============================================================================= 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 6.885 4.307 -0.069 -99.200 -91.000 TYR 7 0.840 16.073 12.855 -7.032 -99.200 -91.000 PHE 9 1.000 22.931 7.534 0.752 -99.200 -91.000 TYR 30 0.840 7.996 3.083 6.007 -99.200 -91.000 HIS 32 0.900 13.927 5.597 16.286 -99.200 -91.000 TRP 36 1.040 17.346 9.416 7.073 -99.200 -91.000 TRP6 36 1.020 19.091 8.855 5.605 -99.200 -91.000 TRP 47 1.040 19.391 3.004 9.067 -99.200 -91.000 TRP6 47 1.020 17.129 3.510 9.445 -99.200 -91.000 TYR 52 0.840 19.146 11.390 -1.841 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA6 SER 64 H 0.02 0.37 0.20 -0.55 8.46 8.51 1awoA6 SER 64 HA -0.04 -0.05 0.17 -0.75 4.49 3.81 1awoA6 SER 64 HB2 -0.09 -0.01 0.07 -0.04 3.95 3.88 1awoA6 SER 64 HB3 -0.18 0.01 -0.02 -0.04 3.93 3.69 1awoA6 LEU 65 H -0.11 0.11 0.17 -0.55 8.37 7.99 1awoA6 LEU 65 HA 0.16 0.28 0.94 -0.75 4.35 4.96 1awoA6 LEU 65 HB2 0.01 -0.06 0.03 -0.04 1.64 1.58 1awoA6 LEU 65 HB3 0.08 0.08 0.11 -0.04 1.64 1.86 1awoA6 LEU 65 HG 0.05 -0.00 -0.04 -0.04 1.64 1.60 1awoA6 LEU 65 HD13 0.15 0.03 0.07 -0.04 0.93 1.13 1awoA6 LEU 65 HD23 0.03 -0.03 -0.26 -0.04 0.89 0.59 1awoA6 PHE 66 H 0.40 0.17 0.21 -0.55 8.34 8.57 1awoA6 PHE 66 HA 0.00 0.07 1.04 -0.75 4.62 4.97 1awoA6 PHE 66 HB2 -0.02 -0.19 -0.02 -0.04 3.15 2.88 1awoA6 PHE 66 HB3 -0.01 0.30 -0.21 -0.04 3.06 3.10 1awoA6 PHE 66 HD2 0.03 -0.00 -0.25 -0.04 7.28 7.01 1awoA6 PHE 66 HE2 0.13 0.07 -0.10 -0.04 7.38 7.43 1awoA6 PHE 66 HZ 0.14 0.01 -0.11 -0.04 7.32 7.33 1awoA6 VAL 67 H 0.12 0.84 0.35 -0.55 8.24 9.01 1awoA6 VAL 67 HA 0.05 0.28 1.03 -0.75 4.13 4.74 1awoA6 VAL 67 HB 0.01 0.08 -0.07 -0.04 2.12 2.11 1awoA6 VAL 67 HG13 0.01 0.02 -0.09 -0.04 0.97 0.87 1awoA6 VAL 67 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 1awoA6 ALA 68 H 0.03 0.30 0.31 -0.55 8.40 8.49 1awoA6 ALA 68 HA 0.05 -0.04 0.54 -0.75 4.34 4.14 1awoA6 ALA 68 HB3 0.03 0.04 0.05 -0.04 1.41 1.50 1awoA6 LEU 69 H 0.04 0.17 0.41 -0.55 8.37 8.44 1awoA6 LEU 69 HA -0.05 0.06 0.84 -0.75 4.35 4.44 1awoA6 LEU 69 HB2 -0.11 0.03 0.13 -0.04 1.64 1.64 1awoA6 LEU 69 HB3 -0.11 0.09 0.30 -0.04 1.64 1.88 