 78 H -0.00 0.01 -0.01 -0.55 8.53 7.99 1awoA14 ASN 78 HA 0.01 -0.02 0.37 -0.75 4.76 4.37 1awoA14 ASN 78 HB2 -0.02 0.27 0.01 -0.04 2.88 3.09 1awoA14 ASN 78 HB3 0.06 -0.02 0.09 -0.04 2.79 2.88 1awoA14 ASN 78 HD21 -0.03 -0.16 -0.32 -0.04 7.03 6.48 1awoA14 ASN 78 HD22 -0.01 0.03 -0.04 -0.04 7.74 7.67 1awoA14 THR 79 H 0.00 0.17 0.05 -0.55 8.28 7.95 1awoA14 THR 79 HA -0.05 0.11 0.59 -0.75 4.39 4.28 1awoA14 THR 79 HB 0.10 -0.14 -0.65 -0.04 4.32 3.59 1awoA14 THR 79 HG23 -0.10 0.00 -0.35 -0.04 1.22 0.73 1awoA14 LEU 80 H -0.68 0.35 0.01 -0.55 8.37 7.50 1awoA14 LEU 80 HA -0.10 0.15 0.77 -0.75 4.35 4.41 1awoA14 LEU 80 HB2 -0.14 -0.08 -0.34 -0.04 1.64 1.04 1awoA14 LEU 80 HB3 -0.18 0.04 -0.17 -0.04 1.64 1.29 1awoA14 LEU 80 HG -0.06 0.08 -0.19 -0.04 1.64 1.43 1awoA14 LEU 80 HD13 -0.06 -0.02 -0.57 -0.04 0.93 0.24 1awoA14 LEU 80 HD23 -0.03 -0.02 -0.41 -0.04 0.89 0.39 1awoA14 SER 81 H -0.01 0.16 -0.06 -0.55 8.46 8.00 1awoA14 SER 81 HA 0.19 0.14 0.43 -0.75 4.49 4.50 1awoA14 SER 81 HB2 0.06 -0.02 0.13 -0.04 3.95 4.09 1awoA14 SER 81 HB3 0.12 0.19 0.12 -0.04 3.93 4.32 1awoA14 ILE 82 H 0.21 0.16 0.22 -0.55 8.25 8.29 1awoA14 ILE 82 HA 0.06 0.18 0.87 -0.75 4.18 4.54 1awoA14 ILE 82 HB 0.11 0.14 -0.08 -0.04 1.89 2.02 1awoA14 ILE 82 HG12 0.04 -0.03 -0.26 -0.04 1.49 1.19 1awoA14 ILE 82 HG13 0.03 -0.13 -0.75 -0.04 1.21 0.32 1awoA14 ILE 82 HG23 0.04 -0.03 -0.03 -0.04 0.93 0.87 1awoA14 ILE 82 HD13 0.22 0.08 -0.08 -0.04 0.88 1.06 1awoA14 THR 83 H 0.05 0.12 0.12 -0.55 8.28 8.03 1awoA14 THR 83 HA 0.06 0.13 0.89 -0.75 4.39 4.72 1awoA14 THR 83 HB 0.03 0.05 0.02 -0.04 4.32 4.37 1awoA14 THR 83 HG23 0.02 0.00 0.05 -0.04 1.22 1.26 1awoA14 LYS 84 H 0.02 0.08 0.11 -0.55 8.42 8.08 1awoA14 LYS 84 HA 0.00 0.18 0.22 -0.75 4.32 3.98 1awoA14 LYS 84 HB2 -0.08 0.14 0.10 -0.04 1.87 1.98 1awoA14 LYS 84 HB3 -0.04 -0.10 0.07 -0.04 1.79 1.68 1awoA14 LYS 84 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.39 1awoA14 LYS 84 HG3 -0.04 0.06 -0.01 -0.04 1.46 1.43 1awoA14 LYS 84 HD2 0.01 -0.07 0.09 -0.04 1.69 1.69 1awoA14 LYS 84 HD3 0.02 -0.04 0.11 -0.04 1.68 1.72 1awoA14 LYS 84 HE2 -0.02 0.05 0.02 -0.04 2.99 3.00 1awoA14 LYS 84 HE3 0.01 -0.01 0.03 -0.04 2.99 2.99 1awoA14 GLY 85 H -0.04 0.34 0.09 -0.55 8.43 8.27 