============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 10 1.040 -13.555 5.832 -5.127 -99.200 -91.000 TRP6 10 1.020 -14.586 4.058 -6.293 -99.200 -91.000 PHE 13 1.000 -4.736 -6.824 -1.885 -99.200 -91.000 PHE 30 1.000 -2.149 3.245 -4.983 -99.200 -91.000 TYR 45 0.840 -3.239 -7.423 3.715 -99.200 -91.000 PHE 47 1.000 -7.131 -3.124 2.026 -99.200 -91.000 HIS 49 0.900 -9.165 3.609 2.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnpA15 GLY 70 HA2 0.02 -0.01 0.14 -0.51 4.01 3.65 2dnpA15 GLY 70 HA3 0.02 -0.11 0.17 -0.51 4.01 3.58 2dnpA15 SER 71 H 0.03 0.04 0.08 -0.55 8.46 8.06 2dnpA15 SER 71 HA 0.02 0.12 0.39 -0.75 4.49 4.26 2dnpA15 SER 71 HB2 0.01 0.09 0.02 -0.04 3.95 4.04 2dnpA15 SER 71 HB3 0.03 0.02 0.13 -0.04 3.93 4.06 2dnpA15 SER 72 H 0.02 -0.02 -0.06 -0.55 8.46 7.86 2dnpA15 SER 72 HA 0.01 -0.04 0.25 -0.75 4.49 3.96 2dnpA15 SER 72 HB2 0.01 0.05 -0.29 -0.04 3.95 3.68 2dnpA15 SER 72 HB3 0.01 0.24 0.23 -0.04 3.93 4.38 2dnpA15 GLY 73 H 0.01 -0.03 -0.22 -0.55 8.43 7.65 2dnpA15 GLY 73 HA2 0.01 0.08 0.46 -0.51 4.01 4.04 2dnpA15 GLY 73 HA3 0.00 0.12 0.25 -0.51 4.01 3.88 2dnpA15 SER 74 H 0.01 0.22 0.10 -0.55 8.46 8.24 2dnpA15 SER 74 HA 0.00 0.15 0.96 -0.75 4.49 4.85 2dnpA15 SER 74 HB2 0.02 -0.01 -0.01 -0.04 3.95 3.90 2dnpA15 SER 74 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 2dnpA15 SER 75 H -0.01 -0.01 0.16 -0.55 8.46 8.05 2dnpA15 SER 75 HA -0.00 0.25 0.95 -0.75 4.49 4.93 2dnpA15 SER 75 HB2 -0.01 0.05 -0.01 -0.04 3.95 3.94 2dnpA15 SER 75 HB3 -0.01 0.05 -0.11 -0.04 3.93 3.82 2dnpA15 GLY 76 H -0.01 -0.05 0.09 -0.55 8.43 7.91 2dnpA15 GLY 76 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 2dnpA15 GLY 76 HA3 -0.01 0.18 0.65 -0.51 4.01 4.33 2dnpA15 ASN 77 H -0.01 0.19 0.22 -0.55 8.53 8.38 2dnpA15 ASN 77 HA -0.02 0.21 0.80 -0.75 4.76 4.98 2dnpA15 ASN 77 HB2 -0.07 -0.10 0.04 -0.04 2.88 2.71 2dnpA15 ASN 77 HB3 -0.12 0.07 0.04 -0.04 2.79 2.74 2dnpA15 ASN 77 HD21 -0.05 -0.10 -0.07 -0.04 7.03 6.77 2dnpA15 ASN 77 HD22 -0.05 0.06 -0.07 -0.04 7.74 7.64 2dnpA15 THR 78 H -0.03 0.27 0.21 -0.55 8.28 8.19 2dnpA15 THR 78 HA 0.06 0.16 0.78 -0.75 4.39 4.64 2dnpA15 THR 78 HB 0.21 0.04 -0.04 -0.04 4.32 4.50 2dnpA15 THR 78 HG23 0.19 -0.02 -0.18 -0.04 1.22 1.17 2dnpA15 TRP 79 H 0.32 0.67 0.32 -0.55 7.97 8.74 2dnpA15 TRP 79 HA -0.03 0.12 0.56 -0.75 4.62 4.52 2dnpA15 TRP 79 HB2 0.01 0.01 0.20 -0.04 3.23 3.41 2dnpA15 TRP 79 HB3 -0.02 -0.05 0.16 -0.04 3.23 3.28 2dnpA15 TRP 79 HD1 0.02 0.26 -0.03 -0.04 7.22 7.43 2dnpA15 TRP 79 HE1 0.01 -0.04 0.04 -0.04 10.20 10.17 2dnpA15 TRP 79 HE3 -0.00 -0.01 0.08 -0.04 7.59 7.62 2dnpA15 TRP 79 HZ2 0.01 -0.02 0.03 -0.04 7.44 7.42 2dnpA15 TRP 79 HZ3 0.01 0.02 0.00 -0.04 7.13 7.11 2dnpA15 TRP 79 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 2dnpA15 LYS 80 H 0.34 0.19 0.21 -0.55 8.42 8.61 2dnpA15 LYS 80 HA -0.25 0.13 0.65 -0.75 4.32 4.09 2dnpA15 LYS 80 HB2 -0.02 0.04 0.07 -0.04 1.87 1.93 2dnpA15 LYS 80 HB3 0.12 -0.02 -0.04 -0.04 1.79 1.81 2dnpA15 LYS 80 HG2 -0.71 -0.06 -0.07 -0.04 1.46 0.58 2dnpA15 LYS 80 HG3 -0.97 0.24 -0.22 -0.04 1.46 0.48 2dnpA15 LYS 80 HD2 -0.09 0.01 -0.06 -0.04 1.69 1.50 2dnpA15 LYS 80 HD3 -0.09 0.01 -0.04 -0.04 1.68 1.52 2dnpA15 LYS 80 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.86 2dnpA15 LYS 80 HE3 0.00 -0.02 -0.07 -0.04 2.99 2.86 2dnpA15 ILE 81 H 0.01 0.40 0.18 -0.55 8.25 8.29 2dnpA15 ILE 81 HA 0.08 0.11 1.07 -0.75 4.18 4.69 2dnpA15 ILE 81 HB -0.30 -0.01 0.15 -0.04 1.89 1.69 2dnpA15 ILE 81 HG12 0.08 -0.01 -0.11 -0.04 1.49 1.40 2dnpA15 ILE 81 HG13 0.04 -0.13 -0.36 -0.04 1.21 0.71 2dnpA15 ILE 81 HG23 0.23 0.04 -0.19 -0.04 0.93 0.97 2dnpA15 ILE 81 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 2dnpA15 PHE 82 H 0.11 0.47 0.25 -0.55 8.34 8.62 2dnpA15 PHE 82 HA -0.62 0.29 0.84 -0.75 4.62 4.37 2dnpA15 PHE 82 HB2 -0.47 -0.03 0.07 -0.04 3.15 2.68 2dnpA15 PHE 82 HB3 -0.15 0.12 0.15 -0.04 3.06 3.14 2dnpA15 PHE 82 HD2 -0.28 0.00 -0.16 -0.04 7.28 6.81 2dnpA15 PHE 82 HE2 -0.19 -0.02 -0.05 -0.04 7.38 7.08 2dnpA15 PHE 82 HZ -0.02 -0.05 -0.05 -0.04 7.32 7.16 2dnpA15 VAL 83 H -0.76 0.39 0.20 -0.55 8.24 7.52 2dnpA15 VAL 83 HA -0.06 0.29 0.95 -0.75 4.13 4.55 2dnpA15 VAL 83 HB -0.13 -0.10 0.06 -0.04 2.12 1.91 2dnpA15 VAL 83 HG13 0.02 0.02 -0.25 -0.04 0.97 0.71 2dnpA15 VAL 83 HG23 0.19 0.03 -0.32 -0.04 0.95 0.81 2dnpA15 GLY 84 H 0.03 0.85 0.24 -0.55 8.43 9.00 2dnpA15 GLY 84 HA2 -0.10 0.13 0.86 -0.51 4.01 4.39 2dnpA15 GLY 84 HA3 0.22 0.04 0.34 -0.51 4.01 4.10 2dnpA15 ASN 85 H 0.08 0.10 0.09 -0.55 8.53 8.25 2dnpA15 ASN 85 HA 0.04 0.01 0.26 -0.75 4.76 4.32 2dnpA15 ASN 85 HB2 0.05 -0.09 -0.15 -0.04 2.88 2.66 2dnpA15 ASN 85 HB3 0.03 0.11 0.17 -0.04 2.79 3.06 2dnpA15 ASN 85 HD21 0.02 -0.03 -0.00 -0.04 7.03 6.98 2dnpA15 ASN 85 HD22 0.04 -0.05 0.01 -0.04 7.74 7.69 2dnpA15 VAL 86 H -0.00 0.24 -0.20 -0.55 8.24 7.73 2dnpA15 VAL 86 HA -0.01 0.01 0.47 -0.75 4.13 3.85 2dnpA15 VAL 86 HB -0.04 0.27 0.11 -0.04 2.12 2.41 2dnpA15 VAL 86 HG13 -0.02 0.00 -0.18 -0.04 0.97 0.73 2dnpA15 VAL 86 HG23 -0.06 0.01 -0.21 -0.04 0.95 0.64 2dnpA15 SER 87 H -0.00 0.18 0.15 -0.55 8.46 8.24 2dnpA15 SER 87 HA 0.00 0.00 0.31 -0.75 4.49 4.05 2dnpA15 SER 87 HB2 -0.00 0.23 0.18 -0.04 3.95 4.32 2dnpA15 SER 87 HB3 -0.00 -0.10 -0.12 -0.04 3.93 3.66 2dnpA15 ALA 88 H -0.00 0.10 0.19 -0.55 8.40 8.14 2dnpA15 ALA 88 HA -0.01 0.23 0.51 -0.75 4.34 4.32 2dnpA15 ALA 88 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 2dnpA15 ALA 89 H -0.00 0.04 -0.15 -0.55 8.40 7.74 2dnpA15 ALA 89 HA -0.00 0.18 0.58 -0.75 4.34 4.35 2dnpA15 ALA 89 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 2dnpA15 CYS 90 H -0.01 0.44 -0.96 -0.55 8.50 7.43 2dnpA15 CYS 90 HA -0.00 0.05 0.77 -0.75 4.58 4.65 2dnpA15 CYS 90 HB2 -0.01 -0.08 -0.12 -0.04 2.97 2.72 2dnpA15 CYS 90 HB3 -0.01 0.20 -0.07 -0.04 2.97 3.04 2dnpA15 THR 91 H -0.00 0.14 0.12 -0.55 8.28 7.99 2dnpA15 THR 91 HA -0.01 0.24 0.82 -0.75 4.39 4.69 2dnpA15 THR 91 HB 0.00 -0.11 0.02 -0.04 4.32 4.18 2dnpA15 THR 91 HG23 -0.00 0.06 -0.06 -0.04 1.22 1.17 2dnpA15 SER 92 H -0.00 0.29 0.13 -0.55 8.46 8.33 2dnpA15 SER 92 HA 0.01 0.08 0.24 -0.75 4.49 4.07 2dnpA15 SER 92 HB2 0.00 0.07 -0.05 -0.04 3.95 3.94 2dnpA15 SER 92 HB3 -0.01 0.08 0.11 -0.04 3.93 4.07 2dnpA15 GLN 93 H 0.01 0.07 -0.42 -0.55 8.47 7.58 2dnpA15 GLN 93 HA 0.02 0.07 0.30 -0.75 4.36 3.99 2dnpA15 GLN 93 HB2 0.01 0.03 0.05 -0.04 2.15 2.19 2dnpA15 GLN 93 HB3 0.01 -0.03 0.00 -0.04 2.02 1.95 2dnpA15 GLN 93 HG2 0.01 0.02 -0.21 -0.04 2.40 2.18 2dnpA15 GLN 93 HG3 0.01 -0.00 -0.00 -0.04 2.39 2.36 2dnpA15 GLN 93 HE21 0.00 0.00 -0.05 -0.04 6.97 6.89 2dnpA15 GLN 93 HE22 0.00 0.02 -0.02 -0.04 7.69 7.65 2dnpA15 GLU 94 H 0.01 0.45 -0.27 -0.55 8.60 8.25 2dnpA15 GLU 94 HA 0.01 0.04 0.41 -0.75 4.29 4.00 2dnpA15 GLU 94 HB2 0.00 -0.06 0.15 -0.04 2.09 2.14 2dnpA15 GLU 94 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 2dnpA15 GLU 94 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.28 2dnpA15 GLU 94 HG3 -0.00 0.02 -0.12 -0.04 2.34 2.20 2dnpA15 LEU 95 H 0.04 0.24 -0.13 -0.55 8.37 7.97 2dnpA15 LEU 95 HA 0.08 0.03 0.29 -0.75 4.35 4.00 2dnpA15 LEU 95 HB2 0.06 -0.01 -0.01 -0.04 1.64 1.65 2dnpA15 LEU 95 HB3 0.10 0.05 -0.00 -0.04 1.64 1.74 2dnpA15 LEU 95 HG 0.49 -0.02 -0.19 -0.04 1.64 1.88 2dnpA15 LEU 95 HD13 0.15 0.00 -0.11 -0.04 0.93 0.94 2dnpA15 LEU 95 HD23 0.05 -0.00 -0.13 -0.04 0.89 0.77 2dnpA15 ARG 96 H 0.08 0.64 -0.18 -0.55 8.46 8.45 2dnpA15 ARG 96 HA 0.15 -0.01 0.26 -0.75 4.34 3.99 2dnpA15 ARG 96 HB2 0.05 0.01 -0.02 -0.04 1.90 1.90 2dnpA15 ARG 96 HB3 0.05 0.07 0.04 -0.04 1.80 1.91 2dnpA15 ARG 96 HG2 0.05 0.01 -0.19 -0.04 1.67 1.50 2dnpA15 ARG 96 HG3 0.05 -0.01 -0.08 -0.04 1.67 1.58 2dnpA15 ARG 96 HD2 0.02 -0.00 -0.07 -0.04 3.22 3.13 2dnpA15 ARG 96 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.11 2dnpA15 SER 97 H 0.05 0.51 -0.23 -0.55 8.46 8.24 2dnpA15 SER 97 HA 0.04 -0.03 0.36 -0.75 4.49 4.10 2dnpA15 SER 97 HB2 0.02 0.21 0.25 -0.04 3.95 4.39 2dnpA15 SER 97 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 2dnpA15 LEU 98 H 0.01 0.51 -0.07 -0.55 8.37 8.28 2dnpA15 LEU 98 HA -0.06 -0.02 0.32 -0.75 4.35 3.84 2dnpA15 LEU 98 HB2 -0.12 0.14 0.14 -0.04 1.64 1.77 2dnpA15 LEU 98 HB3 -0.27 0.00 -0.07 -0.04 1.64 1.26 2dnpA15 LEU 98 HG -0.05 -0.01 0.04 -0.04 1.64 1.57 2dnpA15 LEU 98 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.71 2dnpA15 LEU 98 HD23 -0.09 0.00 -0.02 -0.04 0.89 0.75 2dnpA15 PHE 99 H 0.09 0.50 -0.16 -0.55 8.34 8.22 2dnpA15 PHE 99 HA -0.00 -0.03 0.27 -0.75 4.62 4.10 2dnpA15 PHE 99 HB2 0.02 0.12 0.03 -0.04 3.15 3.27 2dnpA15 PHE 99 HB3 0.02 -0.04 -0.14 -0.04 3.06 2.86 2dnpA15 PHE 99 HD2 0.00 0.12 -0.15 -0.04 7.28 7.22 2dnpA15 PHE 99 HE2 -0.01 -0.04 -0.16 -0.04 7.38 7.13 2dnpA15 PHE 99 HZ -0.01 -0.03 -0.22 -0.04 7.32 7.02 2dnpA15 GLU 100 H 0.13 0.59 -0.30 -0.55 8.60 8.48 2dnpA15 GLU 100 HA 0.08 0.15 0.45 -0.75 4.29 4.22 2dnpA15 GLU 100 HB2 0.06 0.13 0.27 -0.04 2.09 2.51 2dnpA15 GLU 100 HB3 0.04 -0.10 -0.02 -0.04 1.99 1.87 2dnpA15 GLU 100 HG2 0.08 0.01 -0.01 -0.04 2.34 2.37 2dnpA15 GLU 100 HG3 0.05 -0.10 -0.11 -0.04 2.34 2.14 2dnpA15 ARG 101 H 0.02 0.75 0.10 -0.55 8.46 8.78 2dnpA15 ARG 101 HA 0.01 -0.06 0.32 -0.75 4.34 3.86 2dnpA15 ARG 101 HB2 -0.02 0.14 0.11 -0.04 1.90 2.09 2dnpA15 ARG 101 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.67 2dnpA15 ARG 101 HG2 0.00 -0.05 0.03 -0.04 1.67 1.61 2dnpA15 ARG 101 HG3 0.00 0.03 0.00 -0.04 1.67 1.66 2dnpA15 ARG 101 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.10 2dnpA15 ARG 101 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2dnpA15 ARG 102 H -0.00 0.44 -0.48 -0.55 8.46 7.87 2dnpA15 ARG 102 HA -0.02 -0.02 0.43 -0.75 4.34 3.97 2dnpA15 ARG 102 HB2 -0.02 0.15 0.06 -0.04 1.90 2.05 2dnpA15 ARG 102 HB3 -0.01 -0.09 -0.04 -0.04 1.80 1.61 2dnpA15 ARG 102 HG2 -0.09 -0.08 -0.05 -0.04 1.67 1.40 2dnpA15 ARG 102 HG3 -0.05 -0.05 -0.03 -0.04 1.67 1.50 2dnpA15 ARG 102 HD2 -0.05 -0.05 -0.04 -0.04 3.22 3.04 2dnpA15 ARG 102 HD3 -0.14 -0.01 -0.14 -0.04 3.22 2.89 2dnpA15 GLY 103 H 0.04 0.59 -0.26 -0.55 8.43 8.25 2dnpA15 GLY 103 HA2 0.02 -0.05 0.32 -0.51 4.01 3.80 2dnpA15 GLY 103 HA3 0.02 -0.12 0.40 -0.51 4.01 3.80 2dnpA15 ARG 104 H 0.03 -0.02 0.17 -0.55 8.46 8.09 2dnpA15 ARG 104 HA 0.04 0.11 0.44 -0.75 4.34 4.18 2dnpA15 ARG 104 HB2 0.03 0.07 0.14 -0.04 1.90 2.11 2dnpA15 ARG 104 HB3 0.05 -0.20 0.21 -0.04 1.80 1.81 2dnpA15 ARG 104 HG2 0.05 -0.04 -0.02 -0.04 1.67 1.62 2dnpA15 ARG 104 HG3 0.05 -0.06 -0.37 -0.04 1.67 1.26 2dnpA15 ARG 104 HD2 0.04 0.04 -0.10 -0.04 3.22 3.15 2dnpA15 ARG 