============================================================================= 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 7.715 2.088 1.445 -99.200 -91.000 TYR 7 0.840 14.400 13.528 -2.489 -99.200 -91.000 PHE 9 1.000 23.077 6.261 0.199 -99.200 -91.000 TYR 30 0.840 9.603 -1.916 6.415 -99.200 -91.000 HIS 32 0.900 14.313 -3.782 17.645 -99.200 -91.000 TRP 36 1.040 19.706 4.896 8.087 -99.200 -91.000 TRP6 36 1.020 21.049 5.064 6.168 -99.200 -91.000 TRP 47 1.040 22.063 -1.125 6.905 -99.200 -91.000 TRP6 47 1.020 19.861 -1.271 7.707 -99.200 -91.000 TYR 52 0.840 19.570 10.228 0.764 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA20 SER 64 H -0.13 0.35 0.20 -0.55 8.46 8.34 1awoA20 SER 64 HA -0.10 -0.06 0.17 -0.75 4.49 3.75 1awoA20 SER 64 HB2 -0.08 0.03 0.08 -0.04 3.95 3.94 1awoA20 SER 64 HB3 -0.14 -0.02 0.01 -0.04 3.93 3.73 1awoA20 LEU 65 H -0.18 0.08 0.12 -0.55 8.37 7.84 1awoA20 LEU 65 HA -0.60 0.24 0.85 -0.75 4.35 4.10 1awoA20 LEU 65 HB2 -0.09 -0.04 0.07 -0.04 1.64 1.54 1awoA20 LEU 65 HB3 -0.04 0.04 0.14 -0.04 1.64 1.74 1awoA20 LEU 65 HG -0.01 0.02 -0.00 -0.04 1.64 1.61 1awoA20 LEU 65 HD13 0.03 0.03 0.04 -0.04 0.93 1.00 1awoA20 LEU 65 HD23 -0.06 -0.04 -0.12 -0.04 0.89 0.63 1awoA20 PHE 66 H 0.14 0.16 0.22 -0.55 8.34 8.30 1awoA20 PHE 66 HA 0.03 0.13 1.06 -0.75 4.62 5.08 1awoA20 PHE 66 HB2 0.04 -0.10 -0.12 -0.04 3.15 2.94 1awoA20 PHE 66 HB3 0.05 0.13 -0.54 -0.04 3.06 2.65 1awoA20 PHE 66 HD2 0.05 -0.05 -0.06 -0.04 7.28 7.17 1awoA20 PHE 66 HE2 0.12 0.04 -0.06 -0.04 7.38 7.43 1awoA20 PHE 66 HZ 0.16 0.01 -0.05 -0.04 7.32 7.40 1awoA20 VAL 67 H 0.15 0.60 0.33 -0.55 8.24 8.76 1awoA20 VAL 67 HA 0.09 0.41 1.07 -0.75 4.13 4.94 1awoA20 VAL 67 HB 0.05 0.06 -0.04 -0.04 2.12 2.15 1awoA20 VAL 67 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 1awoA20 VAL 67 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.88 1awoA20 ALA 68 H 0.07 0.24 0.29 -0.55 8.40 8.45 1awoA20 ALA 68 HA 0.12 0.03 0.64 -0.75 4.34 4.37 1awoA20 ALA 68 HB3 0.08 0.01 0.10 -0.04 1.41 1.56 1awoA20 LEU 69 H 0.14 0.20 0.43 -0.55 8.37 8.59 1awoA20 LEU 69 HA 0.00 0.03 0.70 -0.75 4.35 4.33 1awoA20 LEU 69 HB2 0.11 0.05 0.18 -0.04 1.64 1.93 1awoA20 LEU 69 HB3 -0.03 0.01 0.01 -0.04 1.64 1.59 1awoA20 LEU 69 