============================================================================= 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 -13.296 5.984 -5.311 -99.200 -91.000 TRP6 10 1.020 -14.310 4.205 -6.482 -99.200 -91.000 PHE 13 1.000 -4.882 -6.776 -1.662 -99.200 -91.000 PHE 30 1.000 -2.336 3.546 -5.099 -99.200 -91.000 TYR 45 0.840 -3.158 -7.439 3.734 -99.200 -91.000 PHE 47 1.000 -7.166 -3.199 2.292 -99.200 -91.000 HIS 49 0.900 -9.193 3.603 2.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnpA20 GLY 70 HA2 -0.00 -0.09 0.16 -0.51 4.01 3.57 2dnpA20 GLY 70 HA3 -0.00 -0.02 0.15 -0.51 4.01 3.62 2dnpA20 SER 71 H -0.01 0.04 0.09 -0.55 8.46 8.04 2dnpA20 SER 71 HA -0.02 0.06 0.38 -0.75 4.49 4.16 2dnpA20 SER 71 HB2 -0.02 0.01 0.06 -0.04 3.95 3.96 2dnpA20 SER 71 HB3 -0.02 -0.02 0.14 -0.04 3.93 3.99 2dnpA20 SER 72 H -0.01 0.00 -0.14 -0.55 8.46 7.76 2dnpA20 SER 72 HA -0.00 0.22 0.93 -0.75 4.49 4.88 2dnpA20 SER 72 HB2 -0.01 -0.05 -0.04 -0.04 3.95 3.82 2dnpA20 SER 72 HB3 -0.01 -0.02 -0.04 -0.04 3.93 3.82 2dnpA20 GLY 73 H -0.01 0.08 0.07 -0.55 8.43 8.02 2dnpA20 GLY 73 HA2 -0.01 -0.06 0.36 -0.51 4.01 3.78 2dnpA20 GLY 73 HA3 -0.01 0.22 0.81 -0.51 4.01 4.52 2dnpA20 SER 74 H -0.02 0.17 0.09 -0.55 8.46 8.15 2dnpA20 SER 74 HA -0.02 0.13 0.61 -0.75 4.49 4.46 2dnpA20 SER 74 HB2 -0.03 0.06 -0.25 -0.04 3.95 3.70 2dnpA20 SER 74 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.86 2dnpA20 SER 75 H -0.02 0.22 -0.00 -0.55 8.46 8.12 2dnpA20 SER 75 HA -0.03 0.17 0.96 -0.75 4.49 4.84 2dnpA20 SER 75 HB2 -0.02 0.02 0.15 -0.04 3.95 4.07 2dnpA20 SER 75 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.94 2dnpA20 GLY 76 H -0.04 0.29 -0.03 -0.55 8.43 8.10 2dnpA20 GLY 76 HA2 -0.01 -0.04 0.35 -0.51 4.01 3.80 2dnpA20 GLY 76 HA3 0.00 0.15 0.41 -0.51 4.01 4.06 2dnpA20 ASN 77 H -0.02 0.06 0.15 -0.55 8.53 8.17 2dnpA20 ASN 77 HA -0.11 0.17 0.67 -0.75 4.76 4.73 2dnpA20 ASN 77 HB2 -0.03 -0.02 0.11 -0.04 2.88 2.89 2dnpA20 ASN 77 HB3 -0.02 -0.04 0.08 -0.04 2.79 2.77 2dnpA20 ASN 77 HD21 -0.02 -0.01 0.01 -0.04 7.03 6.96 2dnpA20 ASN 77 HD22 -0.03 0.00 0.00 -0.04 7.74 7.68 2dnpA20 THR 78 H 0.01 -0.08 0.07 -0.55 8.28 7.74 2dnpA20 THR 78 HA 0.03 0.08 0.47 -0.75 4.39 4.21 2dnpA20 THR 78 HB 0.22 0.04 0.01 -0.04 4.32 4.55 2dnpA20 THR 78 HG23 0.18 -0.02 -0.11 -0.04 1.22 1.23 2dnpA20 TRP 79 H 0.28 0.64 0.36 -0.55 7.97 8.69 2dnpA20 TRP 79 HA -0.03 0.15 0.42 -0.75 4.62 4.40 2dnpA20 TRP 79 HB2 -0.00 -0.02 0.14 -0.04 3.23 3.30 2dnpA20 TRP 79 HB3 -0.03 -0.05 0.07 -0.04 3.23 3.19 2dnpA20 TRP 79 HD1 0.02 0.16 -0.21 -0.04 7.22 7.14 2dnpA20 TRP 79 HE1 0.01 -0.08 0.00 -0.04 10.20 10.09 2dnpA20 TRP 79 HE3 -0.01 -0.07 0.06 -0.04 7.59 7.53 2dnpA20 TRP 79 HZ2 0.01 -0.07 0.00 -0.04 7.44 7.34 2dnpA20 TRP 79 HZ3 0.00 0.16 -0.03 -0.04 7.13 7.22 2dnpA20 TRP 79 HH2 0.01 -0.02 -0.07 -0.04 7.19 7.06 2dnpA20 LYS 80 H 0.34 0.19 0.15 -0.55 8.42 8.53 2dnpA20 LYS 80 HA -0.24 0.16 0.62 -0.75 4.32 4.11 2dnpA20 LYS 80 HB2 -0.02 -0.01 -0.01 -0.04 1.87 1.78 2dnpA20 LYS 80 HB3 0.08 -0.03 -0.08 -0.04 1.79 1.72 2dnpA20 LYS 80 HG2 -0.73 -0.06 -0.12 -0.04 1.46 0.51 2dnpA20 LYS 80 HG3 -1.01 0.28 -0.26 -0.04 1.46 0.43 2dnpA20 LYS 80 HD2 -0.05 0.01 -0.17 -0.04 1.69 1.44 2dnpA20 LYS 80 HD3 -0.08 0.00 -0.17 -0.04 1.68 1.39 2dnpA20 LYS 80 HE2 0.14 -0.04 -0.12 -0.04 2.99 2.93 2dnpA20 LYS 80 HE3 -0.02 -0.01 -0.10 -0.04 2.99 2.81 2dnpA20 ILE 81 H -0.06 0.66 0.19 -0.55 8.25 8.49 2dnpA20 ILE 81 HA 0.05 0.00 1.13 -0.75 4.18 4.61 2dnpA20 ILE 81 HB -0.29 0.02 0.14 -0.04 1.89 1.72 