============================================================================= 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 6.915 1.430 2.193 -99.200 -91.000 TYR 7 0.840 16.180 12.419 2.250 -99.200 -91.000 PHE 9 1.000 23.470 3.471 3.987 -99.200 -91.000 TYR 30 0.840 8.426 -3.070 6.569 -99.200 -91.000 HIS 32 0.900 15.117 -7.732 14.978 -99.200 -91.000 TRP 36 1.040 17.573 2.032 10.806 -99.200 -91.000 TRP6 36 1.020 19.651 2.320 9.751 -99.200 -91.000 TRP 47 1.040 19.860 -4.595 7.976 -99.200 -91.000 TRP6 47 1.020 17.702 -4.352 8.869 -99.200 -91.000 TYR 52 0.840 19.484 8.702 5.067 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA11 SER 64 H 0.15 0.37 0.19 -0.55 8.46 8.63 1awoA11 SER 64 HA 0.01 -0.04 0.16 -0.75 4.49 3.87 1awoA11 SER 64 HB2 0.05 -0.00 0.09 -0.04 3.95 4.04 1awoA11 SER 64 HB3 0.11 -0.08 0.03 -0.04 3.93 3.95 1awoA11 LEU 65 H -0.03 0.07 0.11 -0.55 8.37 7.96 1awoA11 LEU 65 HA -0.58 0.20 0.63 -0.75 4.35 3.84 1awoA11 LEU 65 HB2 -0.08 -0.04 0.08 -0.04 1.64 1.56 1awoA11 LEU 65 HB3 -0.15 0.07 0.11 -0.04 1.64 1.63 1awoA11 LEU 65 HG -0.11 0.02 0.01 -0.04 1.64 1.52 1awoA11 LEU 65 HD13 -0.25 0.01 0.01 -0.04 0.93 0.66 1awoA11 LEU 65 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 1awoA11 PHE 66 H -0.32 0.14 0.22 -0.55 8.34 7.83 1awoA11 PHE 66 HA 0.00 0.08 1.01 -0.75 4.62 4.96 1awoA11 PHE 66 HB2 -0.01 -0.11 -0.10 -0.04 3.15 2.88 1awoA11 PHE 66 HB3 0.01 0.18 -0.54 -0.04 3.06 2.66 1awoA11 PHE 66 HD2 0.00 0.00 -0.41 -0.04 7.28 6.83 1awoA11 PHE 66 HE2 0.11 0.02 -0.07 -0.04 7.38 7.40 1awoA11 PHE 66 HZ 0.18 -0.01 -0.04 -0.04 7.32 7.41 1awoA11 VAL 67 H 0.12 0.75 0.33 -0.55 8.24 8.90 1awoA11 VAL 67 HA 0.04 0.26 1.07 -0.75 4.13 4.74 1awoA11 VAL 67 HB 0.00 0.10 -0.03 -0.04 2.12 2.15 1awoA11 VAL 67 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1awoA11 VAL 67 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.88 1awoA11 ALA 68 H 0.02 0.24 0.32 -0.55 8.40 8.43 1awoA11 ALA 68 HA 0.04 -0.05 0.56 -0.75 4.34 4.15 1awoA11 ALA 68 HB3 0.04 0.01 0.02 -0.04 1.41 1.43 1awoA11 LEU 69 H -0.01 0.36 0.41 -0.55 8.37 8.58 1awoA11 LEU 69 HA -0.20 0.09 0.86 -0.75 4.35 4.35 1awoA11 LEU 69 HB2 -0.17 0.07 0.15 -0.04 1.64 1.65 1awoA11 LEU 69 HB3 -1.03 -0.04 0.15 -0.04 1.64 0.68 1awoA11 LEU 69 HG -0.17 0.04 -0.02 -0.04 1.64 1.45 1awoA11 LEU 69 HD13 -0.19 0.00 -0.04 -0.04 0.93 0.66 1awoA11 LEU 69 HD23 -0.35 -0.02 0.03 -0.04 0.89 0.50 1awoA11 TYR 70 H -0.09 0.37 0.29 -0.55 8.29 8.31 1awoA11 TYR 70 HA -0.10 0.01 0.71 -0.75 4.56 4.42 1awoA11 TYR 70 HB2 -0.70 0.06 0.13 -0.04 3.06 2.51 1awoA11 TYR 70 HB3 -0.39 -0.03 0.12 -0.04 2.98 2.64 1awoA11 TYR 70 HD2 -0.24 0.06 0.16 -0.04 7.15 7.09 1awoA11 TYR 70 HE2 -0.11 0.04 0.01 -0.04 6.85 6.74 1awoA11 ASP 71 H 0.07 0.01 0.09 -0.55 8.40 8.03 1awoA11 ASP 71 HA 0.14 0.18 0.01 -0.75 4.63 4.20 1awoA11 ASP 71 HB2 0.12 0.32 0.19 -0.04 2.71 3.30 1awoA11 ASP 71 HB3 0.07 -0.18 -0.02 -0.04 2.70 2.53 1awoA11 PHE 72 H 0.25 0.43 0.19 -0.55 8.34 8.65 1awoA11 PHE 72 HA 0.20 0.18 0.91 -0.75 4.62 5.15 1awoA11 PHE 72 HB2 0.11 0.03 -0.07 -0.04 3.15 3.18 1awoA11 PHE 72 HB3 0.08 -0.24 0.31 -0.04 3.06 3.16 1awoA11 PHE 72 HD2 0.03 -0.08 -0.36 -0.04 7.28 6.83 1awoA11 PHE 72 HE2 0.05 -0.06 -0.12 -0.04 7.38 7.21 1awoA11 PHE 72 HZ 0.18 -0.01 0.00 -0.04 7.32 7.45 1awoA11 VAL 73 H -0.19 0.23 0.10 -0.55 8.24 7.83 1awoA11 VAL 73 HA 0.20 0.14 0.99 -0.75 4.13 4.70 1awoA11 VAL 73 HB 0.07 -0.01 -0.09 -0.04 2.12 2.04 1awoA11 VAL 73 HG13 -0.03 0.00 0.02 -0.04 0.97 0.93 1awoA11 VAL 73 HG23 0.07 0.05 -0.03 -0.04 0.95 0.99 1awoA11 ALA 74 H 0.19 0.12 0.07 -0.55 8.40 8.24 1awoA11 ALA 74 HA 0.31 -0.02 0.26 -0.75 4.34 4.14 1awoA11 ALA 74 HB3 0.10 0.02 -0.00 -0.04 1.41 1.48 1awoA11 SER 75 H 0.19 0.11 0.09 -0.55 8.46 8.31 1awoA11 SER 75 HA 0.07 0.15 0.72 -0.75 4.49 4.68 1awoA11 SER 75 HB2 0.10 -0.10 0.13 -0.04 3.95 4.03 1awoA11 SER 75 HB3 0.05 -0.03 0.02 -0.04 3.93 3.92 1awoA11 GLY 76 H 0.13 0.13 0.16 -0.55 8.43 8.31 1awoA11 GLY 76 HA2 0.04 0.18 0.86 -0.51 4.01 4.58 1awoA11 GLY 76 HA3 0.04 0.04 0.33 -0.51 4.01 3.90 1awoA11 ASP 77 H 0.01 0.08 0.12 -0.55 8.40 8.06 1awoA11 ASP 77 HA 0.03 0.07 0.30 -0.75 4.63 4.28 1awoA11 ASP 77 HB2 -0.00 0.00 0.09 -0.04 2.71 2.76 1awoA11 ASP 77 HB3 0.01 -0.03 0.09 -0.04 2.70 2.74 1awoA11 ASN 78 H 0.04 0.09 0.14 -0.55 8.53 8.25 1awoA11 ASN 78 HA 0.10 0.02 0.43 -0.75 4.76 4.55 1awoA11 ASN 78 HB2 0.03 -0.05 -0.15 -0.04 2.88 2.67 1awoA11 ASN 78 HB3 0.05 0.05 0.19 -0.04 2.79 3.04 1awoA11 ASN 78 