============================================================================= 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 4.500 4.101 -0.023 -99.200 -91.000 TYR 7 0.840 15.895 14.941 -2.543 -99.200 -91.000 PHE 9 1.000 17.219 9.841 8.834 -99.200 -91.000 TYR 30 0.840 2.796 3.947 5.711 -99.200 -91.000 HIS 32 0.900 -1.638 5.749 17.258 -99.200 -91.000 TRP 36 1.040 8.733 12.807 11.132 -99.200 -91.000 TRP6 36 1.020 11.068 12.769 10.890 -99.200 -91.000 TRP 47 1.040 10.885 6.150 13.735 -99.200 -91.000 TRP6 47 1.020 8.703 6.466 12.926 -99.200 -91.000 TYR 52 0.840 13.971 15.035 4.443 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA13 SER 64 H 0.31 0.38 0.18 -0.55 8.46 8.78 1awoA13 SER 64 HA 0.00 -0.05 0.16 -0.75 4.49 3.85 1awoA13 SER 64 HB2 -0.05 -0.01 0.05 -0.04 3.95 3.91 1awoA13 SER 64 HB3 -0.25 -0.01 -0.06 -0.04 3.93 3.57 1awoA13 LEU 65 H -0.21 0.10 0.15 -0.55 8.37 7.87 1awoA13 LEU 65 HA 0.09 0.26 0.96 -0.75 4.35 4.91 1awoA13 LEU 65 HB2 -0.08 -0.07 0.14 -0.04 1.64 1.59 1awoA13 LEU 65 HB3 -0.04 0.07 -0.00 -0.04 1.64 1.63 1awoA13 LEU 65 HG -0.01 0.00 -0.01 -0.04 1.64 1.58 1awoA13 LEU 65 HD13 0.03 0.02 0.04 -0.04 0.93 0.97 1awoA13 LEU 65 HD23 0.00 -0.04 -0.16 -0.04 0.89 0.65 1awoA13 PHE 66 H 0.26 0.21 0.26 -0.55 8.34 8.52 1awoA13 PHE 66 HA -0.00 0.07 0.86 -0.75 4.62 4.79 1awoA13 PHE 66 HB2 -0.03 -0.27 0.04 -0.04 3.15 2.85 1awoA13 PHE 66 HB3 0.00 0.36 0.04 -0.04 3.06 3.42 1awoA13 PHE 66 HD2 0.02 0.07 -0.24 -0.04 7.28 7.09 1awoA13 PHE 66 HE2 0.11 0.06 -0.16 -0.04 7.38 7.36 1awoA13 PHE 66 HZ 0.12 0.01 -0.11 -0.04 7.32 7.29 1awoA13 VAL 67 H 0.12 0.96 0.29 -0.55 8.24 9.07 1awoA13 VAL 67 HA 0.04 0.40 1.12 -0.75 4.13 4.92 1awoA13 VAL 67 HB 0.00 0.07 0.04 -0.04 2.12 2.19 1awoA13 VAL 67 HG13 -0.00 -0.00 -0.06 -0.04 0.97 0.86 1awoA13 VAL 67 HG23 0.00 -0.06 -0.13 -0.04 0.95 0.72 1awoA13 ALA 68 H 0.01 0.27 0.26 -0.55 8.40 8.38 1awoA13 ALA 68 HA 0.03 -0.02 0.53 -0.75 4.34 4.12 1awoA13 ALA 68 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1awoA13 LEU 69 H 0.07 0.45 0.45 -0.55 8.37 8.79 1awoA13 LEU 69 HA -0.08 0.07 0.52 -0.75 4.35 4.10 1awoA13 LEU 69 HB2 0.10 -0.07 -0.71 -0.04 1.64 0.92 1awoA13 LEU 69 HB3 0.22 -0.09 -0.01 -0.04 1.64 1.71 1awoA13 