============================================================================= 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 4.112 3.252 0.518 -99.200 -91.000 TYR 7 0.840 11.002 14.076 -1.830 -99.200 -91.000 PHE 9 1.000 14.894 13.349 8.219 -99.200 -91.000 TYR 30 0.840 1.978 3.956 7.103 -99.200 -91.000 HIS 32 0.900 -2.129 9.172 15.388 -99.200 -91.000 TRP 36 1.040 5.700 14.517 9.423 -99.200 -91.000 TRP6 36 1.020 8.012 14.847 9.658 -99.200 -91.000 TRP 47 1.040 8.156 9.075 14.287 -99.200 -91.000 TRP6 47 1.020 6.117 9.021 13.124 -99.200 -91.000 TYR 52 0.840 12.327 14.597 4.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA5 SER 64 H 0.09 0.37 0.17 -0.55 8.46 8.55 1awoA5 SER 64 HA -0.18 -0.03 0.13 -0.75 4.49 3.65 1awoA5 SER 64 HB2 -0.10 0.01 0.03 -0.04 3.95 3.85 1awoA5 SER 64 HB3 -0.49 -0.00 -0.10 -0.04 3.93 3.30 1awoA5 LEU 65 H -0.42 0.14 0.07 -0.55 8.37 7.61 1awoA5 LEU 65 HA -0.34 0.22 0.94 -0.75 4.35 4.41 1awoA5 LEU 65 HB2 -0.15 -0.00 0.01 -0.04 1.64 1.46 1awoA5 LEU 65 HB3 -0.16 -0.04 0.14 -0.04 1.64 1.54 1awoA5 LEU 65 HG -0.06 -0.01 -0.04 -0.04 1.64 1.50 1awoA5 LEU 65 HD13 -0.04 0.02 -0.30 -0.04 0.93 0.57 1awoA5 LEU 65 HD23 -0.03 0.02 -0.00 -0.04 0.89 0.84 1awoA5 PHE 66 H 0.03 0.26 0.15 -0.55 8.34 8.22 1awoA5 PHE 66 HA 0.02 0.11 1.01 -0.75 4.62 5.01 1awoA5 PHE 66 HB2 0.02 -0.06 -0.20 -0.04 3.15 2.87 1awoA5 PHE 66 HB3 0.03 0.05 -0.55 -0.04 3.06 2.56 1awoA5 PHE 66 HD2 0.03 -0.01 -0.09 -0.04 7.28 7.18 1awoA5 PHE 66 HE2 0.08 0.03 -0.05 -0.04 7.38 7.40 1awoA5 PHE 66 HZ 0.10 0.01 -0.07 -0.04 7.32 7.32 1awoA5 VAL 67 H 0.13 0.69 0.32 -0.55 8.24 8.84 1awoA5 VAL 67 HA 0.08 0.31 1.06 -0.75 4.13 4.83 1awoA5 VAL 67 HB 0.04 0.04 -0.07 -0.04 2.12 2.09 1awoA5 VAL 67 HG13 0.03 0.00 -0.12 -0.04 0.97 0.83 1awoA5 VAL 67 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.89 1awoA5 ALA 68 H 0.06 0.42 0.28 -0.55 8.40 8.62 1awoA5 ALA 68 HA 0.12 0.11 0.76 -0.75 4.34 4.58 1awoA5 ALA 68 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 1awoA5 LEU 69 H 0.14 0.25 0.40 -0.55 8.37 8.62 1awoA5 LEU 69 HA -0.05 -0.01 0.70 -0.75 4.35 4.24 1awoA5 LEU 69 HB2 -0.01 0.05 0.17 -0.04 1.64 1.81 1awoA5 LEU 69 HB3 -0.28 -0.02 0.05 -0.04 1.64 1.35 