============================================================================= 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 7.730 3.639 0.563 -99.200 -91.000 TYR 7 0.840 17.941 12.063 -8.494 -99.200 -91.000 PHE 9 1.000 23.836 4.726 -1.709 -99.200 -91.000 TYR 30 0.840 8.999 1.243 7.384 -99.200 -91.000 HIS 32 0.900 12.141 2.043 16.415 -99.200 -91.000 TRP 36 1.040 19.744 8.415 5.692 -99.200 -91.000 TRP6 36 1.020 21.179 7.665 3.992 -99.200 -91.000 TRP 47 1.040 20.900 1.445 7.156 -99.200 -91.000 TRP6 47 1.020 18.852 2.369 7.837 -99.200 -91.000 TYR 52 0.840 20.673 9.834 -3.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awoA17 SER 64 H 0.01 0.36 0.21 -0.55 8.46 8.49 1awoA17 SER 64 HA 0.00 -0.06 0.17 -0.75 4.49 3.86 1awoA17 SER 64 HB2 0.04 0.04 0.09 -0.04 3.95 4.08 1awoA17 SER 64 HB3 0.09 -0.04 0.01 -0.04 3.93 3.95 1awoA17 LEU 65 H 0.01 0.11 0.14 -0.55 8.37 8.08 1awoA17 LEU 65 HA -0.37 0.27 0.94 -0.75 4.35 4.43 1awoA17 LEU 65 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 1awoA17 LEU 65 HB3 -0.10 0.01 0.18 -0.04 1.64 1.69 1awoA17 LEU 65 HG -0.07 0.00 -0.03 -0.04 1.64 1.50 1awoA17 LEU 65 HD13 -0.19 0.06 0.04 -0.04 0.93 0.80 1awoA17 LEU 65 HD23 -0.06 0.02 -0.31 -0.04 0.89 0.50 1awoA17 PHE 66 H -0.13 0.16 0.22 -0.55 8.34 8.04 1awoA17 PHE 66 HA 0.02 0.06 1.01 -0.75 4.62 4.95 1awoA17 PHE 66 HB2 0.04 -0.21 -0.01 -0.04 3.15 2.93 1awoA17 PHE 66 HB3 0.03 0.30 -0.21 -0.04 3.06 3.14 1awoA17 PHE 66 HD2 0.05 0.03 -0.41 -0.04 7.28 6.91 1awoA17 PHE 66 HE2 0.09 0.00 -0.16 -0.04 7.38 7.27 1awoA17 PHE 66 HZ 0.04 0.02 -0.10 -0.04 7.32 7.24 1awoA17 VAL 67 H 0.15 0.89 0.36 -0.55 8.24 9.09 1awoA17 VAL 67 HA 0.08 0.34 1.06 -0.75 4.13 4.86 1awoA17 VAL 67 HB 0.04 0.08 -0.03 -0.04 2.12 2.17 1awoA17 VAL 67 HG13 0.04 0.01 -0.06 -0.04 0.97 0.93 1awoA17 VAL 67 HG23 0.06 0.01 -0.11 -0.04 0.95 0.87 1awoA17 ALA 68 H 0.06 0.25 0.31 -0.55 8.40 8.47 1awoA17 ALA 68 HA 0.09 -0.02 0.61 -0.75 4.34 4.27 1awoA17 ALA 68 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 1awoA17 LEU 69 H 0.07 0.30 0.42 -0.55 8.37 8.62 1awoA17 LEU 69 HA -0.05 0.11 0.79 -0.75 4.35 4.44 1awoA17 LEU 69 HB2 0.04 0.01 0.11 -0.04 1.64 1.77 1awoA17 LEU 69 HB3 0.07 -0.01 0.07 -0.04 1.64 1.73 1awoA17 LEU 