============================================================================= 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 3.046 3.374 -3.092 -99.200 -91.000 TYR 7 0.840 11.575 16.538 -5.758 -99.200 -91.000 PHE 9 1.000 6.589 16.371 5.234 -99.200 -91.000 TYR 30 0.840 -1.917 4.118 0.518 -99.200 -91.000 HIS 32 0.900 -10.810 6.017 8.265 -99.200 -91.000 TRP 36 1.040 -1.051 15.395 2.967 -99.200 -91.000 TRP6 36 1.020 1.103 16.065 3.619 -99.200 -91.000 TRP 47 1.040 0.771 11.480 8.835 -99.200 -91.000 TRP6 47 1.020 -0.862 10.668 7.356 -99.200 -91.000 TYR 52 0.840 5.764 17.805 -2.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA8 SER 64 H -0.18 0.48 0.20 -0.55 8.46 8.42 1awoA8 SER 64 HA -0.08 -0.07 0.13 -0.75 4.49 3.72 1awoA8 SER 64 HB2 0.51 -0.01 0.00 -0.04 3.95 4.41 1awoA8 SER 64 HB3 -1.95 0.02 -0.08 -0.04 3.93 1.88 1awoA8 LEU 65 H -0.19 0.07 -0.01 -0.55 8.37 7.70 1awoA8 LEU 65 HA -0.27 0.29 0.92 -0.75 4.35 4.54 1awoA8 LEU 65 HB2 -0.07 0.02 -0.11 -0.04 1.64 1.44 1awoA8 LEU 65 HB3 0.02 -0.07 0.17 -0.04 1.64 1.71 1awoA8 LEU 65 HG -0.01 -0.01 -0.01 -0.04 1.64 1.57 1awoA8 LEU 65 HD13 0.01 0.01 -0.20 -0.04 0.93 0.70 1awoA8 LEU 65 HD23 -0.07 0.03 -0.02 -0.04 0.89 0.79 1awoA8 PHE 66 H -0.43 0.24 0.03 -0.55 8.34 7.62 1awoA8 PHE 66 HA -0.00 0.07 1.06 -0.75 4.62 4.99 1awoA8 PHE 66 HB2 -0.04 -0.07 -0.13 -0.04 3.15 2.88 1awoA8 PHE 66 HB3 -0.01 0.14 -0.56 -0.04 3.06 2.59 1awoA8 PHE 66 HD2 -0.03 0.02 -0.39 -0.04 7.28 6.84 1awoA8 PHE 66 HE2 0.06 0.01 -0.06 -0.04 7.38 7.35 1awoA8 PHE 66 HZ 0.20 0.06 -0.04 -0.04 7.32 7.50 1awoA8 VAL 67 H 0.13 0.63 0.32 -0.55 8.24 8.77 1awoA8 VAL 67 HA 0.04 0.23 1.00 -0.75 4.13 4.65 1awoA8 VAL 67 HB 0.03 -0.02 0.09 -0.04 2.12 2.19 1awoA8 VAL 67 HG13 0.05 0.01 -0.11 -0.04 0.97 0.89 1awoA8 VAL 67 HG23 0.04 0.05 -0.19 -0.04 0.95 0.82 1awoA8 ALA 68 H 0.04 0.22 0.28 -0.55 8.40 8.39 1awoA8 ALA 68 HA 0.07 -0.04 0.51 -0.75 4.34 4.13 1awoA8 ALA 68 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 1awoA8 LEU 69 H 0.13 0.25 0.39 -0.55 8.37 8.60 1awoA8 LEU 69 HA 0.11 0.06 0.56 -0.75 4.35 4.33 1awoA8 LEU 69 HB2 0.12 -0.05 -0.24 -0.04 1.64 1.42 1awoA8 LEU 69 HB3 0.29 -0.08 0.05 -0.04 1.64 1.86 1awoA8 LEU 