1awoA5 LEU 69 HG -0.05 -0.05 0.02 -0.04 1.64 1.53 1awoA5 LEU 69 HD13 0.03 0.05 -0.04 -0.04 0.93 0.93 1awoA5 LEU 69 HD23 -0.07 -0.00 0.02 -0.04 0.89 0.79 1awoA5 TYR 70 H 0.25 0.35 0.14 -0.55 8.29 8.48 1awoA5 TYR 70 HA -0.17 0.09 0.77 -0.75 4.56 4.49 1awoA5 TYR 70 HB2 -0.34 0.05 0.19 -0.04 3.06 2.91 1awoA5 TYR 70 HB3 -0.71 0.04 0.07 -0.04 2.98 2.34 1awoA5 TYR 70 HD2 -0.18 0.01 0.02 -0.04 7.15 6.97 1awoA5 TYR 70 HE2 -0.06 -0.05 -0.03 -0.04 6.85 6.67 1awoA5 ASP 71 H -0.11 0.10 0.16 -0.55 8.40 8.00 1awoA5 ASP 71 HA 0.06 0.19 0.59 -0.75 4.63 4.72 1awoA5 ASP 71 HB2 0.00 -0.17 0.11 -0.04 2.71 2.61 1awoA5 ASP 71 HB3 -0.03 -0.02 0.10 -0.04 2.70 2.71 1awoA5 PHE 72 H 0.23 0.45 0.21 -0.55 8.34 8.68 1awoA5 PHE 72 HA 0.30 0.18 0.96 -0.75 4.62 5.32 1awoA5 PHE 72 HB2 0.20 -0.02 -0.03 -0.04 3.15 3.25 1awoA5 PHE 72 HB3 0.13 -0.22 0.20 -0.04 3.06 3.12 1awoA5 PHE 72 HD2 0.20 -0.05 -0.14 -0.04 7.28 7.25 1awoA5 PHE 72 HE2 -0.01 -0.03 0.11 -0.04 7.38 7.41 1awoA5 PHE 72 HZ 0.17 0.01 0.08 -0.04 7.32 7.54 1awoA5 VAL 73 H 0.22 0.24 0.14 -0.55 8.24 8.29 1awoA5 VAL 73 HA 0.19 0.17 0.96 -0.75 4.13 4.69 1awoA5 VAL 73 HB 0.09 0.03 -0.11 -0.04 2.12 2.08 1awoA5 VAL 73 HG13 0.06 -0.00 0.01 -0.04 0.97 1.01 1awoA5 VAL 73 HG23 0.08 0.03 -0.15 -0.04 0.95 0.87 1awoA5 ALA 74 H 0.14 0.16 0.06 -0.55 8.40 8.22 1awoA5 ALA 74 HA 0.15 0.00 0.28 -0.75 4.34 4.01 1awoA5 ALA 74 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 1awoA5 SER 75 H 0.21 0.21 0.17 -0.55 8.46 8.50 1awoA5 SER 75 HA 0.08 0.06 0.72 -0.75 4.49 4.60 1awoA5 SER 75 HB2 0.10 0.03 -0.20 -0.04 3.95 3.84 1awoA5 SER 75 HB3 0.15 0.05 0.13 -0.04 3.93 4.21 1awoA5 GLY 76 H 0.06 0.10 0.03 -0.55 8.43 8.07 1awoA5 GLY 76 HA2 0.03 -0.01 0.37 -0.51 4.01 3.89 1awoA5 GLY 76 HA3 0.05 0.23 0.74 -0.51 4.01 4.53 1awoA5 ASP 77 H 0.01 0.13 0.17 -0.55 8.40 8.17 1awoA5 ASP 77 HA 0.02 0.16 0.72 -0.75 4.63 4.78 1awoA5 ASP 77 HB2 -0.00 0.02 0.10 -0.04 2.71 2.79 1awoA5 ASP 77 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 1awoA5 ASN 78 H 0.02 0.20 0.20 -0.55 8.53 8.41 1awoA5 ASN 78 HA 0.06 0.05 0.38 -0.75 4.76 4.50 1awoA5 ASN 78 HB2 0.02 0.16 0.28 -0.04 2.88 3.30 1awoA5 ASN 78 HB3 0.09 -0.05 0.15 -0.04 2.79 2.95 1awoA5 