2dnpA20 ILE 81 HG12 0.04 -0.00 -0.15 -0.04 1.49 1.33 2dnpA20 ILE 81 HG13 -0.00 -0.15 -0.33 -0.04 1.21 0.69 2dnpA20 ILE 81 HG23 0.20 0.02 -0.27 -0.04 0.93 0.84 2dnpA20 ILE 81 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.70 2dnpA20 PHE 82 H 0.09 0.38 0.31 -0.55 8.34 8.57 2dnpA20 PHE 82 HA -0.54 0.23 0.82 -0.75 4.62 4.38 2dnpA20 PHE 82 HB2 -0.47 -0.03 0.08 -0.04 3.15 2.69 2dnpA20 PHE 82 HB3 -0.16 0.08 0.13 -0.04 3.06 3.08 2dnpA20 PHE 82 HD2 -0.33 0.01 -0.19 -0.04 7.28 6.73 2dnpA20 PHE 82 HE2 -0.23 -0.03 -0.08 -0.04 7.38 7.00 2dnpA20 PHE 82 HZ -0.05 -0.06 -0.06 -0.04 7.32 7.11 2dnpA20 VAL 83 H -0.71 0.66 0.39 -0.55 8.24 8.03 2dnpA20 VAL 83 HA -0.05 0.34 1.05 -0.75 4.13 4.71 2dnpA20 VAL 83 HB -0.11 -0.09 0.08 -0.04 2.12 1.96 2dnpA20 VAL 83 HG13 0.00 0.00 -0.28 -0.04 0.97 0.66 2dnpA20 VAL 83 HG23 0.18 0.01 -0.29 -0.04 0.95 0.82 2dnpA20 GLY 84 H 0.03 0.83 0.27 -0.55 8.43 9.02 2dnpA20 GLY 84 HA2 -0.09 0.13 0.89 -0.51 4.01 4.44 2dnpA20 GLY 84 HA3 0.19 0.03 0.34 -0.51 4.01 4.05 2dnpA20 ASN 85 H 0.08 0.10 0.08 -0.55 8.53 8.24 2dnpA20 ASN 85 HA 0.04 0.01 0.26 -0.75 4.76 4.32 2dnpA20 ASN 85 HB2 0.05 -0.10 -0.16 -0.04 2.88 2.63 2dnpA20 ASN 85 HB3 0.03 0.13 0.23 -0.04 2.79 3.14 2dnpA20 ASN 85 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 2dnpA20 ASN 85 HD22 0.01 -0.09 -0.04 -0.04 7.74 7.59 2dnpA20 VAL 86 H 0.00 0.27 -0.20 -0.55 8.24 7.76 2dnpA20 VAL 86 HA -0.01 0.03 0.48 -0.75 4.13 3.87 2dnpA20 VAL 86 HB -0.04 0.26 0.08 -0.04 2.12 2.38 2dnpA20 VAL 86 HG13 -0.02 0.00 -0.21 -0.04 0.97 0.70 2dnpA20 VAL 86 HG23 -0.05 0.00 -0.22 -0.04 0.95 0.64 2dnpA20 SER 87 H -0.00 0.22 0.14 -0.55 8.46 8.27 2dnpA20 SER 87 HA 0.00 -0.03 0.31 -0.75 4.49 4.01 2dnpA20 SER 87 HB2 -0.00 0.25 0.17 -0.04 3.95 4.33 2dnpA20 SER 87 HB3 -0.00 -0.09 -0.11 -0.04 3.93 3.68 2dnpA20 ALA 88 H 0.00 0.09 0.18 -0.55 8.40 8.12 2dnpA20 ALA 88 HA -0.01 0.21 0.46 -0.75 4.34 4.26 2dnpA20 ALA 88 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 2dnpA20 ALA 89 H -0.00 0.03 -0.30 -0.55 8.40 7.58 2dnpA20 ALA 89 HA -0.00 0.17 0.59 -0.75 4.34 4.34 2dnpA20 ALA 89 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 2dnpA20 CYS 90 H -0.01 0.53 -0.81 -0.55 8.50 7.66 2dnpA20 CYS 90 HA -0.01 0.03 0.79 -0.75 4.58 4.65 2dnpA20 CYS 90 HB2 -0.01 -0.10 -0.09 -0.04 2.97 2.74 2dnpA20 CYS 90 HB3 -0.01 0.20 -0.07 -0.04 2.97 3.05 2dnpA20 THR 91 H -0.00 0.13 0.12 -0.55 8.28 7.98 2dnpA20 THR 91 HA -0.00 0.24 0.80 -0.75 4.39 4.67 2dnpA20 THR 91 HB 0.00 -0.09 0.02 -0.04 4.32 4.21 2dnpA20 THR 91 HG23 -0.00 0.05 -0.09 -0.04 1.22 1.13 2dnpA20 SER 92 H -0.00 0.24 0.13 -0.55 8.46 8.28 2dnpA20 SER 92 HA 0.01 0.10 0.27 -0.75 4.49 4.13 2dnpA20 SER 92 HB2 0.01 0.05 -0.06 -0.04 3.95 3.91 2dnpA20 SER 92 HB3 -0.00 0.09 0.10 -0.04 3.93 4.08 2dnpA20 GLN 93 H 0.01 0.13 -0.13 -0.55 8.47 7.94 2dnpA20 GLN 93 HA 0.02 0.05 0.27 -0.75 4.36 3.95 2dnpA20 GLN 93 HB2 0.01 -0.03 -0.02 -0.04 2.15 2.06 2dnpA20 GLN 93 HB3 0.01 0.06 -0.05 -0.04 2.02 2.01 2dnpA20 GLN 93 HG2 0.01 0.04 0.04 -0.04 2.40 2.44 2dnpA20 GLN 93 HG3 0.01 -0.05 0.05 -0.04 2.39 2.36 2dnpA20 GLN 93 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 2dnpA20 GLN 93 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 2dnpA20 GLU 94 H 0.01 0.17 -0.67 -0.55 8.60 7.57 2dnpA20 GLU 94 HA 0.01 0.02 0.36 -0.75 4.29 3.92 2dnpA20 GLU 94 HB2 0.00 -0.09 0.12 -0.04 2.09 2.08 2dnpA20 GLU 94 HB3 0.01 0.07 0.11 -0.04 1.99 2.14 2dnpA20 GLU 94 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.27 2dnpA20 GLU 