1awoA6 LEU 69 HG -0.77 0.02 -0.08 -0.04 1.64 0.77 1awoA6 LEU 69 HD13 -0.24 -0.02 0.01 -0.04 0.93 0.64 1awoA6 LEU 69 HD23 -0.56 0.01 -0.02 -0.04 0.89 0.29 1awoA6 TYR 70 H 0.04 0.38 0.29 -0.55 8.29 8.44 1awoA6 TYR 70 HA 0.08 0.00 0.55 -0.75 4.56 4.44 1awoA6 TYR 70 HB2 0.19 0.16 0.24 -0.04 3.06 3.61 1awoA6 TYR 70 HB3 0.25 0.07 0.12 -0.04 2.98 3.39 1awoA6 TYR 70 HD2 -0.09 0.03 0.11 -0.04 7.15 7.15 1awoA6 TYR 70 HE2 -0.07 0.01 0.02 -0.04 6.85 6.77 1awoA6 ASP 71 H 0.30 0.05 0.15 -0.55 8.40 8.35 1awoA6 ASP 71 HA 0.16 0.19 0.32 -0.75 4.63 4.54 1awoA6 ASP 71 HB2 0.11 0.16 0.16 -0.04 2.71 3.10 1awoA6 ASP 71 HB3 0.11 -0.17 0.12 -0.04 2.70 2.73 1awoA6 PHE 72 H 0.16 0.47 0.22 -0.55 8.34 8.64 1awoA6 PHE 72 HA -0.25 0.18 0.91 -0.75 4.62 4.71 1awoA6 PHE 72 HB2 -0.16 0.03 -0.10 -0.04 3.15 2.87 1awoA6 PHE 72 HB3 -0.06 -0.25 0.21 -0.04 3.06 2.92 1awoA6 PHE 72 HD2 -0.20 -0.09 -0.27 -0.04 7.28 6.67 1awoA6 PHE 72 HE2 0.12 -0.07 -0.06 -0.04 7.38 7.33 1awoA6 PHE 72 HZ 0.23 -0.08 0.01 -0.04 7.32 7.44 1awoA6 VAL 73 H -0.71 0.24 0.15 -0.55 8.24 7.36 1awoA6 VAL 73 HA 0.11 0.15 0.92 -0.75 4.13 4.57 1awoA6 VAL 73 HB -0.13 -0.02 0.02 -0.04 2.12 1.95 1awoA6 VAL 73 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.91 1awoA6 VAL 73 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.67 1awoA6 ALA 74 H 0.12 0.12 0.10 -0.55 8.40 8.19 1awoA6 ALA 74 HA 0.24 -0.01 0.32 -0.75 4.34 4.14 1awoA6 ALA 74 HB3 0.08 0.03 0.03 -0.04 1.41 1.50 1awoA6 SER 75 H 0.14 0.11 0.07 -0.55 8.46 8.24 1awoA6 SER 75 HA 0.04 0.16 0.68 -0.75 4.49 4.62 1awoA6 SER 75 HB2 0.03 -0.02 -0.01 -0.04 3.95 3.90 1awoA6 SER 75 HB3 0.02 0.12 -0.11 -0.04 3.93 3.92 1awoA6 GLY 76 H 0.08 0.08 0.07 -0.55 8.43 8.12 1awoA6 GLY 76 HA2 0.00 0.21 0.68 -0.51 4.01 4.39 1awoA6 GLY 76 HA3 -0.01 0.01 0.26 -0.51 4.01 3.76 1awoA6 ASP 77 H -0.01 0.11 0.11 -0.55 8.40 8.05 1awoA6 ASP 77 HA 0.01 0.14 0.42 -0.75 4.63 4.45 1awoA6 ASP 77 HB2 -0.01 0.03 0.14 -0.04 2.71 2.83 1awoA6 ASP 77 HB3 -0.01 -0.11 0.18 -0.04 2.70 2.72 1awoA6 ASN 78 H -0.02 0.05 0.01 -0.55 8.53 8.02 1awoA6 ASN 78 HA 0.05 0.17 0.61 -0.75 4.76 4.84 1awoA6 ASN 78 HB2 0.00 -0.01 0.14 -0.04 2.88 2.96 1awoA6 ASN 78 HB3 -0.05 -0.02 0.21 -0.04 2.79 2.88 1awoA6 ASN 78 HD21 0.08 -0.01 0.01 -0.04 7.03 7.07 1awoA6 ASN 78 HD22 0.39 0.02 -0.03 -0.04 7.74 8.07 1awoA6 THR 79 H 0.03 0.52 0.26 -0.55 8.28 8.55 1awoA6 THR 79 HA 0.03 0.09 0.61 -0.75 4.39 4.37 1awoA6 THR 79 HB 0.08 0.13 -0.42 -0.04 4.32 4.06 1awoA6 THR 79 HG23 0.07 -0.05 -0.24 -0.04 1.22 0.96 1awoA6 LEU 80 H -0.65 0.28 0.08 -0.55 8.37 7.53 1awoA6 LEU 80 HA -0.15 0.15 0.78 -0.75 4.35 4.37 1awoA6 LEU 80 HB2 -0.13 -0.13 -0.35 -0.04 1.64 0.99 1awoA6 LEU 80 HB3 -0.27 0.05 -0.14 -0.04 1.64 1.23 1awoA6 LEU 80 HG -0.09 0.06 -0.42 -0.04 1.64 1.15 1awoA6 LEU 80 HD13 -0.09 -0.03 -0.32 -0.04 0.93 0.45 1awoA6 LEU 80 HD23 -0.09 0.01 -0.46 -0.04 0.89 0.31 1awoA6 SER 81 H -0.08 0.21 -0.03 -0.55 8.46 8.02 1awoA6 SER 81 HA 0.10 0.12 0.73 -0.75 4.49 4.69 1awoA6 SER 81 HB2 0.05 0.01 0.10 -0.04 3.95 4.06 1awoA6 SER 81 HB3 0.12 0.14 -0.05 -0.04 3.93 4.09 1awoA6 ILE 82 H 0.08 0.15 0.09 -0.55 8.25 8.02 1awoA6 ILE 82 HA 0.02 0.20 0.82 -0.75 4.18 4.47 1awoA6 ILE 82 HB 0.03 0.17 -0.02 -0.04 1.89 2.02 1awoA6 ILE 82 HG12 -0.05 0.03 -0.31 -0.04 1.49 1.13 1awoA6 ILE 82 HG13 -0.07 -0.15 -0.77 -0.04 1.21 0.17 1awoA6 ILE 82 HG23 -0.00 -0.00 -0.06 -0.04 0.93 0.82 1awoA6 ILE 82 HD13 -0.02 0.07 -0.16 -0.04 0.88 0.73 1awoA6 THR 83 H 0.04 0.12 0.12 -0.55 8.28 8.00 1awoA6 THR 83 HA 0.07 0.14 0.92 -0.75 4.39 4.77 1awoA6 THR 83 HB 0.03 0.04 0.03 -0.04 4.32 4.38 1awoA6 THR 83 HG23 0.04 0.03 0.07 -0.04 1.22 1.32 1awoA6 LYS 84 H 0.07 0.04 0.10 -0.55 8.42 8.08 1awoA6 LYS 84 HA 0.08 0.28 0.17 -0.75 4.32 4.10 1awoA6 LYS 84 HB2 0.06 0.13 0.19 -0.04 1.87 2.20 1awoA6 LYS 84 HB3 0.13 -0.21 0.09 -0.04 1.79 1.76 1awoA6 LYS 84 HG2 0.05 -0.04 0.04 -0.04 1.46 1.47 1awoA6 LYS 84 HG3 0.06 0.02 0.00 -0.04 1.46 1.50 1awoA6 LYS 84 HD2 0.11 -0.07 0.09 -0.04 1.69 1.79 1awoA6 LYS 84 HD3 0.07 -0.05 0.11 -0.04 1.68 1.77 1awoA6 LYS 84 HE2 0.08 0.03 0.03 -0.04 2.99 3.08 1awoA6 LYS 84 HE3 0.07 -0.01 0.04 -0.04 2.99 3.05 1awoA6 GLY 85 H 0.01 0.48 0.36 -0.55 8.43 8.73 1awoA6 GLY 85 HA2 0.00 0.10 0.45 -0.51 4.01 4.05 1awoA6 GLY 85 HA3 0.00 -0.10 0.38 -0.51 4.01 3.79 1awoA6 GLU 86 H 0.03 0.13 -0.75 -0.55 8.60 7.47 1awoA6 GLU 86 HA 0.01 