============================================================================= 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 7.820 -0.003 2.004 -99.200 -91.000 TYR 7 0.840 15.231 12.269 5.783 -99.200 -91.000 PHE 9 1.000 23.153 5.289 0.989 -99.200 -91.000 TYR 30 0.840 10.962 -4.623 3.821 -99.200 -91.000 HIS 32 0.900 14.611 -13.198 5.411 -99.200 -91.000 TRP 36 1.040 20.003 -0.998 8.054 -99.200 -91.000 TRP6 36 1.020 21.415 0.390 6.793 -99.200 -91.000 TRP 47 1.040 22.387 -5.197 2.361 -99.200 -91.000 TRP6 47 1.020 20.348 -5.640 3.437 -99.200 -91.000 TYR 52 0.840 19.891 6.380 4.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA2 SER 64 H -0.17 0.35 0.19 -0.55 8.46 8.28 1awoA2 SER 64 HA -0.14 -0.06 0.14 -0.75 4.49 3.69 1awoA2 SER 64 HB2 -0.08 -0.01 0.02 -0.04 3.95 3.84 1awoA2 SER 64 HB3 -0.12 -0.03 -0.06 -0.04 3.93 3.67 1awoA2 LEU 65 H -0.19 0.08 0.07 -0.55 8.37 7.78 1awoA2 LEU 65 HA -0.68 0.12 0.46 -0.75 4.35 3.49 1awoA2 LEU 65 HB2 -0.11 -0.04 0.09 -0.04 1.64 1.54 1awoA2 LEU 65 HB3 -0.06 0.10 0.13 -0.04 1.64 1.76 1awoA2 LEU 65 HG -0.02 0.04 0.03 -0.04 1.64 1.65 1awoA2 LEU 65 HD13 0.03 0.03 0.04 -0.04 0.93 0.98 1awoA2 LEU 65 HD23 -0.09 -0.04 -0.02 -0.04 0.89 0.70 1awoA2 PHE 66 H 0.07 0.20 0.21 -0.55 8.34 8.27 1awoA2 PHE 66 HA 0.00 0.10 1.07 -0.75 4.62 5.04 1awoA2 PHE 66 HB2 0.02 -0.09 -0.06 -0.04 3.15 2.98 1awoA2 PHE 66 HB3 0.01 0.05 -0.51 -0.04 3.06 2.57 1awoA2 PHE 66 HD2 0.06 0.00 -0.03 -0.04 7.28 7.28 1awoA2 PHE 66 HE2 0.17 0.00 -0.04 -0.04 7.38 7.47 1awoA2 PHE 66 HZ 0.09 -0.01 -0.05 -0.04 7.32 7.31 1awoA2 VAL 67 H 0.10 0.73 0.30 -0.55 8.24 8.82 1awoA2 VAL 67 HA 0.06 0.14 1.02 -0.75 4.13 4.60 1awoA2 VAL 67 HB 0.01 -0.02 0.20 -0.04 2.12 2.27 1awoA2 VAL 67 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 1awoA2 VAL 67 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.85 1awoA2 ALA 68 H 0.01 0.11 0.30 -0.55 8.40 8.27 1awoA2 ALA 68 HA 0.00 0.01 0.54 -0.75 4.34 4.14 1awoA2 ALA 68 HB3 0.01 -0.02 0.13 -0.04 1.41 1.49 1awoA2 LEU 69 H -0.08 0.36 0.34 -0.55 8.37 8.44 1awoA2 LEU 69 HA -0.17 0.14 0.82 -0.75 4.35 4.38 1awoA2 LEU 69 HB2 -0.16 -0.03 -0.56 -0.04 1.64 0.84 1awoA2 LEU 69 HB3 -0.17 0.16 -0.51 -0.04 1.64 1.08 1awoA2 LEU 69 HG -0.90 -0.02 -0.21 -0.04 1.64 0.48 1awoA2 LEU 69 HD13 -0.51 -0.02 -0.12 -0.04 0.93 0.24 1awoA2 LEU 69 HD23 -0.20 0.03 -0.21 -0.04 0.89 0.46 1awoA2 TYR 70 H -0.20 0.35 0.16 -0.55 8.29 8.06 1awoA2 TYR 70 HA -0.14 0.11 0.81 -0.75 4.56 4.59 1awoA2 TYR 70 HB2 -0.43 0.04 0.16 -0.04 3.06 2.79 1awoA2 TYR 70 HB3 -0.33 0.07 0.10 -0.04 2.98 2.77 1awoA2 TYR 70 HD2 -0.12 0.05 0.06 -0.04 7.15 7.10 1awoA2 TYR 70 HE2 -0.05 -0.01 -0.00 -0.04 6.85 6.75 1awoA2 ASP 71 H 0.02 0.07 0.15 -0.55 8.40 8.09 1awoA2 ASP 71 HA -0.01 0.04 0.39 -0.75 4.63 4.30 1awoA2 ASP 71 HB2 -0.00 0.06 -0.01 -0.04 2.71 2.71 1awoA2 ASP 71 HB3 0.03 0.01 0.22 -0.04 2.70 2.92 1awoA2 PHE 72 H 0.17 0.33 0.24 -0.55 8.34 8.53 1awoA2 PHE 72 HA 0.11 0.18 0.89 -0.75 4.62 5.04 1awoA2 PHE 72 HB2 0.08 -0.01 0.11 -0.04 3.15 3.29 1awoA2 PHE 72 HB3 0.09 -0.09 0.13 -0.04 3.06 3.15 1awoA2 PHE 72 HD2 0.20 -0.02 -0.03 -0.04 7.28 7.39 1awoA2 PHE 72 HE2 0.20 -0.07 0.03 -0.04 7.38 7.49 1awoA2 PHE 72 HZ 0.21 -0.02 0.18 -0.04 7.32 7.64 1awoA2 VAL 73 H 0.37 0.22 0.18 -0.55 8.24 8.46 1awoA2 VAL 73 HA 0.17 0.14 0.98 -0.75 4.13 4.67 1awoA2 VAL 73 HB 0.13 -0.00 0.09 -0.04 2.12 2.30 1awoA2 VAL 73 HG13 0.08 -0.01 0.01 -0.04 0.97 1.01 1awoA2 VAL 73 HG23 0.05 0.03 -0.19 -0.04 0.95 0.80 1awoA2 ALA 74 H 0.12 0.09 0.12 -0.55 8.40 8.18 1awoA2 ALA 74 HA 0.10 0.01 0.32 -0.75 4.34 4.02 1awoA2 ALA 74 HB3 0.06 0.01 0.07 -0.04 1.41 1.50 1awoA2 SER 75 H 0.08 0.24 0.21 -0.55 8.46 8.43 1awoA2 SER 75 HA 0.08 0.12 0.66 -0.75 4.49 4.60 1awoA2 SER 75 HB2 0.23 0.12 -0.20 -0.04 3.95 4.06 1awoA2 SER 75 HB3 0.12 0.10 -0.16 -0.04 3.93 3.96 1awoA2 GLY 76 H 0.04 0.05 0.08 -0.55 8.43 8.06 1awoA2 GLY 76 HA2 0.02 0.16 0.74 -0.51 4.01 4.42 1awoA2 GLY 76 HA3 0.02 -0.05 0.36 -0.51 4.01 3.83 1awoA2 ASP 77 H 0.00 0.01 0.10 -0.55 8.40 7.97 1awoA2 ASP 77 HA -0.01 0.04 0.29 -0.75 4.63 4.20 1awoA2 ASP 77 HB2 -0.04 -0.03 0.13 -0.04 2.71 2.72 1awoA2 ASP 77 HB3 -0.03 -0.01 0.13 -0.04 2.70 2.75 1awoA2 ASN 78 H -0.01 0.04 0.13 -0.55 8.53 8.15 1awoA2 ASN 78 HA 0.03 0.06 0.39 -0.75 4.76 4.49 1awoA2 ASN 78 HB2 0.01 -0.04 0.13 -0.04 2.88 2.95 1awoA2 ASN 78 HB3 0.09 0.02 0.05 -0.04 2.79 