ASN 78 HD21 0.04 0.03 -0.01 -0.04 7.03 7.05 1awoA5 ASN 78 HD22 0.00 0.01 -0.08 -0.04 7.74 7.63 1awoA5 THR 79 H 0.03 0.03 -0.57 -0.55 8.28 7.23 1awoA5 THR 79 HA 0.04 0.17 0.66 -0.75 4.39 4.52 1awoA5 THR 79 HB 0.09 0.18 -0.27 -0.04 4.32 4.28 1awoA5 THR 79 HG23 -0.09 -0.10 -0.28 -0.04 1.22 0.71 1awoA5 LEU 80 H -0.98 0.32 0.03 -0.55 8.37 7.18 1awoA5 LEU 80 HA -0.21 0.16 0.66 -0.75 4.35 4.20 1awoA5 LEU 80 HB2 -0.22 -0.07 -0.49 -0.04 1.64 0.82 1awoA5 LEU 80 HB3 -0.35 0.01 -0.24 -0.04 1.64 1.02 1awoA5 LEU 80 HG -0.11 -0.01 -0.53 -0.04 1.64 0.94 1awoA5 LEU 80 HD13 -0.10 0.05 -0.40 -0.04 0.93 0.43 1awoA5 LEU 80 HD23 -0.09 -0.00 -0.47 -0.04 0.89 0.28 1awoA5 SER 81 H -0.12 0.20 -0.08 -0.55 8.46 7.92 1awoA5 SER 81 HA 0.07 0.13 0.63 -0.75 4.49 4.56 1awoA5 SER 81 HB2 0.01 0.01 0.09 -0.04 3.95 4.03 1awoA5 SER 81 HB3 0.08 0.07 -0.05 -0.04 3.93 3.98 1awoA5 ILE 82 H 0.17 0.20 0.12 -0.55 8.25 8.19 1awoA5 ILE 82 HA 0.04 0.17 0.74 -0.75 4.18 4.37 1awoA5 ILE 82 HB 0.07 0.15 -0.07 -0.04 1.89 2.00 1awoA5 ILE 82 HG12 0.01 0.02 -0.34 -0.04 1.49 1.13 1awoA5 ILE 82 HG13 -0.03 -0.17 -0.93 -0.04 1.21 0.04 1awoA5 ILE 82 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 1awoA5 ILE 82 HD13 0.18 0.06 -0.18 -0.04 0.88 0.90 1awoA5 THR 83 H 0.04 0.17 0.13 -0.55 8.28 8.08 1awoA5 THR 83 HA 0.05 0.11 0.97 -0.75 4.39 4.77 1awoA5 THR 83 HB 0.02 0.11 0.01 -0.04 4.32 4.41 1awoA5 THR 83 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 1awoA5 LYS 84 H 0.01 0.03 0.06 -0.55 8.42 7.96 1awoA5 LYS 84 HA 0.01 0.27 0.09 -0.75 4.32 3.93 1awoA5 LYS 84 HB2 -0.07 0.39 -0.04 -0.04 1.87 2.11 1awoA5 LYS 84 HB3 -0.04 -0.13 0.02 -0.04 1.79 1.60 1awoA5 LYS 84 HG2 -0.04 0.01 -0.11 -0.04 1.46 1.28 1awoA5 LYS 84 HG3 -0.06 -0.01 0.00 -0.04 1.46 1.35 1awoA5 LYS 84 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.54 1awoA5 LYS 84 HD3 -0.01 -0.16 -0.06 -0.04 1.68 1.41 1awoA5 LYS 84 HE2 -0.01 -0.04 -0.34 -0.04 2.99 2.57 1awoA5 LYS 84 HE3 -0.02 0.07 -0.84 -0.04 2.99 2.16 1awoA5 GLY 85 H -0.03 0.21 0.18 -0.55 8.43 8.26 1awoA5 GLY 85 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 1awoA5 GLY 85 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.79 1awoA5 GLU 86 H 0.01 0.21 -0.39 -0.55 8.60 7.88 1awoA5 GLU 86 HA 0.01 0.15 0.99 -0.75 4.29 4.68 1awoA5 GLU 86 HB2 0.02 0.26 -0.13 -0.04 2.09 2.19 1awoA5 GLU 86 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.91 1awoA5 GLU 86 HG2 0.01 -0.03 0.14 -0.04 2.34 2.42 1awoA5 GLU 86 HG3 0.01 -0.08 0.04 -0.04 2.34 2.27 1awoA5 LYS 87 H 0.01 0.13 0.11 -0.55 8.42 8.11 1awoA5 LYS 87 HA 0.01 0.07 0.49 -0.75 4.32 4.13 1awoA5 LYS 87 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 1awoA5 LYS 87 HB3 0.00 -0.03 0.23 -0.04 1.79 1.95 1awoA5 LYS 87 HG2 0.01 0.03 -0.12 -0.04 1.46 1.34 1awoA5 LYS 87 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 1awoA5 LYS 87 HD2 -0.00 -0.04 0.10 -0.04 1.69 1.71 1awoA5 LYS 87 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1awoA5 LYS 87 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 1awoA5 LYS 87 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1awoA5 LEU 88 H 0.02 0.37 0.35 -0.55 8.37 8.56 1awoA5 LEU 88 HA 0.00 0.13 0.73 -0.75 4.35 4.46 1awoA5 LEU 88 HB2 0.02 0.04 -0.23 -0.04 1.64 1.42 1awoA5 LEU 88 HB3 0.04 0.05 -0.05 -0.04 1.64 1.63 1awoA5 LEU 88 HG -0.01 0.05 -0.09 -0.04 1.64 1.54 1awoA5 LEU 88 HD13 0.04 -0.01 -0.23 -0.04 0.93 0.69 1awoA5 LEU 88 HD23 0.03 -0.03 -0.47 -0.04 0.89 0.38 1awoA5 ARG 89 H -0.00 0.27 0.17 -0.55 8.46 8.35 1awoA5 ARG 89 HA 0.06 0.20 0.90 -0.75 4.34 4.75 1awoA5 ARG 89 HB2 0.03 -0.00 -0.01 -0.04 1.90 1.88 1awoA5 ARG 89 HB3 0.12 0.02 0.16 -0.04 1.80 2.06 1awoA5 ARG 89 HG2 0.06 0.31 0.02 -0.04 1.67 2.02 1awoA5 ARG 89 HG3 0.03 -0.22 -0.47 -0.04 1.67 0.96 1awoA5 ARG 89 HD2 0.04 -0.00 -0.00 -0.04 3.22 3.21 1awoA5 ARG 89 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 1awoA5 VAL 90 H 0.03 0.12 0.06 -0.55 8.24 7.89 1awoA5 VAL 90 HA -0.20 0.08 0.39 -0.75 4.13 3.65 1awoA5 VAL 90 HB -0.30 -0.02 0.04 -0.04 2.12 1.80 1awoA5 VAL 90 HG13 -0.75 0.01 -0.23 -0.04 0.97 -0.04 1awoA5 VAL 90 HG23 -0.25 0.01 -0.16 -0.04 0.95 0.50 1awoA5 LEU 91 H -0.30 0.50 0.38 -0.55 8.37 8.39 1awoA5 LEU 91 HA -0.09 0.19 0.95 -0.75 4.35 4.64 1awoA5 LEU 91 HB2 -0.17 0.05 0.14 -0.04 1.64 1.62 1awoA5 LEU 91 HB3 -0.13 -0.04 -0.02 -0.04 1.64 1.41 1awoA5 LEU 91 HG -0.06 0.06 -0.07 -0.04 1.64 1.53 1awoA5 LEU 91 