94 HG3 -0.01 0.02 -0.13 -0.04 2.34 2.19 2dnpA20 LEU 95 H 0.03 0.30 0.00 -0.55 8.37 8.16 2dnpA20 LEU 95 HA 0.05 0.04 0.33 -0.75 4.35 4.02 2dnpA20 LEU 95 HB2 0.06 0.02 0.02 -0.04 1.64 1.70 2dnpA20 LEU 95 HB3 0.10 -0.02 0.02 -0.04 1.64 1.70 2dnpA20 LEU 95 HG 0.46 -0.02 -0.25 -0.04 1.64 1.78 2dnpA20 LEU 95 HD13 0.13 -0.00 -0.09 -0.04 0.93 0.92 2dnpA20 LEU 95 HD23 0.08 0.00 -0.15 -0.04 0.89 0.78 2dnpA20 ARG 96 H 0.08 0.52 -0.19 -0.55 8.46 8.32 2dnpA20 ARG 96 HA 0.16 -0.00 0.23 -0.75 4.34 3.97 2dnpA20 ARG 96 HB2 0.05 -0.05 -0.11 -0.04 1.90 1.75 2dnpA20 ARG 96 HB3 0.05 0.05 -0.01 -0.04 1.80 1.85 2dnpA20 ARG 96 HG2 0.05 0.02 -0.21 -0.04 1.67 1.50 2dnpA20 ARG 96 HG3 0.06 -0.01 -0.09 -0.04 1.67 1.59 2dnpA20 ARG 96 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.10 2dnpA20 ARG 96 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.10 2dnpA20 SER 97 H 0.05 0.62 -0.22 -0.55 8.46 8.37 2dnpA20 SER 97 HA 0.04 -0.03 0.33 -0.75 4.49 4.07 2dnpA20 SER 97 HB2 0.02 0.02 0.12 -0.04 3.95 4.06 2dnpA20 SER 97 HB3 0.01 0.12 0.16 -0.04 3.93 4.18 2dnpA20 LEU 98 H 0.00 0.52 -0.10 -0.55 8.37 8.25 2dnpA20 LEU 98 HA -0.07 -0.03 0.32 -0.75 4.35 3.81 2dnpA20 LEU 98 HB2 -0.15 0.20 0.18 -0.04 1.64 1.83 2dnpA20 LEU 98 HB3 -0.32 -0.02 -0.06 -0.04 1.64 1.20 2dnpA20 LEU 98 HG -0.06 0.04 0.06 -0.04 1.64 1.64 2dnpA20 LEU 98 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.67 2dnpA20 LEU 98 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.73 2dnpA20 PHE 99 H 0.08 0.50 -0.21 -0.55 8.34 8.16 2dnpA20 PHE 99 HA -0.01 -0.02 0.29 -0.75 4.62 4.12 2dnpA20 PHE 99 HB2 0.01 0.10 0.01 -0.04 3.15 3.23 2dnpA20 PHE 99 HB3 0.01 -0.01 -0.21 -0.04 3.06 2.80 2dnpA20 PHE 99 HD2 -0.00 0.09 -0.18 -0.04 7.28 7.14 2dnpA20 PHE 99 HE2 -0.02 -0.04 -0.17 -0.04 7.38 7.12 2dnpA20 PHE 99 HZ -0.02 -0.02 -0.19 -0.04 7.32 7.05 2dnpA20 GLU 100 H 0.15 0.68 -0.07 -0.55 8.60 8.80 2dnpA20 GLU 100 HA 0.08 0.05 0.39 -0.75 4.29 4.05 2dnpA20 GLU 100 HB2 0.05 0.11 0.20 -0.04 2.09 2.41 2dnpA20 GLU 100 HB3 0.04 -0.11 -0.03 -0.04 1.99 1.85 2dnpA20 GLU 100 HG2 0.06 -0.13 0.07 -0.04 2.34 2.29 2dnpA20 GLU 100 HG3 0.08 0.13 -0.06 -0.04 2.34 2.44 2dnpA20 ARG 101 H 0.02 0.65 -0.31 -0.55 8.46 8.27 2dnpA20 ARG 101 HA 0.01 -0.02 0.48 -0.75 4.34 4.06 2dnpA20 ARG 101 HB2 -0.02 0.21 0.12 -0.04 1.90 2.17 2dnpA20 ARG 101 HB3 -0.02 -0.07 -0.03 -0.04 1.80 1.64 2dnpA20 ARG 101 HG2 -0.00 -0.06 -0.00 -0.04 1.67 1.57 2dnpA20 ARG 101 HG3 0.00 0.04 -0.05 -0.04 1.67 1.62 2dnpA20 ARG 101 HD2 -0.02 0.02 -0.06 -0.04 3.22 3.12 2dnpA20 ARG 101 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.11 2dnpA20 ARG 102 H -0.01 0.49 -0.06 -0.55 8.46 8.33 2dnpA20 ARG 102 HA -0.02 0.03 0.55 -0.75 4.34 4.15 2dnpA20 ARG 102 HB2 -0.05 0.08 0.10 -0.04 1.90 1.99 2dnpA20 ARG 102 HB3 -0.03 -0.11 0.15 -0.04 1.80 1.77 2dnpA20 ARG 102 HG2 -0.08 -0.04 -0.03 -0.04 1.67 1.48 2dnpA20 ARG 102 HG3 -0.05 -0.04 -0.04 -0.04 1.67 1.51 2dnpA20 ARG 102 HD2 -0.06 -0.09 -0.02 -0.04 3.22 3.01 2dnpA20 ARG 102 HD3 -0.14 0.11 -0.04 -0.04 3.22 3.10 2dnpA20 GLY 103 H 0.03 0.26 -1.01 -0.55 8.43 7.17 2dnpA20 GLY 103 HA2 0.02 -0.13 0.25 -0.51 4.01 3.64 2dnpA20 GLY 103 HA3 0.03 0.03 0.58 -0.51 4.01 4.14 2dnpA20 ARG 104 H 0.04 -0.05 0.14 -0.55 8.46 8.04 2dnpA20 ARG 104 HA 0.05 0.16 0.46 -0.75 4.34 4.25 2dnpA20 ARG 104 HB2 0.04 0.07 0.13 -0.04 1.90 2.10 2dnpA20 ARG 104 HB3 0.05 -0.22 0.17 -0.04 1.80 1.76 2dnpA20 ARG 104 HG2 0.05 -0.06 -0.06 -0.04 1.67 1.56 2dnpA20 ARG 104 HG3 0.05 0.03 -0.31 -0.04 1.67 1.41 2dnpA20 ARG 