69 HG -0.02 0.03 -0.01 -0.04 1.64 1.60 1awoA17 LEU 69 HD13 0.02 0.00 -0.05 -0.04 0.93 0.85 1awoA17 LEU 69 HD23 -0.14 -0.01 0.03 -0.04 0.89 0.72 1awoA17 TYR 70 H 0.14 0.40 0.27 -0.55 8.29 8.55 1awoA17 TYR 70 HA -0.07 0.10 0.84 -0.75 4.56 4.68 1awoA17 TYR 70 HB2 -0.47 0.05 0.20 -0.04 3.06 2.80 1awoA17 TYR 70 HB3 -0.36 0.09 0.11 -0.04 2.98 2.78 1awoA17 TYR 70 HD2 -0.19 -0.01 0.05 -0.04 7.15 6.96 1awoA17 TYR 70 HE2 -0.11 -0.01 0.00 -0.04 6.85 6.70 1awoA17 ASP 71 H 0.14 0.06 0.14 -0.55 8.40 8.19 1awoA17 ASP 71 HA 0.17 0.14 0.36 -0.75 4.63 4.55 1awoA17 ASP 71 HB2 0.14 0.28 0.19 -0.04 2.71 3.28 1awoA17 ASP 71 HB3 0.09 -0.23 0.11 -0.04 2.70 2.64 1awoA17 PHE 72 H 0.29 0.35 0.21 -0.55 8.34 8.64 1awoA17 PHE 72 HA 0.23 0.19 0.98 -0.75 4.62 5.26 1awoA17 PHE 72 HB2 0.14 -0.01 0.02 -0.04 3.15 3.27 1awoA17 PHE 72 HB3 0.10 -0.19 0.30 -0.04 3.06 3.22 1awoA17 PHE 72 HD2 0.08 -0.05 -0.17 -0.04 7.28 7.10 1awoA17 PHE 72 HE2 0.13 -0.01 0.09 -0.04 7.38 7.55 1awoA17 PHE 72 HZ 0.20 0.02 0.05 -0.04 7.32 7.55 1awoA17 VAL 73 H -0.03 0.22 0.16 -0.55 8.24 8.04 1awoA17 VAL 73 HA 0.20 0.19 0.93 -0.75 4.13 4.69 1awoA17 VAL 73 HB 0.10 0.02 -0.11 -0.04 2.12 2.08 1awoA17 VAL 73 HG13 0.01 0.01 -0.09 -0.04 0.97 0.85 1awoA17 VAL 73 HG23 0.08 0.02 -0.04 -0.04 0.95 0.97 1awoA17 ALA 74 H 0.14 0.15 0.07 -0.55 8.40 8.21 1awoA17 ALA 74 HA 0.17 0.03 0.28 -0.75 4.34 4.07 1awoA17 ALA 74 HB3 0.08 0.01 0.12 -0.04 1.41 1.58 1awoA17 SER 75 H 0.32 0.33 0.31 -0.55 8.46 8.88 1awoA17 SER 75 HA 0.08 0.06 0.71 -0.75 4.49 4.59 1awoA17 SER 75 HB2 0.06 0.03 -0.21 -0.04 3.95 3.78 1awoA17 SER 75 HB3 0.05 0.05 0.01 -0.04 3.93 4.00 1awoA17 GLY 76 H 0.05 0.08 0.07 -0.55 8.43 8.09 1awoA17 GLY 76 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 1awoA17 GLY 76 HA3 0.04 0.20 0.63 -0.51 4.01 4.38 1awoA17 ASP 77 H -0.04 0.09 0.11 -0.55 8.40 8.02 1awoA17 ASP 77 HA 0.01 0.12 0.58 -0.75 4.63 4.58 1awoA17 ASP 77 HB2 -0.03 0.00 0.08 -0.04 2.71 2.73 1awoA17 ASP 77 HB3 -0.06 0.01 0.07 -0.04 2.70 2.68 1awoA17 ASN 78 H 0.02 0.11 0.14 -0.55 8.53 8.25 1awoA17 ASN 78 HA 0.03 0.06 0.40 -0.75 4.76 4.49 1awoA17 ASN 78 HB2 0.05 -0.06 -0.07 -0.04 2.88 2.77 1awoA17 ASN 78 HB3 0.14 0.05 0.18 -0.04 2.79 3.11 1awoA17 ASN 78 HD21 0.36 -0.07 0.06 -0.04 7.03 7.35 1awoA17 ASN 78 HD22 0.11 0.02 -0.04 -0.04 7.74 7.79 1awoA17 THR 79 H 0.01 0.08 -0.09 -0.55 8.28 7.73 1awoA17 THR 79 HA -0.04 0.17 0.90 -0.75 4.39 4.66 1awoA17 THR 79 HB 0.08 0.09 -0.38 -0.04 4.32 4.07 1awoA17 THR 79 HG23 -0.11 -0.09 -0.27 -0.04 1.22 0.71 1awoA17 LEU 80 H -0.86 0.32 0.06 -0.55 8.37 7.35 1awoA17 LEU 80 HA -0.16 0.14 0.72 -0.75 4.35 4.30 1awoA17 LEU 80 HB2 -0.16 -0.05 -0.48 -0.04 1.64 0.92 1awoA17 LEU 80 HB3 -0.22 0.02 -0.20 -0.04 1.64 1.21 1awoA17 LEU 80 HG -0.07 0.11 -0.27 -0.04 1.64 1.36 1awoA17 LEU 80 HD13 -0.06 -0.02 -0.53 -0.04 0.93 0.27 1awoA17 LEU 80 HD23 -0.05 -0.00 -0.40 -0.04 0.89 0.39 1awoA17 SER 81 H -0.06 0.18 -0.03 -0.55 8.46 8.00 1awoA17 SER 81 HA 0.13 0.14 0.63 -0.75 4.49 4.64 1awoA17 SER 81 HB2 0.04 -0.02 0.09 -0.04 3.95 4.03 1awoA17 SER 81 HB3 0.11 0.13 -0.01 -0.04 3.93 4.11 1awoA17 ILE 82 H 0.19 0.14 0.22 -0.55 8.25 8.25 1awoA17 ILE 82 HA 0.06 0.19 0.86 -0.75 4.18 4.54 1awoA17 ILE 82 HB 0.09 0.12 -0.06 -0.04 1.89 2.00 1awoA17 ILE 82 HG12 0.17 -0.04 -0.03 -0.04 1.49 1.55 1awoA17 ILE 82 HG13 0.12 0.05 -0.18 -0.04 1.21 1.17 1awoA17 ILE 82 HG23 0.03 0.02 -0.08 -0.04 0.93 0.85 1awoA17 ILE 82 HD13 -0.05 0.07 -0.60 -0.04 0.88 0.26 1awoA17 THR 83 H 0.06 0.18 0.13 -0.55 8.28 8.10 1awoA17 THR 83 HA 0.07 0.12 0.96 -0.75 4.39 4.78 1awoA17 THR 83 HB 0.03 0.11 -0.01 -0.04 4.32 4.42 1awoA17 THR 83 HG23 0.03 -0.01 0.02 -0.04 1.22 1.22 1awoA17 LYS 84 H 0.04 0.05 0.08 -0.55 8.42 8.04 1awoA17 LYS 84 HA 0.02 0.17 0.14 -0.75 4.32 3.90 1awoA17 LYS 84 HB2 -0.07 0.16 0.16 -0.04 1.87 2.08 1awoA17 LYS 84 HB3 -0.01 -0.10 0.10 -0.04 1.79 1.74 1awoA17 LYS 84 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.39 1awoA17 LYS 84 HG3 -0.01 -0.01 -0.25 -0.04 1.46 1.16 1awoA17 LYS 84 HD2 -0.09 0.06 0.05 -0.04 1.69 1.67 1awoA17 LYS 84 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.56 1awoA17 LYS 84 HE2 -0.02 0.00 -0.31 -0.04 2.99 2.62 1awoA17 LYS 84 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 1awoA17 GLY 85 H -0.03 0.25 0.13 -0.55 8.43 8.23 1awoA17 GLY 85 HA2 -0.01 0.06 0.34 -0.51 4.01 3.88 1awoA17 GLY 85 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 1awoA17 GLU 86 H 0.02 0.12 -0.39 -0.55 8.60 7.80 