============================================================================= 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 8.095 0.314 2.067 -99.200 -91.000 TYR 7 0.840 15.162 12.845 2.637 -99.200 -91.000 PHE 9 1.000 24.024 5.476 2.762 -99.200 -91.000 TYR 30 0.840 10.378 -3.461 5.610 -99.200 -91.000 HIS 32 0.900 13.343 -12.312 12.352 -99.200 -91.000 TRP 36 1.040 19.714 0.210 8.966 -99.200 -91.000 TRP6 36 1.020 21.054 1.151 7.284 -99.200 -91.000 TRP 47 1.040 21.455 -4.881 5.198 -99.200 -91.000 TRP6 47 1.020 19.223 -5.161 5.873 -99.200 -91.000 TYR 52 0.840 20.049 8.974 4.485 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA19 SER 64 H -0.19 0.34 0.19 -0.55 8.46 8.26 1awoA19 SER 64 HA -0.12 -0.06 0.14 -0.75 4.49 3.70 1awoA19 SER 64 HB2 -0.08 -0.01 0.02 -0.04 3.95 3.84 1awoA19 SER 64 HB3 -0.12 -0.02 -0.09 -0.04 3.93 3.66 1awoA19 LEU 65 H -0.14 0.08 0.07 -0.55 8.37 7.83 1awoA19 LEU 65 HA -0.45 0.16 0.50 -0.75 4.35 3.81 1awoA19 LEU 65 HB2 -0.05 -0.02 0.09 -0.04 1.64 1.61 1awoA19 LEU 65 HB3 0.02 0.06 0.13 -0.04 1.64 1.80 1awoA19 LEU 65 HG 0.02 0.00 -0.01 -0.04 1.64 1.62 1awoA19 LEU 65 HD13 0.13 -0.02 0.02 -0.04 0.93 1.02 1awoA19 LEU 65 HD23 -0.05 -0.04 -0.04 -0.04 0.89 0.73 1awoA19 PHE 66 H 0.25 0.12 0.22 -0.55 8.34 8.38 1awoA19 PHE 66 HA 0.02 0.07 1.00 -0.75 4.62 4.96 1awoA19 PHE 66 HB2 0.05 -0.21 -0.00 -0.04 3.15 2.95 1awoA19 PHE 66 HB3 0.04 0.21 -0.24 -0.04 3.06 3.03 1awoA19 PHE 66 HD2 0.08 -0.01 0.03 -0.04 7.28 7.35 1awoA19 PHE 66 HE2 0.13 0.06 -0.01 -0.04 7.38 7.52 1awoA19 PHE 66 HZ 0.04 -0.01 -0.04 -0.04 7.32 7.26 1awoA19 VAL 67 H 0.13 0.81 0.33 -0.55 8.24 8.96 1awoA19 VAL 67 HA 0.07 0.25 1.09 -0.75 4.13 4.79 1awoA19 VAL 67 HB 0.01 0.10 0.00 -0.04 2.12 2.19 1awoA19 VAL 67 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 1awoA19 VAL 67 HG23 0.02 -0.03 -0.08 -0.04 0.95 0.82 1awoA19 ALA 68 H 0.04 0.25 0.32 -0.55 8.40 8.46 1awoA19 ALA 68 HA 0.05 -0.04 0.59 -0.75 4.34 4.18 1awoA19 ALA 68 HB3 0.04 -0.01 0.08 -0.04 1.41 1.49 1awoA19 LEU 69 H 0.00 0.34 0.35 -0.55 8.37 8.51 1awoA19 LEU 69 HA -0.19 0.16 0.95 -0.75 4.35 4.50 1awoA19 LEU 69 HB2 -0.21 0.04 0.04 -0.04 1.64 1.47 1awoA19 LEU 69 HB3 -1.28 -0.04 0.08 -0.04 1.64 0.35 1awoA19 LEU 69 HG -0.15 