HD21 0.06 -0.00 -0.01 -0.04 7.03 7.03 1awoA11 ASN 78 HD22 0.17 0.01 -0.01 -0.04 7.74 7.88 1awoA11 THR 79 H 0.05 0.22 0.15 -0.55 8.28 8.15 1awoA11 THR 79 HA 0.08 0.10 0.66 -0.75 4.39 4.48 1awoA11 THR 79 HB 0.10 0.24 -0.30 -0.04 4.32 4.31 1awoA11 THR 79 HG23 -0.18 -0.07 -0.27 -0.04 1.22 0.66 1awoA11 LEU 80 H -0.98 0.31 0.07 -0.55 8.37 7.22 1awoA11 LEU 80 HA -0.20 0.16 0.75 -0.75 4.35 4.30 1awoA11 LEU 80 HB2 -0.16 -0.18 -0.44 -0.04 1.64 0.83 1awoA11 LEU 80 HB3 -0.25 0.05 -0.17 -0.04 1.64 1.23 1awoA11 LEU 80 HG -0.10 0.06 -0.83 -0.04 1.64 0.73 1awoA11 LEU 80 HD13 -0.09 0.01 -0.21 -0.04 0.93 0.61 1awoA11 LEU 80 HD23 -0.08 -0.01 -0.47 -0.04 0.89 0.29 1awoA11 SER 81 H -0.11 0.19 -0.02 -0.55 8.46 7.97 1awoA11 SER 81 HA 0.08 0.15 0.76 -0.75 4.49 4.73 1awoA11 SER 81 HB2 0.02 -0.01 0.13 -0.04 3.95 4.05 1awoA11 SER 81 HB3 0.10 0.12 0.03 -0.04 3.93 4.13 1awoA11 ILE 82 H 0.16 0.15 0.18 -0.55 8.25 8.20 1awoA11 ILE 82 HA 0.04 0.18 0.82 -0.75 4.18 4.47 1awoA11 ILE 82 HB 0.07 0.15 -0.05 -0.04 1.89 2.02 1awoA11 ILE 82 HG12 -0.00 0.04 -0.35 -0.04 1.49 1.13 1awoA11 ILE 82 HG13 -0.02 -0.18 -0.95 -0.04 1.21 0.02 1awoA11 ILE 82 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 1awoA11 ILE 82 HD13 0.12 0.01 -0.15 -0.04 0.88 0.82 1awoA11 THR 83 H 0.04 0.13 0.11 -0.55 8.28 8.02 1awoA11 THR 83 HA 0.06 0.16 0.92 -0.75 4.39 4.77 1awoA11 THR 83 HB 0.02 0.07 0.03 -0.04 4.32 4.40 1awoA11 THR 83 HG23 0.02 0.01 0.09 -0.04 1.22 1.30 1awoA11 LYS 84 H 0.02 0.08 0.14 -0.55 8.42 8.10 1awoA11 LYS 84 HA 0.00 0.23 0.37 -0.75 4.32 4.17 1awoA11 LYS 84 HB2 -0.04 0.10 0.15 -0.04 1.87 2.04 1awoA11 LYS 84 HB3 -0.00 -0.12 0.18 -0.04 1.79 1.80 1awoA11 LYS 84 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 1awoA11 LYS 84 HG3 -0.01 0.04 0.02 -0.04 1.46 1.47 1awoA11 LYS 84 HD2 0.03 -0.06 0.11 -0.04 1.69 1.72 1awoA11 LYS 84 HD3 0.02 -0.03 0.11 -0.04 1.68 1.74 1awoA11 LYS 84 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 1awoA11 LYS 84 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 1awoA11 GLY 85 H -0.06 0.46 0.21 -0.55 8.43 8.49 1awoA11 GLY 85 HA2 -0.04 0.15 0.38 -0.51 4.01 3.99 1awoA11 GLY 85 HA3 -0.03 -0.06 0.35 -0.51 4.01 3.76 1awoA11 GLU 86 H -0.00 0.10 -0.79 -0.55 8.60 7.37 