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 1awoA20 LEU 69 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1awoA20 LEU 69 HD23 -0.12 -0.01 0.02 -0.04 0.89 0.73 1awoA20 TYR 70 H 0.30 0.34 0.19 -0.55 8.29 8.56 1awoA20 TYR 70 HA 0.01 0.10 0.80 -0.75 4.56 4.72 1awoA20 TYR 70 HB2 -0.01 0.25 0.20 -0.04 3.06 3.47 1awoA20 TYR 70 HB3 -0.10 0.04 0.09 -0.04 2.98 2.97 1awoA20 TYR 70 HD2 -0.09 -0.03 -0.01 -0.04 7.15 6.98 1awoA20 TYR 70 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.70 1awoA20 ASP 71 H 0.19 0.11 0.16 -0.55 8.40 8.32 1awoA20 ASP 71 HA 0.20 0.17 0.58 -0.75 4.63 4.83 1awoA20 ASP 71 HB2 0.14 0.00 -0.03 -0.04 2.71 2.79 1awoA20 ASP 71 HB3 0.13 0.08 0.12 -0.04 2.70 2.98 1awoA20 PHE 72 H 0.29 0.52 0.17 -0.55 8.34 8.76 1awoA20 PHE 72 HA 0.17 0.13 0.97 -0.75 4.62 5.14 1awoA20 PHE 72 HB2 -0.02 0.06 -0.10 -0.04 3.15 3.05 1awoA20 PHE 72 HB3 0.02 -0.21 0.26 -0.04 3.06 3.09 1awoA20 PHE 72 HD2 -0.36 -0.01 -0.17 -0.04 7.28 6.69 1awoA20 PHE 72 HE2 -0.02 -0.01 -0.11 -0.04 7.38 7.20 1awoA20 PHE 72 HZ 0.19 -0.03 -0.06 -0.04 7.32 7.37 1awoA20 VAL 73 H -0.23 0.17 0.03 -0.55 8.24 7.66 1awoA20 VAL 73 HA 0.13 0.22 0.84 -0.75 4.13 4.57 1awoA20 VAL 73 HB 0.01 -0.02 0.07 -0.04 2.12 2.15 1awoA20 VAL 73 HG13 0.04 0.02 0.07 -0.04 0.97 1.06 1awoA20 VAL 73 HG23 0.09 0.03 -0.25 -0.04 0.95 0.78 1awoA20 ALA 74 H -0.71 0.06 -0.10 -0.55 8.40 7.10 1awoA20 ALA 74 HA -0.17 0.13 0.49 -0.75 4.34 4.04 1awoA20 ALA 74 HB3 -0.45 -0.00 0.01 -0.04 1.41 0.92 1awoA20 SER 75 H 0.02 0.21 0.08 -0.55 8.46 8.23 1awoA20 SER 75 HA 0.08 0.13 0.68 -0.75 4.49 4.63 1awoA20 SER 75 HB2 0.03 0.01 0.02 -0.04 3.95 3.97 1awoA20 SER 75 HB3 0.03 0.11 -0.21 -0.04 3.93 3.83 1awoA20 GLY 76 H 0.06 0.29 0.06 -0.55 8.43 8.30 1awoA20 GLY 76 HA2 0.01 0.07 0.30 -0.51 4.01 3.89 1awoA20 GLY 76 HA3 0.01 0.07 0.44 -0.51 4.01 4.02 1awoA20 ASP 77 H -0.02 0.18 0.11 -0.55 8.40 8.12 1awoA20 ASP 77 HA 0.02 0.20 0.91 -0.75 4.63 5.01 1awoA20 ASP 77 HB2 -0.02 -0.00 0.09 -0.04 2.71 2.74 1awoA20 ASP 77 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 1awoA20 ASN 78 H 0.04 0.15 0.14 -0.55 8.53 8.31 1awoA20 ASN 78 HA 0.07 0.06 0.41 -0.75 4.76 4.55 1awoA20 ASN 78 HB2 0.22 0.10 0.05 -0.04 2.88 3.21 1awoA20 ASN 78 HB3 0.30 -0.01 