============================================================================= 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 7.934 3.462 0.398 -99.200 -91.000 TYR 7 0.840 18.160 10.975 -10.412 -99.200 -91.000 PHE 9 1.000 24.336 4.273 -2.884 -99.200 -91.000 TYR 30 0.840 10.897 4.429 4.536 -99.200 -91.000 HIS 32 0.900 11.636 6.547 15.819 -99.200 -91.000 TRP 36 1.040 20.454 8.526 4.604 -99.200 -91.000 TRP6 36 1.020 21.808 7.695 2.875 -99.200 -91.000 TRP 47 1.040 21.543 1.363 6.250 -99.200 -91.000 TRP6 47 1.020 19.741 2.555 7.170 -99.200 -91.000 TYR 52 0.840 20.687 10.216 -4.529 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA7 SER 64 H -0.08 0.36 0.22 -0.55 8.46 8.42 1awoA7 SER 64 HA -0.07 -0.06 0.17 -0.75 4.49 3.78 1awoA7 SER 64 HB2 -0.09 -0.00 0.09 -0.04 3.95 3.91 1awoA7 SER 64 HB3 -0.17 -0.01 0.03 -0.04 3.93 3.74 1awoA7 LEU 65 H -0.13 0.12 0.14 -0.55 8.37 7.95 1awoA7 LEU 65 HA -0.15 0.27 0.93 -0.75 4.35 4.65 1awoA7 LEU 65 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.60 1awoA7 LEU 65 HB3 0.09 -0.01 0.16 -0.04 1.64 1.84 1awoA7 LEU 65 HG 0.04 0.01 -0.05 -0.04 1.64 1.60 1awoA7 LEU 65 HD13 0.12 0.05 0.02 -0.04 0.93 1.07 1awoA7 LEU 65 HD23 -0.01 -0.02 -0.22 -0.04 0.89 0.59 1awoA7 PHE 66 H 0.37 0.14 0.23 -0.55 8.34 8.52 1awoA7 PHE 66 HA 0.03 0.08 0.98 -0.75 4.62 4.96 1awoA7 PHE 66 HB2 0.05 -0.26 0.01 -0.04 3.15 2.90 1awoA7 PHE 66 HB3 0.06 0.30 -0.16 -0.04 3.06 3.22 1awoA7 PHE 66 HD2 0.10 0.02 -0.06 -0.04 7.28 7.30 1awoA7 PHE 66 HE2 0.11 0.06 -0.07 -0.04 7.38 7.44 1awoA7 PHE 66 HZ -0.00 0.01 -0.09 -0.04 7.32 7.20 1awoA7 VAL 67 H 0.16 0.89 0.35 -0.55 8.24 9.08 1awoA7 VAL 67 HA 0.08 0.41 1.12 -0.75 4.13 4.99 1awoA7 VAL 67 HB 0.04 0.08 0.01 -0.04 2.12 2.21 1awoA7 VAL 67 HG13 0.03 0.00 -0.06 -0.04 0.97 0.90 1awoA7 VAL 67 HG23 0.04 -0.04 -0.08 -0.04 0.95 0.82 1awoA7 ALA 68 H 0.05 0.23 0.30 -0.55 8.40 8.44 1awoA7 ALA 68 HA 0.08 -0.03 0.60 -0.75 4.34 4.24 1awoA7 ALA 68 HB3 0.07 0.03 0.04 -0.04 1.41 1.50 1awoA7 LEU 69 H 0.11 0.45 0.41 -0.55 8.37 8.79 1awoA7 LEU 69 HA -0.01 0.14 0.86 -0.75 4.35 4.58 1awoA7 LEU 69 HB2 0.10 0.03 -0.04 -0.04 1.64 1.68 1awoA7 LEU 69 HB3 0.17 -0.03 0.01 -0.04 1.64 1.75 