104 HD2 0.03 0.01 0.01 -0.04 3.22 3.24 2dnpA20 ARG 104 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 2dnpA20 VAL 105 H 0.05 0.19 0.10 -0.55 8.24 8.04 2dnpA20 VAL 105 HA 0.06 0.18 0.94 -0.75 4.13 4.56 2dnpA20 VAL 105 HB 0.06 -0.03 0.07 -0.04 2.12 2.19 2dnpA20 VAL 105 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.63 2dnpA20 VAL 105 HG23 0.13 0.06 -0.41 -0.04 0.95 0.69 2dnpA20 ILE 106 H 0.07 0.13 -0.02 -0.55 8.25 7.88 2dnpA20 ILE 106 HA 0.03 0.10 0.50 -0.75 4.18 4.06 2dnpA20 ILE 106 HB 0.06 -0.07 0.03 -0.04 1.89 1.88 2dnpA20 ILE 106 HG12 0.04 0.04 -0.07 -0.04 1.49 1.46 2dnpA20 ILE 106 HG13 0.07 -0.10 -0.11 -0.04 1.21 1.03 2dnpA20 ILE 106 HG23 0.01 0.01 -0.09 -0.04 0.93 0.81 2dnpA20 ILE 106 HD13 0.06 0.00 -0.07 -0.04 0.88 0.83 2dnpA20 GLU 107 H 0.04 0.11 0.04 -0.55 8.60 8.24 2dnpA20 GLU 107 HA -0.05 0.22 0.92 -0.75 4.29 4.62 2dnpA20 GLU 107 HB2 -0.23 -0.05 0.08 -0.04 2.09 1.85 2dnpA20 GLU 107 HB3 -0.32 0.03 -0.07 -0.04 1.99 1.59 2dnpA20 GLU 107 HG2 -0.12 0.04 -0.01 -0.04 2.34 2.21 2dnpA20 GLU 107 HG3 -0.07 0.01 -0.20 -0.04 2.34 2.03 2dnpA20 CYS 108 H -0.04 0.24 0.11 -0.55 8.50 8.26 2dnpA20 CYS 108 HA 0.01 0.13 0.92 -0.75 4.58 4.89 2dnpA20 CYS 108 HB2 0.01 0.09 -0.21 -0.04 2.97 2.83 2dnpA20 CYS 108 HB3 0.01 -0.01 0.01 -0.04 2.97 2.94 2dnpA20 ASP 109 H 0.05 0.70 0.31 -0.55 8.40 8.92 2dnpA20 ASP 109 HA 0.00 0.13 0.88 -0.75 4.63 4.89 2dnpA20 ASP 109 HB2 0.05 0.04 0.04 -0.04 2.71 2.79 2dnpA20 ASP 109 HB3 0.02 0.02 -0.03 -0.04 2.70 2.67 2dnpA20 VAL 110 H -0.01 0.20 0.17 -0.55 8.24 8.06 2dnpA20 VAL 110 HA -0.04 0.07 1.07 -0.75 4.13 4.48 2dnpA20 VAL 110 HB -0.03 -0.06 0.10 -0.04 2.12 2.09 2dnpA20 VAL 110 HG13 -0.06 0.07 -0.17 -0.04 0.97 0.77 2dnpA20 VAL 110 HG23 -0.00 -0.02 -0.19 -0.04 0.95 0.70 2dnpA20 VAL 111 H -0.18 0.35 0.43 -0.55 8.24 8.30 2dnpA20 VAL 111 HA -0.19 0.11 0.79 -0.75 4.13 4.08 2dnpA20 VAL 111 HB -1.37 0.01 -0.14 -0.04 2.12 0.58 2dnpA20 VAL 111 HG13 -0.48 -0.01 0.07 -0.04 0.97 0.50 2dnpA20 VAL 111 HG23 -0.05 -0.05 -0.26 -0.04 0.95 0.55 2dnpA20 LYS 112 H -0.23 0.06 0.13 -0.55 8.42 7.83 2dnpA20 LYS 112 HA -0.07 0.07 0.36 -0.75 4.32 3.93 2dnpA20 LYS 112 HB2 -0.05 -0.11 0.20 -0.04 1.87 1.87 2dnpA20 LYS 112 HB3 0.00 0.05 0.07 -0.04 1.79 1.88 2dnpA20 LYS 112 HG2 0.01 0.01 0.07 -0.04 1.46 1.51 2dnpA20 LYS 112 HG3 -0.02 0.05 0.10 -0.04 1.46 1.55 2dnpA20 LYS 112 HD2 -0.04 0.01 0.11 -0.04 1.69 1.72 2dnpA20 LYS 112 HD3 -0.00 -0.04 0.10 -0.04 1.68 1.70 2dnpA20 LYS 112 HE2 0.04 0.00 0.04 -0.04 2.99 3.02 2dnpA20 LYS 112 HE3 0.01 0.02 0.04 -0.04 2.99 3.02 2dnpA20 ASP 113 H -0.05 -0.09 0.00 -0.55 8.40 7.72 2dnpA20 ASP 113 HA -0.00 0.31 0.88 -0.75 4.63 5.07 2dnpA20 ASP 113 HB2 0.20 -0.07 0.11 -0.04 2.71 2.91 2dnpA20 ASP 113 HB3 0.09 -0.06 0.06 -0.04 2.70 2.75 2dnpA20 TYR 114 H -0.02 -0.14 0.01 -0.55 8.29 7.60 2dnpA20 TYR 114 HA -0.26 0.28 0.91 -0.75 4.56 4.74 2dnpA20 TYR 114 HB2 -0.97 0.02 0.07 -0.04 3.06 2.13 2dnpA20 TYR 114 HB3 -0.02 -0.05 0.04 -0.04 2.98 2.91 2dnpA20 TYR 114 HD2 0.08 -0.00 -0.07 -0.04 7.15 7.11 2dnpA20 TYR 114 HE2 0.28 0.02 -0.05 -0.04 6.85 7.06 2dnpA20 ALA 115 H -0.52 0.32 0.34 -0.55 8.40 7.99 2dnpA20 ALA 115 HA -0.08 -0.13 0.78 -0.75 4.34 4.16 2dnpA20 ALA 115 HB3 -0.08 0.08 0.03 -0.04 1.41 1.40 2dnpA20 PHE 116 H 0.14 0.57 0.23 -0.55 8.34 8.73 2dnpA20 PHE 116 HA 0.03 0.24 0.98 -0.75 4.62 5.12 2dnpA20 PHE 116 HB2 0.10 -0.04 0.03 -0.04 3.15 3.21 2dnpA20 PHE 116 HB3 0.21 -0.00 -0.09 -0.04 3.06 3.14 2dnpA20 PHE 116 HD2 0.15 -0.07 -0.23 -0.04 7.28 7.10 2dnpA20 