LEU 69 HG -0.02 -0.03 -0.13 -0.04 1.64 1.42 1awoA13 LEU 69 HD13 0.10 0.06 -0.23 -0.04 0.93 0.81 1awoA13 LEU 69 HD23 -0.10 -0.03 -0.08 -0.04 0.89 0.64 1awoA13 TYR 70 H 0.23 0.31 0.20 -0.55 8.29 8.47 1awoA13 TYR 70 HA 0.02 0.16 0.91 -0.75 4.56 4.90 1awoA13 TYR 70 HB2 0.03 0.02 0.11 -0.04 3.06 3.19 1awoA13 TYR 70 HB3 -0.05 -0.05 0.17 -0.04 2.98 3.01 1awoA13 TYR 70 HD2 0.08 -0.02 0.02 -0.04 7.15 7.19 1awoA13 TYR 70 HE2 0.04 0.00 -0.01 -0.04 6.85 6.84 1awoA13 ASP 71 H 0.16 0.07 0.15 -0.55 8.40 8.24 1awoA13 ASP 71 HA 0.07 0.07 0.39 -0.75 4.63 4.40 1awoA13 ASP 71 HB2 0.05 -0.03 0.17 -0.04 2.71 2.86 1awoA13 ASP 71 HB3 0.00 0.04 -0.08 -0.04 2.70 2.63 1awoA13 PHE 72 H 0.14 0.48 0.28 -0.55 8.34 8.69 1awoA13 PHE 72 HA -0.14 0.15 0.98 -0.75 4.62 4.86 1awoA13 PHE 72 HB2 0.01 0.06 -0.02 -0.04 3.15 3.16 1awoA13 PHE 72 HB3 0.02 -0.04 0.27 -0.04 3.06 3.26 1awoA13 PHE 72 HD2 0.06 0.01 0.08 -0.04 7.28 7.40 1awoA13 PHE 72 HE2 0.28 -0.14 -0.01 -0.04 7.38 7.47 1awoA13 PHE 72 HZ 0.27 -0.04 0.08 -0.04 7.32 7.58 1awoA13 VAL 73 H -0.49 0.20 0.01 -0.55 8.24 7.41 1awoA13 VAL 73 HA -0.27 0.15 0.88 -0.75 4.13 4.14 1awoA13 VAL 73 HB -0.16 -0.01 0.16 -0.04 2.12 2.06 1awoA13 VAL 73 HG13 -0.09 0.04 0.02 -0.04 0.97 0.89 1awoA13 VAL 73 HG23 -0.09 0.00 -0.30 -0.04 0.95 0.52 1awoA13 ALA 74 H -0.81 0.09 -0.08 -0.55 8.40 7.06 1awoA13 ALA 74 HA -0.25 0.10 0.50 -0.75 4.34 3.93 1awoA13 ALA 74 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1awoA13 SER 75 H -0.01 -0.03 0.16 -0.55 8.46 8.03 1awoA13 SER 75 HA -0.02 0.17 0.67 -0.75 4.49 4.55 1awoA13 SER 75 HB2 -0.01 -0.01 -0.00 -0.04 3.95 3.88 1awoA13 SER 75 HB3 -0.03 0.13 -0.09 -0.04 3.93 3.90 1awoA13 GLY 76 H -0.00 -0.05 0.17 -0.55 8.43 8.00 1awoA13 GLY 76 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 1awoA13 GLY 76 HA3 -0.02 0.03 0.36 -0.51 4.01 3.87 1awoA13 ASP 77 H -0.01 0.03 0.12 -0.55 8.40 7.99 1awoA13 ASP 77 HA 0.03 0.14 0.36 -0.75 4.63 4.40 1awoA13 ASP 77 HB2 0.02 -0.10 0.16 -0.04 2.71 2.75 1awoA13 ASP 77 HB3 0.01 0.04 0.13 -0.04 2.70 2.84 1awoA13 ASN 78 H 0.05 0.10 0.12 -0.55 8.53 8.26 1awoA13 ASN 78 HA 0.10 0.03 0.38 -0.75 4.76 4.51 1awoA13 ASN 78 HB2 0.18 -0.00 0.13 -0.04 2.88 3.15 1awoA13 ASN 78 HB3 0.09 -0.00 0.05 -0.04 2.79 2.88 1awoA13 ASN 78 HD21 -0.06 -0.05 0.07 -0.04 7.03 6.95 1awoA13 ASN 78 HD22 -0.14 -0.07 -0.09 -0.04 7.74 7.40 1awoA13 THR 79 H 0.12 0.21 0.05 -0.55 8.28 8.11 1awoA13 THR 79 HA 0.28 0.01 0.71 -0.75 4.39 4.64 1awoA13 THR 79 HB 0.16 0.28 -0.43 -0.04 4.32 4.29 1awoA13 THR 79 HG23 0.25 -0.05 -0.30 -0.04 1.22 1.08 1awoA13 LEU 80 H 0.29 0.20 0.15 -0.55 8.37 8.47 1awoA13 LEU 80 HA 0.12 0.18 0.88 -0.75 4.35 4.78 1awoA13 LEU 80 HB2 0.03 0.09 -0.21 -0.04 1.64 1.52 1awoA13 LEU 80 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.46 1awoA13 LEU 80 HG 0.04 0.07 -0.04 -0.04 1.64 1.67 1awoA13 LEU 80 HD13 -0.02 -0.04 -0.41 -0.04 0.93 0.41 1awoA13 LEU 80 HD23 0.04 -0.02 -0.34 -0.04 0.89 0.53 1awoA13 SER 81 H 0.13 0.18 0.05 -0.55 8.46 8.28 1awoA13 SER 81 HA 0.32 0.11 0.60 -0.75 4.49 4.77 1awoA13 SER 81 HB2 0.08 -0.02 0.17 -0.04 3.95 4.13 1awoA13 SER 81 HB3 0.08 0.07 0.04 -0.04 3.93 4.07 1awoA13 ILE 82 H 0.27 0.27 0.31 -0.55 8.25 8.55 1awoA13 ILE 82 HA 0.06 0.16 0.89 -0.75 4.18 4.53 1awoA13 ILE 82 HB 0.04 0.08 -0.14 -0.04 1.89 1.83 1awoA13 ILE 82 HG12 -0.04 -0.04 -0.23 -0.04 1.49 1.14 1awoA13 ILE 82 HG13 0.07 -0.03 -0.59 -0.04 1.21 0.62 1awoA13 ILE 82 HG23 0.01 0.01 -0.09 -0.04 0.93 0.83 1awoA13 ILE 82 HD13 0.02 0.03 0.03 -0.04 0.88 0.92 1awoA13 THR 83 H 0.04 0.15 0.13 -0.55 8.28 8.05 1awoA13 THR 83 HA 0.05 0.09 0.92 -0.75 4.39 4.69 1awoA13 THR 83 HB 0.02 0.08 0.02 -0.04 4.32 4.40 1awoA13 THR 83 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 1awoA13 LYS 84 H 0.03 0.04 0.08 -0.55 8.42 8.02 1awoA13 LYS 84 HA 0.01 0.16 0.23 -0.75 4.32 3.98 1awoA13 LYS 84 HB2 -0.02 0.16 0.04 -0.04 1.87 2.00 1awoA13 LYS 84 HB3 0.03 -0.10 -0.18 -0.04 1.79 1.50 1awoA13 LYS 84 HG2 0.01 0.00 -0.18 -0.04 1.46 1.25 1awoA13 LYS 84 HG3 0.00 0.07 -0.03 -0.04 1.46 1.45 1awoA13 LYS 84 HD2 0.06 -0.10 0.09 -0.04 1.69 1.69 1awoA13 LYS 84 HD3 0.03 -0.02 0.05 -0.04 1.68 1.70 1awoA13 LYS 84 HE2 0.04 0.02 0.01 -0.04 2.99 3.01 1awoA13 LYS 84 HE3 0.05 0.06 0.02 -0.04 2.99 3.09 1awoA13 GLY 85 H -0.02 0.28 0.11 -0.55 8.43 8.26 1awoA13 GLY 85 HA2 -0.02 0.06 0.34 -0.51 4.01 3.88 1awoA13 GLY 85 HA3 -0.01 0.00 0.33 -0.51 4.01 3.83 1awoA13 GLU 86 H -0.00 0.03 -0.67 -0.55 8.60 7.42 1awoA13 