2.91 1awoA2 ASN 78 HD21 0.01 0.01 0.05 -0.04 7.03 7.06 1awoA2 ASN 78 HD22 0.04 0.04 0.06 -0.04 7.74 7.84 1awoA2 THR 79 H 0.04 0.21 0.28 -0.55 8.28 8.27 1awoA2 THR 79 HA 0.19 0.10 0.73 -0.75 4.39 4.66 1awoA2 THR 79 HB 0.08 0.30 -0.24 -0.04 4.32 4.42 1awoA2 THR 79 HG23 0.08 -0.05 -0.24 -0.04 1.22 0.98 1awoA2 LEU 80 H -0.13 0.28 0.12 -0.55 8.37 8.09 1awoA2 LEU 80 HA -0.22 0.19 0.91 -0.75 4.35 4.47 1awoA2 LEU 80 HB2 0.02 -0.13 -0.21 -0.04 1.64 1.28 1awoA2 LEU 80 HB3 -0.21 0.02 -0.12 -0.04 1.64 1.29 1awoA2 LEU 80 HG -0.06 0.35 -0.36 -0.04 1.64 1.53 1awoA2 LEU 80 HD13 0.01 -0.03 -0.55 -0.04 0.93 0.31 1awoA2 LEU 80 HD23 -0.15 -0.01 -0.42 -0.04 0.89 0.27 1awoA2 SER 81 H -0.26 0.21 0.03 -0.55 8.46 7.89 1awoA2 SER 81 HA -0.48 0.15 0.74 -0.75 4.49 4.15 1awoA2 SER 81 HB2 -0.09 0.00 0.12 -0.04 3.95 3.95 1awoA2 SER 81 HB3 -0.04 0.04 -0.07 -0.04 3.93 3.82 1awoA2 ILE 82 H 0.01 0.24 0.13 -0.55 8.25 8.07 1awoA2 ILE 82 HA 0.00 0.17 0.74 -0.75 4.18 4.34 1awoA2 ILE 82 HB 0.14 0.06 -0.16 -0.04 1.89 1.89 1awoA2 ILE 82 HG12 -0.07 0.09 -0.64 -0.04 1.49 0.83 1awoA2 ILE 82 HG13 -0.19 -0.02 -0.73 -0.04 1.21 0.23 1awoA2 ILE 82 HG23 0.03 0.04 -0.02 -0.04 0.93 0.94 1awoA2 ILE 82 HD13 0.07 0.01 -0.33 -0.04 0.88 0.59 1awoA2 THR 83 H 0.04 0.20 0.12 -0.55 8.28 8.09 1awoA2 THR 83 HA 0.06 0.09 0.96 -0.75 4.39 4.75 1awoA2 THR 83 HB 0.02 0.08 -0.01 -0.04 4.32 4.37 1awoA2 THR 83 HG23 0.03 0.01 0.04 -0.04 1.22 1.26 1awoA2 LYS 84 H 0.02 0.06 0.08 -0.55 8.42 8.02 1awoA2 LYS 84 HA 0.00 0.14 0.26 -0.75 4.32 3.97 1awoA2 LYS 84 HB2 -0.01 0.21 -0.04 -0.04 1.87 1.99 1awoA2 LYS 84 HB3 0.01 -0.09 0.01 -0.04 1.79 1.68 1awoA2 LYS 84 HG2 -0.00 -0.01 -0.09 -0.04 1.46 1.32 1awoA2 LYS 84 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 1awoA2 LYS 84 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 1awoA2 LYS 84 HD3 0.01 -0.17 -0.10 -0.04 1.68 1.38 1awoA2 LYS 84 HE2 0.01 0.01 -0.51 -0.04 2.99 2.46 1awoA2 LYS 84 HE3 0.00 0.01 -0.33 -0.04 2.99 2.63 1awoA2 GLY 85 H -0.01 0.22 0.09 -0.55 8.43 8.19 1awoA2 GLY 85 HA2 -0.00 0.05 0.34 -0.51 4.01 3.89 1awoA2 GLY 85 HA3 -0.00 0.01 0.34 -0.51 4.01 3.85 1awoA2 GLU 86 H 0.01 0.08 -0.33 -0.55 8.60 7.82 1awoA2 