69 HG 0.10 -0.01 -0.06 -0.04 1.64 1.62 1awoA8 LEU 69 HD13 0.01 -0.00 -0.36 -0.04 0.93 0.53 1awoA8 LEU 69 HD23 0.28 -0.02 -0.08 -0.04 0.89 1.03 1awoA8 TYR 70 H 0.39 0.34 0.22 -0.55 8.29 8.69 1awoA8 TYR 70 HA 0.06 0.14 0.85 -0.75 4.56 4.86 1awoA8 TYR 70 HB2 0.21 0.03 0.15 -0.04 3.06 3.41 1awoA8 TYR 70 HB3 0.15 -0.03 0.16 -0.04 2.98 3.22 1awoA8 TYR 70 HD2 0.03 -0.09 -0.13 -0.04 7.15 6.92 1awoA8 TYR 70 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 1awoA8 ASP 71 H 0.19 0.04 0.13 -0.55 8.40 8.22 1awoA8 ASP 71 HA 0.15 0.12 0.31 -0.75 4.63 4.46 1awoA8 ASP 71 HB2 0.12 0.10 0.01 -0.04 2.71 2.89 1awoA8 ASP 71 HB3 0.10 -0.06 0.18 -0.04 2.70 2.88 1awoA8 PHE 72 H 0.23 0.39 0.20 -0.55 8.34 8.60 1awoA8 PHE 72 HA 0.04 0.19 0.94 -0.75 4.62 5.03 1awoA8 PHE 72 HB2 0.07 0.03 -0.06 -0.04 3.15 3.14 1awoA8 PHE 72 HB3 0.07 -0.20 0.14 -0.04 3.06 3.03 1awoA8 PHE 72 HD2 0.05 -0.09 -0.04 -0.04 7.28 7.16 1awoA8 PHE 72 HE2 0.23 -0.18 0.05 -0.04 7.38 7.44 1awoA8 PHE 72 HZ 0.45 -0.10 0.03 -0.04 7.32 7.66 1awoA8 VAL 73 H -1.08 0.22 0.19 -0.55 8.24 7.02 1awoA8 VAL 73 HA -0.01 0.18 0.96 -0.75 4.13 4.50 1awoA8 VAL 73 HB -0.11 0.01 -0.10 -0.04 2.12 1.87 1awoA8 VAL 73 HG13 -0.31 0.02 -0.06 -0.04 0.97 0.57 1awoA8 VAL 73 HG23 -0.04 0.02 0.07 -0.04 0.95 0.95 1awoA8 ALA 74 H 0.02 0.13 0.13 -0.55 8.40 8.13 1awoA8 ALA 74 HA 0.14 0.02 0.42 -0.75 4.34 4.17 1awoA8 ALA 74 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 1awoA8 SER 75 H 0.09 0.22 0.16 -0.55 8.46 8.38 1awoA8 SER 75 HA -0.01 0.18 0.62 -0.75 4.49 4.53 1awoA8 SER 75 HB2 0.01 0.10 -0.29 -0.04 3.95 3.72 1awoA8 SER 75 HB3 -0.03 -0.05 -0.16 -0.04 3.93 3.65 1awoA8 GLY 76 H -0.04 0.22 0.01 -0.55 8.43 8.08 1awoA8 GLY 76 HA2 -0.03 0.17 0.79 -0.51 4.01 4.44 1awoA8 GLY 76 HA3 -0.03 0.06 0.37 -0.51 4.01 3.89 1awoA8 ASP 77 H -0.08 0.18 -0.55 -0.55 8.40 7.40 1awoA8 ASP 77 HA -0.14 0.10 0.47 -0.75 4.63 4.31 1awoA8 ASP 77 HB2 -0.24 -0.02 -0.01 -0.04 2.71 2.40 1awoA8 ASP 77 HB3 -0.24 0.02 0.03 -0.04 2.70 2.47 1awoA8 ASN 78 H -0.13 0.15 0.03 -0.55 8.53 8.04 1awoA8 ASN 78 HA -0.09 0.04 0.34 -0.75 4.76 4.30 1awoA8 ASN 78 HB2 -0.68 0.09 0.07 -0.04 2.88 2.32 1awoA8 ASN 78 HB3 -0.42 -0.00 0.08 -0.04 2.79 2.41 