0.12 -0.04 2.79 3.15 1awoA20 ASN 78 HD21 0.07 0.02 0.03 -0.04 7.03 7.11 1awoA20 ASN 78 HD22 0.05 0.02 0.01 -0.04 7.74 7.79 1awoA20 THR 79 H 0.07 0.16 -0.04 -0.55 8.28 7.92 1awoA20 THR 79 HA 0.18 0.19 0.85 -0.75 4.39 4.86 1awoA20 THR 79 HB 0.11 -0.04 -0.45 -0.04 4.32 3.90 1awoA20 THR 79 HG23 0.21 -0.01 -0.40 -0.04 1.22 0.97 1awoA20 LEU 80 H -0.29 0.29 0.07 -0.55 8.37 7.90 1awoA20 LEU 80 HA -0.11 0.13 0.71 -0.75 4.35 4.33 1awoA20 LEU 80 HB2 -0.10 -0.12 -0.59 -0.04 1.64 0.79 1awoA20 LEU 80 HB3 -0.29 0.02 -0.17 -0.04 1.64 1.15 1awoA20 LEU 80 HG -0.09 -0.02 -0.50 -0.04 1.64 0.99 1awoA20 LEU 80 HD13 -0.09 0.04 -0.34 -0.04 0.93 0.50 1awoA20 LEU 80 HD23 -0.10 0.01 -0.50 -0.04 0.89 0.26 1awoA20 SER 81 H -0.05 0.20 -0.02 -0.55 8.46 8.03 1awoA20 SER 81 HA 0.14 0.16 0.95 -0.75 4.49 4.98 1awoA20 SER 81 HB2 0.08 -0.04 0.13 -0.04 3.95 4.07 1awoA20 SER 81 HB3 0.16 0.14 0.06 -0.04 3.93 4.25 1awoA20 ILE 82 H 0.11 0.18 0.19 -0.55 8.25 8.18 1awoA20 ILE 82 HA 0.04 0.19 0.85 -0.75 4.18 4.50 1awoA20 ILE 82 HB 0.05 0.13 -0.03 -0.04 1.89 2.01 1awoA20 ILE 82 HG12 -0.05 0.02 -0.30 -0.04 1.49 1.12 1awoA20 ILE 82 HG13 -0.09 -0.16 -0.74 -0.04 1.21 0.17 1awoA20 ILE 82 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1awoA20 ILE 82 HD13 -0.03 0.02 -0.13 -0.04 0.88 0.71 1awoA20 THR 83 H 0.05 0.18 0.16 -0.55 8.28 8.12 1awoA20 THR 83 HA 0.09 0.08 0.95 -0.75 4.39 4.76 1awoA20 THR 83 HB 0.04 0.09 0.00 -0.04 4.32 4.41 1awoA20 THR 83 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 1awoA20 LYS 84 H 0.06 0.01 0.02 -0.55 8.42 7.96 1awoA20 LYS 84 HA 0.06 0.26 0.05 -0.75 4.32 3.93 1awoA20 LYS 84 HB2 -0.02 0.40 0.08 -0.04 1.87 2.29 1awoA20 LYS 84 HB3 0.03 -0.14 -0.02 -0.04 1.79 1.62 1awoA20 LYS 84 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 1awoA20 LYS 84 HG3 0.01 -0.03 -0.32 -0.04 1.46 1.07 1awoA20 LYS 84 HD2 -0.01 -0.01 -0.07 -0.04 1.69 1.56 1awoA20 LYS 84 HD3 -0.04 0.05 0.15 -0.04 1.68 1.80 1awoA20 LYS 84 HE2 -0.05 -0.00 0.04 -0.04 2.99 2.94 1awoA20 LYS 84 HE3 -0.05 -0.00 0.04 -0.04 2.99 2.93 1awoA20 GLY 85 H 0.00 0.22 0.19 -0.55 8.43 8.30 1awoA20 GLY 85 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 1awoA20 GLY 85 HA3 0.00 -0.04 0.35 -0.51 4.01 3.81 1awoA20 GLU 86 H 0.03 0.24 -0.34 -0.55 8.60 7.99 1awoA20 GLU 86 HA 0.02 0.16 1.01 -0.75 4.29 4.73 1awoA20 GLU 86 HB2 0.03 0.32 -0.09 -0.04 2.09 2.31 1awoA20 GLU 86 HB3 0.03 -0.05 0.00 -0.04 1.99 1.94 1awoA20 GLU 86 HG2 0.02 -0.03 0.15 -0.04 2.34 2.44 1awoA20 GLU 86 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 1awoA20 LYS 87 H 0.01 0.15 0.12 -0.55 8.42 8.14 1awoA20 LYS 87 HA 0.02 0.11 0.63 -0.75 4.32 4.33 1awoA20 LYS 87 HB2 0.01 0.00 0.17 -0.04 1.87 2.01 1awoA20 LYS 87 HB3 0.01 -0.01 0.23 -0.04 1.79 1.97 1awoA20 LYS 87 HG2 0.01 -0.00 -0.01 -0.04 1.46 1.42 1awoA20 LYS 87 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 1awoA20 LYS 87 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 1awoA20 LYS 87 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 1awoA20 LYS 87 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1awoA20 LYS 87 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1awoA20 LEU 88 H 0.03 0.37 0.21 -0.55 8.37 8.43 1awoA20 LEU 88 HA 0.01 0.19 0.87 -0.75 4.35 4.67 1awoA20 LEU 88 HB2 0.01 0.03 -0.08 -0.04 1.64 1.56 1awoA20 LEU 88 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.55 1awoA20 LEU 88 HG 0.01 0.05 -0.38 -0.04 1.64 1.28 1awoA20 LEU 88 HD13 -0.03 0.04 -0.22 -0.04 0.93 0.68 1awoA20 LEU 88 HD23 0.04 -0.02 -0.18 -0.04 0.89 0.69 1awoA20 ARG 89 H 0.02 0.25 0.19 -0.55 8.46 8.38 1awoA20 ARG 89 HA 0.12 0.30 0.97 -0.75 4.34 4.97 1awoA20 ARG 89 HB2 0.05 -0.04 -0.01 -0.04 1.90 1.86 1awoA20 ARG 89 HB3 0.13 -0.15 0.22 -0.04 1.80 1.95 1awoA20 ARG 89 HG2 0.05 0.00 -0.12 -0.04 1.67 1.56 1awoA20 ARG 89 HG3 0.05 -0.17 -0.69 -0.04 1.67 0.82 1awoA20 ARG 89 HD2 0.02 -0.05 -0.16 -0.04 3.22 2.99 1awoA20 ARG 89 HD3 0.02 0.00 -0.08 -0.04 3.22 3.12 1awoA20 VAL 90 H 0.25 0.09 0.11 -0.55 8.24 8.14 1awoA20 VAL 90 HA -0.04 0.07 0.48 -0.75 4.13 3.88 1awoA20 VAL 90 HB 0.03 -0.04 0.04 -0.04 2.12 2.11 1awoA20 VAL 90 HG13 -0.27 0.02 -0.20 -0.04 0.97 0.48 1awoA20 VAL 90 HG23 -0.15 0.01 -0.14 -0.04 0.95 0.63 1awoA20 LEU 91 H -0.13 0.35 0.40 -0.55 8.37 8.44 1awoA20 LEU 91 HA -0.06 0.17 0.90 -0.75 4.35 4.61 1awoA20 LEU 91 HB2 -0.09 -0.02 0.16 -0.04 1.64 1.64 1awoA20 LEU 91 HB3 -0.10 -0.01 -0.02 -0.04 1.64 1.47 1awoA20 LEU 91 HG -0.03 0.05 -0.06 -0.04 1.64 1.56 1awoA20 LEU 91 