1awoA11 GLU 86 HA -0.00 0.11 0.70 -0.75 4.29 4.35 1awoA11 GLU 86 HB2 0.01 0.17 -0.27 -0.04 2.09 1.96 1awoA11 GLU 86 HB3 0.01 -0.04 -0.16 -0.04 1.99 1.76 1awoA11 GLU 86 HG2 0.01 -0.14 0.01 -0.04 2.34 2.17 1awoA11 GLU 86 HG3 0.00 -0.04 0.03 -0.04 2.34 2.29 1awoA11 LYS 87 H -0.00 0.11 0.12 -0.55 8.42 8.09 1awoA11 LYS 87 HA -0.01 0.09 0.49 -0.75 4.32 4.14 1awoA11 LYS 87 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 1awoA11 LYS 87 HB3 -0.01 -0.05 0.23 -0.04 1.79 1.92 1awoA11 LYS 87 HG2 -0.01 0.04 -0.13 -0.04 1.46 1.31 1awoA11 LYS 87 HG3 -0.01 0.00 0.00 -0.04 1.46 1.41 1awoA11 LYS 87 HD2 -0.01 -0.04 0.09 -0.04 1.69 1.68 1awoA11 LYS 87 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1awoA11 LYS 87 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1awoA11 LYS 87 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 1awoA11 LEU 88 H -0.00 0.34 0.37 -0.55 8.37 8.53 1awoA11 LEU 88 HA -0.02 0.14 0.79 -0.75 4.35 4.51 1awoA11 LEU 88 HB2 -0.00 0.03 -0.16 -0.04 1.64 1.46 1awoA11 LEU 88 HB3 0.01 0.02 -0.10 -0.04 1.64 1.53 1awoA11 LEU 88 HG -0.02 0.09 -0.12 -0.04 1.64 1.54 1awoA11 LEU 88 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.63 1awoA11 LEU 88 HD23 0.02 -0.04 -0.45 -0.04 0.89 0.38 1awoA11 ARG 89 H -0.04 0.25 0.19 -0.55 8.46 8.31 1awoA11 ARG 89 HA 0.00 0.25 0.90 -0.75 4.34 4.75 1awoA11 ARG 89 HB2 -0.10 -0.02 -0.03 -0.04 1.90 1.71 1awoA11 ARG 89 HB3 -0.12 -0.18 0.23 -0.04 1.80 1.69 1awoA11 ARG 89 HG2 -0.02 0.26 -0.29 -0.04 1.67 1.58 1awoA11 ARG 89 HG3 -0.04 -0.12 -0.22 -0.04 1.67 1.26 1awoA11 ARG 89 HD2 -0.04 -0.04 -0.09 -0.04 3.22 3.01 1awoA11 ARG 89 HD3 -0.08 -0.05 -0.03 -0.04 3.22 3.02 1awoA11 VAL 90 H -0.05 0.10 0.08 -0.55 8.24 7.81 1awoA11 VAL 90 HA -0.13 0.07 0.45 -0.75 4.13 3.76 1awoA11 VAL 90 HB -0.00 -0.04 0.06 -0.04 2.12 2.09 1awoA11 VAL 90 HG13 -0.56 0.03 -0.20 -0.04 0.97 0.20 1awoA11 VAL 90 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.70 1awoA11 LEU 91 H -0.18 0.44 0.45 -0.55 8.37 8.53 1awoA11 LEU 91 HA -0.10 0.18 0.93 -0.75 4.35 4.61 1awoA11 LEU 91 HB2 -0.12 -0.02 0.15 -0.04 1.64 1.61 1awoA11 LEU 91 HB3 -0.09 -0.03 -0.02 -0.04 1.64 1.46 1awoA11 LEU 91 HG -0.09 0.05 -0.08 -0.04 1.64 1.48 1awoA11 LEU 91 