1awoA17 GLU 86 HA 0.01 0.16 0.98 -0.75 4.29 4.69 1awoA17 GLU 86 HB2 0.02 0.29 -0.15 -0.04 2.09 2.21 1awoA17 GLU 86 HB3 0.03 -0.05 -0.07 -0.04 1.99 1.86 1awoA17 GLU 86 HG2 0.01 -0.17 0.16 -0.04 2.34 2.29 1awoA17 GLU 86 HG3 0.02 -0.00 0.03 -0.04 2.34 2.35 1awoA17 LYS 87 H 0.01 0.14 0.11 -0.55 8.42 8.13 1awoA17 LYS 87 HA 0.01 0.08 0.50 -0.75 4.32 4.16 1awoA17 LYS 87 HB2 0.01 0.03 0.11 -0.04 1.87 1.97 1awoA17 LYS 87 HB3 0.00 -0.03 0.23 -0.04 1.79 1.95 1awoA17 LYS 87 HG2 0.00 0.03 -0.16 -0.04 1.46 1.30 1awoA17 LYS 87 HG3 0.00 0.01 0.01 -0.04 1.46 1.43 1awoA17 LYS 87 HD2 -0.00 -0.03 0.10 -0.04 1.69 1.72 1awoA17 LYS 87 HD3 -0.00 -0.01 0.03 -0.04 1.68 1.65 1awoA17 LYS 87 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1awoA17 LYS 87 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 1awoA17 LEU 88 H 0.03 0.33 0.33 -0.55 8.37 8.51 1awoA17 LEU 88 HA 0.02 0.17 0.88 -0.75 4.35 4.66 1awoA17 LEU 88 HB2 0.04 -0.00 -0.29 -0.04 1.64 1.35 1awoA17 LEU 88 HB3 0.06 -0.04 0.08 -0.04 1.64 1.70 1awoA17 LEU 88 HG 0.03 0.07 -0.13 -0.04 1.64 1.58 1awoA17 LEU 88 HD13 0.07 -0.01 -0.19 -0.04 0.93 0.76 1awoA17 LEU 88 HD23 0.09 -0.02 -0.38 -0.04 0.89 0.54 1awoA17 ARG 89 H 0.01 0.28 0.14 -0.55 8.46 8.34 1awoA17 ARG 89 HA 0.06 0.27 0.93 -0.75 4.34 4.86 1awoA17 ARG 89 HB2 -0.04 -0.01 -0.00 -0.04 1.90 1.81 1awoA17 ARG 89 HB3 -0.02 -0.02 0.18 -0.04 1.80 1.90 1awoA17 ARG 89 HG2 0.02 0.04 -0.44 -0.04 1.67 1.25 1awoA17 ARG 89 HG3 -0.00 -0.05 -0.12 -0.04 1.67 1.46 1awoA17 ARG 89 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.11 1awoA17 ARG 89 HD3 0.01 0.01 -0.08 -0.04 3.22 3.12 1awoA17 VAL 90 H 0.08 0.09 0.04 -0.55 8.24 7.90 1awoA17 VAL 90 HA -0.01 0.03 0.58 -0.75 4.13 3.97 1awoA17 VAL 90 HB 0.26 -0.07 0.02 -0.04 2.12 2.29 1awoA17 VAL 90 HG13 0.07 -0.02 -0.22 -0.04 0.97 0.77 1awoA17 VAL 90 HG23 0.18 -0.00 -0.27 -0.04 0.95 0.81 1awoA17 LEU 91 H -0.13 0.24 0.38 -0.55 8.37 8.31 1awoA17 LEU 91 HA -0.18 0.20 0.93 -0.75 4.35 4.55 1awoA17 LEU 91 HB2 -0.13 -0.06 0.12 -0.04 1.64 1.53 1awoA17 LEU 91 HB3 -0.16 -0.01 -0.03 -0.04 1.64 1.40 1awoA17 LEU 91 HG -0.10 0.06 -0.07 -0.04 1.64 1.49 1awoA17 LEU 91 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1awoA17 LEU 91 HD23 -0.11 -0.00 