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 1awoA20 LEU 91 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.82 1awoA20 GLY 92 H -0.26 0.45 0.33 -0.55 8.43 8.40 1awoA20 GLY 92 HA2 -0.53 0.18 0.74 -0.51 4.01 3.89 1awoA20 GLY 92 HA3 -0.20 0.02 0.32 -0.51 4.01 3.64 1awoA20 TYR 93 H 0.03 0.24 0.23 -0.55 8.29 8.24 1awoA20 TYR 93 HA 0.15 0.02 1.17 -0.75 4.56 5.15 1awoA20 TYR 93 HB2 0.08 0.12 0.07 -0.04 3.06 3.29 1awoA20 TYR 93 HB3 0.08 0.03 0.14 -0.04 2.98 3.19 1awoA20 TYR 93 HD2 0.02 0.01 -0.02 -0.04 7.15 7.11 1awoA20 TYR 93 HE2 0.04 0.02 -0.08 -0.04 6.85 6.79 1awoA20 ASN 94 H 0.43 0.46 0.43 -0.55 8.53 9.31 1awoA20 ASN 94 HA 0.37 0.08 0.49 -0.75 4.76 4.95 1awoA20 ASN 94 HB2 0.43 -0.03 0.12 -0.04 2.88 3.36 1awoA20 ASN 94 HB3 0.54 0.15 0.17 -0.04 2.79 3.60 1awoA20 ASN 94 HD21 0.22 0.38 0.22 -0.04 7.03 7.81 1awoA20 ASN 94 HD22 0.09 -0.24 -0.34 -0.04 7.74 7.21 1awoA20 HIS 95 H 0.28 0.11 0.12 -0.55 8.41 8.38 1awoA20 HIS 95 HA 0.09 0.15 0.51 -0.75 4.63 4.63 1awoA20 HIS 95 HB2 0.08 0.02 0.15 -0.04 3.26 3.47 1awoA20 HIS 95 HB3 0.07 -0.03 0.21 -0.04 3.20 3.41 1awoA20 HIS 95 HD2 0.05 0.02 0.02 -0.04 6.97 7.01 1awoA20 HIS 95 HE1 0.02 -0.00 0.03 -0.04 7.75 7.76 1awoA20 ASN 96 H 0.06 0.93 -0.06 -0.55 8.53 8.91 1awoA20 ASN 96 HA -0.11 0.06 0.26 -0.75 4.76 4.21 1awoA20 ASN 96 HB2 -0.02 -0.00 -0.51 -0.04 2.88 2.30 1awoA20 ASN 96 HB3 -0.01 -0.09 -0.09 -0.04 2.79 2.56 1awoA20 ASN 96 HD21 -0.20 -0.08 0.07 -0.04 7.03 6.78 1awoA20 ASN 96 HD22 -0.48 0.31 0.12 -0.04 7.74 7.64 1awoA20 GLY 97 H -0.02 0.19 0.04 -0.55 8.43 8.09 1awoA20 GLY 97 HA2 0.02 0.18 0.71 -0.51 4.01 4.41 1awoA20 GLY 97 HA3 -0.01 0.05 0.37 -0.51 4.01 3.91 1awoA20 GLU 98 H 0.10 0.23 -0.31 -0.55 8.60 8.07 1awoA20 GLU 98 HA 0.10 0.26 1.01 -0.75 4.29 4.89 1awoA20 GLU 98 HB2 0.07 -0.04 -0.04 -0.04 2.09 2.03 1awoA20 GLU 98 HB3 0.21 0.02 -0.05 -0.04 1.99 2.12 1awoA20 GLU 98 HG2 0.10 0.02 0.01 -0.04 2.34 2.43 1awoA20 GLU 98 HG3 0.04 0.04 -0.21 -0.04 2.34 2.17 1awoA20 TRP 99 H 0.22 0.17 0.18 -0.55 7.97 7.99 1awoA20 TRP 99 HA 0.05 0.14 0.90 -0.75 4.62 4.96 1awoA20 TRP 99 HB2 -0.67 -0.03 -0.02 -0.04 3.23 2.46 1awoA20 TRP 99 HB3 -0.09 0.03 -0.04 -0.04 3.23 3.10 1awoA20 TRP 99 HD1 -0.13 -0.15 -0.59 -0.04 7.22 6.30 1awoA20 TRP 