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 1awoA11 LEU 91 HD23 -0.05 -0.01 0.04 -0.04 0.89 0.83 1awoA11 GLY 92 H -0.21 0.39 0.33 -0.55 8.43 8.40 1awoA11 GLY 92 HA2 0.12 0.23 0.86 -0.51 4.01 4.71 1awoA11 GLY 92 HA3 -0.08 0.00 0.34 -0.51 4.01 3.76 1awoA11 TYR 93 H 0.25 0.24 0.18 -0.55 8.29 8.41 1awoA11 TYR 93 HA 0.13 0.11 1.04 -0.75 4.56 5.08 1awoA11 TYR 93 HB2 0.09 0.03 -0.03 -0.04 3.06 3.11 1awoA11 TYR 93 HB3 0.15 0.05 0.07 -0.04 2.98 3.21 1awoA11 TYR 93 HD2 0.09 -0.06 -0.19 -0.04 7.15 6.95 1awoA11 TYR 93 HE2 0.12 0.04 -0.17 -0.04 6.85 6.79 1awoA11 ASN 94 H 0.43 0.38 0.27 -0.55 8.53 9.07 1awoA11 ASN 94 HA 0.45 0.10 0.59 -0.75 4.76 5.14 1awoA11 ASN 94 HB2 0.43 0.22 0.35 -0.04 2.88 3.83 1awoA11 ASN 94 HB3 0.34 -0.26 0.07 -0.04 2.79 2.90 1awoA11 ASN 94 HD21 -0.04 0.09 0.03 -0.04 7.03 7.07 1awoA11 ASN 94 HD22 0.51 -0.07 0.08 -0.04 7.74 8.22 1awoA11 HIS 95 H -0.09 0.12 0.16 -0.55 8.41 8.05 1awoA11 HIS 95 HA 0.11 0.11 0.30 -0.75 4.63 4.40 1awoA11 HIS 95 HB2 0.06 0.07 0.03 -0.04 3.26 3.38 1awoA11 HIS 95 HB3 0.08 0.06 0.12 -0.04 3.20 3.42 1awoA11 HIS 95 HD2 0.06 0.06 0.05 -0.04 6.97 7.09 1awoA11 HIS 95 HE1 -0.04 0.02 0.04 -0.04 7.75 7.72 1awoA11 ASN 96 H 0.19 -0.03 -0.09 -0.55 8.53 8.06 1awoA11 ASN 96 HA 0.05 0.10 0.38 -0.75 4.76 4.53 1awoA11 ASN 96 HB2 -0.03 -0.12 0.09 -0.04 2.88 2.78 1awoA11 ASN 96 HB3 0.04 0.07 -0.11 -0.04 2.79 2.74 1awoA11 ASN 96 HD21 -0.05 -0.02 -0.03 -0.04 7.03 6.89 1awoA11 ASN 96 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.66 1awoA11 GLY 97 H 0.20 -0.23 -0.18 -0.55 8.43 7.68 1awoA11 GLY 97 HA2 0.24 0.05 0.27 -0.51 4.01 4.06 1awoA11 GLY 97 HA3 0.15 0.25 0.86 -0.51 4.01 4.76 1awoA11 GLU 98 H 0.27 -0.07 0.19 -0.55 8.60 8.44 1awoA11 GLU 98 HA 0.20 0.32 1.05 -0.75 4.29 5.11 1awoA11 GLU 98 HB2 0.07 0.09 0.01 -0.04 2.09 2.21 1awoA11 GLU 98 HB3 0.07 -0.13 0.13 -0.04 1.99 2.02 1awoA11 GLU 98 HG2 -0.25 0.01 -0.03 -0.04 2.34 2.03 1awoA11 GLU 98 HG3 0.11 -0.01 -0.31 -0.04 2.34 2.08 1awoA11 TRP 99 H 0.40 -0.02 0.23 -0.55 7.97 8.04 1awoA11 TRP 99 HA 0.17 0.17 1.00 -0.75 4.62 5.21 1awoA11 TRP 99 HB2 -0.06 -0.05 0.02 -0.04 3.23 3.11 1awoA11 TRP 99 HB3 0.45 0.08 0.03 -0.04 3.23 3.75 1awoA11 TRP 99 HD1 0.04 0.16 -0.61 -0.04 7.22 6.77 1awoA11 TRP 99 