104 HD3 0.04 0.02 0.05 -0.04 3.22 3.29 2dnpA15 VAL 105 H 0.05 0.19 0.14 -0.55 8.24 8.07 2dnpA15 VAL 105 HA 0.07 0.11 0.97 -0.75 4.13 4.52 2dnpA15 VAL 105 HB 0.06 -0.04 0.07 -0.04 2.12 2.18 2dnpA15 VAL 105 HG13 0.03 -0.03 -0.26 -0.04 0.97 0.67 2dnpA15 VAL 105 HG23 0.12 0.08 -0.49 -0.04 0.95 0.61 2dnpA15 ILE 106 H 0.07 0.14 0.09 -0.55 8.25 8.01 2dnpA15 ILE 106 HA 0.03 0.09 0.51 -0.75 4.18 4.06 2dnpA15 ILE 106 HB 0.07 -0.06 0.04 -0.04 1.89 1.90 2dnpA15 ILE 106 HG12 0.05 0.04 -0.05 -0.04 1.49 1.48 2dnpA15 ILE 106 HG13 0.08 -0.12 -0.07 -0.04 1.21 1.06 2dnpA15 ILE 106 HG23 0.02 0.01 -0.13 -0.04 0.93 0.78 2dnpA15 ILE 106 HD13 0.07 -0.00 -0.08 -0.04 0.88 0.83 2dnpA15 GLU 107 H 0.04 0.16 0.11 -0.55 8.60 8.37 2dnpA15 GLU 107 HA -0.05 0.25 0.91 -0.75 4.29 4.64 2dnpA15 GLU 107 HB2 -0.22 -0.04 0.06 -0.04 2.09 1.85 2dnpA15 GLU 107 HB3 -0.28 -0.01 -0.02 -0.04 1.99 1.64 2dnpA15 GLU 107 HG2 -0.10 0.04 0.00 -0.04 2.34 2.24 2dnpA15 GLU 107 HG3 -0.08 -0.01 -0.20 -0.04 2.34 2.01 2dnpA15 CYS 108 H -0.05 0.20 0.05 -0.55 8.50 8.15 2dnpA15 CYS 108 HA -0.01 0.08 0.74 -0.75 4.58 4.64 2dnpA15 CYS 108 HB2 -0.00 0.15 -0.16 -0.04 2.97 2.91 2dnpA15 CYS 108 HB3 0.00 -0.02 -0.01 -0.04 2.97 2.90 2dnpA15 ASP 109 H 0.03 0.70 0.35 -0.55 8.40 8.94 2dnpA15 ASP 109 HA -0.01 0.19 0.98 -0.75 4.63 5.04 2dnpA15 ASP 109 HB2 0.04 0.02 0.07 -0.04 2.71 2.81 2dnpA15 ASP 109 HB3 0.01 0.02 0.04 -0.04 2.70 2.72 2dnpA15 VAL 110 H -0.02 0.22 0.18 -0.55 8.24 8.08 2dnpA15 VAL 110 HA -0.05 0.04 1.03 -0.75 4.13 4.40 2dnpA15 VAL 110 HB -0.03 -0.06 0.10 -0.04 2.12 2.08 2dnpA15 VAL 110 HG13 -0.07 0.05 -0.15 -0.04 0.97 0.76 2dnpA15 VAL 110 HG23 -0.01 -0.02 -0.21 -0.04 0.95 0.67 2dnpA15 VAL 111 H -0.21 0.36 0.40 -0.55 8.24 8.24 2dnpA15 VAL 111 HA -0.20 0.11 0.79 -0.75 4.13 4.08 2dnpA15 VAL 111 HB -1.50 -0.00 -0.10 -0.04 2.12 0.48 2dnpA15 VAL 111 HG13 -0.43 -0.01 0.08 -0.04 0.97 0.56 2dnpA15 VAL 111 HG23 -0.08 -0.04 -0.28 -0.04 0.95 0.51 2dnpA15 LYS 112 H -0.23 0.06 0.13 -0.55 8.42 7.83 2dnpA15 LYS 112 HA -0.07 0.08 0.36 -0.75 4.32 3.93 2dnpA15 LYS 112 HB2 -0.03 -0.11 0.21 -0.04 1.87 1.89 2dnpA15 LYS 112 HB3 0.00 0.06 0.07 -0.04 1.79 1.89 2dnpA15 LYS 112 HG2 -0.00 0.04 0.07 -0.04 1.46 1.53 2dnpA15 LYS 112 HG3 -0.03 0.00 0.13 -0.04 1.46 1.52 2dnpA15 LYS 112 HD2 0.05 -0.04 0.08 -0.04 1.69 1.74 2dnpA15 LYS 112 HD3 0.05 0.01 0.05 -0.04 1.68 1.75 2dnpA15 LYS 112 HE2 0.04 0.01 0.03 -0.04 2.99 3.02 2dnpA15 LYS 112 HE3 0.01 0.02 0.04 -0.04 2.99 3.03 2dnpA15 ASP 113 H -0.05 -0.10 0.01 -0.55 8.40 7.72 2dnpA15 ASP 113 HA -0.01 0.33 0.91 -0.75 4.63 5.11 2dnpA15 ASP 113 HB2 0.08 -0.07 0.05 -0.04 2.71 2.74 2dnpA15 ASP 113 HB3 0.06 0.03 0.04 -0.04 2.70 2.79 2dnpA15 TYR 114 H -0.01 -0.15 0.03 -0.55 8.29 7.61 2dnpA15 TYR 114 HA -0.30 0.32 0.90 -0.75 4.56 4.72 2dnpA15 TYR 114 HB2 -0.98 0.02 0.09 -0.04 3.06 2.14 2dnpA15 TYR 114 HB3 -0.02 -0.05 0.05 -0.04 2.98 2.92 2dnpA15 TYR 114 HD2 0.05 0.03 -0.05 -0.04 7.15 7.14 2dnpA15 TYR 114 HE2 0.26 0.02 -0.04 -0.04 6.85 7.05 2dnpA15 ALA 115 H -0.59 0.21 0.32 -0.55 8.40 7.80 2dnpA15 ALA 115 HA -0.12 -0.11 0.82 -0.75 4.34 4.18 2dnpA15 ALA 115 HB3 -0.11 0.06 0.07 -0.04 1.41 1.39 2dnpA15 PHE 116 H 0.06 0.63 0.21 -0.55 8.34 8.69 2dnpA15 PHE 116 HA 0.01 0.33 0.83 -0.75 4.62 5.04 2dnpA15 PHE 116 HB2 0.09 -0.06 -0.07 -0.04 3.15 3.06 2dnpA15 PHE 116 HB3 0.20 -0.02 -0.09 -0.04 3.06 3.11 2dnpA15 PHE 116 HD2 0.15 -0.08 -0.25 -0.04 7.28 7.05 2dnpA15 PHE 116 HE2 0.26 -0.02 -0.10 -0.04 7.38 7.48 2dnpA15 PHE 116 HZ 0.19 0.00 -0.06 -0.04 7.32 7.42 2dnpA15 VAL 117 H -0.06 0.69 0.30 -0.55 8.24 8.62 2dnpA15 VAL 117 HA -0.00 0.13 1.04 -0.75 4.13 4.54 2dnpA15 VAL 117 HB -1.12 -0.02 0.08 -0.04 2.12 1.01 2dnpA15 VAL 117 HG13 -0.54 0.02 -0.21 -0.04 0.97 0.21 2dnpA15 VAL 117 HG23 -0.39 0.01 -0.19 -0.04 0.95 0.35 2dnpA15 HIS 118 H 0.21 0.40 0.09 -0.55 8.41 8.56 2dnpA15 HIS 118 HA 0.09 0.14 0.59 -0.75 4.63 4.71 2dnpA15 HIS 118 HB2 0.03 -0.20 0.13 -0.04 3.26 3.18 2dnpA15 HIS 118 HB3 0.07 0.05 0.02 -0.04 3.20 3.30 2dnpA15 HIS 118 HD2 0.07 -0.17 -0.47 -0.04 6.97 6.36 2dnpA15 HIS 118 HE1 -0.03 -0.00 -0.07 -0.04 7.75 7.61 2dnpA15 MET 119 H 0.24 0.12 0.06 -0.55 8.47 8.34 2dnpA15 MET 119 HA 0.12 0.15 0.98 -0.75 4.52 5.01 2dnpA15 MET 119 HB2 0.04 -0.08 -0.07 -0.04 2.15 2.00 2dnpA15 MET 119 HB3 0.05 0.06 -0.00 -0.04 2.03 2.10 2dnpA15 MET 119 HG2 0.07 0.16 -0.21 -0.04 2.63 2.61 2dnpA15 MET 119 HG3 0.01 -0.07 -0.44 -0.04 2.56 2.02 2dnpA15 MET 119 HE3 0.05 0.09 -0.29 -0.04 2.10 1.91 2dnpA15 GLU 120 H 0.11 0.29 0.09 -0.55 8.60 8.54 2dnpA15 GLU 120 HA 0.23 0.15 0.74 -0.75 4.29 4.66 2dnpA15 GLU 120 HB2 0.10 0.02 0.06 -0.04 2.09 2.23 2dnpA15 GLU 120 HB3 0.09 -0.08 0.18 -0.04 1.99 2.14 2dnpA15 GLU 120 HG2 0.11 -0.03 -0.19 -0.04 2.34 2.19 2dnpA15 GLU 120 HG3 0.10 0.05 0.05 -0.04 2.34 2.49 2dnpA15 LYS 121 H 0.07 0.10 0.14 -0.55 8.42 8.18 2dnpA15 LYS 121 HA 0.09 0.08 0.55 -0.75 4.32 4.29 2dnpA15 LYS 121 HB2 0.00 0.02 0.20 -0.04 1.87 2.05 2dnpA15 LYS 121 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 2dnpA15 LYS 121 HG2 0.05 -0.06 0.12 -0.04 1.46 1.53 2dnpA15 LYS 121 HG3 0.03 0.06 0.12 -0.04 1.46 1.62 2dnpA15 LYS 121 HD2 0.05 -0.02 0.07 -0.04 1.69 1.74 2dnpA15 LYS 121 HD3 0.04 0.05 0.04 -0.04 1.68 1.77 2dnpA15 LYS 121 HE2 0.01 -0.06 0.06 -0.04 2.99 2.95 2dnpA15 LYS 121 HE3 0.02 0.04 0.04 -0.04 2.99 3.05 2dnpA15 GLU 122 H 0.08 0.21 0.25 -0.55 8.60 8.60 2dnpA15 GLU 122 HA -1.06 0.11 0.40 -0.75 4.29 2.98 2dnpA15 GLU 122 HB2 0.36 0.09 0.15 -0.04 2.09 2.64 2dnpA15 GLU 122 HB3 0.04 -0.03 0.19 -0.04 1.99 2.14 2dnpA15 GLU 122 HG2 -0.36 -0.03 -0.30 -0.04 2.34 1.61 2dnpA15 GLU 122 HG3 -0.77 0.02 0.02 -0.04 2.34 1.57 2dnpA15 ALA 123 H -0.08 0.10 -0.01 -0.55 8.40 7.87 2dnpA15 ALA 123 HA -0.10 0.09 0.35 -0.75 4.34 3.92 2dnpA15 ALA 123 HB3 -0.04 0.04 0.06 -0.04 1.41 1.44 2dnpA15 ASP 124 H -0.08 0.00 -0.44 -0.55 8.40 7.33 2dnpA15 ASP 124 HA -0.05 0.14 0.42 -0.75 4.63 4.39 2dnpA15 ASP 124 HB2 -0.04 -0.00 0.07 -0.04 2.71 2.70 2dnpA15 ASP 124 HB3 -0.01 0.15 -0.11 -0.04 2.70 2.70 2dnpA15 ALA 125 H -0.23 0.30 -0.24 -0.55 8.40 7.68 2dnpA15 ALA 125 HA -0.07 0.04 0.28 -0.75 4.34 3.83 2dnpA15 ALA 125 HB3 -0.58 -0.00 0.08 -0.04 1.41 0.88 2dnpA15 LYS 126 H -0.27 0.46 -0.08 -0.55 8.42 7.97 2dnpA15 LYS 126 HA -0.10 0.00 0.41 -0.75 4.32 3.88 2dnpA15 LYS 126 HB2 -0.14 0.07 0.12 -0.04 1.87 1.89 2dnpA15 LYS 126 HB3 -0.08 0.02 -0.03 -0.04 1.79 1.66 2dnpA15 LYS 126 HG2 -0.10 0.02 0.01 -0.04 1.46 1.35 2dnpA15 LYS 126 HG3 -0.13 -0.04 0.03 -0.04 1.46 1.28 2dnpA15 LYS 126 HD2 -0.45 0.04 0.06 -0.04 1.69 1.29 2dnpA15 LYS 126 HD3 -0.24 -0.01 -0.05 -0.04 1.68 1.34 2dnpA15 LYS 126 HE2 -0.27 -0.03 -0.01 -0.04 2.99 2.64 2dnpA15 LYS 126 HE3 -0.76 -0.04 -0.00 -0.04 2.99 2.15 2dnpA15 ALA 127 H -0.09 0.46 -0.09 -0.55 8.40 8.14 2dnpA15 ALA 127 HA -0.04 -0.02 0.35 -0.75 4.34 3.88 2dnpA15 ALA 127 HB3 -0.04 0.04 0.12 -0.04 1.41 1.48 2dnpA15 ALA 128 H -0.04 0.61 -0.44 -0.55 8.40 7.99 2dnpA15 ALA 128 HA -0.07 0.04 0.40 -0.75 4.34 3.95 2dnpA15 ALA 128 HB3 0.01 0.04 0.00 -0.04 1.41 