1awoA8 ASN 78 HD21 -0.08 0.02 0.03 -0.04 7.03 6.96 1awoA8 ASN 78 HD22 -0.10 0.03 -0.00 -0.04 7.74 7.63 1awoA8 THR 79 H 0.00 0.16 -0.02 -0.55 8.28 7.87 1awoA8 THR 79 HA 0.16 0.17 0.83 -0.75 4.39 4.80 1awoA8 THR 79 HB 0.02 -0.15 -0.35 -0.04 4.32 3.79 1awoA8 THR 79 HG23 0.28 0.05 -0.13 -0.04 1.22 1.39 1awoA8 LEU 80 H 0.05 0.35 0.16 -0.55 8.37 8.38 1awoA8 LEU 80 HA 0.09 0.15 0.87 -0.75 4.35 4.70 1awoA8 LEU 80 HB2 0.07 -0.10 -0.20 -0.04 1.64 1.36 1awoA8 LEU 80 HB3 -0.06 -0.02 0.09 -0.04 1.64 1.61 1awoA8 LEU 80 HG 0.04 0.01 0.05 -0.04 1.64 1.70 1awoA8 LEU 80 HD13 -0.01 -0.04 -0.29 -0.04 0.93 0.55 1awoA8 LEU 80 HD23 0.01 0.00 -0.19 -0.04 0.89 0.67 1awoA8 SER 81 H 0.11 0.14 0.06 -0.55 8.46 8.23 1awoA8 SER 81 HA 0.33 0.07 0.27 -0.75 4.49 4.40 1awoA8 SER 81 HB2 0.08 0.01 0.13 -0.04 3.95 4.13 1awoA8 SER 81 HB3 0.11 0.06 -0.05 -0.04 3.93 4.02 1awoA8 ILE 82 H 0.28 0.18 0.18 -0.55 8.25 8.34 1awoA8 ILE 82 HA 0.06 0.16 0.91 -0.75 4.18 4.55 1awoA8 ILE 82 HB 0.06 0.05 -0.11 -0.04 1.89 1.84 1awoA8 ILE 82 HG12 -0.10 -0.01 -0.34 -0.04 1.49 1.00 1awoA8 ILE 82 HG13 -0.06 -0.02 0.13 -0.04 1.21 1.21 1awoA8 ILE 82 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1awoA8 ILE 82 HD13 -0.24 0.01 -0.20 -0.04 0.88 0.42 1awoA8 THR 83 H 0.05 0.16 0.14 -0.55 8.28 8.09 1awoA8 THR 83 HA 0.08 0.13 0.96 -0.75 4.39 4.81 1awoA8 THR 83 HB 0.03 0.11 0.01 -0.04 4.32 4.43 1awoA8 THR 83 HG23 0.04 -0.05 0.05 -0.04 1.22 1.22 1awoA8 LYS 84 H 0.04 0.06 0.12 -0.55 8.42 8.10 1awoA8 LYS 84 HA 0.04 0.16 0.26 -0.75 4.32 4.04 1awoA8 LYS 84 HB2 -0.01 0.07 0.13 -0.04 1.87 2.01 1awoA8 LYS 84 HB3 0.02 -0.05 0.13 -0.04 1.79 1.86 1awoA8 LYS 84 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 1awoA8 LYS 84 HG3 0.00 0.10 -0.36 -0.04 1.46 1.16 1awoA8 LYS 84 HD2 -0.03 0.03 0.02 -0.04 1.69 1.67 1awoA8 LYS 84 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 1awoA8 LYS 84 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1awoA8 LYS 84 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1awoA8 GLY 85 H 0.00 0.18 0.11 -0.55 8.43 8.18 1awoA8 GLY 85 HA2 0.00 0.06 0.32 -0.51 4.01 3.88 1awoA8 GLY 85 HA3 0.00 -0.01 0.33 -0.51 4.01 3.82 1awoA8 GLU 86 H 0.02 0.06 -0.55 -0.55 8.60 