0.13 0.70 -0.75 4.29 4.38 1awoA6 GLU 86 HB2 0.03 0.20 -0.26 -0.04 2.09 2.02 1awoA6 GLU 86 HB3 0.02 -0.06 -0.15 -0.04 1.99 1.76 1awoA6 GLU 86 HG2 0.01 0.02 0.10 -0.04 2.34 2.43 1awoA6 GLU 86 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 1awoA6 LYS 87 H 0.01 0.11 0.11 -0.55 8.42 8.09 1awoA6 LYS 87 HA 0.01 0.12 0.55 -0.75 4.32 4.24 1awoA6 LYS 87 HB2 0.00 0.04 0.11 -0.04 1.87 1.99 1awoA6 LYS 87 HB3 0.00 -0.05 0.24 -0.04 1.79 1.94 1awoA6 LYS 87 HG2 0.00 0.03 -0.13 -0.04 1.46 1.33 1awoA6 LYS 87 HG3 0.00 0.01 0.01 -0.04 1.46 1.45 1awoA6 LYS 87 HD2 -0.00 -0.04 0.10 -0.04 1.69 1.71 1awoA6 LYS 87 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1awoA6 LYS 87 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1awoA6 LYS 87 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1awoA6 LEU 88 H 0.01 0.41 0.27 -0.55 8.37 8.51 1awoA6 LEU 88 HA -0.00 0.13 0.71 -0.75 4.35 4.43 1awoA6 LEU 88 HB2 -0.01 0.05 -0.18 -0.04 1.64 1.46 1awoA6 LEU 88 HB3 0.01 -0.01 -0.10 -0.04 1.64 1.50 1awoA6 LEU 88 HG -0.03 0.14 -0.05 -0.04 1.64 1.67 1awoA6 LEU 88 HD13 -0.03 -0.01 -0.23 -0.04 0.93 0.62 1awoA6 LEU 88 HD23 -0.01 -0.04 -0.48 -0.04 0.89 0.31 1awoA6 ARG 89 H -0.00 0.24 0.15 -0.55 8.46 8.29 1awoA6 ARG 89 HA 0.05 0.20 0.81 -0.75 4.34 4.65 1awoA6 ARG 89 HB2 0.04 -0.06 -0.02 -0.04 1.90 1.81 1awoA6 ARG 89 HB3 0.09 -0.03 0.18 -0.04 1.80 2.00 1awoA6 ARG 89 HG2 0.04 0.12 -0.26 -0.04 1.67 1.52 1awoA6 ARG 89 HG3 0.02 -0.13 -0.21 -0.04 1.67 1.31 1awoA6 ARG 89 HD2 0.03 -0.07 -0.05 -0.04 3.22 3.08 1awoA6 ARG 89 HD3 0.04 0.09 -0.09 -0.04 3.22 3.21 1awoA6 VAL 90 H 0.02 0.10 0.04 -0.55 8.24 7.85 1awoA6 VAL 90 HA -0.14 0.08 0.49 -0.75 4.13 3.81 1awoA6 VAL 90 HB -0.36 -0.05 0.06 -0.04 2.12 1.72 1awoA6 VAL 90 HG13 -0.68 0.04 -0.19 -0.04 0.97 0.10 1awoA6 VAL 90 HG23 -0.28 0.00 -0.21 -0.04 0.95 0.42 1awoA6 LEU 91 H -0.11 0.32 0.43 -0.55 8.37 8.46 1awoA6 LEU 91 HA 0.05 0.19 0.93 -0.75 4.35 4.76 1awoA6 LEU 91 HB2 -0.04 -0.01 0.15 -0.04 1.64 1.70 1awoA6 LEU 91 HB3 -0.02 -0.02 -0.00 -0.04 1.64 1.56 1awoA6 LEU 91 HG 0.01 0.02 -0.09 -0.04 1.64 1.54 1awoA6 LEU 91 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.85 1awoA6 LEU 91 HD23 