============================================================================= 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 4.249 3.064 1.175 -99.200 -91.000 TYR 7 0.840 11.370 15.634 1.752 -99.200 -91.000 PHE 9 1.000 15.249 10.006 10.959 -99.200 -91.000 TYR 30 0.840 3.302 -1.797 5.836 -99.200 -91.000 HIS 32 0.900 -1.860 -3.510 11.768 -99.200 -91.000 TRP 36 1.040 6.570 7.983 12.862 -99.200 -91.000 TRP6 36 1.020 8.868 8.442 13.019 -99.200 -91.000 TRP 47 1.040 10.578 2.085 14.471 -99.200 -91.000 TRP6 47 1.020 8.334 1.890 13.807 -99.200 -91.000 TYR 52 0.840 11.540 13.321 7.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA18 SER 64 H 0.05 0.35 0.15 -0.55 8.46 8.47 1awoA18 SER 64 HA -0.17 -0.02 0.13 -0.75 4.49 3.67 1awoA18 SER 64 HB2 -0.15 0.01 0.03 -0.04 3.95 3.80 1awoA18 SER 64 HB3 -0.50 -0.02 -0.09 -0.04 3.93 3.27 1awoA18 LEU 65 H -0.33 0.13 0.08 -0.55 8.37 7.70 1awoA18 LEU 65 HA -0.26 0.23 0.86 -0.75 4.35 4.43 1awoA18 LEU 65 HB2 -0.12 -0.03 0.06 -0.04 1.64 1.51 1awoA18 LEU 65 HB3 -0.13 -0.03 0.13 -0.04 1.64 1.56 1awoA18 LEU 65 HG -0.06 -0.02 -0.04 -0.04 1.64 1.49 1awoA18 LEU 65 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.74 1awoA18 LEU 65 HD23 -0.04 0.02 -0.02 -0.04 0.89 0.81 1awoA18 PHE 66 H 0.05 0.22 0.19 -0.55 8.34 8.25 1awoA18 PHE 66 HA -0.01 0.06 0.99 -0.75 4.62 4.91 1awoA18 PHE 66 HB2 -0.01 -0.09 -0.13 -0.04 3.15 2.88 1awoA18 PHE 66 HB3 -0.00 0.18 -0.42 -0.04 3.06 2.78 1awoA18 PHE 66 HD2 0.01 -0.02 -0.12 -0.04 7.28 7.11 1awoA18 PHE 66 HE2 0.16 -0.01 -0.06 -0.04 7.38 7.44 1awoA18 PHE 66 HZ 0.10 -0.02 -0.06 -0.04 7.32 7.29 1awoA18 VAL 67 H 0.11 0.65 0.30 -0.55 8.24 8.74 1awoA18 VAL 67 HA 0.04 0.22 1.07 -0.75 4.13 4.70 1awoA18 VAL 67 HB 0.01 0.11 0.04 -0.04 2.12 2.25 1awoA18 VAL 67 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 1awoA18 VAL 67 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 1awoA18 ALA 68 H 0.02 0.37 0.34 -0.55 8.40 8.59 1awoA18 ALA 68 HA 0.04 -0.02 0.53 -0.75 4.34 4.14 1awoA18 ALA 68 HB3 0.03 -0.00 0.05 -0.04 1.41 1.45 1awoA18 LEU 69 H 0.03 0.32 0.33 -0.55 8.37 8.50 1awoA18 LEU 69 HA -0.06 0.12 1.00 -0.75 4.35 4.65 1awoA18 LEU 69 HB2 -0.12 0.02 0.02 -0.04 1.64 1.52 1awoA18 LEU 69 HB3 -0.14 0.06 