GLU 86 HA -0.00 0.20 0.90 -0.75 4.29 4.63 1awoA13 GLU 86 HB2 0.01 0.15 -0.16 -0.04 2.09 2.05 1awoA13 GLU 86 HB3 0.01 0.04 -0.09 -0.04 1.99 1.90 1awoA13 GLU 86 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 1awoA13 GLU 86 HG3 0.00 -0.05 0.15 -0.04 2.34 2.40 1awoA13 LYS 87 H -0.00 0.12 0.09 -0.55 8.42 8.07 1awoA13 LYS 87 HA -0.01 0.10 0.46 -0.75 4.32 4.11 1awoA13 LYS 87 HB2 -0.01 -0.06 0.23 -0.04 1.87 1.99 1awoA13 LYS 87 HB3 -0.01 0.04 0.08 -0.04 1.79 1.86 1awoA13 LYS 87 HG2 -0.01 0.03 0.04 -0.04 1.46 1.49 1awoA13 LYS 87 HG3 -0.01 -0.03 0.14 -0.04 1.46 1.53 1awoA13 LYS 87 HD2 -0.01 -0.01 0.05 -0.04 1.69 1.68 1awoA13 LYS 87 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1awoA13 LYS 87 HE2 -0.00 -0.01 0.05 -0.04 2.99 2.98 1awoA13 LYS 87 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1awoA13 LEU 88 H -0.01 0.40 0.28 -0.55 8.37 8.50 1awoA13 LEU 88 HA -0.03 0.19 0.81 -0.75 4.35 4.57 1awoA13 LEU 88 HB2 -0.01 0.01 -0.35 -0.04 1.64 1.25 1awoA13 LEU 88 HB3 -0.01 -0.10 0.04 -0.04 1.64 1.53 1awoA13 LEU 88 HG -0.04 0.03 -0.14 -0.04 1.64 1.45 1awoA13 LEU 88 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.66 1awoA13 LEU 88 HD23 -0.08 0.00 -0.29 -0.04 0.89 0.49 1awoA13 ARG 89 H -0.04 0.29 0.12 -0.55 8.46 8.28 1awoA13 ARG 89 HA 0.02 0.36 0.95 -0.75 4.34 4.92 1awoA13 ARG 89 HB2 -0.01 -0.05 -0.01 -0.04 1.90 1.78 1awoA13 ARG 89 HB3 0.04 0.01 0.15 -0.04 1.80 1.96 1awoA13 ARG 89 HG2 0.01 0.07 -0.04 -0.04 1.67 1.67 1awoA13 ARG 89 HG3 -0.00 -0.16 -0.71 -0.04 1.67 0.75 1awoA13 ARG 89 HD2 -0.01 -0.06 -0.15 -0.04 3.22 2.96 1awoA13 ARG 89 HD3 -0.01 0.01 -0.08 -0.04 3.22 3.09 1awoA13 VAL 90 H 0.07 0.14 0.04 -0.55 8.24 7.94 1awoA13 VAL 90 HA -0.22 0.09 0.54 -0.75 4.13 3.79 1awoA13 VAL 90 HB -0.22 -0.04 0.09 -0.04 2.12 1.91 1awoA13 VAL 90 HG13 -0.83 0.04 -0.17 -0.04 0.97 -0.03 1awoA13 VAL 90 HG23 -0.23 0.01 -0.18 -0.04 0.95 0.51 1awoA13 LEU 91 H -0.26 0.28 0.49 -0.55 8.37 8.34 1awoA13 LEU 91 HA -0.10 0.21 0.93 -0.75 4.35 4.63 1awoA13 LEU 91 HB2 -0.15 -0.08 0.16 -0.04 1.64 1.53 1awoA13 LEU 91 HB3 -0.13 -0.00 -0.01 -0.04 1.64 1.45 1awoA13 LEU 91 HG -0.06 0.03 -0.07 -0.04 1.64 1.50 1awoA13 LEU 91 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 