1awoA7 LEU 69 HG 0.02 0.05 -0.05 -0.04 1.64 1.62 1awoA7 LEU 69 HD13 0.06 0.00 -0.10 -0.04 0.93 0.85 1awoA7 LEU 69 HD23 -0.07 -0.02 0.00 -0.04 0.89 0.76 1awoA7 TYR 70 H 0.26 0.37 0.28 -0.55 8.29 8.65 1awoA7 TYR 70 HA 0.03 0.13 0.90 -0.75 4.56 4.87 1awoA7 TYR 70 HB2 -0.01 0.01 0.17 -0.04 3.06 3.19 1awoA7 TYR 70 HB3 0.09 0.09 0.10 -0.04 2.98 3.22 1awoA7 TYR 70 HD2 -0.07 -0.02 0.01 -0.04 7.15 7.02 1awoA7 TYR 70 HE2 -0.07 -0.00 -0.01 -0.04 6.85 6.73 1awoA7 ASP 71 H 0.23 0.05 0.10 -0.55 8.40 8.23 1awoA7 ASP 71 HA 0.17 0.16 0.33 -0.75 4.63 4.53 1awoA7 ASP 71 HB2 0.14 0.04 -0.01 -0.04 2.71 2.83 1awoA7 ASP 71 HB3 0.12 0.25 0.20 -0.04 2.70 3.23 1awoA7 PHE 72 H 0.24 0.39 0.23 -0.55 8.34 8.65 1awoA7 PHE 72 HA 0.04 0.19 0.97 -0.75 4.62 5.07 1awoA7 PHE 72 HB2 0.04 -0.03 0.05 -0.04 3.15 3.17 1awoA7 PHE 72 HB3 0.04 -0.20 0.28 -0.04 3.06 3.14 1awoA7 PHE 72 HD2 0.01 -0.05 -0.13 -0.04 7.28 7.07 1awoA7 PHE 72 HE2 0.09 -0.00 0.10 -0.04 7.38 7.52 1awoA7 PHE 72 HZ 0.16 -0.01 0.08 -0.04 7.32 7.51 1awoA7 VAL 73 H -0.35 0.21 0.17 -0.55 8.24 7.72 1awoA7 VAL 73 HA 0.14 0.19 0.95 -0.75 4.13 4.65 1awoA7 VAL 73 HB -0.07 -0.01 0.01 -0.04 2.12 2.01 1awoA7 VAL 73 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 1awoA7 VAL 73 HG23 0.02 0.02 -0.18 -0.04 0.95 0.77 1awoA7 ALA 74 H 0.12 0.15 0.08 -0.55 8.40 8.21 1awoA7 ALA 74 HA 0.17 0.04 0.37 -0.75 4.34 4.16 1awoA7 ALA 74 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1awoA7 SER 75 H 0.21 0.27 0.16 -0.55 8.46 8.56 1awoA7 SER 75 HA 0.06 0.10 0.70 -0.75 4.49 4.59 1awoA7 SER 75 HB2 0.04 0.03 -0.31 -0.04 3.95 3.68 1awoA7 SER 75 HB3 0.08 0.01 0.01 -0.04 3.93 3.98 1awoA7 GLY 76 H 0.03 0.14 0.09 -0.55 8.43 8.14 1awoA7 GLY 76 HA2 0.00 0.02 0.28 -0.51 4.01 3.81 1awoA7 GLY 76 HA3 0.01 0.12 0.60 -0.51 4.01 4.23 1awoA7 ASP 77 H -0.02 0.06 0.08 -0.55 8.40 7.97 1awoA7 ASP 77 HA 0.00 0.26 0.91 -0.75 4.63 5.04 1awoA7 ASP 77 HB2 -0.02 -0.05 0.17 -0.04 2.71 2.76 1awoA7 ASP 77 HB3 -0.01 0.04 0.04 -0.04 2.70 2.72 1awoA7 ASN 78 H -0.03 0.06 0.12 -0.55 8.53 8.13 1awoA7 ASN 78 HA 0.02 0.16 0.56 -0.75 4.76 4.75 1awoA7 ASN 78 HB2 0.07 -0.01 0.12 -0.04 2.88 3.03 1awoA7 ASN 78 HB3 0.01 0.02 0.12 -0.04 