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1awoA5 LEU 91 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.85 1awoA5 GLY 92 H -0.44 0.33 0.35 -0.55 8.43 8.13 1awoA5 GLY 92 HA2 -0.15 0.19 0.76 -0.51 4.01 4.30 1awoA5 GLY 92 HA3 -0.17 0.04 0.37 -0.51 4.01 3.74 1awoA5 TYR 93 H 0.29 0.24 0.28 -0.55 8.29 8.54 1awoA5 TYR 93 HA 0.00 0.15 1.08 -0.75 4.56 5.05 1awoA5 TYR 93 HB2 0.05 -0.11 0.04 -0.04 3.06 3.00 1awoA5 TYR 93 HB3 0.05 0.24 0.24 -0.04 2.98 3.47 1awoA5 TYR 93 HD2 -0.04 -0.00 -0.01 -0.04 7.15 7.06 1awoA5 TYR 93 HE2 -0.14 0.06 -0.12 -0.04 6.85 6.61 1awoA5 ASN 94 H 0.42 0.46 0.23 -0.55 8.53 9.10 1awoA5 ASN 94 HA 0.30 0.19 0.72 -0.75 4.76 5.21 1awoA5 ASN 94 HB2 -0.35 0.06 0.17 -0.04 2.88 2.71 1awoA5 ASN 94 HB3 -0.08 0.02 0.05 -0.04 2.79 2.75 1awoA5 ASN 94 HD21 -0.12 0.13 0.08 -0.04 7.03 7.07 1awoA5 ASN 94 HD22 0.12 -0.35 0.06 -0.04 7.74 7.53 1awoA5 HIS 95 H 0.22 0.36 -0.27 -0.55 8.41 8.17 1awoA5 HIS 95 HA 0.08 0.02 0.28 -0.75 4.63 4.25 1awoA5 HIS 95 HB2 0.05 0.01 0.21 -0.04 3.26 3.49 1awoA5 HIS 95 HB3 0.07 0.01 0.09 -0.04 3.20 3.33 1awoA5 HIS 95 HD2 0.09 0.01 -0.11 -0.04 6.97 6.92 1awoA5 HIS 95 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.64 1awoA5 ASN 96 H 0.08 0.12 -0.41 -0.55 8.53 7.77 1awoA5 ASN 96 HA 0.04 0.09 0.33 -0.75 4.76 4.46 1awoA5 ASN 96 HB2 0.02 0.34 -0.02 -0.04 2.88 3.19 1awoA5 ASN 96 HB3 -0.00 -0.11 -0.08 -0.04 2.79 2.56 1awoA5 ASN 96 HD21 0.05 0.13 0.18 -0.04 7.03 7.35 1awoA5 ASN 96 HD22 0.04 0.01 0.07 -0.04 7.74 7.81 1awoA5 GLY 97 H 0.04 0.22 0.07 -0.55 8.43 8.20 1awoA5 GLY 97 HA2 0.07 0.16 0.61 -0.51 4.01 4.35 1awoA5 GLY 97 HA3 0.03 0.06 0.36 -0.51 4.01 3.96 1awoA5 GLU 98 H 0.13 0.14 -0.62 -0.55 8.60 7.70 1awoA5 GLU 98 HA 0.13 0.22 0.83 -0.75 4.29 4.71 1awoA5 GLU 98 HB2 0.10 0.00 0.03 -0.04 2.09 2.19 1awoA5 GLU 98 HB3 0.28 0.00 0.02 -0.04 1.99 2.26 1awoA5 GLU 98 HG2 0.12 0.04 0.03 -0.04 2.34 2.49 1awoA5 GLU 98 HG3 0.08 0.02 -0.01 -0.04 2.34 2.40 1awoA5 TRP 99 H 0.39 0.15 0.19 -0.55 7.97 8.15 1awoA5 TRP 99 HA 0.10 -0.08 1.01 -0.75 4.62 4.90 1awoA5 TRP 99 HB2 0.17 -0.03 -0.01 -0.04 3.23 3.32 1awoA5 TRP 99 HB3 0.55 0.10 -0.07 -0.04 3.23 3.78 1awoA5 TRP 99 HD1 -0.01 -0.15 -0.55 -0.04 7.22 