0.15 -0.04 1.64 1.67 1awoA18 LEU 69 HG -0.80 0.01 -0.10 -0.04 1.64 0.72 1awoA18 LEU 69 HD13 -0.24 -0.01 -0.03 -0.04 0.93 0.61 1awoA18 LEU 69 HD23 -0.57 0.00 -0.06 -0.04 0.89 0.22 1awoA18 TYR 70 H -0.02 0.29 0.23 -0.55 8.29 8.25 1awoA18 TYR 70 HA 0.04 0.00 0.52 -0.75 4.56 4.37 1awoA18 TYR 70 HB2 0.04 0.05 0.23 -0.04 3.06 3.35 1awoA18 TYR 70 HB3 0.06 0.08 0.13 -0.04 2.98 3.20 1awoA18 TYR 70 HD2 -0.13 0.04 0.12 -0.04 7.15 7.14 1awoA18 TYR 70 HE2 -0.09 0.02 0.02 -0.04 6.85 6.76 1awoA18 ASP 71 H 0.25 0.05 0.18 -0.55 8.40 8.34 1awoA18 ASP 71 HA 0.18 0.15 0.45 -0.75 4.63 4.66 1awoA18 ASP 71 HB2 0.12 0.03 0.02 -0.04 2.71 2.84 1awoA18 ASP 71 HB3 0.12 0.14 0.27 -0.04 2.70 3.18 1awoA18 PHE 72 H 0.22 0.44 0.22 -0.55 8.34 8.68 1awoA18 PHE 72 HA -0.00 0.19 0.93 -0.75 4.62 4.98 1awoA18 PHE 72 HB2 -0.03 0.01 -0.06 -0.04 3.15 3.04 1awoA18 PHE 72 HB3 0.00 -0.22 0.18 -0.04 3.06 2.98 1awoA18 PHE 72 HD2 -0.18 -0.05 -0.15 -0.04 7.28 6.87 1awoA18 PHE 72 HE2 -0.09 -0.03 -0.00 -0.04 7.38 7.21 1awoA18 PHE 72 HZ 0.15 -0.06 -0.01 -0.04 7.32 7.36 1awoA18 VAL 73 H -0.67 0.22 0.16 -0.55 8.24 7.41 1awoA18 VAL 73 HA 0.10 0.17 0.96 -0.75 4.13 4.61 1awoA18 VAL 73 HB -0.05 0.00 -0.11 -0.04 2.12 1.92 1awoA18 VAL 73 HG13 -0.18 -0.00 -0.01 -0.04 0.97 0.73 1awoA18 VAL 73 HG23 0.01 0.03 0.04 -0.04 0.95 1.00 1awoA18 ALA 74 H 0.10 0.11 0.13 -0.55 8.40 8.20 1awoA18 ALA 74 HA 0.17 -0.01 0.34 -0.75 4.34 4.08 1awoA18 ALA 74 HB3 0.07 0.02 0.08 -0.04 1.41 1.53 1awoA18 SER 75 H 0.13 0.14 0.20 -0.55 8.46 8.38 1awoA18 SER 75 HA 0.07 0.25 0.87 -0.75 4.49 4.93 1awoA18 SER 75 HB2 0.16 -0.02 -0.05 -0.04 3.95 4.00 1awoA18 SER 75 HB3 0.09 -0.09 0.05 -0.04 3.93 3.94 1awoA18 GLY 76 H 0.03 0.17 0.03 -0.55 8.43 8.12 1awoA18 GLY 76 HA2 0.02 0.20 0.79 -0.51 4.01 4.51 1awoA18 GLY 76 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1awoA18 ASP 77 H 0.03 0.38 -0.29 -0.55 8.40 7.98 1awoA18 ASP 77 HA -0.00 0.10 0.29 -0.75 4.63 4.25 1awoA18 ASP 77 HB2 -0.03 0.14 -0.43 -0.04 2.71 2.35 1awoA18 ASP 77 HB3 -0.05 0.02 -0.20 -0.04 2.70 2.43 1awoA18 ASN 78 H -0.02 0.16 0.08 -0.55 8.53 8.20 1awoA18 ASN 78 HA 0.07 0.08 0.40 -0.75 4.76 4.56 1awoA18 ASN 78 HB2 -0.05 -0.01 0.20 -0.04 2.88 2.98 1awoA18 ASN 78 HB3 0.27 0.00 