0.03 -0.04 0.89 0.77 1awoA17 GLY 92 H -0.25 0.32 0.27 -0.55 8.43 8.23 1awoA17 GLY 92 HA2 -0.81 0.20 0.85 -0.51 4.01 3.74 1awoA17 GLY 92 HA3 -0.39 0.02 0.31 -0.51 4.01 3.44 1awoA17 TYR 93 H -0.79 0.25 0.20 -0.55 8.29 7.39 1awoA17 TYR 93 HA 0.09 -0.07 1.11 -0.75 4.56 4.94 1awoA17 TYR 93 HB2 0.13 0.15 0.08 -0.04 3.06 3.39 1awoA17 TYR 93 HB3 0.15 0.00 0.07 -0.04 2.98 3.16 1awoA17 TYR 93 HD2 0.08 0.07 -0.12 -0.04 7.15 7.14 1awoA17 TYR 93 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.77 1awoA17 ASN 94 H 0.46 0.38 0.31 -0.55 8.53 9.13 1awoA17 ASN 94 HA 0.55 0.12 0.45 -0.75 4.76 5.12 1awoA17 ASN 94 HB2 0.40 0.25 0.31 -0.04 2.88 3.81 1awoA17 ASN 94 HB3 0.27 -0.22 0.11 -0.04 2.79 2.91 1awoA17 ASN 94 HD21 -0.09 0.10 0.05 -0.04 7.03 7.05 1awoA17 ASN 94 HD22 0.22 -0.17 0.17 -0.04 7.74 7.92 1awoA17 HIS 95 H 0.31 0.01 0.17 -0.55 8.41 8.36 1awoA17 HIS 95 HA 0.15 0.25 0.67 -0.75 4.63 4.94 1awoA17 HIS 95 HB2 0.12 -0.03 0.16 -0.04 3.26 3.46 1awoA17 HIS 95 HB3 0.08 -0.02 0.09 -0.04 3.20 3.31 1awoA17 HIS 95 HD2 0.07 -0.02 0.01 -0.04 6.97 6.99 1awoA17 HIS 95 HE1 0.05 0.01 0.01 -0.04 7.75 7.78 1awoA17 ASN 96 H 0.19 -0.03 0.12 -0.55 8.53 8.26 1awoA17 ASN 96 HA 0.10 0.15 0.42 -0.75 4.76 4.67 1awoA17 ASN 96 HB2 0.06 0.11 -0.07 -0.04 2.88 2.94 1awoA17 ASN 96 HB3 0.06 0.04 0.09 -0.04 2.79 2.94 1awoA17 ASN 96 HD21 0.06 0.16 -0.15 -0.04 7.03 7.06 1awoA17 ASN 96 HD22 0.06 -0.04 -0.01 -0.04 7.74 7.71 1awoA17 GLY 97 H 0.15 -0.19 -0.08 -0.55 8.43 7.77 1awoA17 GLY 97 HA2 0.15 0.03 0.15 -0.51 4.01 3.83 1awoA17 GLY 97 HA3 0.09 0.30 0.83 -0.51 4.01 4.72 1awoA17 GLU 98 H 0.22 -0.10 0.20 -0.55 8.60 8.37 1awoA17 GLU 98 HA 0.16 0.32 1.05 -0.75 4.29 5.06 1awoA17 GLU 98 HB2 0.13 -0.13 0.14 -0.04 2.09 2.18 1awoA17 GLU 98 HB3 0.29 0.04 0.00 -0.04 1.99 2.28 1awoA17 GLU 98 HG2 0.12 0.06 0.04 -0.04 2.34 2.52 1awoA17 GLU 98 HG3 0.09 0.06 -0.23 -0.04 2.34 2.21 1awoA17 TRP 99 H 0.39 -0.03 0.26 -0.55 7.97 8.04 1awoA17 TRP 99 HA 0.18 0.13 1.02 -0.75 4.62 5.19 1awoA17 TRP 99 HB2 -0.19 -0.06 0.04 -0.04 3.23 2.98 1awoA17 TRP 99 HB3 0.42 0.11 0.06 -0.04 3.23 3.78 1awoA17 TRP 99 HD1 -0.02 -0.10 -0.48 -0.04 7.22 6.58 1awoA17 TRP 99 HE1 -0.04 0.04 -0.02 -0.04 10.20 10.14 1awoA17 TRP 99 HE3 0.37 -0.03 -0.30 -0.04 7.59 7.59 1awoA17 TRP 99 HZ2 -0.08 0.02 -0.00 -0.04 7.44 7.35 1awoA17 TRP 99 HZ3 0.29 0.10 -0.17 -0.04 7.13 7.31 1awoA17 TRP 99 HH2 -0.06 0.07 -0.00 -0.04 7.19 7.15 1awoA17 CYS 100 H 0.58 0.77 0.38 -0.55 8.50 9.68 1awoA17 CYS 100 HA 0.41 -0.05 1.05 -0.75 4.58 5.23 1awoA17 CYS 100 HB2 0.24 0.13 -0.04 -0.04 2.97 3.26 1awoA17 CYS 100 HB3 0.31 -0.01 -0.03 -0.04 2.97 3.19 1awoA17 GLU 101 H -0.17 0.52 0.37 -0.55 8.60 8.77 1awoA17 GLU 101 HA -0.46 0.08 0.90 -0.75 4.29 4.06 1awoA17 GLU 101 HB2 -1.09 -0.07 -0.07 -0.04 2.09 0.81 1awoA17 GLU 101 HB3 -0.46 -0.09 0.03 -0.04 1.99 1.43 1awoA17 GLU 101 HG2 -0.45 0.16 0.02 -0.04 2.34 2.02 1awoA17 GLU 101 HG3 -1.21 -0.04 -0.06 -0.04 2.34 0.99 1awoA17 ALA 102 H -0.15 0.53 0.31 -0.55 8.40 8.55 1awoA17 ALA 102 HA -0.08 -0.01 0.96 -0.75 4.34 4.46 1awoA17 ALA 102 HB3 0.03 0.02 -0.25 -0.04 1.41 1.17 1awoA17 GLN 103 H -0.06 0.33 0.22 -0.55 8.47 8.41 1awoA17 GLN 103 HA -0.07 0.12 1.16 -0.75 4.36 4.82 1awoA17 GLN 103 HB2 -0.09 -0.04 -0.02 -0.04 2.15 1.95 1awoA17 GLN 103 HB3 -0.07 -0.00 0.10 -0.04 2.02 2.01 1awoA17 GLN 103 HG2 -0.05 0.03 -0.22 -0.04 2.40 2.12 1awoA17 GLN 103 HG3 -0.06 0.12 0.14 -0.04 2.39 2.56 1awoA17 GLN 103 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.79 1awoA17 GLN 103 HE22 -0.06 -0.02 -0.04 -0.04 7.69 7.52 1awoA17 THR 104 H -0.04 0.72 0.39 -0.55 8.28 8.81 1awoA17 THR 104 HA -0.02 0.24 0.96 -0.75 4.39 4.82 1awoA17 THR 104 HB -0.01 -0.09 0.09 -0.04 4.32 4.27 1awoA17 THR 104 HG23 -0.01 -0.00 -0.39 -0.04 1.22 0.77 1awoA17 LYS 105 H -0.01 0.19 0.20 -0.55 8.42 8.24 1awoA17 LYS 105 HA -0.02 0.16 0.54 -0.75 4.32 4.25 1awoA17 LYS 105 HB2 -0.01 0.01 0.17 -0.04 1.87 2.00 1awoA17 LYS 105 HB3 -0.01 0.02 0.03 -0.04 1.79 1.79 1awoA17 LYS 105 HG2 -0.01 0.02 0.08 -0.04 1.46 1.51 1awoA17 LYS 105 HG3 -0.01 0.00 0.06 -0.04 1.46 1.47 1awoA17 LYS 105 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1awoA17 LYS 105 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 1awoA17 LYS 105 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.97 1awoA17 LYS 105 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.97 1awoA17 ASN 106 H -0.01 -0.02 -0.18 -0.55 8.53 7.78 1awoA17 ASN 106 HA -0.01 0.16 0.57 -0.75 