0.05 -0.09 -0.04 1.64 1.40 1awoA19 LEU 69 HD13 -0.21 -0.00 -0.06 -0.04 0.93 0.62 1awoA19 LEU 69 HD23 -0.28 -0.02 0.01 -0.04 0.89 0.56 1awoA19 TYR 70 H -0.03 0.34 0.26 -0.55 8.29 8.31 1awoA19 TYR 70 HA 0.01 0.09 0.77 -0.75 4.56 4.67 1awoA19 TYR 70 HB2 -0.16 0.06 0.07 -0.04 3.06 3.00 1awoA19 TYR 70 HB3 -0.11 -0.05 0.16 -0.04 2.98 2.94 1awoA19 TYR 70 HD2 -0.10 0.03 0.10 -0.04 7.15 7.14 1awoA19 TYR 70 HE2 -0.07 0.05 -0.02 -0.04 6.85 6.77 1awoA19 ASP 71 H 0.19 0.06 0.14 -0.55 8.40 8.24 1awoA19 ASP 71 HA 0.20 0.20 0.44 -0.75 4.63 4.72 1awoA19 ASP 71 HB2 0.14 0.17 0.12 -0.04 2.71 3.10 1awoA19 ASP 71 HB3 0.11 -0.10 -0.02 -0.04 2.70 2.64 1awoA19 PHE 72 H 0.27 0.45 0.23 -0.55 8.34 8.73 1awoA19 PHE 72 HA 0.17 0.18 0.83 -0.75 4.62 5.06 1awoA19 PHE 72 HB2 0.00 0.12 -0.20 -0.04 3.15 3.02 1awoA19 PHE 72 HB3 0.03 -0.13 0.10 -0.04 3.06 3.02 1awoA19 PHE 72 HD2 -0.37 -0.07 -0.33 -0.04 7.28 6.48 1awoA19 PHE 72 HE2 -0.06 -0.09 -0.19 -0.04 7.38 7.01 1awoA19 PHE 72 HZ 0.07 -0.03 -0.13 -0.04 7.32 7.19 1awoA19 VAL 73 H -0.48 0.25 0.06 -0.55 8.24 7.51 1awoA19 VAL 73 HA 0.14 0.11 1.01 -0.75 4.13 4.64 1awoA19 VAL 73 HB 0.02 0.01 -0.05 -0.04 2.12 2.06 1awoA19 VAL 73 HG13 -0.10 0.00 0.09 -0.04 0.97 0.92 1awoA19 VAL 73 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 1awoA19 ALA 74 H 0.30 0.06 0.01 -0.55 8.40 8.22 1awoA19 ALA 74 HA 0.29 0.14 0.39 -0.75 4.34 4.41 1awoA19 ALA 74 HB3 0.27 -0.02 -0.10 -0.04 1.41 1.52 1awoA19 SER 75 H 0.10 0.10 -0.12 -0.55 8.46 7.99 1awoA19 SER 75 HA 0.04 0.18 0.70 -0.75 4.49 4.66 1awoA19 SER 75 HB2 0.02 0.03 0.12 -0.04 3.95 4.08 1awoA19 SER 75 HB3 0.02 0.09 -0.16 -0.04 3.93 3.84 1awoA19 GLY 76 H 0.05 0.09 -0.08 -0.55 8.43 7.95 1awoA19 GLY 76 HA2 0.03 0.02 0.38 -0.51 4.01 3.94 1awoA19 GLY 76 HA3 0.02 0.09 0.37 -0.51 4.01 3.99 1awoA19 ASP 77 H 0.03 0.32 0.16 -0.55 8.40 8.37 1awoA19 ASP 77 HA 0.01 0.18 0.47 -0.75 4.63 4.53 1awoA19 ASP 77 HB2 0.03 -0.23 -0.08 -0.04 2.71 2.39 1awoA19 ASP 77 HB3 -0.00 -0.01 0.17 -0.04 2.70 2.82 1awoA19 ASN 78 H -0.00 0.17 0.15 -0.55 8.53 8.30 1awoA19 ASN 78 HA 0.02 0.13 0.42 -0.75 4.76 4.57 1awoA19 ASN 78 HB2 0.00 -0.03 0.00 -0.04 2.88 2.81 1awoA19 ASN 78 HB3 0.04 0.03 0.13 -0.04 2.79 2.95 1awoA19 ASN 78 