0.06 -0.04 2.79 3.09 1awoA18 ASN 78 HD21 0.13 0.02 0.01 -0.04 7.03 7.14 1awoA18 ASN 78 HD22 0.07 0.03 0.01 -0.04 7.74 7.80 1awoA18 THR 79 H 0.06 0.34 0.50 -0.55 8.28 8.63 1awoA18 THR 79 HA 0.09 0.11 0.84 -0.75 4.39 4.67 1awoA18 THR 79 HB 0.11 0.08 -0.12 -0.04 4.32 4.35 1awoA18 THR 79 HG23 0.07 -0.02 -0.17 -0.04 1.22 1.05 1awoA18 LEU 80 H -0.63 0.28 0.11 -0.55 8.37 7.57 1awoA18 LEU 80 HA -0.12 0.18 0.89 -0.75 4.35 4.54 1awoA18 LEU 80 HB2 -0.12 -0.19 -0.24 -0.04 1.64 1.04 1awoA18 LEU 80 HB3 -0.27 0.08 -0.08 -0.04 1.64 1.33 1awoA18 LEU 80 HG -0.07 0.29 -0.50 -0.04 1.64 1.32 1awoA18 LEU 80 HD13 -0.09 -0.01 -0.64 -0.04 0.93 0.15 1awoA18 LEU 80 HD23 -0.08 -0.01 -0.43 -0.04 0.89 0.34 1awoA18 SER 81 H -0.05 0.20 0.02 -0.55 8.46 8.08 1awoA18 SER 81 HA 0.14 0.13 0.66 -0.75 4.49 4.66 1awoA18 SER 81 HB2 0.05 0.01 0.11 -0.04 3.95 4.08 1awoA18 SER 81 HB3 0.11 0.08 -0.08 -0.04 3.93 4.00 1awoA18 ILE 82 H 0.12 0.17 0.11 -0.55 8.25 8.10 1awoA18 ILE 82 HA 0.04 0.18 0.80 -0.75 4.18 4.44 1awoA18 ILE 82 HB 0.04 0.14 -0.02 -0.04 1.89 2.01 1awoA18 ILE 82 HG12 -0.04 0.04 -0.29 -0.04 1.49 1.16 1awoA18 ILE 82 HG13 -0.06 -0.16 -0.80 -0.04 1.21 0.15 1awoA18 ILE 82 HG23 0.00 0.00 -0.02 -0.04 0.93 0.87 1awoA18 ILE 82 HD13 0.04 0.05 -0.13 -0.04 0.88 0.79 1awoA18 THR 83 H 0.05 0.20 0.15 -0.55 8.28 8.13 1awoA18 THR 83 HA 0.08 0.09 0.95 -0.75 4.39 4.76 1awoA18 THR 83 HB 0.04 0.12 -0.01 -0.04 4.32 4.43 1awoA18 THR 83 HG23 0.05 -0.03 0.05 -0.04 1.22 1.25 1awoA18 LYS 84 H 0.07 0.01 0.07 -0.55 8.42 8.02 1awoA18 LYS 84 HA 0.07 0.31 0.15 -0.75 4.32 4.09 1awoA18 LYS 84 HB2 0.05 0.28 0.22 -0.04 1.87 2.39 1awoA18 LYS 84 HB3 0.09 -0.14 0.13 -0.04 1.79 1.82 1awoA18 LYS 84 HG2 0.02 0.01 -0.08 -0.04 1.46 1.37 1awoA18 LYS 84 HG3 0.04 -0.03 -0.00 -0.04 1.46 1.42 1awoA18 LYS 84 HD2 0.04 -0.17 -0.06 -0.04 1.69 1.47 1awoA18 LYS 84 HD3 0.03 0.08 -0.62 -0.04 1.68 1.13 1awoA18 LYS 84 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1awoA18 LYS 84 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.92 1awoA18 GLY 85 H 0.01 0.22 0.17 -0.55 8.43 8.29 1awoA18 GLY 85 HA2 0.00 0.07 0.38 -0.51 4.01 3.95 1awoA18 GLY 85 HA3 0.01 -0.05 0.36 -0.51 4.01 3.82 1awoA18 GLU 86 H 0.02 0.16 -0.23 -0.55 8.60 8.00 1awoA18 