4.76 4.72 1awoA17 ASN 106 HB2 -0.01 0.02 -0.11 -0.04 2.88 2.73 1awoA17 ASN 106 HB3 -0.00 0.03 0.08 -0.04 2.79 2.86 1awoA17 ASN 106 HD21 0.00 0.05 -0.01 -0.04 7.03 7.03 1awoA17 ASN 106 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 1awoA17 GLY 107 H -0.02 0.14 -0.45 -0.55 8.43 7.55 1awoA17 GLY 107 HA2 -0.03 0.08 0.22 -0.51 4.01 3.77 1awoA17 GLY 107 HA3 -0.03 0.08 0.55 -0.51 4.01 4.10 1awoA17 GLN 108 H -0.04 0.32 0.20 -0.55 8.47 8.40 1awoA17 GLN 108 HA -0.06 0.05 0.79 -0.75 4.36 4.38 1awoA17 GLN 108 HB2 -0.06 -0.01 -0.21 -0.04 2.15 1.83 1awoA17 GLN 108 HB3 -0.07 -0.00 -0.05 -0.04 2.02 1.86 1awoA17 GLN 108 HG2 -0.11 0.30 0.38 -0.04 2.40 2.93 1awoA17 GLN 108 HG3 -0.08 -0.05 0.13 -0.04 2.39 2.34 1awoA17 GLN 108 HE21 -0.16 -0.04 -0.26 -0.04 6.97 6.48 1awoA17 GLN 108 HE22 -0.19 -0.04 -0.11 -0.04 7.69 7.32 1awoA17 GLY 109 H -0.10 0.59 0.30 -0.55 8.43 8.67 1awoA17 GLY 109 HA2 -0.02 0.03 0.27 -0.51 4.01 3.78 1awoA17 GLY 109 HA3 -0.05 0.06 0.13 -0.51 4.01 3.64 1awoA17 TRP 110 H 0.24 0.36 0.19 -0.55 7.97 8.21 1awoA17 TRP 110 HA 0.13 0.07 0.78 -0.75 4.62 4.84 1awoA17 TRP 110 HB2 0.04 0.24 0.20 -0.04 3.23 3.66 1awoA17 TRP 110 HB3 0.28 -0.05 0.04 -0.04 3.23 3.47 1awoA17 TRP 110 HD1 -0.02 0.08 0.00 -0.04 7.22 7.24 1awoA17 TRP 110 HE1 -0.00 0.00 -0.06 -0.04 10.20 10.10 1awoA17 TRP 110 HE3 0.44 0.06 -0.12 -0.04 7.59 7.92 1awoA17 TRP 110 HZ2 0.04 0.02 -0.08 -0.04 7.44 7.38 1awoA17 TRP 110 HZ3 0.28 -0.09 -0.78 -0.04 7.13 6.50 1awoA17 TRP 110 HH2 0.12 -0.07 -0.19 -0.04 7.19 7.01 1awoA17 VAL 111 H 0.89 0.36 0.27 -0.55 8.24 9.21 1awoA17 VAL 111 HA 0.59 0.12 0.59 -0.75 4.13 4.67 1awoA17 VAL 111 HB 0.19 0.06 -0.37 -0.04 2.12 1.96 1awoA17 VAL 111 HG13 0.15 -0.04 -0.23 -0.04 0.97 0.81 1awoA17 VAL 111 HG23 0.28 0.01 -0.08 -0.04 0.95 1.12 1awoA17 PRO 112 HA -1.47 0.03 0.71 -0.51 4.44 3.20 1awoA17 PRO 112 HB2 -0.77 -0.08 0.04 -0.04 2.28 1.42 1awoA17 PRO 112 HB3 -2.64 0.08 0.14 -0.04 2.02 -0.44 1awoA17 PRO 112 HG2 -0.96 0.05 0.05 -0.04 2.03 1.13 1awoA17 PRO 112 HG3 -1.02 0.10 0.07 -0.04 2.03 1.13 1awoA17 PRO 112 HD2 -0.09 0.15 0.19 -0.04 3.68 3.89 1awoA17 PRO 112 HD3 0.15 0.18 0.17 -0.04 3.65 4.11 1awoA17 SER 113 H -0.38 0.25 0.29 -0.55 8.46 8.07 1awoA17 SER 113 HA -0.04 