PHE 116 HE2 0.29 0.00 -0.11 -0.04 7.38 7.51 2dnpA20 PHE 116 HZ 0.20 0.06 -0.07 -0.04 7.32 7.46 2dnpA20 VAL 117 H -0.06 0.63 0.22 -0.55 8.24 8.48 2dnpA20 VAL 117 HA 0.02 0.12 1.10 -0.75 4.13 4.61 2dnpA20 VAL 117 HB -0.94 0.01 0.09 -0.04 2.12 1.24 2dnpA20 VAL 117 HG13 -0.57 0.02 -0.17 -0.04 0.97 0.22 2dnpA20 VAL 117 HG23 -0.12 -0.01 -0.22 -0.04 0.95 0.56 2dnpA20 HIS 118 H 0.21 0.62 0.26 -0.55 8.41 8.96 2dnpA20 HIS 118 HA 0.07 0.16 0.60 -0.75 4.63 4.70 2dnpA20 HIS 118 HB2 0.03 -0.20 0.16 -0.04 3.26 3.21 2dnpA20 HIS 118 HB3 0.07 0.04 0.03 -0.04 3.20 3.29 2dnpA20 HIS 118 HD2 0.08 -0.12 -0.43 -0.04 6.97 6.45 2dnpA20 HIS 118 HE1 0.00 0.02 -0.09 -0.04 7.75 7.63 2dnpA20 MET 119 H 0.24 0.19 0.06 -0.55 8.47 8.41 2dnpA20 MET 119 HA 0.10 0.12 0.88 -0.75 4.52 4.87 2dnpA20 MET 119 HB2 0.05 -0.07 -0.09 -0.04 2.15 2.00 2dnpA20 MET 119 HB3 0.04 -0.03 -0.02 -0.04 2.03 1.98 2dnpA20 MET 119 HG2 0.05 0.33 -0.07 -0.04 2.63 2.90 2dnpA20 MET 119 HG3 -0.07 -0.05 -0.58 -0.04 2.56 1.82 2dnpA20 MET 119 HE3 0.05 0.04 -0.38 -0.04 2.10 1.77 2dnpA20 GLU 120 H 0.12 0.27 0.09 -0.55 8.60 8.52 2dnpA20 GLU 120 HA 0.23 0.16 0.79 -0.75 4.29 4.71 2dnpA20 GLU 120 HB2 0.10 -0.00 0.02 -0.04 2.09 2.16 2dnpA20 GLU 120 HB3 0.09 -0.08 0.15 -0.04 1.99 2.12 2dnpA20 GLU 120 HG2 0.10 -0.01 -0.16 -0.04 2.34 2.23 2dnpA20 GLU 120 HG3 0.10 0.03 0.02 -0.04 2.34 2.44 2dnpA20 LYS 121 H 0.08 0.06 0.14 -0.55 8.42 8.16 2dnpA20 LYS 121 HA 0.10 0.08 0.52 -0.75 4.32 4.28 2dnpA20 LYS 121 HB2 0.01 0.02 0.21 -0.04 1.87 2.06 2dnpA20 LYS 121 HB3 -0.00 -0.10 0.04 -0.04 1.79 1.69 2dnpA20 LYS 121 HG2 0.04 0.05 0.07 -0.04 1.46 1.58 2dnpA20 LYS 121 HG3 0.05 -0.03 0.09 -0.04 1.46 1.53 2dnpA20 LYS 121 HD2 0.02 -0.08 0.11 -0.04 1.69 1.70 2dnpA20 LYS 121 HD3 0.02 0.06 0.05 -0.04 1.68 1.76 2dnpA20 LYS 121 HE2 0.03 -0.04 0.06 -0.04 2.99 3.00 2dnpA20 LYS 121 HE3 0.02 0.07 0.04 -0.04 2.99 3.08 2dnpA20 GLU 122 H 0.13 0.19 0.24 -0.55 8.60 8.60 2dnpA20 GLU 122 HA -1.13 0.15 0.43 -0.75 4.29 2.98 2dnpA20 GLU 122 HB2 0.72 0.13 0.12 -0.04 2.09 3.02 2dnpA20 GLU 122 HB3 0.15 -0.07 0.22 -0.04 1.99 2.24 2dnpA20 GLU 122 HG2 -0.17 -0.01 -0.37 -0.04 2.34 1.74 2dnpA20 GLU 122 HG3 -0.39 0.05 -0.04 -0.04 2.34 1.91 2dnpA20 ALA 123 H -0.05 0.12 0.06 -0.55 8.40 7.98 2dnpA20 ALA 123 HA -0.10 0.09 0.35 -0.75 4.34 3.92 2dnpA20 ALA 123 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 2dnpA20 ASP 124 H -0.09 -0.05 -0.48 -0.55 8.40 7.24 2dnpA20 ASP 124 HA -0.05 0.09 0.44 -0.75 4.63 4.35 2dnpA20 ASP 124 HB2 -0.04 -0.05 0.09 -0.04 2.71 2.67 2dnpA20 ASP 124 HB3 -0.02 0.40 0.25 -0.04 2.70 3.29 2dnpA20 ALA 125 H -0.25 0.30 -0.21 -0.55 8.40 7.69 2dnpA20 ALA 125 HA -0.08 0.03 0.28 -0.75 4.34 3.81 2dnpA20 ALA 125 HB3 -0.61 0.01 0.07 -0.04 1.41 0.84 2dnpA20 LYS 126 H -0.30 0.44 -0.17 -0.55 8.42 7.84 2dnpA20 LYS 126 HA -0.11 0.00 0.39 -0.75 4.32 3.84 2dnpA20 LYS 126 HB2 -0.15 0.09 0.13 -0.04 1.87 1.90 2dnpA20 LYS 126 HB3 -0.08 0.01 -0.03 -0.04 1.79 1.64 2dnpA20 LYS 126 HG2 -0.09 0.00 0.01 -0.04 1.46 1.34 2dnpA20 LYS 126 HG3 -0.14 -0.02 0.02 -0.04 1.46 1.28 2dnpA20 LYS 126 HD2 -0.29 0.04 -0.10 -0.04 1.69 1.30 2dnpA20 LYS 126 HD3 -0.21 -0.02 -0.05 -0.04 1.68 1.36 2dnpA20 LYS 126 HE2 -0.47 -0.13 -0.12 -0.04 2.99 2.23 2dnpA20 LYS 126 HE3 -1.17 0.01 0.01 -0.04 2.99 1.80 2dnpA20 ALA 127 H -0.09 0.46 -0.05 -0.55 8.40 8.18 2dnpA20 ALA 127 HA -0.04 -0.03 0.37 -0.75 4.34 3.88 2dnpA20 ALA 127 HB3 -0.04 0.04 0.13 -0.04 1.41 1.50 2dnpA20 ALA 128 H -0.04 0.71 -0.23 -0.55 8.40 8.30 2dnpA20 ALA 128 HA -0.08 0.00 0.38 -0.75 4.34 3.89 2dnpA20 ALA 128 HB3 0.00 0.04 0.00 -0.04 1.41 1.41 2dnpA20 ILE 129 H 0.01 0.54 -0.07 -0.55 8.25 8.18 2dnpA20 ILE 129 HA 0.02 -0.07 0.30 -0.75 4.18 3.68 2dnpA20 ILE 129 HB -0.01 0.16 0.13 -0.04 1.89 2.13 2dnpA20 ILE 129 HG12 0.13 -0.09 -0.14 -0.04 1.49 1.35 2dnpA20 ILE 129 HG13 0.07 0.34 0.06 -0.04 1.21 1.64 2dnpA20 ILE 129 HG23 0.03 -0.06 -0.07 -0.04 0.93 0.79 2dnpA20 ILE 129 HD13 0.01 -0.07 -0.13 -0.04 0.88 0.65 2dnpA20 ALA 130 H -0.03 0.43 -0.55 -0.55 8.40 7.70 2dnpA20 ALA 130 HA -0.02 0.07 0.59 -0.75 4.34 4.23 2dnpA20 ALA 130 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 2dnpA20 GLN 131 H -0.05 0.53 0.10 -0.55 8.47 8.50 2dnpA20 GLN 131 HA -0.04 0.07 0.55 -0.75 4.36 4.18 2dnpA20 GLN 131 HB2 -0.07 0.07 0.12 -0.04 2.15 2.24 2dnpA20 GLN 131 HB3 -0.06 -0.06 0.11 -0.04 2.02 1.97 2dnpA20 GLN 131 HG2 -0.04 0.03 0.02 -0.04 2.40 2.37 2dnpA20 GLN 131 HG3 -0.04 -0.05 0.02 -0.04 2.39 2.28 2dnpA20 GLN 131 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.83 2dnpA20 GLN 131 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 2dnpA20 LEU 132 H -0.07 0.16 -0.60 -0.55 8.37 7.31 2dnpA20 LEU 132 HA -0.11 0.12 0.85 -0.75 4.35 4.45 2dnpA20 LEU 132 HB2 -0.16 0.09 -0.05 -0.04 1.64 1.49 2dnpA20 LEU 132 HB3 -0.18 -0.10 -0.14 -0.04 1.64 1.18 2dnpA20 LEU 132 HG -0.28 0.04 -0.24 -0.04 1.64 1.12 2dnpA20 LEU 132 HD13 -1.06 -0.05 -0.28 -0.04 0.93 -0.50 2dnpA20 LEU 132 HD23 -0.28 -0.02 -0.07 -0.04 0.89 0.48 2dnpA20 ASN 133 H -0.03 0.46 0.04 -0.55 8.53 8.45 2dnpA20 ASN 133 HA 0.00 -0.34 0.54 -0.75 4.76 4.21 2dnpA20 ASN 133 HB2 0.01 0.14 0.36 -0.04 2.88 3.36 2dnpA20 ASN 133 HB3 -0.01 0.04 0.39 -0.04 2.79 3.17 2dnpA20 ASN 133 HD21 0.02 0.14 0.19 -0.04 7.03 7.33 2dnpA20 ASN 133 HD22 0.01 -0.12 0.04 -0.04 7.74 7.63 2dnpA20 GLY 134 H -0.01 0.42 0.43 -0.55 8.43 8.73 2dnpA20 GLY 134 HA2 -0.00 -0.06 0.32 -0.51 4.01 3.75 2dnpA20 GLY 134 HA3 -0.01 0.14 0.86 -0.51 4.01 4.50 2dnpA20 LYS 135 H -0.03 0.47 -0.32 -0.55 8.42 7.98 2dnpA20 LYS 135 HA -0.03 -0.09 0.32 -0.75 4.32 3.76 2dnpA20 LYS 135 HB2 -0.06 0.20 0.16 -0.04 1.87 2.13 2dnpA20 LYS 135 HB3 -0.06 -0.01 0.16 -0.04 1.79 1.83 2dnpA20 LYS 135 HG2 -0.05 -0.09 -0.29 -0.04 1.46 0.99 2dnpA20 LYS 135 HG3 -0.04 -0.05 -0.04 -0.04 1.46 1.29 2dnpA20 LYS 135 HD2 -0.06 0.11 0.06 -0.04 1.69 1.76 2dnpA20 LYS 135 HD3 -0.09 -0.03 0.01 -0.04 1.68 1.53 2dnpA20 LYS 135 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 2dnpA20 LYS 135 HE3 -0.05 -0.04 -0.06 -0.04 2.99 2.80 2dnpA20 GLU 136 H -0.02 0.06 0.15 -0.55 8.60 8.25 2dnpA20 GLU 136 HA -0.01 0.08 0.39 -0.75 4.29 3.99 2dnpA20 GLU 136 HB2 -0.01 0.07 0.06 -0.04 2.09 2.17 2dnpA20 GLU 136 HB3 -0.01 -0.03 0.16 -0.04 1.99 2.06 2dnpA20 GLU 136 HG2 -0.01 -0.16 -0.29 -0.04 2.34 1.84 2dnpA20 GLU 136 HG3 -0.01 0.03 -0.43 -0.04 2.34 1.90 2dnpA20 VAL 137 H -0.01 0.58 0.21 -0.55 8.24 8.47 2dnpA20 VAL 137 HA -0.02 0.10 0.94 -0.75 4.13 4.40 2dnpA20 VAL 137 HB -0.01 0.10 0.23 -0.04 2.12 2.39 2dnpA20 VAL 137 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.77 2dnpA20 VAL 137 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.67 2dnpA20 LYS 138 H -0.01 0.22 0.11 -0.55 8.42 8.18 2dnpA20 LYS 138 HA -0.01 0.05 0.32 -0.75 4.32 3.93 2dnpA20 LYS 138 HB2 -0.01 0.22 -0.00 -0.04 1.87 2.04 2dnpA20 LYS 138 HB3 -0.00 -0.02 0.20 -0.04 1.79 1.93 2dnpA20 LYS 138 HG2 -0.01 -0.07 -0.12 -0.04 1.46 1.22 2dnpA20 LYS 138 HG3 -0.01 0.04 -0.16 -0.04 1.46 1.29 2dnpA20 LYS 138 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.69 