1.43 2dnpA15 ILE 129 H 0.01 0.52 -0.01 -0.55 8.25 8.22 2dnpA15 ILE 129 HA 0.02 -0.06 0.31 -0.75 4.18 3.70 2dnpA15 ILE 129 HB -0.00 0.13 0.12 -0.04 1.89 2.10 2dnpA15 ILE 129 HG12 0.13 -0.08 -0.11 -0.04 1.49 1.39 2dnpA15 ILE 129 HG13 0.06 0.38 0.10 -0.04 1.21 1.71 2dnpA15 ILE 129 HG23 0.03 -0.05 -0.08 -0.04 0.93 0.79 2dnpA15 ILE 129 HD13 0.02 -0.07 -0.09 -0.04 0.88 0.70 2dnpA15 ALA 130 H -0.03 0.43 -0.55 -0.55 8.40 7.70 2dnpA15 ALA 130 HA -0.02 0.08 0.57 -0.75 4.34 4.22 2dnpA15 ALA 130 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 2dnpA15 GLN 131 H -0.05 0.48 0.04 -0.55 8.47 8.39 2dnpA15 GLN 131 HA -0.04 0.07 0.54 -0.75 4.36 4.17 2dnpA15 GLN 131 HB2 -0.07 0.07 0.13 -0.04 2.15 2.24 2dnpA15 GLN 131 HB3 -0.06 -0.06 0.12 -0.04 2.02 1.97 2dnpA15 GLN 131 HG2 -0.04 -0.05 0.03 -0.04 2.40 2.30 2dnpA15 GLN 131 HG3 -0.04 -0.04 0.00 -0.04 2.39 2.28 2dnpA15 GLN 131 HE21 -0.04 0.42 0.10 -0.04 6.97 7.41 2dnpA15 GLN 131 HE22 -0.03 -0.09 -0.06 -0.04 7.69 7.46 2dnpA15 LEU 132 H -0.08 0.15 -0.62 -0.55 8.37 7.28 2dnpA15 LEU 132 HA -0.12 0.13 0.85 -0.75 4.35 4.45 2dnpA15 LEU 132 HB2 -0.17 0.07 -0.06 -0.04 1.64 1.43 2dnpA15 LEU 132 HB3 -0.21 -0.10 -0.14 -0.04 1.64 1.14 2dnpA15 LEU 132 HG -0.30 0.06 -0.25 -0.04 1.64 1.11 2dnpA15 LEU 132 HD13 -1.21 -0.05 -0.24 -0.04 0.93 -0.61 2dnpA15 LEU 132 HD23 -0.28 -0.01 -0.09 -0.04 0.89 0.46 2dnpA15 ASN 133 H -0.04 0.47 0.05 -0.55 8.53 8.46 2dnpA15 ASN 133 HA 0.01 -0.35 0.54 -0.75 4.76 4.20 2dnpA15 ASN 133 HB2 0.01 0.10 0.35 -0.04 2.88 3.30 2dnpA15 ASN 133 HB3 -0.01 0.05 0.38 -0.04 2.79 3.17 2dnpA15 ASN 133 HD21 0.02 0.17 0.21 -0.04 7.03 7.38 2dnpA15 ASN 133 HD22 0.02 -0.13 0.04 -0.04 7.74 7.63 2dnpA15 GLY 134 H -0.00 0.44 0.40 -0.55 8.43 8.73 2dnpA15 GLY 134 HA2 -0.00 -0.06 0.31 -0.51 4.01 3.75 2dnpA15 GLY 134 HA3 -0.01 0.14 0.84 -0.51 4.01 4.47 2dnpA15 LYS 135 H -0.03 0.50 -0.40 -0.55 8.42 7.94 2dnpA15 LYS 135 HA -0.03 -0.09 0.32 -0.75 4.32 3.76 2dnpA15 LYS 135 HB2 -0.06 0.17 0.11 -0.04 1.87 2.06 2dnpA15 LYS 135 HB3 -0.06 0.00 0.16 -0.04 1.79 1.85 2dnpA15 LYS 135 HG2 -0.05 -0.07 -0.26 -0.04 1.46 1.04 2dnpA15 LYS 135 HG3 -0.04 -0.06 -0.01 -0.04 1.46 1.31 2dnpA15 LYS 135 HD2 -0.06 0.15 0.08 -0.04 1.69 1.82 2dnpA15 LYS 135 HD3 -0.09 -0.06 0.01 -0.04 1.68 1.50 2dnpA15 LYS 135 HE2 -0.05 -0.04 -0.00 -0.04 2.99 2.85 2dnpA15 LYS 135 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.85 2dnpA15 GLU 136 H -0.02 0.06 0.18 -0.55 8.60 8.27 2dnpA15 GLU 136 HA -0.01 0.05 0.40 -0.75 4.29 3.97 2dnpA15 GLU 136 HB2 -0.01 0.06 0.09 -0.04 2.09 2.19 2dnpA15 GLU 136 HB3 -0.01 -0.04 0.11 -0.04 1.99 2.01 2dnpA15 GLU 136 HG2 -0.01 -0.19 -0.34 -0.04 2.34 1.76 2dnpA15 GLU 136 HG3 -0.01 0.07 -0.32 -0.04 2.34 2.05 2dnpA15 VAL 137 H -0.01 0.56 0.08 -0.55 8.24 8.32 2dnpA15 VAL 137 HA -0.02 0.09 0.89 -0.75 4.13 4.34 2dnpA15 VAL 137 HB -0.01 0.07 0.19 -0.04 2.12 2.33 2dnpA15 VAL 137 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.79 2dnpA15 VAL 137 HG23 -0.03 0.03 -0.33 -0.04 0.95 0.57 2dnpA15 LYS 138 H -0.01 0.21 0.09 -0.55 8.42 8.15 2dnpA15 LYS 138 HA -0.01 0.06 0.32 -0.75 4.32 3.95 2dnpA15 LYS 138 HB2 -0.00 0.23 0.03 -0.04 1.87 2.09 2dnpA15 LYS 138 HB3 -0.00 -0.03 0.20 -0.04 1.79 1.92 2dnpA15 LYS 138 HG2 -0.01 -0.06 -0.16 -0.04 1.46 1.19 2dnpA15 LYS 138 HG3 -0.00 0.01 -0.20 -0.04 1.46 1.23 2dnpA15 LYS 138 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 2dnpA15 LYS 138 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2dnpA15 LYS 138 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 