7.58 1awoA8 GLU 86 HA 0.01 0.16 0.98 -0.75 4.29 4.69 1awoA8 GLU 86 HB2 0.02 0.26 -0.10 -0.04 2.09 2.22 1awoA8 GLU 86 HB3 0.02 -0.01 -0.06 -0.04 1.99 1.89 1awoA8 GLU 86 HG2 0.01 -0.10 0.03 -0.04 2.34 2.24 1awoA8 GLU 86 HG3 0.00 -0.10 0.05 -0.04 2.34 2.25 1awoA8 LYS 87 H -0.00 0.11 0.09 -0.55 8.42 8.06 1awoA8 LYS 87 HA -0.01 0.08 0.48 -0.75 4.32 4.12 1awoA8 LYS 87 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 1awoA8 LYS 87 HB3 -0.02 0.04 0.02 -0.04 1.79 1.79 1awoA8 LYS 87 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 1awoA8 LYS 87 HG3 -0.01 -0.05 0.12 -0.04 1.46 1.48 1awoA8 LYS 87 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 1awoA8 LYS 87 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.63 1awoA8 LYS 87 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1awoA8 LYS 87 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 1awoA8 LEU 88 H -0.01 0.34 0.26 -0.55 8.37 8.42 1awoA8 LEU 88 HA -0.04 0.42 0.92 -0.75 4.35 4.88 1awoA8 LEU 88 HB2 -0.01 -0.02 -0.29 -0.04 1.64 1.27 1awoA8 LEU 88 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 1awoA8 LEU 88 HG -0.07 -0.02 -0.25 -0.04 1.64 1.27 1awoA8 LEU 88 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.65 1awoA8 LEU 88 HD23 -0.02 -0.03 -0.48 -0.04 0.89 0.32 1awoA8 ARG 89 H -0.07 0.23 0.19 -0.55 8.46 8.25 1awoA8 ARG 89 HA -0.04 0.39 0.99 -0.75 4.34 4.93 1awoA8 ARG 89 HB2 -0.10 -0.06 -0.04 -0.04 1.90 1.66 1awoA8 ARG 89 HB3 -0.09 0.09 0.08 -0.04 1.80 1.84 1awoA8 ARG 89 HG2 -0.02 0.11 -0.44 -0.04 1.67 1.27 1awoA8 ARG 89 HG3 -0.04 -0.04 -0.30 -0.04 1.67 1.25 1awoA8 ARG 89 HD2 -0.03 -0.02 -0.12 -0.04 3.22 3.01 1awoA8 ARG 89 HD3 -0.05 0.00 -0.09 -0.04 3.22 3.04 1awoA8 VAL 90 H -0.12 0.18 0.06 -0.55 8.24 7.81 1awoA8 VAL 90 HA -0.23 0.24 0.65 -0.75 4.13 4.03 1awoA8 VAL 90 HB -0.40 -0.13 0.07 -0.04 2.12 1.62 1awoA8 VAL 90 HG13 -0.52 0.05 -0.05 -0.04 0.97 0.40 1awoA8 VAL 90 HG23 0.08 -0.01 -0.18 -0.04 0.95 0.80 1awoA8 LEU 91 H -0.24 0.25 0.41 -0.55 8.37 8.24 1awoA8 LEU 91 HA -0.17 0.24 0.95 -0.75 4.35 4.61 1awoA8 LEU 91 HB2 -0.15 -0.01 0.05 -0.04 1.64 1.49 1awoA8 LEU 91 HB3 -0.11 -0.03 0.02 -0.04 1.64 1.48 1awoA8 LEU 91 HG -0.13 0.09 -0.09 -0.04 