6.47 1awoA5 TRP 99 HE1 -0.05 0.03 -0.03 -0.04 10.20 10.11 1awoA5 TRP 99 HE3 0.34 -0.00 -0.47 -0.04 7.59 7.41 1awoA5 TRP 99 HZ2 -0.09 0.02 -0.01 -0.04 7.44 7.33 1awoA5 TRP 99 HZ3 0.15 0.12 -0.21 -0.04 7.13 7.15 1awoA5 TRP 99 HH2 -0.10 0.05 -0.01 -0.04 7.19 7.09 1awoA5 CYS 100 H 0.21 0.89 0.39 -0.55 8.50 9.44 1awoA5 CYS 100 HA -0.15 0.07 1.15 -0.75 4.58 4.89 1awoA5 CYS 100 HB2 -0.22 -0.01 -0.05 -0.04 2.97 2.64 1awoA5 CYS 100 HB3 -0.51 0.12 0.06 -0.04 2.97 2.60 1awoA5 GLU 101 H -0.84 0.32 0.07 -0.55 8.60 7.61 1awoA5 GLU 101 HA -1.12 0.01 0.68 -0.75 4.29 3.11 1awoA5 GLU 101 HB2 -1.59 -0.05 -0.01 -0.04 2.09 0.40 1awoA5 GLU 101 HB3 -0.64 -0.09 0.07 -0.04 1.99 1.30 1awoA5 GLU 101 HG2 -0.59 0.20 -0.08 -0.04 2.34 1.83 1awoA5 GLU 101 HG3 -1.81 -0.03 -0.04 -0.04 2.34 0.42 1awoA5 ALA 102 H -0.32 0.36 0.37 -0.55 8.40 8.27 1awoA5 ALA 102 HA -0.19 0.15 0.96 -0.75 4.34 4.50 1awoA5 ALA 102 HB3 -0.10 0.01 -0.16 -0.04 1.41 1.13 1awoA5 GLN 103 H -0.10 0.31 0.19 -0.55 8.47 8.32 1awoA5 GLN 103 HA -0.09 0.07 1.03 -0.75 4.36 4.61 1awoA5 GLN 103 HB2 -0.07 -0.02 0.06 -0.04 2.15 2.07 1awoA5 GLN 103 HB3 -0.06 0.15 0.05 -0.04 2.02 2.11 1awoA5 GLN 103 HG2 -0.08 0.00 -0.04 -0.04 2.40 2.24 1awoA5 GLN 103 HG3 -0.11 0.08 -0.04 -0.04 2.39 2.28 1awoA5 GLN 103 HE21 -0.09 0.02 -0.09 -0.04 6.97 6.77 1awoA5 GLN 103 HE22 -0.14 -0.04 -0.11 -0.04 7.69 7.36 1awoA5 THR 104 H -0.05 0.71 0.25 -0.55 8.28 8.64 1awoA5 THR 104 HA -0.03 0.19 0.86 -0.75 4.39 4.67 1awoA5 THR 104 HB -0.04 -0.04 -0.23 -0.04 4.32 3.97 1awoA5 THR 104 HG23 -0.02 -0.06 -0.19 -0.04 1.22 0.92 1awoA5 LYS 105 H -0.01 0.14 0.14 -0.55 8.42 8.14 1awoA5 LYS 105 HA -0.01 0.09 0.39 -0.75 4.32 4.03 1awoA5 LYS 105 HB2 -0.01 -0.07 0.18 -0.04 1.87 1.94 1awoA5 LYS 105 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 1awoA5 LYS 105 HG2 -0.01 0.02 0.08 -0.04 1.46 1.52 1awoA5 LYS 105 HG3 -0.01 0.03 0.13 -0.04 1.46 1.58 1awoA5 LYS 105 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 1awoA5 LYS 105 HD3 -0.00 0.01 0.06 -0.04 1.68 1.71 1awoA5 LYS 105 HE2 0.00 0.00 0.07 -0.04 2.99 3.02 1awoA5 LYS 105 HE3 -0.00 0.01 0.10 -0.04 2.99 3.06 1awoA5 ASN 106 H -0.01 0.06 -0.16 -0.55 8.53 7.87 1awoA5 ASN 106 HA -0.01 