99 HE1 -0.06 0.02 -0.04 -0.04 10.20 10.08 1awoA20 TRP 99 HE3 0.24 -0.07 -0.25 -0.04 7.59 7.47 1awoA20 TRP 99 HZ2 -0.00 0.02 -0.02 -0.04 7.44 7.39 1awoA20 TRP 99 HZ3 0.14 0.08 -0.30 -0.04 7.13 7.01 1awoA20 TRP 99 HH2 0.21 -0.01 -0.04 -0.04 7.19 7.31 1awoA20 CYS 100 H 0.43 0.57 0.29 -0.55 8.50 9.24 1awoA20 CYS 100 HA 0.48 -0.05 1.10 -0.75 4.58 5.35 1awoA20 CYS 100 HB2 0.06 0.01 0.02 -0.04 2.97 3.02 1awoA20 CYS 100 HB3 0.03 0.30 0.16 -0.04 2.97 3.42 1awoA20 GLU 101 H -0.09 0.19 0.13 -0.55 8.60 8.28 1awoA20 GLU 101 HA -0.39 0.10 0.71 -0.75 4.29 3.96 1awoA20 GLU 101 HB2 -0.68 -0.06 0.02 -0.04 2.09 1.33 1awoA20 GLU 101 HB3 -0.31 -0.05 0.04 -0.04 1.99 1.63 1awoA20 GLU 101 HG2 -0.35 0.11 -0.04 -0.04 2.34 2.03 1awoA20 GLU 101 HG3 -0.80 0.01 -0.07 -0.04 2.34 1.44 1awoA20 ALA 102 H -0.15 0.49 0.34 -0.55 8.40 8.53 1awoA20 ALA 102 HA -0.09 0.06 0.97 -0.75 4.34 4.51 1awoA20 ALA 102 HB3 -0.05 0.03 -0.15 -0.04 1.41 1.19 1awoA20 GLN 103 H -0.05 0.30 0.24 -0.55 8.47 8.41 1awoA20 GLN 103 HA -0.07 0.15 1.13 -0.75 4.36 4.82 1awoA20 GLN 103 HB2 -0.05 -0.01 0.05 -0.04 2.15 2.11 1awoA20 GLN 103 HB3 -0.05 0.10 0.11 -0.04 2.02 2.14 1awoA20 GLN 103 HG2 -0.08 0.01 -0.02 -0.04 2.40 2.27 1awoA20 GLN 103 HG3 -0.10 -0.07 -0.53 -0.04 2.39 1.65 1awoA20 GLN 103 HE21 -0.11 -0.02 -0.14 -0.04 6.97 6.66 1awoA20 GLN 103 HE22 -0.07 0.01 -0.07 -0.04 7.69 7.52 1awoA20 THR 104 H -0.04 0.65 0.41 -0.55 8.28 8.76 1awoA20 THR 104 HA -0.02 0.21 0.88 -0.75 4.39 4.70 1awoA20 THR 104 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 1awoA20 THR 104 HG23 -0.04 0.07 -0.51 -0.04 1.22 0.70 1awoA20 LYS 105 H -0.01 0.17 0.16 -0.55 8.42 8.19 1awoA20 LYS 105 HA -0.01 0.07 0.40 -0.75 4.32 4.03 1awoA20 LYS 105 HB2 -0.00 0.03 0.19 -0.04 1.87 2.05 1awoA20 LYS 105 HB3 -0.00 -0.07 0.15 -0.04 1.79 1.83 1awoA20 LYS 105 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 1awoA20 LYS 105 HG3 -0.00 0.04 -0.15 -0.04 1.46 1.31 1awoA20 LYS 105 HD2 -0.00 0.00 0.09 -0.04 1.69 1.74 1awoA20 LYS 105 HD3 -0.00 -0.00 0.05 -0.04 1.68 1.68 1awoA20 LYS 105 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 1awoA20 LYS 105 HE3 -0.01 0.02 0.06 -0.04 2.99 3.02 1awoA20 ASN 106 H -0.01 0.05 -0.25 -0.55 8.53 7.78 1awoA20 ASN 106 HA -0.01 