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.97 1awoA19 ASN 78 HD22 -0.02 0.04 0.04 -0.04 7.74 7.75 1awoA19 THR 79 H 0.01 -0.13 -0.60 -0.55 8.28 7.02 1awoA19 THR 79 HA 0.04 0.04 0.43 -0.75 4.39 4.14 1awoA19 THR 79 HB 0.05 -0.07 -0.05 -0.04 4.32 4.21 1awoA19 THR 79 HG23 0.05 -0.00 -0.30 -0.04 1.22 0.93 1awoA19 LEU 80 H -0.10 0.29 0.09 -0.55 8.37 8.11 1awoA19 LEU 80 HA -0.01 0.10 0.83 -0.75 4.35 4.52 1awoA19 LEU 80 HB2 -0.02 0.02 -0.22 -0.04 1.64 1.39 1awoA19 LEU 80 HB3 -0.05 0.06 -0.02 -0.04 1.64 1.60 1awoA19 LEU 80 HG -0.01 0.02 -0.05 -0.04 1.64 1.56 1awoA19 LEU 80 HD13 -0.03 0.02 -0.46 -0.04 0.93 0.43 1awoA19 LEU 80 HD23 -0.01 -0.05 -0.19 -0.04 0.89 0.60 1awoA19 SER 81 H 0.05 0.07 0.03 -0.55 8.46 8.07 1awoA19 SER 81 HA 0.06 0.06 0.36 -0.75 4.49 4.22 1awoA19 SER 81 HB2 0.39 -0.00 0.00 -0.04 3.95 4.30 1awoA19 SER 81 HB3 0.17 -0.11 0.11 -0.04 3.93 4.07 1awoA19 ILE 82 H 0.21 0.44 0.35 -0.55 8.25 8.70 1awoA19 ILE 82 HA 0.06 0.08 0.61 -0.75 4.18 4.17 1awoA19 ILE 82 HB 0.10 0.06 -0.08 -0.04 1.89 1.94 1awoA19 ILE 82 HG12 -0.03 0.28 -0.68 -0.04 1.49 1.03 1awoA19 ILE 82 HG13 0.06 -0.19 -0.30 -0.04 1.21 0.74 1awoA19 ILE 82 HG23 0.03 0.01 0.04 -0.04 0.93 0.97 1awoA19 ILE 82 HD13 0.02 0.01 -0.15 -0.04 0.88 0.71 1awoA19 THR 83 H 0.06 0.15 0.16 -0.55 8.28 8.10 1awoA19 THR 83 HA 0.08 0.13 0.94 -0.75 4.39 4.78 1awoA19 THR 83 HB 0.04 0.10 0.02 -0.04 4.32 4.44 1awoA19 THR 83 HG23 0.04 -0.02 0.05 -0.04 1.22 1.24 1awoA19 LYS 84 H 0.06 0.07 0.12 -0.55 8.42 8.12 1awoA19 LYS 84 HA 0.05 0.17 0.30 -0.75 4.32 4.08 1awoA19 LYS 84 HB2 0.03 0.06 0.15 -0.04 1.87 2.07 1awoA19 LYS 84 HB3 0.05 -0.05 0.13 -0.04 1.79 1.88 1awoA19 LYS 84 HG2 0.03 -0.01 0.01 -0.04 1.46 1.44 1awoA19 LYS 84 HG3 0.03 -0.00 -0.25 -0.04 1.46 1.19 1awoA19 LYS 84 HD2 0.01 0.02 -0.10 -0.04 1.69 1.58 1awoA19 LYS 84 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1awoA19 LYS 84 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 1awoA19 LYS 84 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 1awoA19 GLY 85 H 0.01 0.20 0.12 -0.55 8.43 8.22 1awoA19 GLY 85 HA2 -0.00 0.08 0.32 -0.51 4.01 3.90 1awoA19 GLY 85 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1awoA19 GLU 86 H 0.02 0.09 -0.51 -0.55 8.60 7.66 1awoA19 GLU 