GLU 86 HA 0.01 0.18 1.00 -0.75 4.29 4.72 1awoA18 GLU 86 HB2 0.02 0.30 -0.09 -0.04 2.09 2.29 1awoA18 GLU 86 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.90 1awoA18 GLU 86 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.20 1awoA18 GLU 86 HG3 0.01 -0.07 0.16 -0.04 2.34 2.40 1awoA18 LYS 87 H 0.00 0.15 0.10 -0.55 8.42 8.11 1awoA18 LYS 87 HA -0.00 0.13 0.65 -0.75 4.32 4.35 1awoA18 LYS 87 HB2 -0.00 0.03 0.08 -0.04 1.87 1.93 1awoA18 LYS 87 HB3 -0.00 -0.02 0.22 -0.04 1.79 1.94 1awoA18 LYS 87 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.27 1awoA18 LYS 87 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 1awoA18 LYS 87 HD2 -0.01 0.00 0.07 -0.04 1.69 1.71 1awoA18 LYS 87 HD3 -0.01 -0.02 0.09 -0.04 1.68 1.69 1awoA18 LYS 87 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1awoA18 LYS 87 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1awoA18 LEU 88 H 0.00 0.42 0.13 -0.55 8.37 8.38 1awoA18 LEU 88 HA -0.02 0.15 0.74 -0.75 4.35 4.46 1awoA18 LEU 88 HB2 -0.01 0.03 -0.17 -0.04 1.64 1.45 1awoA18 LEU 88 HB3 0.00 -0.02 -0.10 -0.04 1.64 1.49 1awoA18 LEU 88 HG -0.04 0.09 -0.10 -0.04 1.64 1.55 1awoA18 LEU 88 HD13 -0.03 -0.03 -0.22 -0.04 0.93 0.61 1awoA18 LEU 88 HD23 -0.01 -0.04 -0.43 -0.04 0.89 0.37 1awoA18 ARG 89 H -0.02 0.25 0.14 -0.55 8.46 8.27 1awoA18 ARG 89 HA 0.03 0.22 0.94 -0.75 4.34 4.77 1awoA18 ARG 89 HB2 -0.01 -0.06 -0.05 -0.04 1.90 1.74 1awoA18 ARG 89 HB3 0.02 0.21 0.15 -0.04 1.80 2.14 1awoA18 ARG 89 HG2 0.01 0.08 -0.11 -0.04 1.67 1.60 1awoA18 ARG 89 HG3 -0.01 -0.19 -0.43 -0.04 1.67 1.00 1awoA18 ARG 89 HD2 -0.02 0.02 -0.10 -0.04 3.22 3.08 1awoA18 ARG 89 HD3 -0.01 -0.01 -0.11 -0.04 3.22 3.04 1awoA18 VAL 90 H 0.08 0.20 0.07 -0.55 8.24 8.05 1awoA18 VAL 90 HA -0.12 0.06 0.48 -0.75 4.13 3.80 1awoA18 VAL 90 HB 0.17 -0.05 0.10 -0.04 2.12 2.30 1awoA18 VAL 90 HG13 -0.33 0.04 -0.18 -0.04 0.97 0.46 1awoA18 VAL 90 HG23 -0.10 -0.00 -0.19 -0.04 0.95 0.61 1awoA18 LEU 91 H -0.20 0.27 0.41 -0.55 8.37 8.30 1awoA18 LEU 91 HA -0.12 0.19 0.90 -0.75 4.35 4.56 1awoA18 LEU 91 HB2 -0.12 -0.01 0.15 -0.04 1.64 1.62 1awoA18 LEU 91 HB3 -0.12 -0.02 -0.01 -0.04 1.64 1.46 1awoA18 LEU 91 HG -0.06 0.04 -0.08 -0.04 1.64 1.50 1awoA18 LEU 91 