1awoA13 LEU 91 HD23 -0.04 0.01 0.08 -0.04 0.89 0.89 1awoA13 GLY 92 H -0.41 0.42 0.34 -0.55 8.43 8.23 1awoA13 GLY 92 HA2 -0.26 0.12 0.57 -0.51 4.01 3.93 1awoA13 GLY 92 HA3 -0.20 0.05 0.33 -0.51 4.01 3.68 1awoA13 TYR 93 H 0.16 0.20 0.18 -0.55 8.29 8.27 1awoA13 TYR 93 HA -0.00 0.01 1.11 -0.75 4.56 4.93 1awoA13 TYR 93 HB2 0.04 0.14 0.09 -0.04 3.06 3.30 1awoA13 TYR 93 HB3 0.05 -0.04 0.23 -0.04 2.98 3.18 1awoA13 TYR 93 HD2 -0.07 0.00 -0.01 -0.04 7.15 7.03 1awoA13 TYR 93 HE2 -0.30 0.03 -0.10 -0.04 6.85 6.45 1awoA13 ASN 94 H 0.39 0.31 0.27 -0.55 8.53 8.96 1awoA13 ASN 94 HA 0.57 0.19 0.55 -0.75 4.76 5.31 1awoA13 ASN 94 HB2 0.38 0.24 0.24 -0.04 2.88 3.70 1awoA13 ASN 94 HB3 0.22 -0.15 0.03 -0.04 2.79 2.84 1awoA13 ASN 94 HD21 -0.18 0.12 0.01 -0.04 7.03 6.95 1awoA13 ASN 94 HD22 0.15 -0.28 0.15 -0.04 7.74 7.72 1awoA13 HIS 95 H 0.26 0.07 0.17 -0.55 8.41 8.37 1awoA13 HIS 95 HA 0.09 0.27 0.78 -0.75 4.63 5.02 1awoA13 HIS 95 HB2 0.09 0.06 0.07 -0.04 3.26 3.43 1awoA13 HIS 95 HB3 0.06 -0.05 0.15 -0.04 3.20 3.31 1awoA13 HIS 95 HD2 0.04 0.02 0.11 -0.04 6.97 7.10 1awoA13 HIS 95 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 1awoA13 ASN 96 H 0.05 -0.00 0.06 -0.55 8.53 8.09 1awoA13 ASN 96 HA -0.15 0.26 0.65 -0.75 4.76 4.76 1awoA13 ASN 96 HB2 -0.05 0.09 0.15 -0.04 2.88 3.02 1awoA13 ASN 96 HB3 -0.14 0.04 0.06 -0.04 2.79 2.71 1awoA13 ASN 96 HD21 -0.03 0.00 0.08 -0.04 7.03 7.04 1awoA13 ASN 96 HD22 -0.02 0.02 0.04 -0.04 7.74 7.73 1awoA13 GLY 97 H 0.09 0.15 -1.04 -0.55 8.43 7.08 1awoA13 GLY 97 HA2 0.11 -0.01 0.19 -0.51 4.01 3.79 1awoA13 GLY 97 HA3 0.04 0.10 0.25 -0.51 4.01 3.89 1awoA13 GLU 98 H 0.18 -0.16 -0.08 -0.55 8.60 8.00 1awoA13 GLU 98 HA 0.15 0.32 1.03 -0.75 4.29 5.03 1awoA13 GLU 98 HB2 0.08 -0.16 -0.05 -0.04 2.09 1.92 1awoA13 GLU 98 HB3 0.21 -0.01 -0.06 -0.04 1.99 2.09 1awoA13 GLU 98 HG2 0.09 0.10 0.08 -0.04 2.34 2.57 1awoA13 GLU 98 HG3 0.03 0.08 -0.10 -0.04 2.34 2.31 1awoA13 TRP 99 H 0.37 -0.04 0.16 -0.55 7.97 7.91 1awoA13 TRP 99 HA 0.14 0.16 0.92 -0.75 4.62 5.08 1awoA13 TRP 99 HB2 -0.16 -0.03 -0.02 -0.04 3.23 2.98 1awoA13 TRP 99 HB3 0.38 0.05 0.02 -0.04 3.23 3.64 1awoA13 TRP 99 HD1 -0.02 -0.04 -0.63 -0.04 7.22 6.49 1awoA13 TRP 99 HE1 -0.01 0.04 -0.03 -0.04 10.20 