86 HA 0.02 0.17 0.96 -0.75 4.29 4.69 1awoA19 GLU 86 HB2 0.03 0.22 -0.18 -0.04 2.09 2.12 1awoA19 GLU 86 HB3 0.03 -0.04 -0.06 -0.04 1.99 1.88 1awoA19 GLU 86 HG2 0.03 -0.16 0.03 -0.04 2.34 2.19 1awoA19 GLU 86 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 1awoA19 LYS 87 H 0.02 0.15 0.09 -0.55 8.42 8.12 1awoA19 LYS 87 HA 0.02 0.13 0.61 -0.75 4.32 4.32 1awoA19 LYS 87 HB2 0.01 -0.01 0.17 -0.04 1.87 2.00 1awoA19 LYS 87 HB3 0.01 0.00 0.16 -0.04 1.79 1.93 1awoA19 LYS 87 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 1awoA19 LYS 87 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 1awoA19 LYS 87 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.56 1awoA19 LYS 87 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1awoA19 LYS 87 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.90 1awoA19 LYS 87 HE3 0.01 0.06 -0.18 -0.04 2.99 2.83 1awoA19 LEU 88 H 0.03 0.38 0.24 -0.55 8.37 8.46 1awoA19 LEU 88 HA 0.03 0.21 0.98 -0.75 4.35 4.82 1awoA19 LEU 88 HB2 0.03 0.01 -0.09 -0.04 1.64 1.55 1awoA19 LEU 88 HB3 0.04 0.02 0.03 -0.04 1.64 1.69 1awoA19 LEU 88 HG 0.02 0.04 -0.10 -0.04 1.64 1.56 1awoA19 LEU 88 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.78 1awoA19 LEU 88 HD23 0.04 -0.05 -0.43 -0.04 0.89 0.41 1awoA19 ARG 89 H 0.04 0.24 0.18 -0.55 8.46 8.37 1awoA19 ARG 89 HA 0.12 0.33 0.92 -0.75 4.34 4.96 1awoA19 ARG 89 HB2 0.08 -0.06 -0.03 -0.04 1.90 1.84 1awoA19 ARG 89 HB3 0.12 0.05 0.11 -0.04 1.80 2.04 1awoA19 ARG 89 HG2 0.05 0.17 -0.27 -0.04 1.67 1.58 1awoA19 ARG 89 HG3 0.04 -0.11 -0.39 -0.04 1.67 1.17 1awoA19 ARG 89 HD2 0.02 -0.01 -0.11 -0.04 3.22 3.09 1awoA19 ARG 89 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 1awoA19 VAL 90 H 0.26 0.16 0.07 -0.55 8.24 8.18 1awoA19 VAL 90 HA 0.04 0.08 0.64 -0.75 4.13 4.14 1awoA19 VAL 90 HB -0.37 -0.04 0.12 -0.04 2.12 1.79 1awoA19 VAL 90 HG13 -0.14 0.01 -0.13 -0.04 0.97 0.68 1awoA19 VAL 90 HG23 -0.15 0.00 -0.18 -0.04 0.95 0.58 1awoA19 LEU 91 H 0.07 0.22 0.41 -0.55 8.37 8.51 1awoA19 LEU 91 HA 0.16 0.18 0.90 -0.75 4.35 4.84 1awoA19 LEU 91 HB2 0.05 0.02 0.08 -0.04 1.64 1.75 1awoA19 LEU 91 HB3 0.04 -0.01 0.04 -0.04 1.64 1.67 1awoA19 LEU 91 HG 0.08 -0.00 -0.14 -0.04 1.64 1.54 1awoA19 LEU 91 