1awoA14 GLY 85 HA2 -0.02 0.12 0.36 -0.51 4.01 3.96 1awoA14 GLY 85 HA3 -0.02 -0.03 0.34 -0.51 4.01 3.79 1awoA14 GLU 86 H 0.01 0.05 -0.79 -0.55 8.60 7.33 1awoA14 GLU 86 HA 0.01 0.17 0.75 -0.75 4.29 4.47 1awoA14 GLU 86 HB2 0.02 0.15 -0.27 -0.04 2.09 1.95 1awoA14 GLU 86 HB3 0.03 -0.04 -0.12 -0.04 1.99 1.82 1awoA14 GLU 86 HG2 0.01 0.03 0.12 -0.04 2.34 2.45 1awoA14 GLU 86 HG3 0.02 -0.02 0.01 -0.04 2.34 2.30 1awoA14 LYS 87 H 0.01 0.11 0.09 -0.55 8.42 8.08 1awoA14 LYS 87 HA 0.01 0.14 0.58 -0.75 4.32 4.31 1awoA14 LYS 87 HB2 0.01 -0.05 0.25 -0.04 1.87 2.03 1awoA14 LYS 87 HB3 0.01 0.05 0.09 -0.04 1.79 1.90 1awoA14 LYS 87 HG2 0.01 0.04 0.04 -0.04 1.46 1.51 1awoA14 LYS 87 HG3 0.01 -0.04 0.15 -0.04 1.46 1.54 1awoA14 LYS 87 HD2 0.00 0.00 0.05 -0.04 1.69 1.70 1awoA14 LYS 87 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1awoA14 LYS 87 HE2 0.00 -0.04 0.06 -0.04 2.99 2.97 1awoA14 LYS 87 HE3 0.00 0.00 0.03 -0.04 2.99 2.99 1awoA14 LEU 88 H 0.03 0.44 0.19 -0.55 8.37 8.48 1awoA14 LEU 88 HA 0.03 0.18 0.79 -0.75 4.35 4.60 1awoA14 LEU 88 HB2 0.04 -0.03 -0.24 -0.04 1.64 1.37 1awoA14 LEU 88 HB3 0.06 0.03 -0.06 -0.04 1.64 1.62 1awoA14 LEU 88 HG 0.04 -0.00 -0.22 -0.04 1.64 1.41 1awoA14 LEU 88 HD13 0.10 0.00 -0.19 -0.04 0.93 0.80 1awoA14 LEU 88 HD23 0.09 -0.02 -0.44 -0.04 0.89 0.48 1awoA14 ARG 89 H 0.03 0.32 0.15 -0.55 8.46 8.41 1awoA14 ARG 89 HA 0.12 0.33 1.02 -0.75 4.34 5.05 1awoA14 ARG 89 HB2 0.05 -0.05 -0.01 -0.04 1.90 1.85 1awoA14 ARG 89 HB3 0.07 0.17 0.14 -0.04 1.80 2.15 1awoA14 ARG 89 HG2 0.04 0.08 -0.34 -0.04 1.67 1.41 1awoA14 ARG 89 HG3 0.03 -0.11 -0.21 -0.04 1.67 1.34 1awoA14 ARG 89 HD2 0.00 0.00 -0.05 -0.04 3.22 3.13 1awoA14 ARG 89 HD3 0.00 0.01 -0.10 -0.04 3.22 3.09 1awoA14 VAL 90 H 0.24 0.20 0.04 -0.55 8.24 8.17 1awoA14 VAL 90 HA -0.03 -0.03 0.55 -0.75 4.13 3.87 1awoA14 VAL 90 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 1awoA14 VAL 90 HG13 -0.26 0.05 -0.17 -0.04 0.97 0.55 1awoA14 VAL 90 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.63 1awoA14 LEU 91 H -0.13 0.15 0.41 -0.55 8.37 8.26 1awoA14 LEU 91 HA 0.02 0.23 0.91 -0.75 4.35 4.74 1awoA14 LEU 91 HB2 -0.04 -0.00 0.11 -0.04 1.64 1.67 1awoA14 LEU 91 HB3 -0.04 -0.03 0.15 -0.04 1.64 1.68 1awoA14 LEU 91 HG 