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.82 1awoA18 LEU 91 HD23 -0.05 -0.00 0.07 -0.04 0.89 0.87 1awoA18 GLY 92 H -0.35 0.37 0.31 -0.55 8.43 8.22 1awoA18 GLY 92 HA2 -0.37 0.20 0.84 -0.51 4.01 4.18 1awoA18 GLY 92 HA3 -0.23 0.03 0.33 -0.51 4.01 3.63 1awoA18 TYR 93 H 0.17 0.29 0.23 -0.55 8.29 8.42 1awoA18 TYR 93 HA 0.01 0.10 1.09 -0.75 4.56 5.00 1awoA18 TYR 93 HB2 -0.03 -0.01 0.03 -0.04 3.06 3.00 1awoA18 TYR 93 HB3 0.04 -0.04 0.15 -0.04 2.98 3.09 1awoA18 TYR 93 HD2 -0.01 -0.02 -0.01 -0.04 7.15 7.07 1awoA18 TYR 93 HE2 0.16 0.07 -0.06 -0.04 6.85 6.98 1awoA18 ASN 94 H 0.38 0.42 0.35 -0.55 8.53 9.14 1awoA18 ASN 94 HA 0.42 0.15 0.53 -0.75 4.76 5.11 1awoA18 ASN 94 HB2 0.42 0.06 0.09 -0.04 2.88 3.40 1awoA18 ASN 94 HB3 0.74 0.04 0.09 -0.04 2.79 3.62 1awoA18 ASN 94 HD21 0.39 0.69 0.34 -0.04 7.03 8.41 1awoA18 ASN 94 HD22 0.24 -0.30 0.08 -0.04 7.74 7.71 1awoA18 HIS 95 H 0.25 -0.11 -0.15 -0.55 8.41 7.86 1awoA18 HIS 95 HA 0.08 -0.02 0.30 -0.75 4.63 4.24 1awoA18 HIS 95 HB2 0.12 0.09 -0.44 -0.04 3.26 2.98 1awoA18 HIS 95 HB3 0.08 0.07 0.43 -0.04 3.20 3.74 1awoA18 HIS 95 HD2 0.06 0.02 -0.02 -0.04 6.97 6.99 1awoA18 HIS 95 HE1 0.00 0.01 -0.02 -0.04 7.75 7.69 1awoA18 ASN 96 H 0.14 0.03 0.05 -0.55 8.53 8.21 1awoA18 ASN 96 HA 0.12 0.13 0.35 -0.75 4.76 4.62 1awoA18 ASN 96 HB2 0.11 0.34 0.21 -0.04 2.88 3.50 1awoA18 ASN 96 HB3 0.15 -0.25 -0.23 -0.04 2.79 2.42 1awoA18 ASN 96 HD21 0.07 0.05 0.07 -0.04 7.03 7.17 1awoA18 ASN 96 HD22 0.06 0.01 -0.04 -0.04 7.74 7.73 1awoA18 GLY 97 H 0.16 -0.09 0.15 -0.55 8.43 8.10 1awoA18 GLY 97 HA2 0.09 0.02 0.28 -0.51 4.01 3.88 1awoA18 GLY 97 HA3 0.07 0.30 0.90 -0.51 4.01 4.76 1awoA18 GLU 98 H 0.20 -0.15 0.14 -0.55 8.60 8.24 1awoA18 GLU 98 HA 0.16 0.32 1.03 -0.75 4.29 5.04 1awoA18 GLU 98 HB2 0.21 -0.06 0.05 -0.04 2.09 2.24 1awoA18 GLU 98 HB3 0.43 0.02 -0.01 -0.04 1.99 2.40 1awoA18 GLU 98 HG2 0.19 0.02 0.03 -0.04 2.34 2.54 1awoA18 GLU 98 HG3 0.13 0.08 -0.21 -0.04 2.34 2.30 1awoA18 TRP 99 H 0.44 0.09 0.24 -0.55 7.97 8.19 1awoA18 TRP 99 HA 0.18 0.15 1.02 -0.75 4.62 5.22 1awoA18 TRP 99 HB2 0.02 -0.01 0.03 -0.04 3.23 3.23 1awoA18 TRP 99 HB3 0.43 0.06 -0.04 -0.04 3.23 3.64 1awoA18 TRP 99 HD1 0.03 -0.14 -0.43 -0.04 7.22 6.63 1awoA18 TRP 99 HE1 0.02 0.05 -0.04 -0.04 10.20 10.19 1awoA18 TRP 99 HE3 0.31 -0.04 -0.16 -0.04 7.59 7.66 1awoA18 TRP 99 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.45 1awoA18 TRP 99 HZ3 0.14 0.02 -0.12 -0.04 7.13 7.13 1awoA18 TRP 99 HH2 0.13 0.04 -0.03 -0.04 7.19 7.29 1awoA18 CYS 100 H 0.36 0.61 0.27 -0.55 8.50 9.19 1awoA18 CYS 100 HA 0.15 -0.09 1.04 -0.75 4.58 4.93 1awoA18 CYS 100 HB2 -0.07 0.05 0.02 -0.04 2.97 2.93 1awoA18 CYS 100 HB3 -0.19 0.33 0.14 -0.04 2.97 3.21 1awoA18 GLU 101 H -0.45 0.16 -0.05 -0.55 8.60 7.71 1awoA18 GLU 101 HA -0.86 0.07 0.74 -0.75 4.29 3.48 1awoA18 GLU 101 HB2 -1.18 -0.04 -0.04 -0.04 2.09 0.78 1awoA18 GLU 101 HB3 -0.50 -0.06 0.00 -0.04 1.99 1.40 1awoA18 GLU 101 HG2 -0.42 -0.02 -0.09 -0.04 2.34 1.78 1awoA18 GLU 101 HG3 -0.62 0.26 0.11 -0.04 2.34 2.04 1awoA18 ALA 102 H -0.29 0.49 0.30 -0.55 8.40 8.36 1awoA18 ALA 102 HA -0.17 0.06 0.89 -0.75 4.34 4.36 1awoA18 ALA 102 HB3 -0.10 0.02 -0.25 -0.04 1.41 1.03 1awoA18 GLN 103 H -0.09 0.21 0.17 -0.55 8.47 8.21 1awoA18 GLN 103 HA -0.09 0.10 1.07 -0.75 4.36 4.69 1awoA18 GLN 103 HB2 -0.06 0.03 0.02 -0.04 2.15 2.10 1awoA18 GLN 103 HB3 -0.06 0.16 0.20 -0.04 2.02 2.29 1awoA18 GLN 103 HG2 -0.08 0.03 -0.03 -0.04 2.40 2.28 1awoA18 GLN 103 HG3 -0.11 -0.15 -0.35 -0.04 2.39 1.74 1awoA18 GLN 103 HE21 -0.10 -0.17 0.14 -0.04 6.97 6.79 1awoA18 GLN 103 HE22 -0.08 0.06 0.04 -0.04 7.69 7.68 1awoA18 THR 104 H -0.05 0.80 -0.03 -0.55 8.28 8.46 1awoA18 THR 104 HA -0.03 0.23 0.76 -0.75 4.39 4.59 1awoA18 THR 104 HB -0.03 -0.19 -0.10 -0.04 4.32 3.96 1awoA18 THR 104 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.14 1awoA18 LYS 105 H -0.01 0.16 0.11 -0.55 8.42 8.13 1awoA18 LYS 105 HA -0.01 0.13 0.38 -0.75 4.32 4.05 1awoA18 LYS 105 HB2 -0.00 0.01 0.16 -0.04 1.87 2.00 1awoA18 LYS 105 HB3 -0.00 -0.04 0.08 -0.04 1.79 1.79 1awoA18 LYS 105 HG2 -0.00 -0.00 -0.04 -0.04 1.46 1.37 1awoA18 LYS 105 HG3 -0.01 0.04 0.13 -0.04 1.46 1.58 1awoA18 LYS 105 HD2 -0.00 0.01 0.06 -0.04 1.69 1.72 1awoA18 LYS 105 HD3 -0.00 -0.02 0.09 -0.04 1.68 1.71 1awoA18 LYS 105 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1awoA18 LYS 105 HE3 0.00 0.01 0.03 -0.04 2.99 2.98 1awoA18 ASN 106 H -0.01 -0.08 -0.53 -0.55 8.53 7.36 1awoA18 ASN 106 HA -0.01 0.23 0.69 -0.75 4.76 4.91 1awoA18 ASN 106 HB2 -0.01 -0.03 0.09 -0.04 2.88 2.89 1awoA18 ASN 106 HB3 -0.01 0.02 0.16 -0.04 2.79 2.92 1awoA18 ASN 106 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1awoA18 ASN 106 HD22 -0.00 -0.02 -0.07 -0.04 7.74 7.60 1awoA18 GLY 107 H -0.02 0.38 -0.08 -0.55 8.43 8.16 1awoA18 GLY 107 HA2 -0.02 0.17 0.56 -0.51 4.01 4.21 1awoA18 GLY 107 HA3 -0.02 0.03 0.38 -0.51 4.01 3.89 1awoA18 GLN 108 H -0.03 0.31 0.25 -0.55 8.47 8.47 1awoA18 GLN 108 HA -0.06 0.03 0.80 -0.75 4.36 4.37 1awoA18 GLN 108 HB2 -0.04 -0.04 -0.14 -0.04 2.15 1.90 1awoA18 GLN 108 HB3 -0.05 0.02 0.04 -0.04 2.02 1.99 1awoA18 GLN 108 HG2 -0.10 0.04 0.10 -0.04 2.40 2.40 1awoA18 GLN 108 HG3 -0.07 0.01 0.31 -0.04 2.39 2.59 1awoA18 GLN 108 HE21 -0.08 -0.01 -0.03 -0.04 6.97 6.81 1awoA18 GLN 108 HE22 -0.05 -0.00 -0.03 -0.04 7.69 7.56 1awoA18 GLY 109 H -0.11 0.44 0.28 -0.55 8.43 8.50 1awoA18 GLY 109 HA2 0.03 -0.01 0.20 -0.51 4.01 3.72 1awoA18 GLY 109 HA3 -0.03 0.17 0.41 -0.51 4.01 4.05 1awoA18 TRP 110 H 0.21 0.07 -0.18 -0.55 7.97 7.52 1awoA18 TRP 110 HA 0.04 0.11 0.81 -0.75 4.62 4.83 1awoA18 TRP 110 HB2 0.09 0.16 0.04 -0.04 3.23 3.47 1awoA18 TRP 110 HB3 0.42 -0.04 -0.01 -0.04 3.23 3.55 1awoA18 TRP 110 HD1 -0.00 -0.03 -0.14 -0.04 7.22 7.00 1awoA18 TRP 110 HE1 -0.00 0.01 -0.07 -0.04 10.20 10.10 1awoA18 TRP 110 HE3 0.45 0.00 -0.20 -0.04 7.59 7.80 1awoA18 TRP 110 HZ2 0.03 0.05 -0.07 -0.04 7.44 7.41 1awoA18 TRP 110 HZ3 0.25 -0.12 -0.71 -0.04 7.13 6.51 1awoA18 TRP 110 HH2 0.10 -0.02 -0.11 -0.04 7.19 7.12 1awoA18 VAL 111 H 0.48 0.35 0.15 -0.55 8.24 8.67 1awoA18 VAL 111 HA -0.06 0.13 0.57 -0.75 4.13 4.02 1awoA18 VAL 111 HB -0.07 0.05 -0.47 -0.04 2.12 1.60 1awoA18 VAL 111 HG13 -0.06 0.02 -0.21 -0.04 0.97 0.68 1awoA18 VAL 111 HG23 -0.03 0.03 -0.17 -0.04 0.95 0.74 1awoA18 PRO 112 HA -1.00 0.05 0.72 -0.51 4.44 3.70 1awoA18 PRO 112 HB2 -0.56 -0.10 0.08 -0.04 2.28 1.65 1awoA18 PRO 112 HB3 -2.72 0.08 0.13 -0.04 2.02 -0.54 1awoA18 PRO 112 HG2 -0.50 0.05 0.06 -0.04 2.03 1.61 1awoA18 PRO 112 HG3 -0.83 0.09 0.06 -0.04 2.03 1.30 1awoA18 PRO 112 HD2 -0.14 0.17 0.16 -0.04 3.68 3.83 1awoA18 PRO 112 HD3 -0.16 0.15 0.10 -0.04 3.65 3.69 1awoA18 SER 113 H -0.32 0.36 0.30 -0.55 8.46 8.24 1awoA18 SER 