2dnpA15 LYS 138 HE3 -0.00 0.12 -0.12 -0.04 2.99 2.95 2dnpA15 GLY 139 H -0.01 0.08 -0.30 -0.55 8.43 7.66 2dnpA15 GLY 139 HA2 -0.00 0.01 0.26 -0.51 4.01 3.77 2dnpA15 GLY 139 HA3 -0.00 0.13 0.49 -0.51 4.01 4.12 2dnpA15 LYS 140 H -0.00 0.30 -1.01 -0.55 8.42 7.16 2dnpA15 LYS 140 HA 0.00 0.10 0.82 -0.75 4.32 4.49 2dnpA15 LYS 140 HB2 0.00 0.03 0.13 -0.04 1.87 1.99 2dnpA15 LYS 140 HB3 0.01 0.07 -0.04 -0.04 1.79 1.79 2dnpA15 LYS 140 HG2 0.00 0.01 -0.12 -0.04 1.46 1.32 2dnpA15 LYS 140 HG3 0.00 0.07 0.02 -0.04 1.46 1.51 2dnpA15 LYS 140 HD2 0.01 -0.05 -0.09 -0.04 1.69 1.52 2dnpA15 LYS 140 HD3 0.01 0.03 -0.06 -0.04 1.68 1.61 2dnpA15 LYS 140 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 2dnpA15 LYS 140 HE3 0.01 -0.05 0.01 -0.04 2.99 2.91 2dnpA15 ARG 141 H 0.00 0.13 0.12 -0.55 8.46 8.17 2dnpA15 ARG 141 HA -0.00 0.05 0.51 -0.75 4.34 4.14 2dnpA15 ARG 141 HB2 0.00 -0.10 0.18 -0.04 1.90 1.95 2dnpA15 ARG 141 HB3 0.00 0.10 -0.00 -0.04 1.80 1.86 2dnpA15 ARG 141 HG2 -0.01 0.16 -0.03 -0.04 1.67 1.75 2dnpA15 ARG 141 HG3 -0.00 -0.09 0.01 -0.04 1.67 1.54 2dnpA15 ARG 141 HD2 -0.00 0.06 0.04 -0.04 3.22 3.27 2dnpA15 ARG 141 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.14 2dnpA15 ILE 142 H -0.01 0.28 0.26 -0.55 8.25 8.24 2dnpA15 ILE 142 HA 0.01 0.19 0.44 -0.75 4.18 4.07 2dnpA15 ILE 142 HB 0.00 -0.04 -0.13 -0.04 1.89 1.69 2dnpA15 ILE 142 HG12 -0.02 0.28 0.10 -0.04 1.49 1.80 2dnpA15 ILE 142 HG13 -0.02 -0.11 -0.12 -0.04 1.21 0.93 2dnpA15 ILE 142 HG23 -0.01 0.02 0.01 -0.04 0.93 0.91 2dnpA15 ILE 142 HD13 -0.05 -0.04 -0.13 -0.04 0.88 0.63 2dnpA15 ASN 143 H 0.04 0.58 0.08 -0.55 8.53 8.68 2dnpA15 ASN 143 HA 0.04 0.12 0.91 -0.75 4.76 5.08 2dnpA15 ASN 143 HB2 0.06 0.07 -0.03 -0.04 2.88 2.94 2dnpA15 ASN 143 HB3 0.13 -0.14 0.11 -0.04 2.79 2.85 2dnpA15 ASN 143 HD21 0.03 0.07 -0.07 -0.04 7.03 7.03 2dnpA15 ASN 143 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.68 2dnpA15 VAL 144 H 0.05 0.16 0.14 -0.55 8.24 8.03 2dnpA15 VAL 144 HA 0.14 0.34 1.03 -0.75 4.13 4.89 2dnpA15 VAL 144 HB 0.04 0.01 0.06 -0.04 2.12 2.19 2dnpA15 VAL 144 HG13 0.24 -0.01 -0.13 -0.04 0.97 1.04 2dnpA15 VAL 144 HG23 0.04 0.01 -0.27 -0.04 0.95 0.68 2dnpA15 GLU 145 H 0.18 0.61 0.32 -0.55 8.60 9.17 2dnpA15 GLU 145 HA 0.06 0.09 0.67 -0.75 4.29 4.36 2dnpA15 GLU 145 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 2dnpA15 GLU 145 HB3 0.05 0.08 -0.25 -0.04 1.99 1.83 2dnpA15 GLU 145 HG2 0.14 -0.00 0.04 -0.04 2.34 2.48 2dnpA15 GLU 145 HG3 -0.04 0.10 -0.17 -0.04 2.34 2.18 2dnpA15 LEU 146 H 0.05 0.14 0.17 -0.55 8.37 8.18 2dnpA15 LEU 146 HA 0.10 0.05 0.53 -0.75 4.35 4.27 2dnpA15 LEU 146 HB2 0.04 0.01 0.14 -0.04 1.64 1.79 2dnpA15 LEU 146 HB3 0.07 0.01 0.12 -0.04 1.64 1.79 2dnpA15 LEU 146 HG 0.19 0.01 -0.24 -0.04 1.64 1.57 2dnpA15 LEU 146 HD13 0.17 0.02 0.05 -0.04 0.93 1.13 2dnpA15 LEU 146 HD23 0.17 0.00 -0.03 -0.04 0.89 0.99 2dnpA15 SER 147 H 0.15 0.47 0.37 -0.55 8.46 8.89 2dnpA15 SER 147 HA 0.08 0.16 0.74 -0.75 4.49 4.72 2dnpA15 SER 147 HB2 0.21 -0.08 -0.03 -0.04 3.95 4.00 2dnpA15 SER 147 HB3 0.19 0.07 0.13 -0.04 3.93 4.27 2dnpA15 THR 148 H 0.06 0.42 0.07 -0.55 8.28 8.28 2dnpA15 THR 148 HA 0.05 0.14 0.89 -0.75 4.39 4.71 2dnpA15 THR 148 HB 0.06 0.01 -0.07 -0.04 4.32 4.27 2dnpA15 THR 148 HG23 0.17 0.01 -0.27 -0.04 1.22 1.09 2dnpA15 LYS 149 H 0.01 0.07 0.09 -0.55 8.42 8.04 2dnpA15 LYS 149 HA 0.00 0.25 0.93 -0.75 4.32 4.75 2dnpA15 LYS 149 HB2 -0.00 -0.08 0.13 -0.04 1.87 1.87 2dnpA15 LYS 149 HB3 -0.00 0.03 -0.01 -0.04 