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 1awoA19 LEU 91 HD23 0.05 -0.00 0.06 -0.04 0.89 0.96 1awoA19 GLY 92 H 0.07 0.44 0.29 -0.55 8.43 8.68 1awoA19 GLY 92 HA2 0.09 0.21 0.94 -0.51 4.01 4.75 1awoA19 GLY 92 HA3 -0.03 -0.04 0.33 -0.51 4.01 3.76 1awoA19 TYR 93 H 0.18 0.34 0.24 -0.55 8.29 8.50 1awoA19 TYR 93 HA 0.15 0.01 0.95 -0.75 4.56 4.92 1awoA19 TYR 93 HB2 0.07 0.00 -0.04 -0.04 3.06 3.06 1awoA19 TYR 93 HB3 0.09 0.13 -0.02 -0.04 2.98 3.14 1awoA19 TYR 93 HD2 0.04 -0.01 -0.35 -0.04 7.15 6.79 1awoA19 TYR 93 HE2 -0.20 0.01 -0.09 -0.04 6.85 6.53 1awoA19 ASN 94 H 0.29 0.35 0.29 -0.55 8.53 8.91 1awoA19 ASN 94 HA 0.53 0.13 0.41 -0.75 4.76 5.08 1awoA19 ASN 94 HB2 0.21 -0.01 0.18 -0.04 2.88 3.22 1awoA19 ASN 94 HB3 0.35 0.10 0.15 -0.04 2.79 3.34 1awoA19 ASN 94 HD21 0.12 1.15 0.39 -0.04 7.03 8.64 1awoA19 ASN 94 HD22 0.08 -0.15 0.19 -0.04 7.74 7.82 1awoA19 HIS 95 H 0.25 0.12 0.06 -0.55 8.41 8.29 1awoA19 HIS 95 HA 0.12 0.28 0.93 -0.75 4.63 5.21 1awoA19 HIS 95 HB2 0.10 0.03 -0.01 -0.04 3.26 3.34 1awoA19 HIS 95 HB3 0.08 -0.02 0.21 -0.04 3.20 3.42 1awoA19 HIS 95 HD2 0.06 0.04 0.01 -0.04 6.97 7.04 1awoA19 HIS 95 HE1 0.03 0.00 0.00 -0.04 7.75 7.74 1awoA19 ASN 96 H 0.06 0.18 -0.31 -0.55 8.53 7.92 1awoA19 ASN 96 HA -0.03 0.13 0.35 -0.75 4.76 4.45 1awoA19 ASN 96 HB2 0.05 0.29 0.25 -0.04 2.88 3.42 1awoA19 ASN 96 HB3 0.05 -0.28 -0.14 -0.04 2.79 2.38 1awoA19 ASN 96 HD21 0.03 -0.28 -0.28 -0.04 7.03 6.47 1awoA19 ASN 96 HD22 0.02 0.09 -0.28 -0.04 7.74 7.53 1awoA19 GLY 97 H 0.07 -0.14 0.09 -0.55 8.43 7.90 1awoA19 GLY 97 HA2 0.10 0.04 0.24 -0.51 4.01 3.87 1awoA19 GLY 97 HA3 0.07 0.29 0.87 -0.51 4.01 4.73 1awoA19 GLU 98 H 0.05 -0.16 0.20 -0.55 8.60 8.15 1awoA19 GLU 98 HA 0.06 0.32 1.00 -0.75 4.29 4.91 1awoA19 GLU 98 HB2 0.02 -0.10 0.10 -0.04 2.09 2.07 1awoA19 GLU 98 HB3 0.15 0.03 -0.03 -0.04 1.99 2.10 1awoA19 GLU 98 HG2 0.07 0.07 0.04 -0.04 2.34 2.48 1awoA19 GLU 98 HG3 0.03 0.01 -0.14 -0.04 2.34 2.21 1awoA19 TRP 99 H 0.08 0.00 0.25 -0.55 7.97 7.75 1awoA19 TRP 99 HA -0.12 0.19 0.86 -0.75 4.62 4.80 1awoA19 TRP 99 HB2 -0.84 -0.05 -0.03 -0.04 3.23 2.27 1awoA19 TRP 99 HB3 -0.24 0.03 -0.02 -0.04 3.23 2.96 1awoA19 TRP 99 HD1 -0.20 -0.11 -0.57 -0.04 7.22 6.30 1awoA19 TRP 99 HE1 -0.11 0.04 -0.04 -0.04 10.20 