0.03 0.05 -0.12 -0.04 1.64 1.56 1awoA14 LEU 91 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 1awoA14 LEU 91 HD23 0.06 0.00 0.08 -0.04 0.89 0.99 1awoA14 GLY 92 H -0.52 0.43 0.14 -0.55 8.43 7.93 1awoA14 GLY 92 HA2 -0.31 0.16 0.82 -0.51 4.01 4.18 1awoA14 GLY 92 HA3 -0.33 -0.07 0.29 -0.51 4.01 3.39 1awoA14 TYR 93 H 0.06 0.32 0.18 -0.55 8.29 8.30 1awoA14 TYR 93 HA 0.10 -0.00 0.96 -0.75 4.56 4.87 1awoA14 TYR 93 HB2 0.07 0.10 0.05 -0.04 3.06 3.24 1awoA14 TYR 93 HB3 0.06 0.03 0.04 -0.04 2.98 3.07 1awoA14 TYR 93 HD2 0.02 -0.00 -0.09 -0.04 7.15 7.03 1awoA14 TYR 93 HE2 0.11 0.03 -0.17 -0.04 6.85 6.78 1awoA14 ASN 94 H 0.35 0.34 0.25 -0.55 8.53 8.92 1awoA14 ASN 94 HA 0.32 0.11 0.42 -0.75 4.76 4.85 1awoA14 ASN 94 HB2 0.08 -0.06 0.20 -0.04 2.88 3.06 1awoA14 ASN 94 HB3 0.52 0.07 0.13 -0.04 2.79 3.47 1awoA14 ASN 94 HD21 0.28 1.02 0.33 -0.04 7.03 8.62 1awoA14 ASN 94 HD22 0.10 -0.38 0.13 -0.04 7.74 7.56 1awoA14 HIS 95 H -0.17 0.02 0.15 -0.55 8.41 7.86 1awoA14 HIS 95 HA 0.09 0.26 0.65 -0.75 4.63 4.87 1awoA14 HIS 95 HB2 0.06 0.07 0.03 -0.04 3.26 3.38 1awoA14 HIS 95 HB3 0.07 0.06 0.08 -0.04 3.20 3.37 1awoA14 HIS 95 HD2 0.04 0.09 0.07 -0.04 6.97 7.11 1awoA14 HIS 95 HE1 0.05 0.04 0.06 -0.04 7.75 7.86 1awoA14 ASN 96 H -0.63 0.01 0.11 -0.55 8.53 7.48 1awoA14 ASN 96 HA 0.04 0.10 0.33 -0.75 4.76 4.47 1awoA14 ASN 96 HB2 -0.15 -0.28 0.18 -0.04 2.88 2.59 1awoA14 ASN 96 HB3 -0.03 0.10 -0.01 -0.04 2.79 2.81 1awoA14 ASN 96 HD21 -0.33 -0.09 0.10 -0.04 7.03 6.67 1awoA14 ASN 96 HD22 0.01 0.06 0.07 -0.04 7.74 7.83 1awoA14 GLY 97 H -0.02 -0.25 -0.07 -0.55 8.43 7.55 1awoA14 GLY 97 HA2 0.07 0.06 0.11 -0.51 4.01 3.74 1awoA14 GLY 97 HA3 0.03 0.30 0.85 -0.51 4.01 4.68 1awoA14 GLU 98 H 0.06 -0.19 0.17 -0.55 8.60 8.10 1awoA14 GLU 98 HA 0.03 0.30 0.94 -0.75 4.29 4.81 1awoA14 GLU 98 HB2 0.24 0.04 0.02 -0.04 2.09 2.35 1awoA14 GLU 98 HB3 0.06 0.07 0.01 -0.04 1.99 2.09 1awoA14 GLU 98 HG2 -0.01 -0.12 0.09 -0.04 2.34 2.26 1awoA14 GLU 98 HG3 0.09 -0.09 0.14 -0.04 2.34 2.45 1awoA14 TRP 99 H 0.24 -0.03 0.21 -0.55 7.97 7.84 1awoA14 TRP 99 HA 0.07 0.17 0.92 -0.75 4.62 5.03 1awoA14 TRP 99 HB2 -0.37 -0.07 0.02 -0.04 3.23 2.77 1awoA14 TRP 99 HB3 0.14 0.04 -0.06 -0.04 3.23 3.31 1awoA14 TRP 99 HD1 -0.14 -0.15 -0.37 -0.04 7.22 6.52 1awoA14 TRP 99 HE1 -0.11 0.02 -0.03 -0.04 10.20 10.04 1awoA14 TRP 99 HE3 0.34 -0.09 -0.19 -0.04 7.59 7.61 1awoA14 TRP 99 HZ2 -0.12 0.01 0.01 -0.04 7.44 7.31 1awoA14 TRP 99 HZ3 0.26 0.06 -0.27 -0.04 7.13 7.14 1awoA14 TRP 99 HH2 0.00 0.05 0.00 -0.04 7.19 7.20 1awoA14 CYS 100 H 0.39 0.51 0.22 -0.55 8.50 9.07 1awoA14 CYS 100 HA 0.28 -0.09 0.98 -0.75 4.58 4.99 1awoA14 CYS 100 HB2 -0.14 0.28 0.09 -0.04 2.97 3.16 1awoA14 CYS 100 HB3 0.15 -0.05 0.08 -0.04 2.97 3.11 1awoA14 GLU 101 H -0.29 0.02 -0.33 -0.55 8.60 7.45 1awoA14 GLU 101 HA -0.48 0.08 0.67 -0.75 4.29 3.81 1awoA14 GLU 101 HB2 -0.94 -0.07 -0.05 -0.04 2.09 0.99 1awoA14 GLU 101 HB3 -0.43 -0.05 -0.04 -0.04 1.99 1.43 1awoA14 GLU 101 HG2 -0.48 0.25 0.08 -0.04 2.34 2.15 1awoA14 GLU 101 HG3 -1.06 -0.06 -0.12 -0.04 2.34 1.06 1awoA14 ALA 102 H -0.19 0.52 0.29 -0.55 8.40 8.47 1awoA14 ALA 102 HA -0.11 -0.05 1.00 -0.75 4.34 4.42 1awoA14 ALA 102 HB3 -0.01 0.02 -0.21 -0.04 1.41 1.16 1awoA14 GLN 103 H -0.05 0.37 0.22 -0.55 8.47 8.46 1awoA14 GLN 103 HA -0.07 0.17 1.15 -0.75 4.36 4.86 1awoA14 GLN 103 HB2 -0.04 0.01 0.13 -0.04 2.15 2.20 1awoA14 GLN 103 HB3 -0.04 0.08 0.02 -0.04 2.02 2.04 1awoA14 GLN 103 HG2 -0.07 0.03 -0.07 -0.04 2.40 2.25 1awoA14 GLN 103 HG3 -0.11 -0.04 -0.54 -0.04 2.39 1.66 1awoA14 GLN 103 HE21 -0.08 -0.01 -0.10 -0.04 6.97 6.75 1awoA14 GLN 103 HE22 -0.06 0.05 -0.07 -0.04 7.69 7.57 1awoA14 THR 104 H -0.04 0.73 0.39 -0.55 8.28 8.81 1awoA14 THR 104 HA -0.01 0.26 0.97 -0.75 4.39 4.87 1awoA14 THR 104 HB 0.00 -0.03 0.11 -0.04 4.32 4.36 1awoA14 THR 104 HG23 0.00 0.02 -0.34 -0.04 1.22 0.86 1awoA14 LYS 105 H -0.00 0.22 0.22 -0.55 8.42 8.31 1awoA14 LYS 105 HA -0.01 0.14 0.49 -0.75 4.32 4.19 1awoA14 LYS 105 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 1awoA14 LYS 105 HB3 -0.00 0.03 0.15 -0.04 1.79 1.93 1awoA14 LYS 105 HG2 0.00 0.01 0.13 -0.04 1.46 1.56 1awoA14 LYS 105 HG3 0.00 0.01 -0.08 -0.04 1.46 1.35 1awoA14 LYS 105 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 1awoA14 LYS 105 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1awoA14 LYS 105 HE2 0.00 0.01 0.07 -0.04 2.99 3.03 1awoA14 LYS 105 HE3 0.01 -0.02 0.04 -0.04 2.99 2.98 1awoA14 ASN 106 H -0.00 -0.01 -0.19 -0.55 8.53 7.78 