0.16 0.51 -0.75 4.49 4.37 1awoA17 SER 113 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.90 1awoA17 SER 113 HB3 -0.08 0.04 0.04 -0.04 3.93 3.90 1awoA17 ASN 114 H -0.22 0.03 -0.09 -0.55 8.53 7.70 1awoA17 ASN 114 HA -0.06 0.16 0.42 -0.75 4.76 4.53 1awoA17 ASN 114 HB2 -0.04 0.04 0.09 -0.04 2.88 2.93 1awoA17 ASN 114 HB3 -0.06 0.02 0.10 -0.04 2.79 2.81 1awoA17 ASN 114 HD21 0.14 0.05 -0.14 -0.04 7.03 7.04 1awoA17 ASN 114 HD22 -0.12 -0.01 -0.05 -0.04 7.74 7.52 1awoA17 TYR 115 H 0.02 0.14 -0.88 -0.55 8.29 7.02 1awoA17 TYR 115 HA -0.04 0.16 0.86 -0.75 4.56 4.78 1awoA17 TYR 115 HB2 -0.19 0.01 0.03 -0.04 3.06 2.87 1awoA17 TYR 115 HB3 -0.00 0.02 -0.07 -0.04 2.98 2.89 1awoA17 TYR 115 HD2 -0.12 -0.03 -0.26 -0.04 7.15 6.71 1awoA17 TYR 115 HE2 -0.20 0.09 0.04 -0.04 6.85 6.74 1awoA17 ILE 116 H 0.04 0.19 -0.05 -0.55 8.25 7.88 1awoA17 ILE 116 HA 0.08 -0.02 1.06 -0.75 4.18 4.55 1awoA17 ILE 116 HB 0.10 -0.03 -0.05 -0.04 1.89 1.86 1awoA17 ILE 116 HG12 0.16 -0.05 -0.41 -0.04 1.49 1.15 1awoA17 ILE 116 HG13 0.15 -0.03 -0.24 -0.04 1.21 1.05 1awoA17 ILE 116 HG23 0.14 0.03 -0.29 -0.04 0.93 0.78 1awoA17 ILE 116 HD13 0.16 0.02 -0.11 -0.04 0.88 0.92 1awoA17 THR 117 H 0.03 0.52 0.33 -0.55 8.28 8.61 1awoA17 THR 117 HA -0.14 0.19 0.95 -0.75 4.39 4.64 1awoA17 THR 117 HB -0.05 -0.00 0.00 -0.04 4.32 4.23 1awoA17 THR 117 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1awoA17 PRO 118 HA 0.10 -0.01 0.58 -0.51 4.44 4.60 1awoA17 PRO 118 HB2 -0.02 0.00 -0.04 -0.04 2.28 2.18 1awoA17 PRO 118 HB3 -0.76 0.01 0.00 -0.04 2.02 1.24 1awoA17 PRO 118 HG2 -0.14 0.06 -0.01 -0.04 2.03 1.90 1awoA17 PRO 118 HG3 -0.36 0.03 0.03 -0.04 2.03 1.68 1awoA17 PRO 118 HD2 -0.14 0.12 0.20 -0.04 3.68 3.82 1awoA17 PRO 118 HD3 -0.30 0.16 0.23 -0.04 3.65 3.69 1awoA17 VAL 119 H 0.24 0.28 0.18 -0.55 8.24 8.38 1awoA17 VAL 119 HA 0.06 0.17 0.69 -0.75 4.13 4.29 1awoA17 VAL 119 HB 0.10 -0.03 0.27 -0.04 2.12 2.42 1awoA17 VAL 119 HG13 0.04 0.02 0.00 -0.04 0.97 0.99 1awoA17 VAL 119 HG23 0.10 -0.09 -0.16 -0.04 0.95 0.77 1awoA17 SER 120 H 0.06 0.19 0.06 -0.55 8.46 8.22 1awoA17 SER 120 HA 0.02 0.31 0.75 -0.75 4.49 4.82 1awoA17 SER 120 HB2 0.02 -0.01 -0.12 -0.04 3.95 3.81 1awoA17 SER 120 HB3 0.02 -0.00 0.06 -0.04 3.93 3.97