10.05 1awoA19 TRP 99 HE3 0.11 -0.09 -0.21 -0.04 7.59 7.36 1awoA19 TRP 99 HZ2 -0.04 0.04 -0.03 -0.04 7.44 7.38 1awoA19 TRP 99 HZ3 -0.12 0.06 -0.28 -0.04 7.13 6.75 1awoA19 TRP 99 HH2 0.01 0.02 -0.07 -0.04 7.19 7.11 1awoA19 CYS 100 H 0.25 0.54 0.25 -0.55 8.50 8.99 1awoA19 CYS 100 HA 0.15 -0.06 0.94 -0.75 4.58 4.86 1awoA19 CYS 100 HB2 -0.34 0.02 0.00 -0.04 2.97 2.62 1awoA19 CYS 100 HB3 -0.57 0.41 0.21 -0.04 2.97 2.97 1awoA19 GLU 101 H -0.11 0.09 -0.39 -0.55 8.60 7.64 1awoA19 GLU 101 HA -0.33 0.13 0.74 -0.75 4.29 4.07 1awoA19 GLU 101 HB2 -0.76 -0.07 -0.07 -0.04 2.09 1.15 1awoA19 GLU 101 HB3 -0.27 -0.06 -0.01 -0.04 1.99 1.61 1awoA19 GLU 101 HG2 -0.34 0.15 -0.02 -0.04 2.34 2.09 1awoA19 GLU 101 HG3 -0.85 0.00 -0.12 -0.04 2.34 1.33 1awoA19 ALA 102 H -0.12 0.52 0.29 -0.55 8.40 8.54 1awoA19 ALA 102 HA -0.03 0.04 0.94 -0.75 4.34 4.53 1awoA19 ALA 102 HB3 -0.02 0.02 -0.16 -0.04 1.41 1.21 1awoA19 GLN 103 H -0.01 0.22 0.24 -0.55 8.47 8.38 1awoA19 GLN 103 HA -0.04 0.15 1.11 -0.75 4.36 4.83 1awoA19 GLN 103 HB2 -0.00 -0.03 0.16 -0.04 2.15 2.24 1awoA19 GLN 103 HB3 -0.01 0.15 0.07 -0.04 2.02 2.18 1awoA19 GLN 103 HG2 -0.04 -0.06 -0.16 -0.04 2.40 2.10 1awoA19 GLN 103 HG3 -0.02 -0.01 -0.00 -0.04 2.39 2.32 1awoA19 GLN 103 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1awoA19 GLN 103 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.60 1awoA19 THR 104 H -0.02 0.92 0.45 -0.55 8.28 9.08 1awoA19 THR 104 HA 0.00 0.18 0.90 -0.75 4.39 4.72 1awoA19 THR 104 HB -0.01 -0.05 -0.31 -0.04 4.32 3.91 1awoA19 THR 104 HG23 0.01 -0.07 -0.08 -0.04 1.22 1.03 1awoA19 LYS 105 H 0.01 0.12 0.12 -0.55 8.42 8.11 1awoA19 LYS 105 HA 0.01 0.10 0.38 -0.75 4.32 4.05 1awoA19 LYS 105 HB2 0.01 -0.07 0.15 -0.04 1.87 1.92 1awoA19 LYS 105 HB3 0.01 0.06 0.01 -0.04 1.79 1.83 1awoA19 LYS 105 HG2 0.01 0.05 0.10 -0.04 1.46 1.58 1awoA19 LYS 105 HG3 0.02 -0.03 0.09 -0.04 1.46 1.49 1awoA19 LYS 105 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 1awoA19 LYS 105 HD3 0.01 0.02 0.04 -0.04 1.68 1.72 1awoA19 LYS 105 HE2 0.02 -0.03 0.03 -0.04 2.99 2.97 1awoA19 LYS 105 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1awoA19 ASN 106 H 0.01 0.02 -0.27 -0.55 8.53 7.73 1awoA19 ASN 106 HA -0.00 0.28 0.88 -0.75 4.76 