2.79 2.91 1awoA7 ASN 78 HD21 -0.23 -0.01 0.10 -0.04 7.03 6.85 1awoA7 ASN 78 HD22 -0.31 0.01 0.07 -0.04 7.74 7.47 1awoA7 THR 79 H -0.01 0.51 0.26 -0.55 8.28 8.50 1awoA7 THR 79 HA -0.04 0.13 0.79 -0.75 4.39 4.52 1awoA7 THR 79 HB 0.06 0.00 -0.43 -0.04 4.32 3.91 1awoA7 THR 79 HG23 -0.09 -0.09 -0.23 -0.04 1.22 0.77 1awoA7 LEU 80 H -1.10 0.27 0.10 -0.55 8.37 7.09 1awoA7 LEU 80 HA -0.21 0.18 0.85 -0.75 4.35 4.41 1awoA7 LEU 80 HB2 -0.21 -0.11 -0.28 -0.04 1.64 1.00 1awoA7 LEU 80 HB3 -0.33 0.02 -0.12 -0.04 1.64 1.17 1awoA7 LEU 80 HG -0.11 0.34 -0.39 -0.04 1.64 1.44 1awoA7 LEU 80 HD13 -0.09 -0.04 -0.58 -0.04 0.93 0.18 1awoA7 LEU 80 HD23 -0.09 -0.01 -0.40 -0.04 0.89 0.35 1awoA7 SER 81 H -0.11 0.21 -0.00 -0.55 8.46 8.01 1awoA7 SER 81 HA 0.09 0.12 0.65 -0.75 4.49 4.59 1awoA7 SER 81 HB2 0.01 0.00 0.11 -0.04 3.95 4.04 1awoA7 SER 81 HB3 0.07 0.07 -0.05 -0.04 3.93 3.98 1awoA7 ILE 82 H 0.15 0.15 0.17 -0.55 8.25 8.17 1awoA7 ILE 82 HA 0.03 0.19 0.87 -0.75 4.18 4.52 1awoA7 ILE 82 HB 0.06 0.13 -0.03 -0.04 1.89 2.01 1awoA7 ILE 82 HG12 0.18 -0.10 -0.01 -0.04 1.49 1.52 1awoA7 ILE 82 HG13 0.10 0.06 -0.16 -0.04 1.21 1.17 1awoA7 ILE 82 HG23 0.00 0.02 -0.19 -0.04 0.93 0.73 1awoA7 ILE 82 HD13 -0.09 -0.01 -0.54 -0.04 0.88 0.20 1awoA7 THR 83 H 0.04 0.17 0.12 -0.55 8.28 8.07 1awoA7 THR 83 HA 0.07 0.13 0.94 -0.75 4.39 4.78 1awoA7 THR 83 HB 0.03 0.09 0.00 -0.04 4.32 4.40 1awoA7 THR 83 HG23 0.03 -0.01 0.04 -0.04 1.22 1.24 1awoA7 LYS 84 H 0.04 0.06 0.08 -0.55 8.42 8.04 1awoA7 LYS 84 HA 0.02 0.14 0.18 -0.75 4.32 3.91 1awoA7 LYS 84 HB2 -0.04 0.10 0.13 -0.04 1.87 2.01 1awoA7 LYS 84 HB3 0.01 -0.05 0.13 -0.04 1.79 1.83 1awoA7 LYS 84 HG2 -0.02 0.01 -0.09 -0.04 1.46 1.32 1awoA7 LYS 84 HG3 -0.02 0.00 -0.01 -0.04 1.46 1.39 1awoA7 LYS 84 HD2 0.01 -0.15 -0.07 -0.04 1.69 1.44 1awoA7 LYS 84 HD3 0.00 0.09 -0.66 -0.04 1.68 1.07 1awoA7 LYS 84 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1awoA7 LYS 84 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1awoA7 GLY 85 H -0.02 0.18 0.10 -0.55 8.43 8.14 1awoA7 GLY 85 HA2 -0.01 0.07 0.33 -0.51 4.01 3.90 1awoA7 GLY 85 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 1awoA7 GLU 86 H 0.02 0.13 -0.25 -0.55 8.60 7.96 1awoA7 GLU 86 HA 0.01 0.17 0.99 -0.75 4.29 4.70 1awoA7 GLU 86 HB2 0.02 0.37 -0.19 -0.04 2.09 2.26 1awoA7 GLU 86 HB3 0.03 -0.07 -0.10 -0.04 1.99 1.80 1awoA7 GLU 86 HG2 0.02 -0.11 0.00 -0.04 2.34 2.21 1awoA7 GLU 86 HG3 0.01 -0.15 0.08 -0.04 2.34 2.25 1awoA7 LYS 87 H 0.01 0.14 0.09 -0.55 8.42 8.11 1awoA7 LYS 87 HA 0.02 0.10 0.47 -0.75 4.32 4.15 1awoA7 LYS 87 HB2 0.01 -0.01 0.18 -0.04 1.87 2.00 1awoA7 LYS 87 HB3 0.01 -0.01 0.22 -0.04 1.79 1.97 1awoA7 LYS 87 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 1awoA7 LYS 87 HG3 0.01 0.04 -0.01 -0.04 1.46 1.46 1awoA7 LYS 87 HD2 0.01 0.03 -0.06 -0.04 1.69 1.63 1awoA7 LYS 87 HD3 0.01 -0.01 0.00 -0.04 1.68 1.63 1awoA7 LYS 87 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1awoA7 LYS 87 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1awoA7 LEU 88 H 0.03 0.46 0.37 -0.55 8.37 8.68 1awoA7 LEU 88 HA 0.01 0.20 0.96 -0.75 4.35 4.77 1awoA7 LEU 88 HB2 0.03 -0.01 -0.21 -0.04 1.64 1.41 1awoA7 LEU 88 HB3 0.04 -0.09 0.09 -0.04 1.64 1.64 1awoA7 LEU 88 HG 0.00 0.05 -0.10 -0.04 1.64 1.55 1awoA7 LEU 88 HD13 0.05 -0.01 -0.16 -0.04 0.93 0.76 1awoA7 LEU 88 HD23 -0.00 -0.01 -0.28 -0.04 0.89 0.55 1awoA7 ARG 89 H 0.02 0.27 0.13 -0.55 8.46 8.33 1awoA7 ARG 89 HA 0.11 0.34 0.89 -0.75 4.34 4.93 1awoA7 ARG 89 HB2 0.07 -0.03 -0.05 -0.04 1.90 1.85 1awoA7 ARG 89 HB3 0.13 -0.09 0.15 -0.04 1.80 1.95 1awoA7 ARG 89 HG2 0.05 0.01 -0.72 -0.04 1.67 0.97 1awoA7 ARG 89 HG3 0.03 -0.03 -0.20 -0.04 1.67 1.44 1awoA7 ARG 89 HD2 0.03 -0.05 -0.07 -0.04 3.22 3.09 1awoA7 ARG 89 HD3 0.05 0.03 -0.06 -0.04 3.22 3.20 1awoA7 VAL 90 H 0.16 0.09 0.05 -0.55 8.24 8.00 1awoA7 VAL 90 HA -0.15 0.06 0.50 -0.75 4.13 3.78 1awoA7 VAL 90 HB -0.53 -0.05 0.07 -0.04 2.12 1.56 1awoA7 VAL 90 HG13 -0.78 0.03 -0.15 -0.04 0.97 0.04 1awoA7 VAL 90 HG23 -0.36 0.00 -0.17 -0.04 0.95 0.38 1awoA7 LEU 91 H -0.12 0.21 0.42 -0.55 8.37 8.33 1awoA7 LEU 91 HA 0.04 0.19 0.89 -0.75 4.35 4.71 1awoA7 LEU 91 HB2 -0.06 -0.04 0.14 -0.04 1.64 1.64 1awoA7 LEU 91 HB3 -0.05 -0.02 -0.03 -0.04 1.64 1.50 1awoA7 LEU 91 HG 0.01 0.04 -0.08 -0.04 1.64 1.57 1awoA7 LEU 91 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1awoA7 LEU 91 