0.04 0.00 0.08 -0.04 0.89 0.96 1awoA6 GLY 92 H -0.13 0.34 0.33 -0.55 8.43 8.43 1awoA6 GLY 92 HA2 0.17 0.22 0.90 -0.51 4.01 4.79 1awoA6 GLY 92 HA3 -0.02 0.01 0.35 -0.51 4.01 3.84 1awoA6 TYR 93 H 0.27 0.23 0.22 -0.55 8.29 8.46 1awoA6 TYR 93 HA 0.08 0.11 1.08 -0.75 4.56 5.07 1awoA6 TYR 93 HB2 0.05 0.05 0.07 -0.04 3.06 3.20 1awoA6 TYR 93 HB3 0.07 -0.04 0.18 -0.04 2.98 3.15 1awoA6 TYR 93 HD2 0.00 -0.09 -0.21 -0.04 7.15 6.81 1awoA6 TYR 93 HE2 -0.04 0.05 -0.17 -0.04 6.85 6.65 1awoA6 ASN 94 H 0.34 0.23 0.29 -0.55 8.53 8.84 1awoA6 ASN 94 HA 0.53 0.19 0.63 -0.75 4.76 5.36 1awoA6 ASN 94 HB2 0.26 0.20 0.32 -0.04 2.88 3.63 1awoA6 ASN 94 HB3 0.00 -0.18 0.11 -0.04 2.79 2.68 1awoA6 ASN 94 HD21 -0.22 0.12 0.04 -0.04 7.03 6.94 1awoA6 ASN 94 HD22 -0.35 -0.33 0.19 -0.04 7.74 7.21 1awoA6 HIS 95 H -0.13 0.09 0.20 -0.55 8.41 8.02 1awoA6 HIS 95 HA 0.10 0.26 0.74 -0.75 4.63 4.98 1awoA6 HIS 95 HB2 0.06 0.08 0.04 -0.04 3.26 3.40 1awoA6 HIS 95 HB3 0.09 0.06 0.09 -0.04 3.20 3.39 1awoA6 HIS 95 HD2 0.03 0.07 -0.06 -0.04 6.97 6.97 1awoA6 HIS 95 HE1 -0.03 0.03 0.03 -0.04 7.75 7.74 1awoA6 ASN 96 H -0.58 -0.02 0.08 -0.55 8.53 7.46 1awoA6 ASN 96 HA 0.01 0.27 0.68 -0.75 4.76 4.97 1awoA6 ASN 96 HB2 -0.18 -0.06 -0.00 -0.04 2.88 2.59 1awoA6 ASN 96 HB3 -0.03 0.09 0.13 -0.04 2.79 2.94 1awoA6 ASN 96 HD21 -0.11 -0.00 0.01 -0.04 7.03 6.89 1awoA6 ASN 96 HD22 0.22 0.04 0.00 -0.04 7.74 7.96 1awoA6 GLY 97 H 0.03 0.03 -0.88 -0.55 8.43 7.06 1awoA6 GLY 97 HA2 0.13 -0.02 0.21 -0.51 4.01 3.82 1awoA6 GLY 97 HA3 0.07 0.14 0.27 -0.51 4.01 3.97 1awoA6 GLU 98 H 0.10 -0.17 0.02 -0.55 8.60 8.00 1awoA6 GLU 98 HA 0.11 0.33 1.00 -0.75 4.29 4.98 1awoA6 GLU 98 HB2 0.21 0.02 -0.03 -0.04 2.09 2.25 1awoA6 GLU 98 HB3 0.03 0.13 -0.10 -0.04 1.99 2.02 1awoA6 GLU 98 HG2 -0.10 -0.21 -0.02 -0.04 2.34 1.98 1awoA6 GLU 98 HG3 -0.02 -0.06 0.07 -0.04 2.34 2.29 1awoA6 TRP 99 H 0.28 -0.05 0.20 -0.55 7.97 7.85 1awoA6 TRP 99 HA 0.09 0.16 0.95 -0.75 4.62 5.06 1awoA6 TRP 99 HB2 -0.32 -0.06 -0.02 -0.04 3.23 2.79 1awoA6 TRP 99 HB3 0.36 0.06 -0.02 -0.04 3.23 3.60 1awoA6 TRP 99 HD1 -0.06 -0.08 -0.54 -0.04 7.22 6.49 1awoA6 TRP 99 HE1 -0.01 0.04 -0.03 -0.04 10.20 10.16 1awoA6 TRP 99 HE3 