1.64 1.46 1awoA8 LEU 91 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 1awoA8 LEU 91 HD23 -0.07 -0.01 0.07 -0.04 0.89 0.84 1awoA8 GLY 92 H -0.29 0.41 0.23 -0.55 8.43 8.24 1awoA8 GLY 92 HA2 0.09 0.16 0.65 -0.51 4.01 4.40 1awoA8 GLY 92 HA3 -0.09 0.01 0.30 -0.51 4.01 3.72 1awoA8 TYR 93 H 0.24 0.25 0.20 -0.55 8.29 8.43 1awoA8 TYR 93 HA 0.08 0.06 1.08 -0.75 4.56 5.03 1awoA8 TYR 93 HB2 0.06 0.06 0.06 -0.04 3.06 3.19 1awoA8 TYR 93 HB3 0.11 -0.04 0.20 -0.04 2.98 3.22 1awoA8 TYR 93 HD2 0.06 -0.06 -0.13 -0.04 7.15 6.97 1awoA8 TYR 93 HE2 0.09 0.06 -0.13 -0.04 6.85 6.82 1awoA8 ASN 94 H 0.42 0.30 0.34 -0.55 8.53 9.04 1awoA8 ASN 94 HA 0.59 0.17 0.55 -0.75 4.76 5.31 1awoA8 ASN 94 HB2 0.41 0.23 0.38 -0.04 2.88 3.86 1awoA8 ASN 94 HB3 0.25 -0.29 0.13 -0.04 2.79 2.84 1awoA8 ASN 94 HD21 -0.13 0.12 0.02 -0.04 7.03 7.00 1awoA8 ASN 94 HD22 0.16 -0.15 0.10 -0.04 7.74 7.80 1awoA8 HIS 95 H 0.29 0.16 0.12 -0.55 8.41 8.44 1awoA8 HIS 95 HA 0.11 0.24 0.68 -0.75 4.63 4.90 1awoA8 HIS 95 HB2 0.11 0.00 0.12 -0.04 3.26 3.45 1awoA8 HIS 95 HB3 0.07 -0.00 0.19 -0.04 3.20 3.42 1awoA8 HIS 95 HD2 0.06 0.01 0.01 -0.04 6.97 7.01 1awoA8 HIS 95 HE1 0.03 0.01 0.02 -0.04 7.75 7.77 1awoA8 ASN 96 H 0.14 0.09 -0.77 -0.55 8.53 7.44 1awoA8 ASN 96 HA 0.07 0.17 0.46 -0.75 4.76 4.71 1awoA8 ASN 96 HB2 0.08 0.07 -0.10 -0.04 2.88 2.89 1awoA8 ASN 96 HB3 0.10 0.18 -0.00 -0.04 2.79 3.02 1awoA8 ASN 96 HD21 0.14 0.20 -0.56 -0.04 7.03 6.77 1awoA8 ASN 96 HD22 0.09 -0.02 -0.08 -0.04 7.74 7.69 1awoA8 GLY 97 H 0.16 -0.15 0.06 -0.55 8.43 7.96 1awoA8 GLY 97 HA2 0.18 0.02 0.31 -0.51 4.01 4.01 1awoA8 GLY 97 HA3 0.10 0.30 0.92 -0.51 4.01 4.83 1awoA8 GLU 98 H 0.25 -0.15 0.24 -0.55 8.60 8.39 1awoA8 GLU 98 HA 0.20 0.32 1.04 -0.75 4.29 5.10 1awoA8 GLU 98 HB2 0.23 0.08 0.05 -0.04 2.09 2.40 1awoA8 GLU 98 HB3 0.14 -0.01 -0.06 -0.04 1.99 2.02 1awoA8 GLU 98 HG2 0.17 -0.23 0.15 -0.04 2.34 2.39 1awoA8 GLU 98 HG3 0.36 0.08 -0.21 -0.04 2.34 2.53 1awoA8 TRP 99 H 0.45 -0.04 0.27 -0.55 7.97 8.09 1awoA8 TRP 99 HA 0.20 0.19 0.87 -0.75 4.62 5.12 1awoA8 TRP 99 HB2 -0.00 -0.04 -0.03 -0.04 3.23 3.11 1awoA8 TRP 99 HB3 0.56 0.04 -0.04 -0.04 3.23 3.75 1awoA8 TRP 99 HD1 0.04 -0.09 -0.63 -0.04 7.22 6.49 1awoA8 