0.28 0.96 -0.75 4.76 5.24 1awoA5 ASN 106 HB2 -0.01 -0.05 0.10 -0.04 2.88 2.89 1awoA5 ASN 106 HB3 -0.01 0.01 0.23 -0.04 2.79 2.98 1awoA5 ASN 106 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 1awoA5 ASN 106 HD22 -0.00 0.00 -0.00 -0.04 7.74 7.70 1awoA5 GLY 107 H -0.02 0.63 -0.33 -0.55 8.43 8.16 1awoA5 GLY 107 HA2 -0.02 0.09 0.43 -0.51 4.01 4.00 1awoA5 GLY 107 HA3 -0.03 0.03 0.28 -0.51 4.01 3.79 1awoA5 GLN 108 H -0.03 0.32 0.21 -0.55 8.47 8.42 1awoA5 GLN 108 HA -0.07 0.04 0.80 -0.75 4.36 4.38 1awoA5 GLN 108 HB2 -0.03 -0.06 -0.08 -0.04 2.15 1.95 1awoA5 GLN 108 HB3 -0.04 0.04 -0.02 -0.04 2.02 1.95 1awoA5 GLN 108 HG2 -0.06 -0.00 0.04 -0.04 2.40 2.33 1awoA5 GLN 108 HG3 -0.06 -0.04 0.36 -0.04 2.39 2.60 1awoA5 GLN 108 HE21 -0.04 -0.04 0.00 -0.04 6.97 6.85 1awoA5 GLN 108 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.61 1awoA5 GLY 109 H -0.10 0.59 0.25 -0.55 8.43 8.63 1awoA5 GLY 109 HA2 0.03 0.07 0.19 -0.51 4.01 3.79 1awoA5 GLY 109 HA3 -0.08 0.08 -0.46 -0.51 4.01 3.04 1awoA5 TRP 110 H 0.24 0.84 0.46 -0.55 7.97 8.96 1awoA5 TRP 110 HA 0.06 0.02 0.86 -0.75 4.62 4.81 1awoA5 TRP 110 HB2 0.01 0.15 0.12 -0.04 3.23 3.46 1awoA5 TRP 110 HB3 0.16 -0.04 -0.07 -0.04 3.23 3.24 1awoA5 TRP 110 HD1 -0.02 0.04 -0.05 -0.04 7.22 7.15 1awoA5 TRP 110 HE1 -0.01 0.01 -0.06 -0.04 10.20 10.10 1awoA5 TRP 110 HE3 0.36 0.04 -0.20 -0.04 7.59 7.74 1awoA5 TRP 110 HZ2 0.01 0.05 -0.13 -0.04 7.44 7.33 1awoA5 TRP 110 HZ3 0.19 -0.11 -0.51 -0.04 7.13 6.65 1awoA5 TRP 110 HH2 0.02 -0.06 -0.40 -0.04 7.19 6.71 1awoA5 VAL 111 H 0.41 0.38 0.21 -0.55 8.24 8.69 1awoA5 VAL 111 HA 0.46 0.14 0.66 -0.75 4.13 4.64 1awoA5 VAL 111 HB 0.29 0.03 0.04 -0.04 2.12 2.44 1awoA5 VAL 111 HG13 -0.04 0.02 -0.48 -0.04 0.97 0.43 1awoA5 VAL 111 HG23 -0.02 0.09 -0.25 -0.04 0.95 0.72 1awoA5 PRO 112 HA -1.25 0.04 0.76 -0.51 4.44 3.48 1awoA5 PRO 112 HB2 -0.99 -0.10 0.11 -0.04 2.28 1.26 1awoA5 PRO 112 HB3 -2.95 0.12 0.16 -0.04 2.02 -0.70 1awoA5 PRO 112 HG2 -1.42 0.02 0.10 -0.04 2.03 0.69 1awoA5 PRO 112 HG3 -1.62 0.11 0.09 -0.04 2.03 0.57 1awoA5 PRO 112 HD2 -1.11 0.14 0.22 -0.04 3.68 2.88 1awoA5 PRO 112 HD3 -0.82 0.19 0.20 -0.04 3.65 3.17 1awoA5 SER 113 H -0.34 0.36 0.23 -0.55 8.46 8.16 