1.79 1.76 2dnpA15 LYS 149 HG2 0.01 -0.02 -0.47 -0.04 1.46 0.95 2dnpA15 LYS 149 HG3 0.00 0.00 -0.08 -0.04 1.46 1.34 2dnpA15 LYS 149 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 2dnpA15 LYS 149 HD3 -0.01 0.09 0.01 -0.04 1.68 1.73 2dnpA15 LYS 149 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.88 2dnpA15 LYS 149 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2dnpA15 GLY 150 H -0.00 0.05 0.14 -0.55 8.43 8.06 2dnpA15 GLY 150 HA2 -0.00 0.07 0.45 -0.51 4.01 4.03 2dnpA15 GLY 150 HA3 -0.01 0.03 0.34 -0.51 4.01 3.86 2dnpA15 GLN 151 H 0.00 0.19 0.22 -0.55 8.47 8.33 2dnpA15 GLN 151 HA 0.02 0.08 0.54 -0.75 4.36 4.24 2dnpA15 GLN 151 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 2dnpA15 GLN 151 HB3 0.01 -0.03 0.21 -0.04 2.02 2.16 2dnpA15 GLN 151 HG2 0.01 0.03 -0.11 -0.04 2.40 2.29 2dnpA15 GLN 151 HG3 0.01 0.01 -0.02 -0.04 2.39 2.35 2dnpA15 GLN 151 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2dnpA15 GLN 151 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2dnpA15 LYS 152 H 0.02 0.28 0.22 -0.55 8.42 8.38 2dnpA15 LYS 152 HA 0.01 0.18 0.88 -0.75 4.32 4.63 2dnpA15 LYS 152 HB2 0.00 0.01 -0.04 -0.04 1.87 1.81 2dnpA15 LYS 152 HB3 0.00 -0.00 -0.13 -0.04 1.79 1.62 2dnpA15 LYS 152 HG2 0.02 -0.05 -0.07 -0.04 1.46 1.32 2dnpA15 LYS 152 HG3 0.00 -0.00 -0.10 -0.04 1.46 1.32 2dnpA15 LYS 152 HD2 -0.01 -0.04 -0.00 -0.04 1.69 1.60 2dnpA15 LYS 152 HD3 0.01 0.25 0.16 -0.04 1.68 2.05 2dnpA15 LYS 152 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 2dnpA15 LYS 152 HE3 -0.02 -0.02 0.05 -0.04 2.99 2.96 2dnpA15 LYS 153 H 0.01 0.16 0.07 -0.55 8.42 8.11 2dnpA15 LYS 153 HA 0.02 0.13 0.76 -0.75 4.32 4.47 2dnpA15 LYS 153 HB2 0.01 0.09 0.03 -0.04 1.87 1.96 2dnpA15 LYS 153 HB3 0.01 0.00 0.03 -0.04 1.79 1.79 2dnpA15 LYS 153 HG2 0.01 -0.03 0.18 -0.04 1.46 1.57 2dnpA15 LYS 153 HG3 0.01 0.02 0.06 -0.04 1.46 1.50 2dnpA15 LYS 153 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 2dnpA15 LYS 153 HD3 0.00 0.00 0.06 -0.04 1.68 1.71 2dnpA15 LYS 153 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 2dnpA15 LYS 153 HE3 0.00 0.02 -0.00 -0.04 2.99 2.98 2dnpA15 SER 154 H 0.03 0.19 0.10 -0.55 8.46 8.24 2dnpA15 SER 154 HA 0.02 -0.04 0.34 -0.75 4.49 4.06 2dnpA15 SER 154 HB2 0.04 0.03 0.07 -0.04 3.95 4.05 2dnpA15 SER 154 HB3 0.05 -0.03 0.11 -0.04 3.93 4.03 2dnpA15 GLY 155 H 0.02 0.01 0.18 -0.55 8.43 8.09 2dnpA15 GLY 155 HA2 0.01 0.12 0.58 -0.51 4.01 4.22 2dnpA15 GLY 155 HA3 0.01 0.00 0.38 -0.51 4.01 3.89 2dnpA15 PRO 156 HA 0.01 0.08 0.40 -0.51 4.44 4.42 2dnpA15 PRO 156 HB2 0.01 0.04 0.05 -0.04 2.28 2.33 2dnpA15 PRO 156 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 2dnpA15 PRO 156 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2dnpA15 PRO 156 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2dnpA15 PRO 156 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2dnpA15 PRO 156 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 2dnpA15 SER 157 H 0.01 0.22 0.17 -0.55 8.46 8.32 2dnpA15 SER 157 HA 0.01 0.14 0.59 -0.75 4.49 4.47 2dnpA15 SER 157 HB2 0.02 -0.03 -0.11 -0.04 3.95 3.79 2dnpA15 SER 157 HB3 0.02 0.02 0.04 -0.04 3.93 3.96 2dnpA15 SER 158 H 0.01 0.18 0.11 -0.55 8.46 8.21 2dnpA15 SER 158 HA 0.01 0.01 0.52 -0.75 4.49 4.28 2dnpA15 SER 158 HB2 0.01 -0.00 0.03 -0.04 3.95 3.94 2dnpA15 SER 158 HB3 0.01 0.02 0.11 -0.04 3.93 4.02 2dnpA15 GLY 159 H 0.01 0.13 0.16 -0.55 8.43 8.18 2dnpA15 GLY 159 HA2 0.01 0.13 0.32 -0.51 4.01 3.96 2dnpA15 GLY 159 HA3 0.01 0.08 0.14 -0.51 4.01 3.73