2dnpA20 LYS 138 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2dnpA20 LYS 138 HE2 -0.00 0.35 0.02 -0.04 2.99 3.31 2dnpA20 LYS 138 HE3 -0.00 -0.08 0.02 -0.04 2.99 2.88 2dnpA20 GLY 139 H -0.01 0.10 -0.35 -0.55 8.43 7.63 2dnpA20 GLY 139 HA2 -0.00 0.01 0.25 -0.51 4.01 3.75 2dnpA20 GLY 139 HA3 -0.00 0.13 0.48 -0.51 4.01 4.11 2dnpA20 LYS 140 H -0.00 0.32 -1.02 -0.55 8.42 7.15 2dnpA20 LYS 140 HA 0.00 0.10 0.81 -0.75 4.32 4.48 2dnpA20 LYS 140 HB2 0.00 0.03 0.14 -0.04 1.87 2.00 2dnpA20 LYS 140 HB3 0.01 0.07 -0.03 -0.04 1.79 1.79 2dnpA20 LYS 140 HG2 0.00 0.01 -0.13 -0.04 1.46 1.30 2dnpA20 LYS 140 HG3 0.00 0.07 0.02 -0.04 1.46 1.52 2dnpA20 LYS 140 HD2 0.00 -0.17 0.00 -0.04 1.69 1.48 2dnpA20 LYS 140 HD3 0.01 0.06 -0.07 -0.04 1.68 1.64 2dnpA20 LYS 140 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 2dnpA20 LYS 140 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2dnpA20 ARG 141 H 0.00 0.13 0.13 -0.55 8.46 8.17 2dnpA20 ARG 141 HA -0.01 0.08 0.52 -0.75 4.34 4.17 2dnpA20 ARG 141 HB2 0.00 -0.10 0.18 -0.04 1.90 1.94 2dnpA20 ARG 141 HB3 0.00 0.11 0.01 -0.04 1.80 1.88 2dnpA20 ARG 141 HG2 -0.01 0.10 -0.02 -0.04 1.67 1.70 2dnpA20 ARG 141 HG3 -0.00 -0.07 0.03 -0.04 1.67 1.58 2dnpA20 ARG 141 HD2 0.00 -0.07 0.03 -0.04 3.22 3.14 2dnpA20 ARG 141 HD3 -0.00 0.08 0.03 -0.04 3.22 3.29 2dnpA20 ILE 142 H -0.01 0.31 0.28 -0.55 8.25 8.29 2dnpA20 ILE 142 HA 0.01 0.21 0.51 -0.75 4.18 4.15 2dnpA20 ILE 142 HB -0.00 -0.02 -0.13 -0.04 1.89 1.70 2dnpA20 ILE 142 HG12 -0.03 0.24 0.12 -0.04 1.49 1.79 2dnpA20 ILE 142 HG13 -0.02 -0.11 -0.10 -0.04 1.21 0.95 2dnpA20 ILE 142 HG23 -0.01 -0.01 0.01 -0.04 0.93 0.88 2dnpA20 ILE 142 HD13 -0.04 -0.04 -0.12 -0.04 0.88 0.64 2dnpA20 ASN 143 H 0.04 0.59 0.08 -0.55 8.53 8.69 2dnpA20 ASN 143 HA 0.04 0.13 0.86 -0.75 4.76 5.03 2dnpA20 ASN 143 HB2 0.10 -0.11 0.05 -0.04 2.88 2.88 2dnpA20 ASN 143 HB3 0.10 0.01 -0.03 -0.04 2.79 2.82 2dnpA20 ASN 143 HD21 0.04 -0.02 -0.06 -0.04 7.03 6.96 2dnpA20 ASN 143 HD22 0.03 0.00 -0.05 -0.04 7.74 7.67 2dnpA20 VAL 144 H 0.04 0.16 0.14 -0.55 8.24 8.03 2dnpA20 VAL 144 HA 0.11 0.28 0.98 -0.75 4.13 4.74 2dnpA20 VAL 144 HB 0.03 0.01 0.05 -0.04 2.12 2.18 2dnpA20 VAL 144 HG13 0.22 -0.01 -0.15 -0.04 0.97 0.99 2dnpA20 VAL 144 HG23 0.01 0.03 -0.31 -0.04 0.95 0.64 2dnpA20 GLU 145 H 0.15 0.68 0.30 -0.55 8.60 9.19 2dnpA20 GLU 145 HA 0.06 0.09 0.65 -0.75 4.29 4.34 2dnpA20 GLU 145 HB2 0.03 -0.00 0.05 -0.04 2.09 2.13 2dnpA20 GLU 145 HB3 0.06 0.05 -0.29 -0.04 1.99 1.77 2dnpA20 GLU 145 HG2 0.19 0.06 -0.02 -0.04 2.34 2.53 2dnpA20 GLU 145 HG3 0.01 0.06 -0.34 -0.04 2.34 2.02 2dnpA20 LEU 146 H 0.04 0.15 0.12 -0.55 8.37 8.14 2dnpA20 LEU 146 HA 0.09 0.00 0.53 -0.75 4.35 4.22 2dnpA20 LEU 146 HB2 0.04 -0.01 0.09 -0.04 1.64 1.71 2dnpA20 LEU 146 HB3 0.06 0.00 0.10 -0.04 1.64 1.76 2dnpA20 LEU 146 HG 0.18 0.01 -0.55 -0.04 1.64 1.25 2dnpA20 LEU 146 HD13 0.31 0.01 0.02 -0.04 0.93 1.23 2dnpA20 LEU 146 HD23 0.18 0.04 -0.02 -0.04 0.89 1.05 2dnpA20 SER 147 H 0.11 0.40 0.54 -0.55 8.46 8.96 2dnpA20 SER 147 HA 0.06 0.07 0.45 -0.75 4.49 4.32 2dnpA20 SER 147 HB2 0.12 -0.15 -0.08 -0.04 3.95 3.80 2dnpA20 SER 147 HB3 0.15 0.01 0.04 -0.04 3.93 4.09 2dnpA20 THR 148 H 0.15 0.16 0.07 -0.55 8.28 8.10 2dnpA20 THR 148 HA 0.05 0.15 0.69 -0.75 4.39 4.53 2dnpA20 THR 148 HB 0.01 -0.01 0.04 -0.04 4.32 4.32 2dnpA20 THR 148 HG23 0.08 -0.03 0.11 -0.04 1.22 1.35 2dnpA20 LYS 149 H 0.04 0.23 0.16 -0.55 8.42 8.30 2dnpA20 LYS 149 HA 0.08 0.02 0.33 -0.75 4.32 4.00 2dnpA20 LYS 149 HB2 0.02 -0.03 