5.16 1awoA19 ASN 106 HB2 0.00 -0.03 0.15 -0.04 2.88 2.96 1awoA19 ASN 106 HB3 0.00 0.02 0.15 -0.04 2.79 2.93 1awoA19 ASN 106 HD21 0.00 0.04 0.00 -0.04 7.03 7.03 1awoA19 ASN 106 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 1awoA19 GLY 107 H -0.01 0.54 -0.12 -0.55 8.43 8.30 1awoA19 GLY 107 HA2 -0.01 0.12 0.42 -0.51 4.01 4.03 1awoA19 GLY 107 HA3 -0.01 0.04 0.31 -0.51 4.01 3.84 1awoA19 GLN 108 H -0.03 0.30 0.18 -0.55 8.47 8.38 1awoA19 GLN 108 HA -0.05 0.09 0.80 -0.75 4.36 4.45 1awoA19 GLN 108 HB2 -0.04 -0.01 -0.21 -0.04 2.15 1.85 1awoA19 GLN 108 HB3 -0.07 -0.01 0.03 -0.04 2.02 1.93 1awoA19 GLN 108 HG2 -0.11 0.27 0.23 -0.04 2.40 2.76 1awoA19 GLN 108 HG3 -0.06 -0.07 0.08 -0.04 2.39 2.30 1awoA19 GLN 108 HE21 -0.12 0.01 -0.19 -0.04 6.97 6.64 1awoA19 GLN 108 HE22 -0.12 -0.04 -0.10 -0.04 7.69 7.39 1awoA19 GLY 109 H -0.09 0.46 0.22 -0.55 8.43 8.48 1awoA19 GLY 109 HA2 -0.13 0.10 0.50 -0.51 4.01 3.97 1awoA19 GLY 109 HA3 -0.04 0.05 0.35 -0.51 4.01 3.87 1awoA19 TRP 110 H 0.16 0.14 0.17 -0.55 7.97 7.89 1awoA19 TRP 110 HA 0.06 0.11 0.61 -0.75 4.62 4.65 1awoA19 TRP 110 HB2 -0.08 -0.01 0.06 -0.04 3.23 3.16 1awoA19 TRP 110 HB3 0.22 -0.02 -0.04 -0.04 3.23 3.36 1awoA19 TRP 110 HD1 -0.11 0.05 -0.06 -0.04 7.22 7.06 1awoA19 TRP 110 HE1 -0.06 0.03 -0.07 -0.04 10.20 10.06 1awoA19 TRP 110 HE3 0.26 0.08 -0.25 -0.04 7.59 7.64 1awoA19 TRP 110 HZ2 0.00 0.04 -0.08 -0.04 7.44 7.36 1awoA19 TRP 110 HZ3 0.05 -0.04 -0.96 -0.04 7.13 6.14 1awoA19 TRP 110 HH2 0.05 -0.06 -0.15 -0.04 7.19 6.99 1awoA19 VAL 111 H 0.74 0.31 0.17 -0.55 8.24 8.91 1awoA19 VAL 111 HA -0.00 0.11 0.56 -0.75 4.13 4.04 1awoA19 VAL 111 HB -0.00 0.07 -0.42 -0.04 2.12 1.73 1awoA19 VAL 111 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.71 1awoA19 VAL 111 HG23 -0.09 0.03 -0.11 -0.04 0.95 0.74 1awoA19 PRO 112 HA -1.32 0.07 0.68 -0.51 4.44 3.36 1awoA19 PRO 112 HB2 -0.58 -0.10 0.06 -0.04 2.28 1.63 1awoA19 PRO 112 HB3 -1.98 0.10 0.12 -0.04 2.02 0.21 1awoA19 PRO 112 HG2 -0.52 0.05 0.06 -0.04 2.03 1.58 1awoA19 PRO 112 HG3 -0.52 0.07 0.04 -0.04 2.03 1.58 1awoA19 PRO 112 HD2 -0.35 0.17 0.15 -0.04 3.68 3.61 1awoA19 PRO 112 HD3 -0.30 0.13 0.09 -0.04 3.65 3.52 1awoA19 SER 113 H -0.46 0.22 0.22 -0.55 8.46 7.90 1awoA19 SER 113 