1awoA14 ASN 106 HA -0.00 0.11 0.44 -0.75 4.76 4.56 1awoA14 ASN 106 HB2 -0.00 -0.03 -0.11 -0.04 2.88 2.69 1awoA14 ASN 106 HB3 0.00 0.04 0.03 -0.04 2.79 2.82 1awoA14 ASN 106 HD21 0.02 0.15 0.01 -0.04 7.03 7.17 1awoA14 ASN 106 HD22 0.02 -0.07 0.05 -0.04 7.74 7.70 1awoA14 GLY 107 H -0.02 0.19 -0.46 -0.55 8.43 7.59 1awoA14 GLY 107 HA2 -0.02 0.09 0.20 -0.51 4.01 3.77 1awoA14 GLY 107 HA3 -0.03 0.06 0.52 -0.51 4.01 4.06 1awoA14 GLN 108 H -0.05 0.27 0.11 -0.55 8.47 8.26 1awoA14 GLN 108 HA -0.08 0.10 0.87 -0.75 4.36 4.49 1awoA14 GLN 108 HB2 -0.06 -0.04 0.01 -0.04 2.15 2.01 1awoA14 GLN 108 HB3 -0.11 0.04 -0.02 -0.04 2.02 1.89 1awoA14 GLN 108 HG2 -0.09 0.04 0.15 -0.04 2.40 2.46 1awoA14 GLN 108 HG3 -0.06 0.22 -0.02 -0.04 2.39 2.50 1awoA14 GLN 108 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.85 1awoA14 GLN 108 HE22 -0.04 -0.01 -0.05 -0.04 7.69 7.55 1awoA14 GLY 109 H -0.12 0.39 0.15 -0.55 8.43 8.31 1awoA14 GLY 109 HA2 -0.09 0.14 0.53 -0.51 4.01 4.08 1awoA14 GLY 109 HA3 -0.08 -0.01 0.14 -0.51 4.01 3.54 1awoA14 TRP 110 H 0.17 0.16 0.10 -0.55 7.97 7.84 1awoA14 TRP 110 HA 0.09 0.09 0.71 -0.75 4.62 4.75 1awoA14 TRP 110 HB2 -0.04 0.16 0.14 -0.04 3.23 3.44 1awoA14 TRP 110 HB3 0.28 -0.02 -0.01 -0.04 3.23 3.45 1awoA14 TRP 110 HD1 -0.08 0.07 -0.03 -0.04 7.22 7.14 1awoA14 TRP 110 HE1 -0.05 0.01 -0.06 -0.04 10.20 10.06 1awoA14 TRP 110 HE3 0.40 0.02 -0.24 -0.04 7.59 7.73 1awoA14 TRP 110 HZ2 0.01 0.02 -0.07 -0.04 7.44 7.37 1awoA14 TRP 110 HZ3 0.17 -0.02 -0.78 -0.04 7.13 6.47 1awoA14 TRP 110 HH2 0.05 -0.07 -0.09 -0.04 7.19 7.04 1awoA14 VAL 111 H 0.71 0.34 0.15 -0.55 8.24 8.90 1awoA14 VAL 111 HA 0.49 0.12 0.59 -0.75 4.13 4.58 1awoA14 VAL 111 HB 0.13 0.02 -0.43 -0.04 2.12 1.81 1awoA14 VAL 111 HG13 0.06 -0.00 -0.19 -0.04 0.97 0.80 1awoA14 VAL 111 HG23 0.32 0.02 -0.10 -0.04 0.95 1.15 1awoA14 PRO 112 HA -0.83 0.06 0.72 -0.51 4.44 3.88 1awoA14 PRO 112 HB2 -0.72 -0.11 0.10 -0.04 2.28 1.51 1awoA14 PRO 112 HB3 -2.11 0.11 0.17 -0.04 2.02 0.15 1awoA14 PRO 112 HG2 -1.22 0.04 0.09 -0.04 2.03 0.90 1awoA14 PRO 112 HG3 -1.35 0.10 0.09 -0.04 2.03 0.83 1awoA14 PRO 112 HD2 -0.28 0.15 0.21 -0.04 3.68 3.72 1awoA14 PRO 112 HD3 -0.12 0.17 0.14 -0.04 3.65 3.80 1awoA14 SER 113 H -0.30 0.25 0.21 -0.55 8.46 