0.10 -0.04 1.87 1.93 2dnpA20 LYS 149 HB3 0.03 -0.03 0.04 -0.04 1.79 1.79 2dnpA20 LYS 149 HG2 0.02 -0.02 0.06 -0.04 1.46 1.48 2dnpA20 LYS 149 HG3 0.02 0.15 0.10 -0.04 1.46 1.69 2dnpA20 LYS 149 HD2 -0.00 0.06 0.07 -0.04 1.69 1.78 2dnpA20 LYS 149 HD3 0.01 -0.03 0.07 -0.04 1.68 1.68 2dnpA20 LYS 149 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 2dnpA20 LYS 149 HE3 0.01 -0.03 0.01 -0.04 2.99 2.95 2dnpA20 GLY 150 H 0.09 0.22 0.24 -0.55 8.43 8.43 2dnpA20 GLY 150 HA2 0.06 0.04 0.40 -0.51 4.01 4.01 2dnpA20 GLY 150 HA3 0.13 0.09 0.36 -0.51 4.01 4.08 2dnpA20 GLN 151 H 0.08 0.27 0.18 -0.55 8.47 8.45 2dnpA20 GLN 151 HA 0.08 0.04 0.51 -0.75 4.36 4.24 2dnpA20 GLN 151 HB2 0.05 0.16 -0.09 -0.04 2.15 2.22 2dnpA20 GLN 151 HB3 0.04 -0.03 -0.09 -0.04 2.02 1.89 2dnpA20 GLN 151 HG2 0.04 0.13 0.05 -0.04 2.40 2.58 2dnpA20 GLN 151 HG3 0.03 -0.01 0.12 -0.04 2.39 2.49 2dnpA20 GLN 151 HE21 0.02 -0.00 0.03 -0.04 6.97 6.97 2dnpA20 GLN 151 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 2dnpA20 LYS 152 H 0.05 0.15 0.18 -0.55 8.42 8.25 2dnpA20 LYS 152 HA 0.04 0.19 0.95 -0.75 4.32 4.75 2dnpA20 LYS 152 HB2 0.05 -0.03 0.09 -0.04 1.87 1.94 2dnpA20 LYS 152 HB3 0.04 0.08 0.01 -0.04 1.79 1.88 2dnpA20 LYS 152 HG2 0.06 0.06 0.03 -0.04 1.46 1.58 2dnpA20 LYS 152 HG3 0.10 -0.05 -0.10 -0.04 1.46 1.37 2dnpA20 LYS 152 HD2 0.09 -0.02 0.00 -0.04 1.69 1.72 2dnpA20 LYS 152 HD3 0.06 -0.03 -0.00 -0.04 1.68 1.67 2dnpA20 LYS 152 HE2 0.04 0.04 0.01 -0.04 2.99 3.03 2dnpA20 LYS 152 HE3 0.04 0.03 0.05 -0.04 2.99 3.07 2dnpA20 LYS 153 H 0.03 0.18 0.21 -0.55 8.42 8.28 2dnpA20 LYS 153 HA 0.02 0.19 0.96 -0.75 4.32 4.73 2dnpA20 LYS 153 HB2 0.02 0.00 -0.09 -0.04 1.87 1.75 2dnpA20 LYS 153 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2dnpA20 LYS 153 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.41 2dnpA20 LYS 153 HG3 0.01 0.16 0.08 -0.04 1.46 1.66 2dnpA20 LYS 153 HD2 0.01 0.03 0.08 -0.04 1.69 1.77 2dnpA20 LYS 153 HD3 0.01 0.05 0.13 -0.04 1.68 1.83 2dnpA20 LYS 153 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2dnpA20 LYS 153 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 2dnpA20 SER 154 H 0.01 0.19 0.19 -0.55 8.46 8.30 2dnpA20 SER 154 HA 0.01 0.16 0.95 -0.75 4.49 4.86 2dnpA20 SER 154 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 2dnpA20 SER 154 HB3 0.01 -0.03 -0.06 -0.04 3.93 3.82 2dnpA20 GLY 155 H 0.01 0.12 0.12 -0.55 8.43 8.12 2dnpA20 GLY 155 HA2 0.01 0.19 0.96 -0.51 4.01 4.66 2dnpA20 GLY 155 HA3 0.01 -0.01 0.36 -0.51 4.01 3.86 2dnpA20 PRO 156 HA 0.00 0.09 0.46 -0.51 4.44 4.48 2dnpA20 PRO 156 HB2 0.00 0.07 0.02 -0.04 2.28 2.33 2dnpA20 PRO 156 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2dnpA20 PRO 156 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 2dnpA20 PRO 156 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 2dnpA20 PRO 156 HD2 0.01 -0.06 0.27 -0.04 3.68 3.86 2dnpA20 PRO 156 HD3 0.01 0.15 0.19 -0.04 3.65 3.95 2dnpA20 SER 157 H 0.00 0.20 0.20 -0.55 8.46 8.32 2dnpA20 SER 157 HA 0.00 0.12 0.70 -0.75 4.49 4.56 2dnpA20 SER 157 HB2 0.00 -0.03 0.12 -0.04 3.95 4.01 2dnpA20 SER 157 HB3 0.00 0.10 -0.15 -0.04 3.93 3.85 2dnpA20 SER 158 H 0.00 0.12 0.14 -0.55 8.46 8.18 2dnpA20 SER 158 HA 0.00 0.09 0.58 -0.75 4.49 4.41 2dnpA20 SER 158 HB2 0.00 0.03 0.07 -0.04 3.95 4.02 2dnpA20 SER 158 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 2dnpA20 GLY 159 H 0.00 0.11 0.09 -0.55 8.43 8.09 2dnpA20 GLY 159 HA2 0.00 0.27 0.73 -0.51 4.01 4.51 2dnpA20 GLY 159 HA3 0.00 0.06 0.18 -0.51 4.01 3.74