GLU 86 HA 0.01 0.18 0.83 -0.75 4.29 4.56 1awoA2 GLU 86 HB2 0.01 0.28 -0.27 -0.04 2.09 2.07 1awoA2 GLU 86 HB3 0.02 0.01 -0.10 -0.04 1.99 1.87 1awoA2 GLU 86 HG2 0.01 -0.07 0.18 -0.04 2.34 2.41 1awoA2 GLU 86 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1awoA2 LYS 87 H 0.01 0.15 0.09 -0.55 8.42 8.11 1awoA2 LYS 87 HA 0.01 0.10 0.44 -0.75 4.32 4.11 1awoA2 LYS 87 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1awoA2 LYS 87 HB3 0.01 -0.05 0.23 -0.04 1.79 1.93 1awoA2 LYS 87 HG2 0.01 0.03 -0.06 -0.04 1.46 1.40 1awoA2 LYS 87 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 1awoA2 LYS 87 HD2 0.00 -0.08 0.10 -0.04 1.69 1.68 1awoA2 LYS 87 HD3 0.00 0.02 0.09 -0.04 1.68 1.75 1awoA2 LYS 87 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1awoA2 LYS 87 HE3 -0.00 0.05 -0.08 -0.04 2.99 2.91 1awoA2 LEU 88 H 0.02 0.67 0.24 -0.55 8.37 8.76 1awoA2 LEU 88 HA 0.03 0.23 0.91 -0.75 4.35 4.76 1awoA2 LEU 88 HB2 0.04 -0.02 -0.27 -0.04 1.64 1.35 1awoA2 LEU 88 HB3 0.04 -0.03 0.07 -0.04 1.64 1.67 1awoA2 LEU 88 HG 0.08 -0.01 -0.17 -0.04 1.64 1.51 1awoA2 LEU 88 HD13 0.13 0.01 -0.18 -0.04 0.93 0.84 1awoA2 LEU 88 HD23 0.07 -0.01 -0.45 -0.04 0.89 0.46 1awoA2 ARG 89 H 0.03 0.31 0.08 -0.55 8.46 8.32 1awoA2 ARG 89 HA 0.06 0.18 0.88 -0.75 4.34 4.71 1awoA2 ARG 89 HB2 0.04 -0.03 -0.09 -0.04 1.90 1.78 1awoA2 ARG 89 HB3 0.06 0.29 0.14 -0.04 1.80 2.25 1awoA2 ARG 89 HG2 0.03 0.04 -0.23 -0.04 1.67 1.47 1awoA2 ARG 89 HG3 0.02 -0.16 -0.42 -0.04 1.67 1.08 1awoA2 ARG 89 HD2 0.01 0.02 -0.09 -0.04 3.22 3.12 1awoA2 ARG 89 HD3 0.01 0.02 -0.10 -0.04 3.22 3.11 1awoA2 VAL 90 H 0.13 0.26 0.05 -0.55 8.24 8.14 1awoA2 VAL 90 HA 0.02 0.07 0.50 -0.75 4.13 3.96 1awoA2 VAL 90 HB 0.22 -0.03 0.14 -0.04 2.12 2.40 1awoA2 VAL 90 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1awoA2 VAL 90 HG23 -0.10 0.00 -0.14 -0.04 0.95 0.67 1awoA2 LEU 91 H 0.00 0.29 0.38 -0.55 8.37 8.49 1awoA2 LEU 91 HA 0.07 0.17 0.88 -0.75 4.35 4.72 1awoA2 LEU 91 HB2 0.00 0.04 0.07 -0.04 1.64 1.71 1awoA2 LEU 91 HB3 -0.00 -0.03 0.08 -0.04 1.64 1.65 1awoA2 LEU 91 HG 0.03 0.03 -0.16 -0.04 1.64 1.50 1awoA2 LEU 91 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.86 1awoA2 LEU 