0.32 -0.04 -0.34 -0.04 7.59 7.48 1awoA6 TRP 99 HZ2 0.07 0.03 -0.01 -0.04 7.44 7.49 1awoA6 TRP 99 HZ3 0.20 0.09 -0.24 -0.04 7.13 7.13 1awoA6 TRP 99 HH2 0.32 0.04 -0.01 -0.04 7.19 7.50 1awoA6 CYS 100 H 0.39 0.63 0.29 -0.55 8.50 9.27 1awoA6 CYS 100 HA 0.09 0.02 0.96 -0.75 4.58 4.89 1awoA6 CYS 100 HB2 -0.26 0.03 -0.02 -0.04 2.97 2.68 1awoA6 CYS 100 HB3 -0.58 0.26 0.14 -0.04 2.97 2.74 1awoA6 GLU 101 H -0.32 0.25 -0.07 -0.55 8.60 7.92 1awoA6 GLU 101 HA -0.54 0.09 0.82 -0.75 4.29 3.90 1awoA6 GLU 101 HB2 -0.93 -0.03 -0.03 -0.04 2.09 1.05 1awoA6 GLU 101 HB3 -0.41 -0.04 0.01 -0.04 1.99 1.51 1awoA6 GLU 101 HG2 -0.92 0.11 -0.05 -0.04 2.34 1.44 1awoA6 GLU 101 HG3 -1.07 -0.05 -0.10 -0.04 2.34 1.08 1awoA6 ALA 102 H -0.21 0.50 0.31 -0.55 8.40 8.45 1awoA6 ALA 102 HA -0.13 0.09 0.91 -0.75 4.34 4.46 1awoA6 ALA 102 HB3 -0.09 0.04 -0.25 -0.04 1.41 1.07 1awoA6 GLN 103 H -0.07 0.22 0.20 -0.55 8.47 8.28 1awoA6 GLN 103 HA -0.08 0.12 1.13 -0.75 4.36 4.78 1awoA6 GLN 103 HB2 -0.04 0.01 0.02 -0.04 2.15 2.10 1awoA6 GLN 103 HB3 -0.05 0.07 0.19 -0.04 2.02 2.19 1awoA6 GLN 103 HG2 -0.07 0.02 -0.07 -0.04 2.40 2.24 1awoA6 GLN 103 HG3 -0.10 -0.13 -0.55 -0.04 2.39 1.58 1awoA6 GLN 103 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 1awoA6 GLN 103 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 1awoA6 THR 104 H -0.04 0.83 0.45 -0.55 8.28 8.97 1awoA6 THR 104 HA -0.02 0.21 0.86 -0.75 4.39 4.68 1awoA6 THR 104 HB -0.02 -0.01 -0.02 -0.04 4.32 4.23 1awoA6 THR 104 HG23 -0.05 0.06 -0.56 -0.04 1.22 0.63 1awoA6 LYS 105 H -0.01 0.21 0.16 -0.55 8.42 8.23 1awoA6 LYS 105 HA -0.01 0.06 0.38 -0.75 4.32 3.99 1awoA6 LYS 105 HB2 -0.00 0.03 0.08 -0.04 1.87 1.93 1awoA6 LYS 105 HB3 -0.00 0.03 0.17 -0.04 1.79 1.95 1awoA6 LYS 105 HG2 -0.01 -0.16 0.02 -0.04 1.46 1.28 1awoA6 LYS 105 HG3 -0.00 0.04 -0.00 -0.04 1.46 1.45 1awoA6 LYS 105 HD2 0.00 0.02 0.06 -0.04 1.69 1.73 1awoA6 LYS 105 HD3 -0.00 0.07 0.14 -0.04 1.68 1.84 1awoA6 LYS 105 HE2 -0.00 0.05 0.05 -0.04 2.99 3.05 1awoA6 LYS 105 HE3 -0.01 -0.18 0.05 -0.04 2.99 2.82 1awoA6 ASN 106 H -0.01 -0.02 -0.65 -0.55 8.53 7.30 1awoA6 ASN 106 HA -0.01 0.18 0.74 -0.75 4.76 4.92 1awoA6 ASN 106 HB2 -0.01 0.07 -0.07 -0.04 2.88 2.83 1awoA6 ASN 106 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.76 1awoA6 ASN 106 HD21 -0.01 0.06 0.08 -0.04 7.03 7.12 1awoA6 ASN 106 HD22 -0.01 -0.03 -0.00 -0.04 7.74 7.66 1awoA6 GLY 107 H -0.02 0.45 0.07 -0.55 8.43 8.38 1awoA6 GLY 107 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 1awoA6 GLY 107 HA3 -0.02 0.14 0.54 -0.51 4.01 4.16 1awoA6 GLN 108 H -0.04 0.32 0.22 -0.55 8.47 8.43 1awoA6 GLN 108 HA -0.07 0.11 0.78 -0.75 4.36 4.42 1awoA6 GLN 108 HB2 -0.05 -0.00 -0.17 -0.04 2.15 1.88 1awoA6 GLN 108 HB3 -0.06 -0.01 0.00 -0.04 2.02 1.91 1awoA6 GLN 108 HG2 -0.13 0.09 0.10 -0.04 2.40 2.42 1awoA6 GLN 108 HG3 -0.09 -0.04 0.08 -0.04 2.39 2.29 1awoA6 GLN 108 HE21 -0.16 0.02 -0.16 -0.04 6.97 6.63 1awoA6 GLN 108 HE22 -0.11 -0.02 -0.09 -0.04 7.69 7.43 1awoA6 GLY 109 H -0.12 0.63 0.28 -0.55 8.43 8.68 1awoA6 GLY 109 HA2 -0.06 0.04 0.34 -0.51 4.01 3.81 1awoA6 GLY 109 HA3 -0.05 0.13 0.22 -0.51 4.01 3.81 1awoA6 TRP 110 H 0.19 0.10 -0.11 -0.55 7.97 7.61 1awoA6 TRP 110 HA 0.06 0.10 0.66 -0.75 4.62 4.69 1awoA6 TRP 110 HB2 -0.04 0.06 -0.04 -0.04 3.23 3.17 1awoA6 TRP 110 HB3 0.21 0.00 -0.09 -0.04 3.23 3.31 1awoA6 TRP 110 HD1 -0.05 -0.00 -0.10 -0.04 7.22 7.03 1awoA6 TRP 110 HE1 -0.01 0.02 -0.07 -0.04 10.20 10.10 1awoA6 TRP 110 HE3 0.36 0.06 -0.23 -0.04 7.59 7.74 1awoA6 TRP 110 HZ2 0.06 0.03 -0.07 -0.04 7.44 7.42 1awoA6 TRP 110 HZ3 0.17 -0.05 -0.87 -0.04 7.13 6.33 1awoA6 TRP 110 HH2 0.10 -0.03 -0.20 -0.04 7.19 7.02 1awoA6 VAL 111 H 0.55 0.52 0.25 -0.55 8.24 9.01 1awoA6 VAL 111 HA 0.14 0.16 0.71 -0.75 4.13 4.39 1awoA6 VAL 111 HB -0.04 0.06 -0.06 -0.04 2.12 2.05 1awoA6 VAL 111 HG13 -0.07 0.01 -0.48 -0.04 0.97 0.40 1awoA6 VAL 111 HG23 -0.07 0.03 -0.28 -0.04 0.95 0.59 1awoA6 PRO 112 HA -1.19 0.02 0.69 -0.51 4.44 3.44 1awoA6 PRO 112 HB2 -0.53 -0.07 0.03 -0.04 2.28 1.67 1awoA6 PRO 112 HB3 -2.40 0.08 0.12 -0.04 2.02 -0.22 1awoA6 PRO 112 HG2 -0.14 0.07 0.05 -0.04 2.03 1.97 1awoA6 PRO 112 HG3 -0.48 0.08 0.06 -0.04 2.03 1.65 1awoA6 PRO 112 HD2 -0.02 0.17 0.16 -0.04 3.68 3.95 1awoA6 PRO 112 HD3 0.18 0.16 0.13 -0.04 3.65 4.08 1awoA6 SER 113 H -0.37 0.22 0.26 -0.55 8.46 8.02 1awoA6 SER 113 HA -0.18 