113 HA -0.16 0.12 0.43 -0.75 4.49 4.12 1awoA18 SER 113 HB2 -0.18 -0.07 0.01 -0.04 3.95 3.67 1awoA18 SER 113 HB3 -0.12 0.08 0.06 -0.04 3.93 3.92 1awoA18 ASN 114 H -0.15 -0.01 -0.31 -0.55 8.53 7.52 1awoA18 ASN 114 HA -0.02 0.15 0.44 -0.75 4.76 4.58 1awoA18 ASN 114 HB2 -0.02 -0.07 0.09 -0.04 2.88 2.83 1awoA18 ASN 114 HB3 0.01 0.04 -0.10 -0.04 2.79 2.70 1awoA18 ASN 114 HD21 -0.08 -0.00 -0.01 -0.04 7.03 6.90 1awoA18 ASN 114 HD22 -0.03 0.00 0.02 -0.04 7.74 7.69 1awoA18 TYR 115 H 0.17 0.27 -0.42 -0.55 8.29 7.76 1awoA18 TYR 115 HA 0.27 0.15 0.80 -0.75 4.56 5.03 1awoA18 TYR 115 HB2 -0.00 0.11 0.02 -0.04 3.06 3.14 1awoA18 TYR 115 HB3 0.13 0.04 -0.02 -0.04 2.98 3.09 1awoA18 TYR 115 HD2 -0.02 -0.01 -0.13 -0.04 7.15 6.95 1awoA18 TYR 115 HE2 -0.13 0.00 -0.00 -0.04 6.85 6.68 1awoA18 ILE 116 H 0.03 0.18 -0.35 -0.55 8.25 7.56 1awoA18 ILE 116 HA 0.03 0.05 1.02 -0.75 4.18 4.53 1awoA18 ILE 116 HB -0.07 -0.08 -0.08 -0.04 1.89 1.62 1awoA18 ILE 116 HG12 0.04 0.09 -0.36 -0.04 1.49 1.22 1awoA18 ILE 116 HG13 -0.03 -0.05 -0.33 -0.04 1.21 0.76 1awoA18 ILE 116 HG23 0.05 0.00 -0.31 -0.04 0.93 0.63 1awoA18 ILE 116 HD13 0.06 0.00 -0.17 -0.04 0.88 0.74 1awoA18 THR 117 H 0.03 0.45 0.26 -0.55 8.28 8.47 1awoA18 THR 117 HA 0.06 0.21 0.95 -0.75 4.39 4.86 1awoA18 THR 117 HB -0.02 0.01 -0.00 -0.04 4.32 4.27 1awoA18 THR 117 HG23 -0.07 -0.03 -0.02 -0.04 1.22 1.07 1awoA18 PRO 118 HA 0.18 0.10 0.52 -0.51 4.44 4.73 1awoA18 PRO 118 HB2 0.01 -0.20 0.06 -0.04 2.28 2.11 1awoA18 PRO 118 HB3 0.16 0.05 0.01 -0.04 2.02 2.20 1awoA18 PRO 118 HG2 0.08 0.03 0.05 -0.04 2.03 2.14 1awoA18 PRO 118 HG3 0.19 0.07 0.06 -0.04 2.03 2.31 1awoA18 PRO 118 HD2 0.08 0.16 0.20 -0.04 3.68 4.07 1awoA18 PRO 118 HD3 0.15 0.20 0.23 -0.04 3.65 4.19 1awoA18 VAL 119 H -0.11 0.33 0.23 -0.55 8.24 8.15 1awoA18 VAL 119 HA -0.02 0.16 0.58 -0.75 4.13 4.11 1awoA18 VAL 119 HB -0.08 -0.05 0.14 -0.04 2.12 2.09 1awoA18 VAL 119 HG13 -0.03 -0.01 0.10 -0.04 0.97 0.98 1awoA18 VAL 119 HG23 -0.05 -0.04 -0.04 -0.04 0.95 0.78 1awoA18 SER 120 H -0.02 -0.08 -0.60 -0.55 8.46 7.22 1awoA18 SER 120 HA -0.01 0.25 0.53 -0.75 4.49 4.50 1awoA18 SER 120 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 1awoA18 SER 120 HB3 -0.03 0.09 -0.13 -0.04 3.93 3.83