0.25 0.89 -0.75 4.76 5.14 1awoA20 ASN 106 HB2 -0.00 -0.05 0.07 -0.04 2.88 2.86 1awoA20 ASN 106 HB3 -0.01 0.00 0.23 -0.04 2.79 2.97 1awoA20 ASN 106 HD21 -0.00 -0.09 -0.16 -0.04 7.03 6.74 1awoA20 ASN 106 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.64 1awoA20 GLY 107 H -0.02 0.50 -0.12 -0.55 8.43 8.24 1awoA20 GLY 107 HA2 -0.02 0.08 0.46 -0.51 4.01 4.02 1awoA20 GLY 107 HA3 -0.02 0.07 0.30 -0.51 4.01 3.85 1awoA20 GLN 108 H -0.04 0.32 0.21 -0.55 8.47 8.41 1awoA20 GLN 108 HA -0.07 0.15 0.76 -0.75 4.36 4.44 1awoA20 GLN 108 HB2 -0.06 -0.01 -0.15 -0.04 2.15 1.89 1awoA20 GLN 108 HB3 -0.08 -0.02 -0.00 -0.04 2.02 1.88 1awoA20 GLN 108 HG2 -0.15 0.01 0.11 -0.04 2.40 2.34 1awoA20 GLN 108 HG3 -0.10 0.10 0.22 -0.04 2.39 2.56 1awoA20 GLN 108 HE21 -0.17 0.03 -0.14 -0.04 6.97 6.65 1awoA20 GLN 108 HE22 -0.13 -0.03 -0.08 -0.04 7.69 7.41 1awoA20 GLY 109 H -0.13 0.56 0.23 -0.55 8.43 8.55 1awoA20 GLY 109 HA2 -0.14 0.00 0.23 -0.51 4.01 3.60 1awoA20 GLY 109 HA3 -0.05 0.25 0.18 -0.51 4.01 3.88 1awoA20 TRP 110 H 0.17 0.14 -0.29 -0.55 7.97 7.45 1awoA20 TRP 110 HA 0.11 0.08 0.59 -0.75 4.62 4.65 1awoA20 TRP 110 HB2 0.00 0.35 0.19 -0.04 3.23 3.73 1awoA20 TRP 110 HB3 0.31 -0.05 -0.04 -0.04 3.23 3.42 1awoA20 TRP 110 HD1 -0.07 0.17 0.07 -0.04 7.22 7.34 1awoA20 TRP 110 HE1 -0.04 -0.01 -0.04 -0.04 10.20 10.07 1awoA20 TRP 110 HE3 0.37 0.03 -0.18 -0.04 7.59 7.76 1awoA20 TRP 110 HZ2 0.02 0.01 -0.06 -0.04 7.44 7.37 1awoA20 TRP 110 HZ3 0.19 -0.05 -0.87 -0.04 7.13 6.35 1awoA20 TRP 110 HH2 0.10 -0.05 -0.08 -0.04 7.19 7.12 1awoA20 VAL 111 H 0.67 0.39 0.20 -0.55 8.24 8.95 1awoA20 VAL 111 HA -0.04 0.15 0.71 -0.75 4.13 4.20 1awoA20 VAL 111 HB -0.05 -0.02 -0.39 -0.04 2.12 1.61 1awoA20 VAL 111 HG13 -0.01 0.04 -0.18 -0.04 0.97 0.78 1awoA20 VAL 111 HG23 -0.15 0.03 -0.11 -0.04 0.95 0.68 1awoA20 PRO 112 HA -1.08 0.09 0.69 -0.51 4.44 3.64 1awoA20 PRO 112 HB2 -0.48 -0.11 0.06 -0.04 2.28 1.71 1awoA20 PRO 112 HB3 -2.01 0.11 0.13 -0.04 2.02 0.21 1awoA20 PRO 112 HG2 -0.53 0.04 0.05 -0.04 2.03 1.55 1awoA20 PRO 112 HG3 -0.69 0.07 0.05 -0.04 2.03 1.42 1awoA20 PRO 112 HD2 -0.19 0.15 0.17 -0.04 3.68 3.78 1awoA20 PRO 112 HD3 -0.14 0.16 0.12 -0.04 3.65 3.75 1awoA20 SER 113 H -0.33 0.26 0.23 -0.55 8.46 8.07 1awoA20 SER 113 