10.16 1awoA13 TRP 99 HE3 0.32 -0.02 -0.20 -0.04 7.59 7.65 1awoA13 TRP 99 HZ2 0.07 0.03 0.00 -0.04 7.44 7.50 1awoA13 TRP 99 HZ3 0.39 0.08 -0.11 -0.04 7.13 7.44 1awoA13 TRP 99 HH2 0.24 0.02 0.00 -0.04 7.19 7.41 1awoA13 CYS 100 H 0.57 0.42 0.17 -0.55 8.50 9.12 1awoA13 CYS 100 HA 0.24 -0.00 1.01 -0.75 4.58 5.07 1awoA13 CYS 100 HB2 0.10 -0.12 -0.12 -0.04 2.97 2.79 1awoA13 CYS 100 HB3 -0.02 0.15 -0.03 -0.04 2.97 3.03 1awoA13 GLU 101 H -0.41 0.70 0.38 -0.55 8.60 8.72 1awoA13 GLU 101 HA -0.71 0.15 1.18 -0.75 4.29 4.15 1awoA13 GLU 101 HB2 -2.21 -0.07 -0.10 -0.04 2.09 -0.32 1awoA13 GLU 101 HB3 -0.73 -0.01 -0.06 -0.04 1.99 1.15 1awoA13 GLU 101 HG2 -0.45 -0.08 -0.25 -0.04 2.34 1.51 1awoA13 GLU 101 HG3 -0.66 0.31 0.19 -0.04 2.34 2.14 1awoA13 ALA 102 H -0.35 0.54 0.28 -0.55 8.40 8.32 1awoA13 ALA 102 HA -0.22 0.02 1.01 -0.75 4.34 4.39 1awoA13 ALA 102 HB3 -0.15 0.02 -0.20 -0.04 1.41 1.04 1awoA13 GLN 103 H -0.12 0.29 0.25 -0.55 8.47 8.35 1awoA13 GLN 103 HA -0.11 0.12 1.15 -0.75 4.36 4.77 1awoA13 GLN 103 HB2 -0.10 -0.06 0.05 -0.04 2.15 2.00 1awoA13 GLN 103 HB3 -0.07 -0.01 0.11 -0.04 2.02 2.00 1awoA13 GLN 103 HG2 -0.05 0.22 -0.07 -0.04 2.40 2.47 1awoA13 GLN 103 HG3 -0.06 0.11 0.20 -0.04 2.39 2.61 1awoA13 GLN 103 HE21 -0.03 0.18 -0.08 -0.04 6.97 7.00 1awoA13 GLN 103 HE22 -0.03 -0.05 -0.02 -0.04 7.69 7.54 1awoA13 THR 104 H -0.05 0.77 0.11 -0.55 8.28 8.56 1awoA13 THR 104 HA -0.03 0.29 0.82 -0.75 4.39 4.72 1awoA13 THR 104 HB -0.02 -0.10 -0.28 -0.04 4.32 3.88 1awoA13 THR 104 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.13 1awoA13 LYS 105 H -0.01 0.18 0.12 -0.55 8.42 8.15 1awoA13 LYS 105 HA -0.01 0.07 0.35 -0.75 4.32 3.97 1awoA13 LYS 105 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.88 1awoA13 LYS 105 HB3 -0.01 0.04 0.03 -0.04 1.79 1.81 1awoA13 LYS 105 HG2 -0.01 0.02 0.08 -0.04 1.46 1.52 1awoA13 LYS 105 HG3 -0.01 0.03 0.14 -0.04 1.46 1.58 1awoA13 LYS 105 HD2 -0.00 -0.03 0.09 -0.04 1.69 1.71 1awoA13 LYS 105 HD3 -0.00 -0.02 0.09 -0.04 1.68 1.71 1awoA13 LYS 105 HE2 0.00 0.01 0.04 -0.04 2.99 2.99 1awoA13 LYS 105 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1awoA13 ASN 106 H -0.01 -0.03 -0.58 -0.55 8.53 7.37 1awoA13 ASN 106 HA -0.01 0.22 0.73 -0.75 