0.14 0.52 -0.75 4.49 4.22 1awoA6 SER 113 HB2 -0.17 -0.04 0.04 -0.04 3.95 3.73 1awoA6 SER 113 HB3 -0.11 0.06 -0.01 -0.04 3.93 3.83 1awoA6 ASN 114 H -0.21 0.02 -0.08 -0.55 8.53 7.71 1awoA6 ASN 114 HA -0.05 0.16 0.41 -0.75 4.76 4.52 1awoA6 ASN 114 HB2 -0.10 0.04 0.08 -0.04 2.88 2.86 1awoA6 ASN 114 HB3 -0.08 0.02 0.10 -0.04 2.79 2.80 1awoA6 ASN 114 HD21 -0.18 0.07 0.10 -0.04 7.03 6.97 1awoA6 ASN 114 HD22 -0.39 -0.01 0.07 -0.04 7.74 7.36 1awoA6 TYR 115 H 0.04 0.08 -0.84 -0.55 8.29 7.02 1awoA6 TYR 115 HA 0.17 0.16 0.82 -0.75 4.56 4.96 1awoA6 TYR 115 HB2 -0.09 -0.01 -0.01 -0.04 3.06 2.91 1awoA6 TYR 115 HB3 0.07 0.05 -0.13 -0.04 2.98 2.92 1awoA6 TYR 115 HD2 0.00 -0.09 -0.12 -0.04 7.15 6.90 1awoA6 TYR 115 HE2 -0.11 0.01 0.03 -0.04 6.85 6.73 1awoA6 ILE 116 H 0.03 0.13 -0.12 -0.55 8.25 7.74 1awoA6 ILE 116 HA 0.06 -0.02 1.09 -0.75 4.18 4.56 1awoA6 ILE 116 HB -0.06 -0.05 0.00 -0.04 1.89 1.74 1awoA6 ILE 116 HG12 0.05 -0.01 -0.16 -0.04 1.49 1.32 1awoA6 ILE 116 HG13 0.08 -0.08 -0.42 -0.04 1.21 0.75 1awoA6 ILE 116 HG23 0.05 0.00 -0.28 -0.04 0.93 0.67 1awoA6 ILE 116 HD13 -0.06 -0.03 -0.28 -0.04 0.88 0.47 1awoA6 THR 117 H 0.06 0.41 0.35 -0.55 8.28 8.56 1awoA6 THR 117 HA 0.16 0.21 0.96 -0.75 4.39 4.97 1awoA6 THR 117 HB 0.01 0.01 0.02 -0.04 4.32 4.32 1awoA6 THR 117 HG23 -0.05 0.00 0.07 -0.04 1.22 1.20 1awoA6 PRO 118 HA -0.31 0.02 0.60 -0.51 4.44 4.23 1awoA6 PRO 118 HB2 -0.29 -0.02 -0.05 -0.04 2.28 1.88 1awoA6 PRO 118 HB3 -0.87 0.01 0.00 -0.04 2.02 1.11 1awoA6 PRO 118 HG2 -0.02 0.06 -0.00 -0.04 2.03 2.03 1awoA6 PRO 118 HG3 0.10 0.03 0.03 -0.04 2.03 2.15 1awoA6 PRO 118 HD2 0.06 0.12 0.21 -0.04 3.68 4.03 1awoA6 PRO 118 HD3 0.22 0.17 0.23 -0.04 3.65 4.23 1awoA6 VAL 119 H -0.27 0.30 0.22 -0.55 8.24 7.95 1awoA6 VAL 119 HA -0.06 0.15 0.53 -0.75 4.13 4.00 1awoA6 VAL 119 HB -0.11 -0.11 0.26 -0.04 2.12 2.12 1awoA6 VAL 119 HG13 -0.04 0.03 0.01 -0.04 0.97 0.92 1awoA6 VAL 119 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.76 1awoA6 SER 120 H -0.07 0.09 0.05 -0.55 8.46 7.98 1awoA6 SER 120 HA -0.05 0.33 0.79 -0.75 4.49 4.82 1awoA6 SER 120 HB2 -0.03 0.04 0.05 -0.04 3.95 3.97 1awoA6 SER 120 HB3 -0.03 0.03 -0.08 -0.04 3.93 3.81