============================================================================= 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 -13.500 5.971 -5.168 -99.200 -91.000 TRP6 10 1.020 -14.426 4.176 -6.387 -99.200 -91.000 PHE 13 1.000 -5.025 -6.628 -1.235 -99.200 -91.000 PHE 30 1.000 -2.364 3.459 -5.127 -99.200 -91.000 TYR 45 0.840 -3.018 -7.600 3.809 -99.200 -91.000 PHE 47 1.000 -7.068 -3.135 2.037 -99.200 -91.000 HIS 49 0.900 -8.744 3.523 2.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dnpA3 GLY 70 HA2 -0.01 -0.04 0.13 -0.51 4.01 3.58 2dnpA3 GLY 70 HA3 -0.01 -0.08 0.22 -0.51 4.01 3.62 2dnpA3 SER 71 H -0.02 0.15 0.11 -0.55 8.46 8.15 2dnpA3 SER 71 HA -0.02 0.18 0.93 -0.75 4.49 4.83 2dnpA3 SER 71 HB2 -0.02 -0.00 -0.12 -0.04 3.95 3.77 2dnpA3 SER 71 HB3 -0.03 -0.02 -0.01 -0.04 3.93 3.83 2dnpA3 SER 72 H -0.02 0.16 0.13 -0.55 8.46 8.18 2dnpA3 SER 72 HA -0.02 0.13 0.84 -0.75 4.49 4.69 2dnpA3 SER 72 HB2 -0.01 -0.00 0.03 -0.04 3.95 3.92 2dnpA3 SER 72 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 2dnpA3 GLY 73 H -0.03 0.15 0.13 -0.55 8.43 8.13 2dnpA3 GLY 73 HA2 -0.03 -0.03 0.36 -0.51 4.01 3.81 2dnpA3 GLY 73 HA3 -0.03 0.25 0.88 -0.51 4.01 4.60 2dnpA3 SER 74 H -0.04 0.14 0.16 -0.55 8.46 8.17 2dnpA3 SER 74 HA -0.10 0.16 0.86 -0.75 4.49 4.66 2dnpA3 SER 74 HB2 -0.05 0.03 0.05 -0.04 3.95 3.94 2dnpA3 SER 74 HB3 -0.11 -0.05 0.04 -0.04 3.93 3.77 2dnpA3 SER 75 H -0.08 -0.02 0.16 -0.55 8.46 7.98 2dnpA3 SER 75 HA -0.03 0.25 0.93 -0.75 4.49 4.88 2dnpA3 SER 75 HB2 -0.03 0.04 -0.03 -0.04 3.95 3.89 2dnpA3 SER 75 HB3 -0.03 0.08 -0.14 -0.04 3.93 3.79 2dnpA3 GLY 76 H -0.06 -0.03 0.14 -0.55 8.43 7.93 2dnpA3 GLY 76 HA2 -0.03 0.06 0.30 -0.51 4.01 3.83 2dnpA3 GLY 76 HA3 -0.02 0.15 0.59 -0.51 4.01 4.21 2dnpA3 ASN 77 H -0.10 0.09 0.21 -0.55 8.53 8.18 2dnpA3 ASN 77 HA -0.03 0.21 0.98 -0.75 4.76 5.16 2dnpA3 ASN 77 HB2 -0.10 -0.09 0.10 -0.04 2.88 2.75 2dnpA3 ASN 77 HB3 -0.06 0.16 0.05 -0.04 2.79 2.90 2dnpA3 ASN 77 HD21 -0.01 0.02 0.04 -0.04 7.03 7.05 2dnpA3 ASN 77 HD22 -0.02 0.01 0.00 -0.04 7.74 7.69 2dnpA3 THR 78 H 0.02 0.09 0.15 -0.55 8.28 7.99 2dnpA3 THR 78 HA 0.08 0.09 0.51 -0.75 4.39 4.32 2dnpA3 THR 78 HB 0.20 0.03 0.04 -0.04 4.32 4.55 2dnpA3 THR 78 HG23 0.19 -0.02 -0.13 -0.04 1.22 1.21 2dnpA3 TRP 79 H 0.35 0.66 0.37 -0.55 7.97 8.80 2dnpA3 TRP 79 HA -0.00 0.13 