HE1 -0.02 0.05 -0.01 -0.04 10.20 10.18 1awoA11 TRP 99 HE3 0.24 -0.05 -0.18 -0.04 7.59 7.56 1awoA11 TRP 99 HZ2 -0.09 0.03 0.00 -0.04 7.44 7.34 1awoA11 TRP 99 HZ3 0.21 0.06 -0.09 -0.04 7.13 7.26 1awoA11 TRP 99 HH2 -0.04 0.04 -0.01 -0.04 7.19 7.14 1awoA11 CYS 100 H 0.40 0.56 0.29 -0.55 8.50 9.20 1awoA11 CYS 100 HA 0.12 0.00 0.96 -0.75 4.58 4.91 1awoA11 CYS 100 HB2 -0.08 0.00 0.01 -0.04 2.97 2.86 1awoA11 CYS 100 HB3 -0.41 0.27 0.13 -0.04 2.97 2.92 1awoA11 GLU 101 H -0.42 0.21 -0.10 -0.55 8.60 7.74 1awoA11 GLU 101 HA -0.63 0.08 0.79 -0.75 4.29 3.77 1awoA11 GLU 101 HB2 -1.28 -0.04 -0.04 -0.04 2.09 0.68 1awoA11 GLU 101 HB3 -0.51 -0.06 0.02 -0.04 1.99 1.40 1awoA11 GLU 101 HG2 -0.47 0.06 -0.11 -0.04 2.34 1.79 1awoA11 GLU 101 HG3 -1.00 0.06 -0.09 -0.04 2.34 1.26 1awoA11 ALA 102 H -0.22 0.49 0.30 -0.55 8.40 8.42 1awoA11 ALA 102 HA -0.15 0.06 0.93 -0.75 4.34 4.42 1awoA11 ALA 102 HB3 -0.07 0.05 -0.25 -0.04 1.41 1.09 1awoA11 GLN 103 H -0.09 0.26 0.22 -0.55 8.47 8.32 1awoA11 GLN 103 HA -0.08 0.14 1.12 -0.75 4.36 4.78 1awoA11 GLN 103 HB2 -0.06 0.13 0.05 -0.04 2.15 2.23 1awoA11 GLN 103 HB3 -0.08 -0.05 0.03 -0.04 2.02 1.88 1awoA11 GLN 103 HG2 -0.10 -0.12 -0.00 -0.04 2.40 2.14 1awoA11 GLN 103 HG3 -0.07 0.05 0.00 -0.04 2.39 2.33 1awoA11 GLN 103 HE21 -0.05 0.05 -0.07 -0.04 6.97 6.86 1awoA11 GLN 103 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.55 1awoA11 THR 104 H -0.05 0.54 0.31 -0.55 8.28 8.54 1awoA11 THR 104 HA -0.03 0.22 0.87 -0.75 4.39 4.70 1awoA11 THR 104 HB -0.02 -0.07 0.09 -0.04 4.32 4.28 1awoA11 THR 104 HG23 -0.04 0.05 -0.35 -0.04 1.22 0.84 1awoA11 LYS 105 H -0.02 0.17 0.14 -0.55 8.42 8.16 1awoA11 LYS 105 HA -0.02 0.07 0.38 -0.75 4.32 4.00 1awoA11 LYS 105 HB2 -0.01 -0.06 0.17 -0.04 1.87 1.93 1awoA11 LYS 105 HB3 -0.01 0.05 0.05 -0.04 1.79 1.83 1awoA11 LYS 105 HG2 -0.01 0.02 0.07 -0.04 1.46 1.50 1awoA11 LYS 105 HG3 -0.01 0.02 0.13 -0.04 1.46 1.56 1awoA11 LYS 105 HD2 -0.01 0.00 0.06 -0.04 1.69 1.71 1awoA11 LYS 105 HD3 -0.01 0.02 0.07 -0.04 1.68 1.72 1awoA11 LYS 105 HE2 -0.01 -0.01 0.08 -0.04 2.99 3.01 1awoA11 LYS 105 HE3 -0.01 0.07 0.14 -0.04 2.99 3.14 1awoA11 ASN 106 H -0.01 0.07 -0.19 -0.55 8.53 7.85 1awoA11 ASN 106 HA -0.02 0.27 0.93 -0.75 4.76 5.19 1awoA11 