91 HD23 0.02 -0.01 0.06 -0.04 0.89 0.91 1awoA2 GLY 92 H 0.00 0.32 0.16 -0.55 8.43 8.37 1awoA2 GLY 92 HA2 0.03 0.16 0.72 -0.51 4.01 4.42 1awoA2 GLY 92 HA3 -0.11 -0.00 0.31 -0.51 4.01 3.71 1awoA2 TYR 93 H 0.08 0.32 0.20 -0.55 8.29 8.34 1awoA2 TYR 93 HA 0.02 0.10 1.00 -0.75 4.56 4.93 1awoA2 TYR 93 HB2 -0.00 0.03 -0.07 -0.04 3.06 2.98 1awoA2 TYR 93 HB3 0.01 0.01 -0.17 -0.04 2.98 2.79 1awoA2 TYR 93 HD2 0.05 -0.06 -0.25 -0.04 7.15 6.85 1awoA2 TYR 93 HE2 0.05 0.02 -0.09 -0.04 6.85 6.78 1awoA2 ASN 94 H 0.20 0.33 0.27 -0.55 8.53 8.78 1awoA2 ASN 94 HA 0.45 0.12 0.48 -0.75 4.76 5.06 1awoA2 ASN 94 HB2 0.29 0.22 0.37 -0.04 2.88 3.72 1awoA2 ASN 94 HB3 0.23 -0.19 0.20 -0.04 2.79 2.99 1awoA2 ASN 94 HD21 -0.21 0.05 -0.00 -0.04 7.03 6.82 1awoA2 ASN 94 HD22 0.15 0.04 -0.01 -0.04 7.74 7.88 1awoA2 HIS 95 H 0.26 -0.04 -0.03 -0.55 8.41 8.05 1awoA2 HIS 95 HA 0.14 0.12 0.27 -0.75 4.63 4.40 1awoA2 HIS 95 HB2 0.11 -0.09 -0.35 -0.04 3.26 2.90 1awoA2 HIS 95 HB3 0.08 0.00 0.01 -0.04 3.20 3.26 1awoA2 HIS 95 HD2 0.07 -0.05 0.03 -0.04 6.97 6.98 1awoA2 HIS 95 HE1 0.07 -0.04 0.05 -0.04 7.75 7.79 1awoA2 ASN 96 H 0.20 0.10 0.08 -0.55 8.53 8.36 1awoA2 ASN 96 HA 0.11 0.16 0.45 -0.75 4.76 4.72 1awoA2 ASN 96 HB2 0.07 0.10 -0.04 -0.04 2.88 2.97 1awoA2 ASN 96 HB3 0.07 0.05 0.09 -0.04 2.79 2.97 1awoA2 ASN 96 HD21 0.11 0.08 0.07 -0.04 7.03 7.25 1awoA2 ASN 96 HD22 0.08 0.01 0.04 -0.04 7.74 7.83 1awoA2 GLY 97 H 0.15 -0.18 0.03 -0.55 8.43 7.89 1awoA2 GLY 97 HA2 0.18 0.00 0.21 -0.51 4.01 3.89 1awoA2 GLY 97 HA3 0.12 0.30 0.84 -0.51 4.01 4.77 1awoA2 GLU 98 H 0.16 -0.09 0.21 -0.55 8.60 8.34 1awoA2 GLU 98 HA 0.14 0.32 1.07 -0.75 4.29 5.07 1awoA2 GLU 98 HB2 0.11 -0.13 0.15 -0.04 2.09 2.17 1awoA2 GLU 98 HB3 0.21 0.05 0.02 -0.04 1.99 2.23 1awoA2 GLU 98 HG2 0.08 0.04 -0.13 -0.04 2.34 2.29 1awoA2 GLU 98 HG3 0.04 0.02 -0.01 -0.04 2.34 2.34 1awoA2 TRP 99 H 0.32 0.04 0.27 -0.55 7.97 8.05 1awoA2 TRP 99 HA 0.01 0.07 0.97 -0.75 4.62 4.92 1awoA2 TRP 99 HB2 -0.08 -0.05 -0.02 -0.04 3.23 3.04 1awoA2 TRP 99 HB3 0.42 0.17 -0.02 -0.04 3.23 3.76 1awoA2 TRP 99 HD1 -0.07 -0.12 -0.62 -0.04 7.22 6.37 1awoA2 TRP 99 HE1 -0.09 0.04 -0.03 -0.04 10.20 10.08 1awoA2 TRP 99 HE3 0.29 