0.50 -0.75 4.62 4.49 2dnpA3 TRP 79 HB2 0.01 0.05 0.17 -0.04 3.23 3.43 2dnpA3 TRP 79 HB3 -0.01 -0.06 0.10 -0.04 3.23 3.22 2dnpA3 TRP 79 HD1 0.02 0.18 -0.04 -0.04 7.22 7.34 2dnpA3 TRP 79 HE1 0.02 -0.04 0.03 -0.04 10.20 10.16 2dnpA3 TRP 79 HE3 0.00 -0.08 0.07 -0.04 7.59 7.54 2dnpA3 TRP 79 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.39 2dnpA3 TRP 79 HZ3 0.01 0.11 -0.02 -0.04 7.13 7.19 2dnpA3 TRP 79 HH2 0.01 0.03 -0.06 -0.04 7.19 7.13 2dnpA3 LYS 80 H 0.31 0.19 0.19 -0.55 8.42 8.56 2dnpA3 LYS 80 HA -0.33 0.16 0.69 -0.75 4.32 4.08 2dnpA3 LYS 80 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.83 2dnpA3 LYS 80 HB3 0.06 -0.02 -0.07 -0.04 1.79 1.72 2dnpA3 LYS 80 HG2 -1.01 -0.05 -0.09 -0.04 1.46 0.27 2dnpA3 LYS 80 HG3 -0.76 0.23 -0.28 -0.04 1.46 0.61 2dnpA3 LYS 80 HD2 0.09 0.02 -0.09 -0.04 1.69 1.67 2dnpA3 LYS 80 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 2dnpA3 LYS 80 HE2 0.08 -0.03 -0.08 -0.04 2.99 2.91 2dnpA3 LYS 80 HE3 -0.05 -0.02 -0.09 -0.04 2.99 2.80 2dnpA3 ILE 81 H -0.10 0.56 0.16 -0.55 8.25 8.32 2dnpA3 ILE 81 HA 0.05 -0.01 1.09 -0.75 4.18 4.56 2dnpA3 ILE 81 HB -0.30 0.06 0.13 -0.04 1.89 1.75 2dnpA3 ILE 81 HG12 0.07 -0.03 -0.13 -0.04 1.49 1.36 2dnpA3 ILE 81 HG13 0.03 -0.15 -0.36 -0.04 1.21 0.69 2dnpA3 ILE 81 HG23 0.21 0.04 -0.20 -0.04 0.93 0.94 2dnpA3 ILE 81 HD13 0.04 0.02 -0.11 -0.04 0.88 0.79 2dnpA3 PHE 82 H 0.07 0.43 0.29 -0.55 8.34 8.58 2dnpA3 PHE 82 HA -0.68 0.22 0.84 -0.75 4.62 4.25 2dnpA3 PHE 82 HB2 -0.38 -0.05 0.10 -0.04 3.15 2.78 2dnpA3 PHE 82 HB3 -0.16 0.09 0.14 -0.04 3.06 3.09 2dnpA3 PHE 82 HD2 -0.37 0.01 -0.21 -0.04 7.28 6.67 2dnpA3 PHE 82 HE2 -0.16 -0.04 -0.09 -0.04 7.38 7.05 2dnpA3 PHE 82 HZ -0.14 -0.05 -0.03 -0.04 7.32 7.06 2dnpA3 VAL 83 H -0.88 0.63 0.35 -0.55 8.24 7.79 2dnpA3 VAL 83 HA 0.04 0.29 0.95 -0.75 4.13 4.66 2dnpA3 VAL 83 HB -0.11 -0.11 0.03 -0.04 2.12 1.89 2dnpA3 VAL 83 HG13 0.03 0.01 -0.30 -0.04 0.97 0.68 2dnpA3 VAL 83 HG23 0.17 0.02 -0.33 -0.04 0.95 0.77 2dnpA3 GLY 84 H 0.16 0.85 0.25 -0.55 8.43 9.15 2dnpA3 GLY 84 HA2 0.10 0.11 0.91 -0.51 4.01 4.62 2dnpA3 GLY 84 HA3 0.29 0.04 0.34 -0.51 4.01 4.17 2dnpA3 ASN 85 H 0.11 0.10 0.09 -0.55 8.53 8.28 2dnpA3 ASN 85 HA 0.05 0.01 0.27 -0.75 4.76 4.34 2dnpA3 ASN 85 HB2 0.06 -0.11 -0.17 -0.04 2.88 2.61 2dnpA3 ASN 85 HB3 0.04 0.14 0.35 -0.04 2.79 3.27 2dnpA3 