TRP 99 HE1 0.02 0.02 -0.03 -0.04 10.20 10.16 1awoA8 TRP 99 HE3 0.41 -0.07 -0.26 -0.04 7.59 7.63 1awoA8 TRP 99 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 1awoA8 TRP 99 HZ3 0.50 0.18 -0.26 -0.04 7.13 7.51 1awoA8 TRP 99 HH2 0.15 0.02 -0.00 -0.04 7.19 7.32 1awoA8 CYS 100 H 0.44 0.49 0.17 -0.55 8.50 9.05 1awoA8 CYS 100 HA 0.11 -0.03 1.04 -0.75 4.58 4.94 1awoA8 CYS 100 HB2 -0.06 0.07 0.07 -0.04 2.97 3.01 1awoA8 CYS 100 HB3 -0.42 0.21 0.15 -0.04 2.97 2.86 1awoA8 GLU 101 H -0.47 0.16 -0.08 -0.55 8.60 7.66 1awoA8 GLU 101 HA -0.87 0.15 0.74 -0.75 4.29 3.56 1awoA8 GLU 101 HB2 -1.65 -0.04 -0.08 -0.04 2.09 0.28 1awoA8 GLU 101 HB3 -0.56 -0.05 -0.06 -0.04 1.99 1.27 1awoA8 GLU 101 HG2 -0.44 0.07 -0.08 -0.04 2.34 1.85 1awoA8 GLU 101 HG3 -0.77 -0.06 0.06 -0.04 2.34 1.53 1awoA8 ALA 102 H -0.38 0.50 0.38 -0.55 8.40 8.37 1awoA8 ALA 102 HA -0.22 0.08 1.02 -0.75 4.34 4.47 1awoA8 ALA 102 HB3 -0.14 -0.02 -0.31 -0.04 1.41 0.90 1awoA8 GLN 103 H -0.12 0.38 0.31 -0.55 8.47 8.49 1awoA8 GLN 103 HA -0.11 0.18 1.12 -0.75 4.36 4.80 1awoA8 GLN 103 HB2 -0.09 -0.04 0.15 -0.04 2.15 2.13 1awoA8 GLN 103 HB3 -0.07 0.13 0.02 -0.04 2.02 2.06 1awoA8 GLN 103 HG2 -0.09 0.11 0.08 -0.04 2.40 2.46 1awoA8 GLN 103 HG3 -0.11 -0.11 -0.08 -0.04 2.39 2.05 1awoA8 GLN 103 HE21 -0.07 -0.03 -0.03 -0.04 6.97 6.81 1awoA8 GLN 103 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.58 1awoA8 THR 104 H -0.06 0.23 -0.39 -0.55 8.28 7.51 1awoA8 THR 104 HA -0.04 0.46 0.81 -0.75 4.39 4.86 1awoA8 THR 104 HB -0.02 -0.12 0.02 -0.04 4.32 4.16 1awoA8 THR 104 HG23 -0.05 -0.03 -0.31 -0.04 1.22 0.79 1awoA8 LYS 105 H -0.02 0.13 0.11 -0.55 8.42 8.09 1awoA8 LYS 105 HA -0.02 0.06 0.38 -0.75 4.32 3.99 1awoA8 LYS 105 HB2 -0.01 0.05 0.04 -0.04 1.87 1.91 1awoA8 LYS 105 HB3 -0.01 0.00 0.16 -0.04 1.79 1.91 1awoA8 LYS 105 HG2 -0.00 0.05 0.06 -0.04 1.46 1.52 1awoA8 LYS 105 HG3 -0.01 -0.21 0.04 -0.04 1.46 1.24 1awoA8 LYS 105 HD2 -0.00 0.01 -0.05 -0.04 1.69 1.61 1awoA8 LYS 105 HD3 -0.01 0.09 -0.13 -0.04 1.68 1.60 1awoA8 LYS 105 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1awoA8 LYS 105 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1awoA8 ASN 106 H -0.02 -0.01 -0.44 -0.55 8.53 