ASN 106 HB2 -0.01 -0.01 0.18 -0.04 2.88 3.00 1awoA11 ASN 106 HB3 -0.01 0.02 0.15 -0.04 2.79 2.91 1awoA11 ASN 106 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 1awoA11 ASN 106 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.66 1awoA11 GLY 107 H -0.03 0.45 -0.28 -0.55 8.43 8.02 1awoA11 GLY 107 HA2 -0.03 0.08 0.54 -0.51 4.01 4.09 1awoA11 GLY 107 HA3 -0.03 0.06 0.28 -0.51 4.01 3.81 1awoA11 GLN 108 H -0.04 0.22 0.20 -0.55 8.47 8.30 1awoA11 GLN 108 HA -0.07 0.19 1.14 -0.75 4.36 4.86 1awoA11 GLN 108 HB2 -0.05 -0.02 0.06 -0.04 2.15 2.11 1awoA11 GLN 108 HB3 -0.08 0.03 0.06 -0.04 2.02 1.99 1awoA11 GLN 108 HG2 -0.07 0.02 -0.02 -0.04 2.40 2.29 1awoA11 GLN 108 HG3 -0.06 -0.02 -0.07 -0.04 2.39 2.20 1awoA11 GLN 108 HE21 -0.04 0.03 -0.06 -0.04 6.97 6.86 1awoA11 GLN 108 HE22 -0.03 0.03 -0.05 -0.04 7.69 7.60 1awoA11 GLY 109 H -0.12 0.56 0.30 -0.55 8.43 8.62 1awoA11 GLY 109 HA2 -0.02 -0.03 0.25 -0.51 4.01 3.70 1awoA11 GLY 109 HA3 -0.06 0.20 0.16 -0.51 4.01 3.80 1awoA11 TRP 110 H 0.24 0.08 -0.15 -0.55 7.97 7.59 1awoA11 TRP 110 HA 0.06 0.07 0.67 -0.75 4.62 4.68 1awoA11 TRP 110 HB2 0.13 0.14 -0.02 -0.04 3.23 3.45 1awoA11 TRP 110 HB3 0.42 -0.00 -0.04 -0.04 3.23 3.56 1awoA11 TRP 110 HD1 0.02 -0.02 -0.10 -0.04 7.22 7.08 1awoA11 TRP 110 HE1 -0.01 0.01 -0.07 -0.04 10.20 10.09 1awoA11 TRP 110 HE3 0.38 0.05 -0.21 -0.04 7.59 7.77 1awoA11 TRP 110 HZ2 -0.07 0.02 -0.07 -0.04 7.44 7.28 1awoA11 TRP 110 HZ3 0.22 -0.09 -0.83 -0.04 7.13 6.39 1awoA11 TRP 110 HH2 0.03 -0.05 -0.23 -0.04 7.19 6.90 1awoA11 VAL 111 H 0.51 0.36 0.19 -0.55 8.24 8.75 1awoA11 VAL 111 HA 0.15 0.12 0.57 -0.75 4.13 4.22 1awoA11 VAL 111 HB 0.01 0.05 -0.44 -0.04 2.12 1.70 1awoA11 VAL 111 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.70 1awoA11 VAL 111 HG23 0.13 0.03 -0.08 -0.04 0.95 0.98 1awoA11 PRO 112 HA -1.24 0.01 0.69 -0.51 4.44 3.39 1awoA11 PRO 112 HB2 -0.79 -0.09 0.06 -0.04 2.28 1.42 1awoA11 PRO 112 HB3 -2.64 0.07 0.13 -0.04 2.02 -0.46 1awoA11 PRO 112 HG2 -1.03 0.07 0.07 -0.04 2.03 1.09 1awoA11 PRO 112 HG3 -1.24 0.08 0.07 -0.04 2.03 0.90 1awoA11 PRO 112 HD2 -0.16 0.18 0.18 -0.04 3.68 3.84 1awoA11 PRO 112 HD3 -0.26 0.15 0.15 -0.04 3.65 3.65 1awoA11 SER 113 H -0.29 0.21 0.29 -0.55 8.46 8.12 