0.01 -0.47 -0.04 7.59 7.38 1awoA2 TRP 99 HZ2 -0.15 0.03 -0.02 -0.04 7.44 7.26 1awoA2 TRP 99 HZ3 0.04 0.13 -0.24 -0.04 7.13 7.01 1awoA2 TRP 99 HH2 -0.22 0.05 -0.02 -0.04 7.19 6.96 1awoA2 CYS 100 H 0.25 0.92 0.34 -0.55 8.50 9.46 1awoA2 CYS 100 HA -0.10 -0.08 0.93 -0.75 4.58 4.57 1awoA2 CYS 100 HB2 -0.30 0.02 -0.08 -0.04 2.97 2.56 1awoA2 CYS 100 HB3 -0.43 0.37 0.14 -0.04 2.97 3.01 1awoA2 GLU 101 H -0.38 0.07 -0.40 -0.55 8.60 7.34 1awoA2 GLU 101 HA -0.83 0.05 0.62 -0.75 4.29 3.37 1awoA2 GLU 101 HB2 -0.84 -0.03 -0.05 -0.04 2.09 1.14 1awoA2 GLU 101 HB3 -0.36 -0.05 -0.02 -0.04 1.99 1.53 1awoA2 GLU 101 HG2 -0.44 0.17 0.00 -0.04 2.34 2.04 1awoA2 GLU 101 HG3 -1.22 -0.02 0.02 -0.04 2.34 1.08 1awoA2 ALA 102 H -0.21 0.43 0.28 -0.55 8.40 8.35 1awoA2 ALA 102 HA -0.05 0.11 0.93 -0.75 4.34 4.56 1awoA2 ALA 102 HB3 0.04 0.01 -0.22 -0.04 1.41 1.20 1awoA2 GLN 103 H -0.01 0.30 0.17 -0.55 8.47 8.38 1awoA2 GLN 103 HA -0.04 0.10 1.00 -0.75 4.36 4.66 1awoA2 GLN 103 HB2 -0.02 -0.03 0.03 -0.04 2.15 2.09 1awoA2 GLN 103 HB3 -0.02 0.14 0.00 -0.04 2.02 2.10 1awoA2 GLN 103 HG2 -0.04 0.04 0.04 -0.04 2.40 2.40 1awoA2 GLN 103 HG3 -0.07 0.11 -0.13 -0.04 2.39 2.26 1awoA2 GLN 103 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.88 1awoA2 GLN 103 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.57 1awoA2 THR 104 H -0.02 0.56 0.01 -0.55 8.28 8.28 1awoA2 THR 104 HA -0.00 0.25 0.85 -0.75 4.39 4.73 1awoA2 THR 104 HB -0.02 0.03 -0.05 -0.04 4.32 4.24 1awoA2 THR 104 HG23 -0.03 0.01 -0.50 -0.04 1.22 0.65 1awoA2 LYS 105 H -0.00 0.16 0.14 -0.55 8.42 8.16 1awoA2 LYS 105 HA -0.00 0.07 0.37 -0.75 4.32 4.01 1awoA2 LYS 105 HB2 -0.00 0.03 0.06 -0.04 1.87 1.92 1awoA2 LYS 105 HB3 -0.00 0.01 0.17 -0.04 1.79 1.93 1awoA2 LYS 105 HG2 -0.01 -0.22 0.07 -0.04 1.46 1.27 1awoA2 LYS 105 HG3 -0.00 0.06 -0.01 -0.04 1.46 1.46 1awoA2 LYS 105 HD2 -0.00 0.03 0.03 -0.04 1.69 1.71 1awoA2 LYS 105 HD3 0.00 -0.00 0.09 -0.04 1.68 1.72 1awoA2 LYS 105 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1awoA2 LYS 105 HE3 0.00 0.02 0.03 -0.04 2.99 2.99 1awoA2 ASN 106 H -0.01 -0.00 -0.49 -0.55 8.53 7.49 1awoA2 ASN 106 HA -0.01 0.24 0.84 -0.75 4.76 5.07 1awoA2 ASN 106 HB2 -0.01 -0.07 0.04 -0.04 2.88 2.80 1awoA2 ASN 106 HB3 -0.01 -0.00 0.20 -0.04 2.79 2.94 1awoA2 ASN 106 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.00 1awoA2 ASN 106 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 1awoA2 GLY 107 H -0.01 0.59 0.06 -0.55 8.43 8.53 1awoA2 GLY 107 HA2 -0.01 0.06 0.34 -0.51 4.01 3.88 1awoA2 GLY 107 HA3 -0.02 0.10 0.51 -0.51 4.01 4.09 1awoA2 GLN 108 H -0.02 0.29 0.23 -0.55 8.47 8.43 1awoA2 GLN 108 HA -0.04 0.06 0.74 -0.75 4.36 4.37 1awoA2 GLN 108 HB2 -0.03 -0.06 -0.11 -0.04 2.15 1.92 1awoA2 GLN 108 HB3 -0.05 -0.00 0.10 -0.04 2.02 2.03 1awoA2 GLN 108 HG2 -0.08 0.08 0.16 -0.04 2.40 2.52 1awoA2 GLN 108 HG3 -0.05 0.05 0.36 -0.04 2.39 2.72 1awoA2 GLN 108 HE21 -0.02 0.00 -0.06 -0.04 6.97 6.85 1awoA2 GLN 108 HE22 -0.02 -0.09 -0.17 -0.04 7.69 7.37 1awoA2 GLY 109 H -0.08 0.43 0.26 -0.55 8.43 8.49 1awoA2 GLY 109 HA2 0.06 0.02 0.23 -0.51 4.01 3.81 1awoA2 GLY 109 HA3 0.03 0.15 0.40 -0.51 4.01 4.07 1awoA2 TRP 110 H 0.32 0.17 -0.03 -0.55 7.97 7.89 1awoA2 TRP 110 HA 0.15 0.12 0.89 -0.75 4.62 5.02 1awoA2 TRP 110 HB2 0.05 0.04 -0.00 -0.04 3.23 3.27 1awoA2 TRP 110 HB3 0.16 0.02 -0.10 -0.04 3.23 3.27 1awoA2 TRP 110 HD1 -0.00 -0.01 -0.13 -0.04 7.22 7.04 1awoA2 TRP 110 HE1 -0.01 0.02 -0.07 -0.04 10.20 10.10 1awoA2 TRP 110 HE3 0.36 0.06 -0.16 -0.04 7.59 7.81 1awoA2 TRP 110 HZ2 0.01 0.06 -0.07 -0.04 7.44 7.39 1awoA2 TRP 110 HZ3 0.15 -0.15 -0.71 -0.04 7.13 6.38 1awoA2 TRP 110 HH2 0.03 -0.03 -0.17 -0.04 7.19 6.97 1awoA2 VAL 111 H 0.66 0.42 0.21 -0.55 8.24 8.98 1awoA2 VAL 111 HA 0.36 0.14 0.65 -0.75 4.13 4.52 1awoA2 VAL 111 HB 0.32 0.05 0.02 -0.04 2.12 2.46 1awoA2 VAL 111 HG13 0.30 0.01 -0.55 -0.04 0.97 0.70 1awoA2 VAL 111 HG23 0.04 0.10 -0.27 -0.04 0.95 0.77 1awoA2 PRO 112 HA -1.54 0.04 0.69 -0.51 4.44 3.11 1awoA2 PRO 112 HB2 -0.93 -0.10 0.06 -0.04 2.28 1.26 1awoA2 PRO 112 HB3 -2.69 0.09 0.13 -0.04 2.02 -0.49 1awoA2 PRO 112 HG2 -1.30 0.06 0.01 -0.04 2.03 0.76 1awoA2 PRO 112 HG3 -1.68 0.09 0.06 -0.04 2.03 0.47 1awoA2 PRO 112 HD2 -0.94 0.16 0.19 -0.04 3.68 3.05 1awoA2 PRO 112 HD3 -1.09 0.18 0.18 -0.04 3.65 2.88 1awoA2 SER 113 H -0.49 0.31 0.26 -0.55 8.46 7.99 1awoA2 SER 113 HA -0.30 0.16 