HD23 0.01 -0.00 0.05 -0.04 0.89 0.91 1awoA7 GLY 92 H -0.19 0.49 0.31 -0.55 8.43 8.49 1awoA7 GLY 92 HA2 -0.01 0.22 0.91 -0.51 4.01 4.61 1awoA7 GLY 92 HA3 -0.15 -0.03 0.31 -0.51 4.01 3.62 1awoA7 TYR 93 H 0.07 0.33 0.24 -0.55 8.29 8.38 1awoA7 TYR 93 HA -0.03 -0.01 0.95 -0.75 4.56 4.71 1awoA7 TYR 93 HB2 -0.02 0.00 -0.04 -0.04 3.06 2.97 1awoA7 TYR 93 HB3 0.03 0.14 -0.05 -0.04 2.98 3.05 1awoA7 TYR 93 HD2 -0.05 -0.03 -0.21 -0.04 7.15 6.81 1awoA7 TYR 93 HE2 -0.71 -0.00 -0.13 -0.04 6.85 5.96 1awoA7 ASN 94 H 0.31 0.27 0.24 -0.55 8.53 8.80 1awoA7 ASN 94 HA 0.30 0.12 0.46 -0.75 4.76 4.88 1awoA7 ASN 94 HB2 0.30 -0.11 0.24 -0.04 2.88 3.27 1awoA7 ASN 94 HB3 0.51 0.27 0.25 -0.04 2.79 3.77 1awoA7 ASN 94 HD21 0.36 0.95 0.12 -0.04 7.03 8.42 1awoA7 ASN 94 HD22 0.29 -0.05 -0.18 -0.04 7.74 7.76 1awoA7 HIS 95 H 0.26 -0.06 0.19 -0.55 8.41 8.25 1awoA7 HIS 95 HA 0.09 0.32 1.00 -0.75 4.63 5.29 1awoA7 HIS 95 HB2 0.08 0.05 -0.03 -0.04 3.26 3.33 1awoA7 HIS 95 HB3 0.07 -0.05 0.11 -0.04 3.20 3.30 1awoA7 HIS 95 HD2 0.05 0.00 0.14 -0.04 6.97 7.11 1awoA7 HIS 95 HE1 0.03 0.01 -0.00 -0.04 7.75 7.74 1awoA7 ASN 96 H 0.14 0.01 0.14 -0.55 8.53 8.27 1awoA7 ASN 96 HA -0.02 0.24 0.57 -0.75 4.76 4.79 1awoA7 ASN 96 HB2 0.06 -0.06 0.17 -0.04 2.88 3.01 1awoA7 ASN 96 HB3 0.02 0.10 0.15 -0.04 2.79 3.02 1awoA7 ASN 96 HD21 0.04 -0.04 0.09 -0.04 7.03 7.07 1awoA7 ASN 96 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 1awoA7 GLY 97 H 0.14 0.41 -0.90 -0.55 8.43 7.53 1awoA7 GLY 97 HA2 0.19 -0.01 0.10 -0.51 4.01 3.77 1awoA7 GLY 97 HA3 0.10 0.09 0.24 -0.51 4.01 3.94 1awoA7 GLU 98 H 0.23 -0.19 -0.41 -0.55 8.60 7.69 1awoA7 GLU 98 HA 0.19 0.28 1.02 -0.75 4.29 5.03 1awoA7 GLU 98 HB2 0.18 -0.16 0.06 -0.04 2.09 2.13 1awoA7 GLU 98 HB3 0.33 -0.03 -0.00 -0.04 1.99 2.25 1awoA7 GLU 98 HG2 0.12 0.22 0.02 -0.04 2.34 2.66 1awoA7 GLU 98 HG3 0.09 -0.06 0.04 -0.04 2.34 2.36 1awoA7 TRP 99 H 0.44 0.08 0.17 -0.55 7.97 8.11 1awoA7 TRP 99 HA 0.15 0.11 0.88 -0.75 4.62 5.01 1awoA7 TRP 99 HB2 0.01 -0.05 -0.02 -0.04 3.23 3.13 1awoA7 TRP 99 HB3 0.49 0.07 -0.09 -0.04 3.23 3.66 1awoA7 TRP 99 HD1 0.01 -0.14 -0.60 -0.04 7.22 6.45 1awoA7 TRP 99 HE1 -0.01 0.03 -0.02 -0.04 10.20 10.17 