4.76 4.94 1awoA13 ASN 106 HB2 -0.00 -0.04 0.16 -0.04 2.88 2.96 1awoA13 ASN 106 HB3 -0.01 0.01 0.13 -0.04 2.79 2.89 1awoA13 ASN 106 HD21 -0.00 -0.01 -0.08 -0.04 7.03 6.89 1awoA13 ASN 106 HD22 -0.00 0.02 -0.12 -0.04 7.74 7.60 1awoA13 GLY 107 H -0.02 0.58 0.09 -0.55 8.43 8.53 1awoA13 GLY 107 HA2 -0.01 0.08 0.32 -0.51 4.01 3.89 1awoA13 GLY 107 HA3 -0.01 0.09 0.49 -0.51 4.01 4.07 1awoA13 GLN 108 H -0.02 0.32 0.20 -0.55 8.47 8.43 1awoA13 GLN 108 HA -0.09 0.08 0.86 -0.75 4.36 4.46 1awoA13 GLN 108 HB2 -0.06 -0.07 -0.13 -0.04 2.15 1.84 1awoA13 GLN 108 HB3 -0.12 0.03 -0.07 -0.04 2.02 1.82 1awoA13 GLN 108 HG2 -0.17 0.23 -0.02 -0.04 2.40 2.41 1awoA13 GLN 108 HG3 -0.09 0.08 0.17 -0.04 2.39 2.50 1awoA13 GLN 108 HE21 -0.12 -0.03 -0.12 -0.04 6.97 6.66 1awoA13 GLN 108 HE22 -0.11 0.00 -0.09 -0.04 7.69 7.45 1awoA13 GLY 109 H -0.16 0.68 0.30 -0.55 8.43 8.70 1awoA13 GLY 109 HA2 0.01 0.13 0.61 -0.51 4.01 4.26 1awoA13 GLY 109 HA3 -0.08 0.02 0.26 -0.51 4.01 3.71 1awoA13 TRP 110 H 0.12 0.12 0.22 -0.55 7.97 7.88 1awoA13 TRP 110 HA 0.02 0.19 1.08 -0.75 4.62 5.17 1awoA13 TRP 110 HB2 0.08 0.10 0.14 -0.04 3.23 3.51 1awoA13 TRP 110 HB3 0.25 -0.02 -0.01 -0.04 3.23 3.41 1awoA13 TRP 110 HD1 0.01 0.06 -0.13 -0.04 7.22 7.11 1awoA13 TRP 110 HE1 0.00 -0.00 -0.10 -0.04 10.20 10.06 1awoA13 TRP 110 HE3 0.36 0.08 -0.06 -0.04 7.59 7.92 1awoA13 TRP 110 HZ2 0.03 0.02 -0.11 -0.04 7.44 7.34 1awoA13 TRP 110 HZ3 0.22 -0.17 -0.83 -0.04 7.13 6.32 1awoA13 TRP 110 HH2 0.10 -0.07 -0.31 -0.04 7.19 6.87 1awoA13 VAL 111 H 0.47 0.88 0.36 -0.55 8.24 9.39 1awoA13 VAL 111 HA 0.20 0.10 0.60 -0.75 4.13 4.27 1awoA13 VAL 111 HB -0.35 0.11 -0.17 -0.04 2.12 1.67 1awoA13 VAL 111 HG13 -0.10 -0.00 -0.30 -0.04 0.97 0.52 1awoA13 VAL 111 HG23 0.05 0.04 -0.20 -0.04 0.95 0.80 1awoA13 PRO 112 HA -0.44 -0.01 0.70 -0.51 4.44 4.17 1awoA13 PRO 112 HB2 -0.79 -0.10 0.11 -0.04 2.28 1.46 1awoA13 PRO 112 HB3 -2.23 0.13 0.18 -0.04 2.02 0.06 1awoA13 PRO 112 HG2 -0.56 0.03 0.11 -0.04 2.03 1.56 1awoA13 PRO 112 HG3 -1.62 0.11 0.10 -0.04 2.03 0.57 1awoA13 PRO 112 HD2 0.13 0.15 0.21 -0.04 3.68 4.13 1awoA13 PRO 112 HD3 -0.34 0.17 0.18 -0.04 3.65 3.61 1awoA13 SER 113 H -0.16 0.21 0.15 -0.55 8.46 8.10 1awoA13 SER 113 HA -0.06 0.10 0.29 -0.75 4.49 4.07 1awoA13 SER 113 HB2 -0.03 0.09 -0.03 -0.04 3.95 3.94 1awoA13 SER 113 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 1awoA13 ASN 114 H -0.30 -0.07 -0.58 -0.55 8.53 7.03 1awoA13 ASN 114 HA -0.12 0.15 0.43 -0.75 4.76 4.46 1awoA13 ASN 114 HB2 -0.43 -0.08 0.07 -0.04 2.88 2.40 1awoA13 ASN 114 HB3 -0.66 0.04 -0.09 -0.04 2.79 2.04 1awoA13 ASN 114 HD21 -0.28 -0.02 0.02 -0.04 7.03 6.70 1awoA13 ASN 114 HD22 -0.14 0.02 0.01 -0.04 7.74 7.58 1awoA13 TYR 115 H -0.15 0.28 -0.16 -0.55 8.29 7.71 1awoA13 TYR 115 HA 0.11 0.14 0.70 -0.75 4.56 4.76 1awoA13 TYR 115 HB2 -0.04 0.07 0.08 -0.04 3.06 3.14 1awoA13 TYR 115 HB3 0.10 0.02 0.10 -0.04 2.98 3.15 1awoA13 TYR 115 HD2 0.03 0.01 0.03 -0.04 7.15 7.17 1awoA13 TYR 115 HE2 -0.03 -0.01 -0.00 -0.04 6.85 6.77 1awoA13 ILE 116 H 0.03 0.20 -0.64 -0.55 8.25 7.29 1awoA13 ILE 116 HA 0.07 -0.07 1.03 -0.75 4.18 4.46 1awoA13 ILE 116 HB -0.01 -0.06 -0.07 -0.04 1.89 1.70 1awoA13 ILE 116 HG12 -0.00 -0.01 -0.33 -0.04 1.49 1.11 1awoA13 ILE 116 HG13 0.03 0.01 -0.48 -0.04 1.21 0.73 1awoA13 ILE 116 HG23 0.02 0.04 -0.19 -0.04 0.93 0.76 1awoA13 ILE 116 HD13 -0.07 -0.05 -0.62 -0.04 0.88 0.10 1awoA13 THR 117 H 0.08 0.93 0.37 -0.55 8.28 9.11 1awoA13 THR 117 HA 0.11 0.18 0.91 -0.75 4.39 4.83 1awoA13 THR 117 HB 0.04 -0.02 -0.03 -0.04 4.32 4.26 1awoA13 THR 117 HG23 0.01 -0.06 -0.24 -0.04 1.22 0.89 1awoA13 PRO 118 HA -0.02 0.07 0.58 -0.51 4.44 4.56 1awoA13 PRO 118 HB2 -0.13 -0.06 0.00 -0.04 2.28 2.06 1awoA13 PRO 118 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1awoA13 PRO 118 HG2 0.01 0.03 -0.03 -0.04 2.03 2.00 1awoA13 PRO 118 HG3 0.07 0.04 0.04 -0.04 2.03 2.14 1awoA13 PRO 118 HD2 0.05 0.13 0.18 -0.04 3.68 3.99 1awoA13 PRO 118 HD3 0.11 0.18 0.22 -0.04 3.65 4.12 1awoA13 VAL 119 H -0.33 0.20 0.24 -0.55 8.24 7.80 1awoA13 VAL 119 HA -0.07 0.09 0.38 -0.75 4.13 3.77 1awoA13 VAL 119 HB -0.15 0.07 0.04 -0.04 2.12 2.04 1awoA13 VAL 119 HG13 -0.21 0.01 0.21 -0.04 0.97 0.94 1awoA13 VAL 119 HG23 -0.07 0.01 -0.03 -0.04 0.95 0.83 1awoA13 SER 120 H -0.09 0.11 0.04 -0.55 8.46 7.97 1awoA13 SER 120 HA -0.04 0.34 0.75 -0.75 4.49 4.78 1awoA13 SER 120 HB2 -0.04 -0.02 0.05 -0.04 3.95 3.89 1awoA13 SER 120 HB3 -0.03 0.02 0.05 -0.04 3.93 3.93