HA -0.16 0.12 0.42 -0.75 4.49 4.12 1awoA19 SER 113 HB2 -0.27 -0.02 0.03 -0.04 3.95 3.65 1awoA19 SER 113 HB3 -0.18 0.03 0.03 -0.04 3.93 3.77 1awoA19 ASN 114 H -0.20 -0.05 -0.36 -0.55 8.53 7.38 1awoA19 ASN 114 HA -0.01 0.17 0.44 -0.75 4.76 4.60 1awoA19 ASN 114 HB2 -0.06 -0.09 0.08 -0.04 2.88 2.76 1awoA19 ASN 114 HB3 0.17 0.04 -0.10 -0.04 2.79 2.85 1awoA19 ASN 114 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.96 1awoA19 ASN 114 HD22 -0.01 0.02 0.02 -0.04 7.74 7.72 1awoA19 TYR 115 H 0.19 0.19 -0.35 -0.55 8.29 7.77 1awoA19 TYR 115 HA 0.20 0.15 0.73 -0.75 4.56 4.88 1awoA19 TYR 115 HB2 0.03 0.09 0.01 -0.04 3.06 3.15 1awoA19 TYR 115 HB3 0.16 0.07 -0.05 -0.04 2.98 3.12 1awoA19 TYR 115 HD2 0.06 -0.01 -0.27 -0.04 7.15 6.89 1awoA19 TYR 115 HE2 -0.07 0.00 0.02 -0.04 6.85 6.77 1awoA19 ILE 116 H 0.09 0.12 -0.45 -0.55 8.25 7.46 1awoA19 ILE 116 HA 0.09 0.03 1.00 -0.75 4.18 4.54 1awoA19 ILE 116 HB -0.03 -0.05 -0.08 -0.04 1.89 1.69 1awoA19 ILE 116 HG12 0.07 0.02 -0.21 -0.04 1.49 1.32 1awoA19 ILE 116 HG13 0.08 -0.10 -0.47 -0.04 1.21 0.68 1awoA19 ILE 116 HG23 0.06 0.04 -0.27 -0.04 0.93 0.72 1awoA19 ILE 116 HD13 -0.05 -0.00 -0.31 -0.04 0.88 0.48 1awoA19 THR 117 H 0.08 0.64 0.28 -0.55 8.28 8.73 1awoA19 THR 117 HA 0.11 0.16 0.80 -0.75 4.39 4.71 1awoA19 THR 117 HB 0.06 0.02 -0.03 -0.04 4.32 4.33 1awoA19 THR 117 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 1awoA19 PRO 118 HA 0.26 0.05 0.59 -0.51 4.44 4.83 1awoA19 PRO 118 HB2 0.02 -0.15 0.11 -0.04 2.28 2.21 1awoA19 PRO 118 HB3 0.26 0.04 0.10 -0.04 2.02 2.38 1awoA19 PRO 118 HG2 0.09 0.16 0.04 -0.04 2.03 2.28 1awoA19 PRO 118 HG3 0.18 0.03 0.07 -0.04 2.03 2.27 1awoA19 PRO 118 HD2 0.10 0.13 0.21 -0.04 3.68 4.07 1awoA19 PRO 118 HD3 0.16 0.16 0.23 -0.04 3.65 4.15 1awoA19 VAL 119 H -0.15 0.33 0.16 -0.55 8.24 8.03 1awoA19 VAL 119 HA -0.02 0.19 0.82 -0.75 4.13 4.37 1awoA19 VAL 119 HB -0.11 0.07 0.01 -0.04 2.12 2.05 1awoA19 VAL 119 HG13 -0.04 -0.03 0.06 -0.04 0.97 0.92 1awoA19 VAL 119 HG23 -0.03 -0.10 -0.30 -0.04 0.95 0.48 1awoA19 SER 120 H -0.04 0.06 -0.20 -0.55 8.46 7.74 1awoA19 SER 120 HA -0.03 0.28 0.72 -0.75 4.49 4.70 1awoA19 SER 120 HB2 -0.03 -0.00 0.06 -0.04 3.95 3.94 1awoA19 SER 120 HB3 -0.02 0.03 0.05 -0.04 3.93 3.94