1awoA7 TRP 99 HE3 0.33 -0.05 -0.29 -0.04 7.59 7.54 1awoA7 TRP 99 HZ2 -0.04 0.03 0.01 -0.04 7.44 7.39 1awoA7 TRP 99 HZ3 0.24 0.06 -0.13 -0.04 7.13 7.26 1awoA7 TRP 99 HH2 -0.02 0.04 0.01 -0.04 7.19 7.18 1awoA7 CYS 100 H 0.16 0.52 0.28 -0.55 8.50 8.91 1awoA7 CYS 100 HA -0.14 -0.04 1.07 -0.75 4.58 4.71 1awoA7 CYS 100 HB2 -1.02 0.25 0.06 -0.04 2.97 2.22 1awoA7 CYS 100 HB3 -1.52 -0.07 0.04 -0.04 2.97 1.39 1awoA7 GLU 101 H -0.52 0.13 -0.14 -0.55 8.60 7.52 1awoA7 GLU 101 HA -0.79 0.06 0.73 -0.75 4.29 3.53 1awoA7 GLU 101 HB2 -1.11 -0.05 -0.03 -0.04 2.09 0.86 1awoA7 GLU 101 HB3 -0.49 -0.06 0.00 -0.04 1.99 1.40 1awoA7 GLU 101 HG2 -0.59 0.24 0.06 -0.04 2.34 2.01 1awoA7 GLU 101 HG3 -1.57 -0.06 -0.06 -0.04 2.34 0.60 1awoA7 ALA 102 H -0.29 0.50 0.32 -0.55 8.40 8.38 1awoA7 ALA 102 HA -0.16 0.01 0.96 -0.75 4.34 4.39 1awoA7 ALA 102 HB3 -0.10 0.03 -0.21 -0.04 1.41 1.09 1awoA7 GLN 103 H -0.07 0.28 0.21 -0.55 8.47 8.35 1awoA7 GLN 103 HA -0.08 0.10 1.11 -0.75 4.36 4.73 1awoA7 GLN 103 HB2 -0.08 -0.05 0.00 -0.04 2.15 1.98 1awoA7 GLN 103 HB3 -0.05 -0.02 0.08 -0.04 2.02 1.99 1awoA7 GLN 103 HG2 -0.03 0.17 -0.20 -0.04 2.40 2.29 1awoA7 GLN 103 HG3 -0.04 0.16 0.25 -0.04 2.39 2.71 1awoA7 GLN 103 HE21 -0.02 -0.02 -0.10 -0.04 6.97 6.79 1awoA7 GLN 103 HE22 -0.02 -0.04 -0.03 -0.04 7.69 7.56 1awoA7 THR 104 H -0.04 0.71 0.12 -0.55 8.28 8.51 1awoA7 THR 104 HA -0.02 0.21 0.82 -0.75 4.39 4.64 1awoA7 THR 104 HB -0.03 -0.10 -0.28 -0.04 4.32 3.87 1awoA7 THR 104 HG23 -0.01 -0.07 -0.09 -0.04 1.22 1.01 1awoA7 LYS 105 H -0.01 0.15 0.12 -0.55 8.42 8.12 1awoA7 LYS 105 HA -0.01 0.09 0.38 -0.75 4.32 4.02 1awoA7 LYS 105 HB2 -0.00 0.03 0.17 -0.04 1.87 2.02 1awoA7 LYS 105 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.81 1awoA7 LYS 105 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.36 1awoA7 LYS 105 HG3 -0.00 0.04 -0.06 -0.04 1.46 1.40 1awoA7 LYS 105 HD2 -0.00 0.02 0.05 -0.04 1.69 1.72 1awoA7 LYS 105 HD3 -0.00 -0.01 0.06 -0.04 1.68 1.69 1awoA7 LYS 105 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 1awoA7 LYS 105 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1awoA7 ASN 106 H -0.01 0.02 -0.32 -0.55 8.53 7.68 1awoA7 ASN 106 HA -0.01 