1awoA5 SER 113 HA -0.16 0.08 0.31 -0.75 4.49 3.97 1awoA5 SER 113 HB2 -0.09 0.08 -0.10 -0.04 3.95 3.80 1awoA5 SER 113 HB3 -0.08 0.01 -0.02 -0.04 3.93 3.79 1awoA5 ASN 114 H -0.36 -0.03 -0.57 -0.55 8.53 7.02 1awoA5 ASN 114 HA -0.20 0.15 0.38 -0.75 4.76 4.34 1awoA5 ASN 114 HB2 -0.29 -0.06 0.06 -0.04 2.88 2.55 1awoA5 ASN 114 HB3 -0.27 0.03 -0.12 -0.04 2.79 2.39 1awoA5 ASN 114 HD21 -0.14 -0.02 0.02 -0.04 7.03 6.85 1awoA5 ASN 114 HD22 -0.08 0.01 0.01 -0.04 7.74 7.63 1awoA5 TYR 115 H -0.12 0.43 -0.22 -0.55 8.29 7.83 1awoA5 TYR 115 HA -0.51 0.03 0.46 -0.75 4.56 3.79 1awoA5 TYR 115 HB2 -0.19 0.28 0.08 -0.04 3.06 3.19 1awoA5 TYR 115 HB3 0.00 -0.01 -0.11 -0.04 2.98 2.82 1awoA5 TYR 115 HD2 -0.16 -0.07 -0.18 -0.04 7.15 6.70 1awoA5 TYR 115 HE2 -0.62 -0.06 0.04 -0.04 6.85 6.16 1awoA5 ILE 116 H -0.04 0.22 -0.58 -0.55 8.25 7.31 1awoA5 ILE 116 HA 0.13 0.12 0.91 -0.75 4.18 4.57 1awoA5 ILE 116 HB 0.01 -0.04 -0.23 -0.04 1.89 1.60 1awoA5 ILE 116 HG12 -0.10 0.17 0.14 -0.04 1.49 1.66 1awoA5 ILE 116 HG13 -0.17 -0.07 -0.10 -0.04 1.21 0.83 1awoA5 ILE 116 HG23 0.04 -0.00 -0.39 -0.04 0.93 0.54 1awoA5 ILE 116 HD13 -0.07 -0.05 -0.40 -0.04 0.88 0.31 1awoA5 THR 117 H 0.16 0.43 0.28 -0.55 8.28 8.60 1awoA5 THR 117 HA 0.13 0.23 0.97 -0.75 4.39 4.98 1awoA5 THR 117 HB 0.16 0.02 0.06 -0.04 4.32 4.53 1awoA5 THR 117 HG23 0.22 0.02 0.04 -0.04 1.22 1.46 1awoA5 PRO 118 HA 0.15 0.14 0.62 -0.51 4.44 4.83 1awoA5 PRO 118 HB2 0.05 -0.19 0.06 -0.04 2.28 2.16 1awoA5 PRO 118 HB3 0.22 0.05 0.02 -0.04 2.02 2.27 1awoA5 PRO 118 HG2 0.10 0.03 0.06 -0.04 2.03 2.18 1awoA5 PRO 118 HG3 0.20 0.08 0.06 -0.04 2.03 2.33 1awoA5 PRO 118 HD2 0.12 0.11 0.22 -0.04 3.68 4.09 1awoA5 PRO 118 HD3 0.17 0.24 0.25 -0.04 3.65 4.27 1awoA5 VAL 119 H -0.06 0.40 0.28 -0.55 8.24 8.32 1awoA5 VAL 119 HA 0.01 0.19 0.70 -0.75 4.13 4.27 1awoA5 VAL 119 HB -0.05 -0.00 0.12 -0.04 2.12 2.14 1awoA5 VAL 119 HG13 -0.02 -0.00 0.11 -0.04 0.97 1.02 1awoA5 VAL 119 HG23 -0.02 0.07 -0.04 -0.04 0.95 0.91 1awoA5 SER 120 H -0.00 0.02 -0.39 -0.55 8.46 7.54 1awoA5 SER 120 HA -0.01 0.25 0.61 -0.75 4.49 4.59 1awoA5 SER 120 HB2 0.01 0.02 0.04 -0.04 3.95 3.97 1awoA5 SER 120 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97