0.48 -0.75 4.49 4.08 1awoA2 SER 113 HB2 -0.20 0.08 -0.07 -0.04 3.95 3.73 1awoA2 SER 113 HB3 -0.30 -0.01 -0.05 -0.04 3.93 3.53 1awoA2 ASN 114 H -0.28 0.05 -0.04 -0.55 8.53 7.71 1awoA2 ASN 114 HA -0.08 0.22 0.53 -0.75 4.76 4.68 1awoA2 ASN 114 HB2 -0.00 0.05 0.15 -0.04 2.88 3.03 1awoA2 ASN 114 HB3 -0.06 0.02 0.10 -0.04 2.79 2.81 1awoA2 ASN 114 HD21 0.01 0.04 -0.08 -0.04 7.03 6.97 1awoA2 ASN 114 HD22 -0.14 -0.01 -0.04 -0.04 7.74 7.50 1awoA2 TYR 115 H -0.10 0.12 -0.98 -0.55 8.29 6.78 1awoA2 TYR 115 HA -0.08 0.13 0.71 -0.75 4.56 4.57 1awoA2 TYR 115 HB2 -0.38 -0.04 -0.00 -0.04 3.06 2.59 1awoA2 TYR 115 HB3 -0.18 0.03 -0.10 -0.04 2.98 2.69 1awoA2 TYR 115 HD2 -0.23 -0.01 -0.09 -0.04 7.15 6.77 1awoA2 TYR 115 HE2 -1.33 -0.03 0.02 -0.04 6.85 5.47 1awoA2 ILE 116 H -0.08 0.30 -0.20 -0.55 8.25 7.72 1awoA2 ILE 116 HA -0.06 -0.06 1.02 -0.75 4.18 4.33 1awoA2 ILE 116 HB 0.02 0.27 0.04 -0.04 1.89 2.18 1awoA2 ILE 116 HG12 -0.17 0.15 -0.11 -0.04 1.49 1.32 1awoA2 ILE 116 HG13 -0.16 -0.08 -0.11 -0.04 1.21 0.81 1awoA2 ILE 116 HG23 0.01 -0.04 -0.29 -0.04 0.93 0.57 1awoA2 ILE 116 HD13 -0.19 -0.06 0.00 -0.04 0.88 0.60 1awoA2 THR 117 H 0.01 0.80 0.20 -0.55 8.28 8.74 1awoA2 THR 117 HA 0.01 0.19 0.86 -0.75 4.39 4.70 1awoA2 THR 117 HB -0.10 0.00 -0.08 -0.04 4.32 4.10 1awoA2 THR 117 HG23 -0.07 -0.03 -0.25 -0.04 1.22 0.83 1awoA2 PRO 118 HA 0.22 0.11 0.59 -0.51 4.44 4.86 1awoA2 PRO 118 HB2 0.06 -0.09 0.06 -0.04 2.28 2.27 1awoA2 PRO 118 HB3 0.33 0.05 0.08 -0.04 2.02 2.44 1awoA2 PRO 118 HG2 0.07 0.13 0.05 -0.04 2.03 2.24 1awoA2 PRO 118 HG3 0.15 0.03 0.07 -0.04 2.03 2.24 1awoA2 PRO 118 HD2 0.04 0.10 0.20 -0.04 3.68 3.98 1awoA2 PRO 118 HD3 0.08 0.18 0.21 -0.04 3.65 4.08 1awoA2 VAL 119 H -0.09 0.41 0.16 -0.55 8.24 8.18 1awoA2 VAL 119 HA -0.02 0.17 0.74 -0.75 4.13 4.27 1awoA2 VAL 119 HB -0.09 0.02 0.03 -0.04 2.12 2.04 1awoA2 VAL 119 HG13 -0.04 -0.02 0.08 -0.04 0.97 0.95 1awoA2 VAL 119 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.68 1awoA2 SER 120 H -0.02 0.11 -0.31 -0.55 8.46 7.71 1awoA2 SER 120 HA -0.02 0.29 0.78 -0.75 4.49 4.79 1awoA2 SER 120 HB2 -0.04 -0.02 -0.02 -0.04 3.95 3.83 1awoA2 SER 120 HB3 -0.01 0.02 0.04 -0.04 3.93 3.93