0.27 0.91 -0.75 4.76 5.17 1awoA7 ASN 106 HB2 -0.01 -0.06 0.06 -0.04 2.88 2.84 1awoA7 ASN 106 HB3 -0.01 0.00 0.22 -0.04 2.79 2.97 1awoA7 ASN 106 HD21 -0.00 -0.16 -0.35 -0.04 7.03 6.47 1awoA7 ASN 106 HD22 -0.00 0.01 -0.09 -0.04 7.74 7.61 1awoA7 GLY 107 H -0.02 0.65 -0.09 -0.55 8.43 8.43 1awoA7 GLY 107 HA2 -0.02 0.08 0.38 -0.51 4.01 3.94 1awoA7 GLY 107 HA3 -0.02 0.07 0.40 -0.51 4.01 3.94 1awoA7 GLN 108 H -0.04 0.30 0.24 -0.55 8.47 8.43 1awoA7 GLN 108 HA -0.07 0.04 0.80 -0.75 4.36 4.39 1awoA7 GLN 108 HB2 -0.04 -0.04 -0.12 -0.04 2.15 1.90 1awoA7 GLN 108 HB3 -0.06 0.01 0.06 -0.04 2.02 1.99 1awoA7 GLN 108 HG2 -0.11 0.03 0.10 -0.04 2.40 2.39 1awoA7 GLN 108 HG3 -0.07 0.00 0.35 -0.04 2.39 2.63 1awoA7 GLN 108 HE21 -0.07 -0.01 -0.03 -0.04 6.97 6.82 1awoA7 GLN 108 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.57 1awoA7 GLY 109 H -0.12 0.41 0.28 -0.55 8.43 8.46 1awoA7 GLY 109 HA2 0.01 -0.01 0.23 -0.51 4.01 3.73 1awoA7 GLY 109 HA3 -0.06 0.19 0.41 -0.51 4.01 4.04 1awoA7 TRP 110 H 0.21 0.14 -0.05 -0.55 7.97 7.72 1awoA7 TRP 110 HA 0.04 0.09 0.79 -0.75 4.62 4.79 1awoA7 TRP 110 HB2 0.01 0.10 0.04 -0.04 3.23 3.35 1awoA7 TRP 110 HB3 0.25 -0.00 -0.04 -0.04 3.23 3.40 1awoA7 TRP 110 HD1 -0.04 -0.01 -0.10 -0.04 7.22 7.03 1awoA7 TRP 110 HE1 -0.02 0.02 -0.07 -0.04 10.20 10.08 1awoA7 TRP 110 HE3 0.35 0.03 -0.25 -0.04 7.59 7.68 1awoA7 TRP 110 HZ2 0.01 0.03 -0.08 -0.04 7.44 7.36 1awoA7 TRP 110 HZ3 0.19 0.00 -0.65 -0.04 7.13 6.63 1awoA7 TRP 110 HH2 0.06 -0.03 -0.10 -0.04 7.19 7.08 1awoA7 VAL 111 H 0.50 0.40 0.18 -0.55 8.24 8.77 1awoA7 VAL 111 HA 0.37 0.12 0.59 -0.75 4.13 4.46 1awoA7 VAL 111 HB 0.04 0.04 -0.44 -0.04 2.12 1.71 1awoA7 VAL 111 HG13 -0.07 -0.02 -0.23 -0.04 0.97 0.61 1awoA7 VAL 111 HG23 0.12 0.03 -0.09 -0.04 0.95 0.97 1awoA7 PRO 112 HA -0.99 0.03 0.71 -0.51 4.44 3.68 1awoA7 PRO 112 HB2 -0.75 -0.12 0.10 -0.04 2.28 1.47 1awoA7 PRO 112 HB3 -2.88 0.11 0.16 -0.04 2.02 -0.64 1awoA7 PRO 112 HG2 -0.74 0.04 0.10 -0.04 2.03 1.39 1awoA7 PRO 112 HG3 -1.05 0.09 0.09 -0.04 2.03 1.12 1awoA7 PRO 112 HD2 -0.07 0.16 0.19 -0.04 3.68 3.92 1awoA7 PRO 112 HD3 0.20 0.17 0.15 -0.04 3.65 4.13 1awoA7 SER 113 H -0.32 0.24 0.23 -0.55 8.46 8.06 