1awoA11 SER 113 HA -0.04 0.14 0.52 -0.75 4.49 4.36 1awoA11 SER 113 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 1awoA11 SER 113 HB3 0.01 -0.02 0.14 -0.04 3.93 4.01 1awoA11 ASN 114 H -0.16 0.00 -0.10 -0.55 8.53 7.72 1awoA11 ASN 114 HA 0.02 0.17 0.43 -0.75 4.76 4.62 1awoA11 ASN 114 HB2 0.04 0.05 0.07 -0.04 2.88 3.00 1awoA11 ASN 114 HB3 0.01 0.02 0.11 -0.04 2.79 2.88 1awoA11 ASN 114 HD21 -0.07 0.06 0.10 -0.04 7.03 7.07 1awoA11 ASN 114 HD22 -0.35 -0.01 0.07 -0.04 7.74 7.40 1awoA11 TYR 115 H 0.08 0.13 -0.71 -0.55 8.29 7.24 1awoA11 TYR 115 HA 0.14 0.15 0.83 -0.75 4.56 4.92 1awoA11 TYR 115 HB2 -0.13 0.05 0.04 -0.04 3.06 2.98 1awoA11 TYR 115 HB3 0.05 0.08 -0.02 -0.04 2.98 3.05 1awoA11 TYR 115 HD2 -0.10 0.04 -0.27 -0.04 7.15 6.78 1awoA11 TYR 115 HE2 -0.21 0.01 0.01 -0.04 6.85 6.63 1awoA11 ILE 116 H 0.08 0.16 -0.19 -0.55 8.25 7.76 1awoA11 ILE 116 HA 0.07 -0.02 1.07 -0.75 4.18 4.54 1awoA11 ILE 116 HB 0.05 -0.04 -0.01 -0.04 1.89 1.84 1awoA11 ILE 116 HG12 0.09 -0.01 -0.17 -0.04 1.49 1.36 1awoA11 ILE 116 HG13 0.11 -0.01 -0.33 -0.04 1.21 0.94 1awoA11 ILE 116 HG23 0.11 0.03 -0.39 -0.04 0.93 0.63 1awoA11 ILE 116 HD13 0.04 -0.02 -0.28 -0.04 0.88 0.58 1awoA11 THR 117 H 0.02 0.65 0.31 -0.55 8.28 8.71 1awoA11 THR 117 HA -0.07 0.20 0.94 -0.75 4.39 4.70 1awoA11 THR 117 HB -0.02 -0.00 -0.01 -0.04 4.32 4.25 1awoA11 THR 117 HG23 -0.05 -0.00 0.02 -0.04 1.22 1.15 1awoA11 PRO 118 HA 0.29 -0.01 0.57 -0.51 4.44 4.78 1awoA11 PRO 118 HB2 0.00 -0.01 -0.07 -0.04 2.28 2.16 1awoA11 PRO 118 HB3 -0.71 0.02 -0.00 -0.04 2.02 1.28 1awoA11 PRO 118 HG2 -0.12 0.06 -0.01 -0.04 2.03 1.92 1awoA11 PRO 118 HG3 -0.34 0.03 0.03 -0.04 2.03 1.70 1awoA11 PRO 118 HD2 -0.09 0.12 0.20 -0.04 3.68 3.87 1awoA11 PRO 118 HD3 -0.22 0.18 0.22 -0.04 3.65 3.79 1awoA11 VAL 119 H 0.25 0.29 0.12 -0.55 8.24 8.35 1awoA11 VAL 119 HA 0.06 0.15 0.57 -0.75 4.13 4.16 1awoA11 VAL 119 HB 0.09 -0.10 0.22 -0.04 2.12 2.29 1awoA11 VAL 119 HG13 0.03 0.01 0.01 -0.04 0.97 0.99 1awoA11 VAL 119 HG23 0.08 -0.05 -0.06 -0.04 0.95 0.88 1awoA11 SER 120 H 0.05 0.09 0.04 -0.55 8.46 8.10 1awoA11 SER 120 HA 0.02 0.32 0.75 -0.75 4.49 4.83 1awoA11 SER 120 HB2 0.02 0.03 0.06 -0.04 3.95 4.01 1awoA11 SER 120 HB3 0.02 0.04 -0.04 -0.04 3.93 3.91