HA -0.13 0.14 0.49 -0.75 4.49 4.23 1awoA20 SER 113 HB2 -0.12 0.09 0.02 -0.04 3.95 3.90 1awoA20 SER 113 HB3 -0.15 0.01 0.05 -0.04 3.93 3.79 1awoA20 ASN 114 H -0.19 0.00 -0.24 -0.55 8.53 7.56 1awoA20 ASN 114 HA -0.13 0.17 0.44 -0.75 4.76 4.49 1awoA20 ASN 114 HB2 -0.11 0.03 0.08 -0.04 2.88 2.83 1awoA20 ASN 114 HB3 -0.08 -0.07 0.05 -0.04 2.79 2.65 1awoA20 ASN 114 HD21 -0.18 0.01 0.06 -0.04 7.03 6.88 1awoA20 ASN 114 HD22 -0.30 -0.00 0.02 -0.04 7.74 7.42 1awoA20 TYR 115 H 0.08 0.20 -0.56 -0.55 8.29 7.45 1awoA20 TYR 115 HA -0.16 0.16 0.74 -0.75 4.56 4.54 1awoA20 TYR 115 HB2 -0.03 0.15 0.00 -0.04 3.06 3.14 1awoA20 TYR 115 HB3 0.10 0.01 -0.13 -0.04 2.98 2.92 1awoA20 TYR 115 HD2 -0.01 -0.05 -0.29 -0.04 7.15 6.76 1awoA20 TYR 115 HE2 -0.10 0.03 0.08 -0.04 6.85 6.82 1awoA20 ILE 116 H 0.02 0.17 -0.29 -0.55 8.25 7.60 1awoA20 ILE 116 HA 0.14 0.05 1.01 -0.75 4.18 4.62 1awoA20 ILE 116 HB -0.03 -0.04 -0.06 -0.04 1.89 1.71 1awoA20 ILE 116 HG12 0.09 0.04 -0.29 -0.04 1.49 1.29 1awoA20 ILE 116 HG13 0.08 -0.07 -0.46 -0.04 1.21 0.73 1awoA20 ILE 116 HG23 0.11 0.00 -0.39 -0.04 0.93 0.61 1awoA20 ILE 116 HD13 -0.01 -0.01 -0.30 -0.04 0.88 0.51 1awoA20 THR 117 H 0.14 0.43 0.32 -0.55 8.28 8.63 1awoA20 THR 117 HA 0.13 0.21 0.90 -0.75 4.39 4.87 1awoA20 THR 117 HB 0.11 0.03 -0.00 -0.04 4.32 4.41 1awoA20 THR 117 HG23 0.15 0.00 0.03 -0.04 1.22 1.36 1awoA20 PRO 118 HA 0.15 0.07 0.59 -0.51 4.44 4.74 1awoA20 PRO 118 HB2 0.02 -0.00 -0.10 -0.04 2.28 2.16 1awoA20 PRO 118 HB3 0.09 0.03 -0.04 -0.04 2.02 2.06 1awoA20 PRO 118 HG2 0.11 0.04 -0.00 -0.04 2.03 2.14 1awoA20 PRO 118 HG3 0.23 0.03 0.02 -0.04 2.03 2.27 1awoA20 PRO 118 HD2 0.13 0.12 0.21 -0.04 3.68 4.09 1awoA20 PRO 118 HD3 0.21 0.16 0.22 -0.04 3.65 4.19 1awoA20 VAL 119 H -0.08 0.34 0.18 -0.55 8.24 8.13 1awoA20 VAL 119 HA 0.01 0.12 0.53 -0.75 4.13 4.04 1awoA20 VAL 119 HB -0.05 -0.03 0.24 -0.04 2.12 2.23 1awoA20 VAL 119 HG13 -0.01 0.02 0.01 -0.04 0.97 0.95 1awoA20 VAL 119 HG23 -0.03 0.08 -0.03 -0.04 0.95 0.93 1awoA20 SER 120 H -0.03 0.15 0.04 -0.55 8.46 8.08 1awoA20 SER 120 HA -0.00 0.33 0.76 -0.75 4.49 4.83 1awoA20 SER 120 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.95 1awoA20 SER 120 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97