1awoA7 SER 113 HA -0.10 0.13 0.44 -0.75 4.49 4.21 1awoA7 SER 113 HB2 -0.03 -0.04 0.04 -0.04 3.95 3.88 1awoA7 SER 113 HB3 0.01 0.09 -0.04 -0.04 3.93 3.95 1awoA7 ASN 114 H -0.20 -0.03 -0.31 -0.55 8.53 7.45 1awoA7 ASN 114 HA -0.03 0.16 0.45 -0.75 4.76 4.59 1awoA7 ASN 114 HB2 -0.09 -0.07 0.10 -0.04 2.88 2.78 1awoA7 ASN 114 HB3 0.12 0.04 -0.09 -0.04 2.79 2.81 1awoA7 ASN 114 HD21 -0.04 -0.04 0.01 -0.04 7.03 6.92 1awoA7 ASN 114 HD22 -0.01 0.02 0.03 -0.04 7.74 7.73 1awoA7 TYR 115 H 0.13 0.20 -0.34 -0.55 8.29 7.72 1awoA7 TYR 115 HA -0.00 0.17 0.78 -0.75 4.56 4.75 1awoA7 TYR 115 HB2 -0.09 0.09 0.05 -0.04 3.06 3.06 1awoA7 TYR 115 HB3 0.03 0.03 0.08 -0.04 2.98 3.07 1awoA7 TYR 115 HD2 -0.11 -0.04 -0.12 -0.04 7.15 6.84 1awoA7 TYR 115 HE2 -0.17 -0.01 -0.02 -0.04 6.85 6.62 1awoA7 ILE 116 H 0.05 0.21 -0.48 -0.55 8.25 7.48 1awoA7 ILE 116 HA 0.09 0.00 1.00 -0.75 4.18 4.52 1awoA7 ILE 116 HB -0.03 -0.06 -0.07 -0.04 1.89 1.69 1awoA7 ILE 116 HG12 0.06 -0.05 -0.47 -0.04 1.49 0.99 1awoA7 ILE 116 HG13 -0.02 -0.03 -0.29 -0.04 1.21 0.83 1awoA7 ILE 116 HG23 0.05 0.00 -0.32 -0.04 0.93 0.63 1awoA7 ILE 116 HD13 0.09 0.03 -0.12 -0.04 0.88 0.84 1awoA7 THR 117 H 0.11 0.70 0.31 -0.55 8.28 8.85 1awoA7 THR 117 HA 0.14 0.17 0.91 -0.75 4.39 4.86 1awoA7 THR 117 HB 0.07 -0.01 -0.02 -0.04 4.32 4.32 1awoA7 THR 117 HG23 0.06 0.02 -0.03 -0.04 1.22 1.23 1awoA7 PRO 118 HA 0.21 0.00 0.56 -0.51 4.44 4.70 1awoA7 PRO 118 HB2 -0.08 -0.01 -0.03 -0.04 2.28 2.13 1awoA7 PRO 118 HB3 0.11 0.01 0.03 -0.04 2.02 2.12 1awoA7 PRO 118 HG2 0.06 0.04 -0.04 -0.04 2.03 2.05 1awoA7 PRO 118 HG3 0.17 0.03 0.02 -0.04 2.03 2.21 1awoA7 PRO 118 HD2 0.10 0.13 0.18 -0.04 3.68 4.04 1awoA7 PRO 118 HD3 0.18 0.17 0.21 -0.04 3.65 4.17 1awoA7 VAL 119 H -0.25 0.20 0.18 -0.55 8.24 7.83 1awoA7 VAL 119 HA -0.03 0.07 0.46 -0.75 4.13 3.88 1awoA7 VAL 119 HB -0.11 0.09 0.17 -0.04 2.12 2.23 1awoA7 VAL 119 HG13 -0.18 0.03 0.15 -0.04 0.97 0.92 1awoA7 VAL 119 HG23 -0.05 0.01 -0.00 -0.04 0.95 0.87 1awoA7 SER 120 H -0.07 0.23 0.04 -0.55 8.46 8.11 1awoA7 SER 120 HA -0.02 0.29 0.59 -0.75 4.49 4.60 1awoA7 SER 120 HB2 -0.02 0.01 0.04 -0.04 3.95 3.95 1awoA7 SER 120 HB3 -0.02 0.11 -0.12 -0.04 3.93 3.86