8.08 1awoA14 SER 113 HA -0.13 0.10 0.35 -0.75 4.49 4.07 1awoA14 SER 113 HB2 -0.11 0.08 0.01 -0.04 3.95 3.90 1awoA14 SER 113 HB3 -0.15 0.02 0.05 -0.04 3.93 3.81 1awoA14 ASN 114 H -0.21 -0.03 -0.47 -0.55 8.53 7.27 1awoA14 ASN 114 HA -0.02 0.18 0.51 -0.75 4.76 4.67 1awoA14 ASN 114 HB2 -0.14 -0.07 0.08 -0.04 2.88 2.71 1awoA14 ASN 114 HB3 0.05 0.03 -0.07 -0.04 2.79 2.76 1awoA14 ASN 114 HD21 -0.09 -0.03 0.03 -0.04 7.03 6.90 1awoA14 ASN 114 HD22 -0.04 0.01 0.02 -0.04 7.74 7.69 1awoA14 TYR 115 H 0.08 0.52 -0.30 -0.55 8.29 8.04 1awoA14 TYR 115 HA 0.02 0.10 0.80 -0.75 4.56 4.73 1awoA14 TYR 115 HB2 -0.07 0.19 0.14 -0.04 3.06 3.28 1awoA14 TYR 115 HB3 0.06 0.01 0.06 -0.04 2.98 3.07 1awoA14 TYR 115 HD2 -0.11 -0.05 -0.20 -0.04 7.15 6.75 1awoA14 TYR 115 HE2 -0.54 -0.07 0.06 -0.04 6.85 6.26 1awoA14 ILE 116 H 0.06 0.28 -0.31 -0.55 8.25 7.73 1awoA14 ILE 116 HA 0.09 -0.02 0.99 -0.75 4.18 4.49 1awoA14 ILE 116 HB 0.09 0.03 -0.15 -0.04 1.89 1.81 1awoA14 ILE 116 HG12 -0.01 -0.02 -0.28 -0.04 1.49 1.14 1awoA14 ILE 116 HG13 -0.01 -0.01 0.01 -0.04 1.21 1.16 1awoA14 ILE 116 HG23 0.11 0.04 -0.32 -0.04 0.93 0.72 1awoA14 ILE 116 HD13 -0.19 0.01 -0.18 -0.04 0.88 0.48 1awoA14 THR 117 H 0.10 0.86 0.33 -0.55 8.28 9.03 1awoA14 THR 117 HA 0.08 0.17 0.81 -0.75 4.39 4.69 1awoA14 THR 117 HB 0.05 0.03 -0.02 -0.04 4.32 4.34 1awoA14 THR 117 HG23 0.04 -0.04 -0.07 -0.04 1.22 1.11 1awoA14 PRO 118 HA 0.27 0.07 0.61 -0.51 4.44 4.88 1awoA14 PRO 118 HB2 0.11 0.03 -0.05 -0.04 2.28 2.33 1awoA14 PRO 118 HB3 0.35 -0.01 0.03 -0.04 2.02 2.35 1awoA14 PRO 118 HG2 0.09 0.05 0.02 -0.04 2.03 2.15 1awoA14 PRO 118 HG3 0.15 0.03 0.05 -0.04 2.03 2.21 1awoA14 PRO 118 HD2 0.09 0.12 0.23 -0.04 3.68 4.08 1awoA14 PRO 118 HD3 0.11 0.16 0.22 -0.04 3.65 4.11 1awoA14 VAL 119 H -0.01 0.26 0.25 -0.55 8.24 8.18 1awoA14 VAL 119 HA 0.01 0.11 0.53 -0.75 4.13 4.03 1awoA14 VAL 119 HB -0.04 -0.05 0.28 -0.04 2.12 2.27 1awoA14 VAL 119 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 1awoA14 VAL 119 HG23 -0.04 -0.02 0.04 -0.04 0.95 0.89 1awoA14 SER 120 H -0.01 0.11 0.06 -0.55 8.46 8.07 1awoA14 SER 120 HA 0.00 0.22 0.40 -0.75 4.49 4.36 1awoA14 SER 120 HB2 -0.01 -0.03 0.12 -0.04 3.95 3.99 1awoA14 SER 120 HB3 -0.00 0.03 0.08 -0.04 3.93 3.99