7.52 1awoA8 ASN 106 HA -0.02 0.24 0.72 -0.75 4.76 4.95 1awoA8 ASN 106 HB2 -0.01 -0.08 0.00 -0.04 2.88 2.76 1awoA8 ASN 106 HB3 -0.01 -0.01 0.21 -0.04 2.79 2.94 1awoA8 ASN 106 HD21 -0.01 -0.07 -0.09 -0.04 7.03 6.82 1awoA8 ASN 106 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 1awoA8 GLY 107 H -0.03 0.46 -0.05 -0.55 8.43 8.26 1awoA8 GLY 107 HA2 -0.03 0.10 0.37 -0.51 4.01 3.94 1awoA8 GLY 107 HA3 -0.02 0.02 0.46 -0.51 4.01 3.96 1awoA8 GLN 108 H -0.04 0.17 0.15 -0.55 8.47 8.21 1awoA8 GLN 108 HA -0.11 0.26 1.17 -0.75 4.36 4.92 1awoA8 GLN 108 HB2 -0.09 -0.06 0.00 -0.04 2.15 1.96 1awoA8 GLN 108 HB3 -0.20 -0.13 0.13 -0.04 2.02 1.77 1awoA8 GLN 108 HG2 -0.22 0.02 0.03 -0.04 2.40 2.19 1awoA8 GLN 108 HG3 -0.12 0.13 0.02 -0.04 2.39 2.37 1awoA8 GLN 108 HE21 -0.11 0.03 -0.09 -0.04 6.97 6.77 1awoA8 GLN 108 HE22 -0.06 -0.01 -0.07 -0.04 7.69 7.51 1awoA8 GLY 109 H -0.26 0.27 0.18 -0.55 8.43 8.07 1awoA8 GLY 109 HA2 -0.10 -0.01 0.39 -0.51 4.01 3.78 1awoA8 GLY 109 HA3 -0.14 0.11 0.17 -0.51 4.01 3.64 1awoA8 TRP 110 H 0.03 0.09 0.12 -0.55 7.97 7.66 1awoA8 TRP 110 HA 0.06 0.13 0.78 -0.75 4.62 4.84 1awoA8 TRP 110 HB2 -0.04 -0.13 0.16 -0.04 3.23 3.17 1awoA8 TRP 110 HB3 0.17 0.06 0.03 -0.04 3.23 3.45 1awoA8 TRP 110 HD1 -0.03 -0.06 -0.25 -0.04 7.22 6.84 1awoA8 TRP 110 HE1 -0.01 -0.01 -0.09 -0.04 10.20 10.05 1awoA8 TRP 110 HE3 0.43 0.03 -0.19 -0.04 7.59 7.83 1awoA8 TRP 110 HZ2 0.04 0.03 -0.09 -0.04 7.44 7.38 1awoA8 TRP 110 HZ3 0.25 -0.15 -0.73 -0.04 7.13 6.46 1awoA8 TRP 110 HH2 0.11 -0.06 -0.24 -0.04 7.19 6.96 1awoA8 VAL 111 H 0.41 0.58 0.27 -0.55 8.24 8.94 1awoA8 VAL 111 HA 0.20 0.10 0.57 -0.75 4.13 4.24 1awoA8 VAL 111 HB -0.19 0.10 -0.25 -0.04 2.12 1.74 1awoA8 VAL 111 HG13 -0.04 0.00 -0.28 -0.04 0.97 0.61 1awoA8 VAL 111 HG23 0.08 0.05 -0.12 -0.04 0.95 0.91 1awoA8 PRO 112 HA -0.54 0.03 0.69 -0.51 4.44 4.11 1awoA8 PRO 112 HB2 -0.37 -0.13 0.11 -0.04 2.28 1.85 1awoA8 PRO 112 HB3 -1.33 0.15 0.18 -0.04 2.02 0.98 1awoA8 PRO 112 HG2 -0.51 0.01 0.12 -0.04 2.03 1.60 1awoA8 PRO 112 HG3 -1.21 0.11 0.10 -0.04 2.03 0.99 1awoA8 PRO 112 HD2 -0.31 0.16 0.21 -0.04 3.68 3.70 1awoA8 PRO 112 HD3 -1.19 0.17 0.19 -0.04 3.65 2.78 1awoA8 SER 113 H -0.11 0.19 0.17 -0.55 8.46 8.16 1awoA8 SER 113 HA -0.03 0.12 0.33 -0.75 4.49 4.15 1awoA8 SER 113 HB2 -0.01 -0.03 0.09 -0.04 3.95 3.96 1awoA8 SER 113 HB3 -0.05 0.08 -0.01 -0.04 3.93 3.92 1awoA8 ASN 114 H -0.07 -0.06 -0.51 -0.55 8.53 7.34 1awoA8 ASN 114 HA -0.08 0.14 0.45 -0.75 4.76 4.52 1awoA8 ASN 114 HB2 0.00 -0.08 0.08 -0.04 2.88 2.84 1awoA8 ASN 114 HB3 0.04 0.05 -0.08 -0.04 2.79 2.76 1awoA8 ASN 114 HD21 -0.04 -0.06 0.01 -0.04 7.03 6.90 1awoA8 ASN 114 HD22 -0.04 0.02 0.01 -0.04 7.74 7.70 1awoA8 TYR 115 H 0.21 0.21 -0.18 -0.55 8.29 7.98 1awoA8 TYR 115 HA -0.13 0.16 0.71 -0.75 4.56 4.54 1awoA8 TYR 115 HB2 -0.06 0.08 0.08 -0.04 3.06 3.12 1awoA8 TYR 115 HB3 0.03 -0.01 0.16 -0.04 2.98 3.12 1awoA8 TYR 115 HD2 -0.10 -0.06 0.00 -0.04 7.15 6.96 1awoA8 TYR 115 HE2 -0.09 -0.01 -0.01 -0.04 6.85 6.70 1awoA8 ILE 116 H 0.01 0.27 -0.74 -0.55 8.25 7.24 1awoA8 ILE 116 HA 0.08 -0.04 0.99 -0.75 4.18 4.46 1awoA8 ILE 116 HB 0.02 -0.08 -0.08 -0.04 1.89 1.71 1awoA8 ILE 116 HG12 0.07 -0.03 -0.62 -0.04 1.49 0.86 1awoA8 ILE 116 HG13 0.02 -0.01 -0.39 -0.04 1.21 0.79 1awoA8 ILE 116 HG23 0.11 0.05 -0.23 -0.04 0.93 0.82 1awoA8 ILE 116 HD13 0.07 -0.01 -0.13 -0.04 0.88 0.77 1awoA8 THR 117 H 0.06 0.67 0.27 -0.55 8.28 8.73 1awoA8 THR 117 HA -0.07 0.20 0.92 -0.75 4.39 4.68 1awoA8 THR 117 HB -0.00 0.03 -0.03 -0.04 4.32 4.27 1awoA8 THR 117 HG23 0.05 -0.03 -0.05 -0.04 1.22 1.14 1awoA8 PRO 118 HA 0.26 0.04 0.59 -0.51 4.44 4.81 1awoA8 PRO 118 HB2 -0.04 -0.25 0.11 -0.04 2.28 2.05 1awoA8 PRO 118 HB3 -0.77 0.04 0.07 -0.04 2.02 1.32 1awoA8 PRO 118 HG2 -0.12 0.04 0.05 -0.04 2.03 1.95 1awoA8 PRO 118 HG3 -0.33 0.07 0.07 -0.04 2.03 1.80 1awoA8 PRO 118 HD2 -0.09 0.14 0.22 -0.04 3.68 3.91 1awoA8 PRO 118 HD3 -0.21 0.24 0.22 -0.04 3.65 3.86 1awoA8 VAL 119 H 0.25 0.22 0.27 -0.55 8.24 8.43 1awoA8 VAL 119 HA 0.06 0.23 0.92 -0.75 4.13 4.59 1awoA8 VAL 119 HB 0.10 0.15 0.18 -0.04 2.12 2.51 1awoA8 VAL 119 HG13 0.04 -0.01 0.10 -0.04 0.97 1.05 1awoA8 VAL 119 HG23 0.08 -0.04 -0.20 -0.04 0.95 0.75 1awoA8 SER 120 H 0.08 -0.06 -0.07 -0.55 8.46 7.86 1awoA8 SER 120 HA 0.04 0.29 0.70 -0.75 4.49 4.77 1awoA8 SER 120 HB2 0.06 0.09 -0.08 -0.04 3.95 3.98 1awoA8 SER 120 HB3 0.10 -0.06 0.03 -0.04 3.93 3.95