ASN 85 HD21 0.02 -0.02 -0.20 -0.04 7.03 6.79 2dnpA3 ASN 85 HD22 0.02 -0.16 -0.03 -0.04 7.74 7.53 2dnpA3 VAL 86 H 0.03 0.24 -0.10 -0.55 8.24 7.86 2dnpA3 VAL 86 HA 0.01 0.02 0.46 -0.75 4.13 3.86 2dnpA3 VAL 86 HB -0.02 0.28 0.11 -0.04 2.12 2.45 2dnpA3 VAL 86 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.72 2dnpA3 VAL 86 HG23 -0.02 -0.03 -0.22 -0.04 0.95 0.63 2dnpA3 SER 87 H 0.01 0.19 0.12 -0.55 8.46 8.23 2dnpA3 SER 87 HA 0.01 -0.01 0.30 -0.75 4.49 4.04 2dnpA3 SER 87 HB2 0.00 0.22 0.14 -0.04 3.95 4.26 2dnpA3 SER 87 HB3 0.00 -0.09 -0.13 -0.04 3.93 3.66 2dnpA3 ALA 88 H 0.00 0.10 0.18 -0.55 8.40 8.14 2dnpA3 ALA 88 HA -0.00 0.21 0.48 -0.75 4.34 4.27 2dnpA3 ALA 88 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 2dnpA3 ALA 89 H 0.00 0.04 -0.23 -0.55 8.40 7.66 2dnpA3 ALA 89 HA -0.00 0.18 0.60 -0.75 4.34 4.37 2dnpA3 ALA 89 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 2dnpA3 CYS 90 H -0.00 0.49 -0.86 -0.55 8.50 7.58 2dnpA3 CYS 90 HA -0.00 0.05 0.80 -0.75 4.58 4.67 2dnpA3 CYS 90 HB2 -0.00 -0.07 -0.10 -0.04 2.97 2.76 2dnpA3 CYS 90 HB3 -0.00 0.11 -0.10 -0.04 2.97 2.94 2dnpA3 THR 91 H 0.00 0.12 0.12 -0.55 8.28 7.98 2dnpA3 THR 91 HA -0.00 0.25 0.80 -0.75 4.39 4.69 2dnpA3 THR 91 HB 0.00 -0.09 0.03 -0.04 4.32 4.22 2dnpA3 THR 91 HG23 -0.00 0.04 -0.11 -0.04 1.22 1.11 2dnpA3 SER 92 H -0.00 0.24 0.13 -0.55 8.46 8.29 2dnpA3 SER 92 HA 0.01 0.11 0.29 -0.75 4.49 4.15 2dnpA3 SER 92 HB2 0.01 0.06 -0.04 -0.04 3.95 3.94 2dnpA3 SER 92 HB3 -0.00 0.08 0.12 -0.04 3.93 4.09 2dnpA3 GLN 93 H 0.01 0.13 -0.10 -0.55 8.47 7.96 2dnpA3 GLN 93 HA 0.02 0.06 0.28 -0.75 4.36 3.97 2dnpA3 GLN 93 HB2 0.01 -0.02 -0.03 -0.04 2.15 2.07 2dnpA3 GLN 93 HB3 0.01 0.06 -0.01 -0.04 2.02 2.04 2dnpA3 GLN 93 HG2 0.01 0.07 0.01 -0.04 2.40 2.45 2dnpA3 GLN 93 HG3 0.01 0.03 0.05 -0.04 2.39 2.43 2dnpA3 GLN 93 HE21 0.00 0.05 0.03 -0.04 6.97 7.02 2dnpA3 GLN 93 HE22 0.00 0.02 0.04 -0.04 7.69 7.71 2dnpA3 GLU 94 H 0.02 0.14 -0.69 -0.55 8.60 7.52 2dnpA3 GLU 94 HA 0.01 0.02 0.35 -0.75 4.29 3.93 2dnpA3 GLU 94 HB2 0.01 -0.10 0.12 -0.04 2.09 2.07 2dnpA3 GLU 94 HB3 0.01 0.08 0.09 -0.04 1.99 2.13 2dnpA3 GLU 94 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2dnpA3 GLU 94 HG3 0.00 0.03 -0.11 -0.04 2.34 2.22 2dnpA3 LEU 95 H 0.04 0.34 -0.02 -0.55 8.37 8.19 2dnpA3 LEU 95 HA 0.09 0.04 0.34 -0.75 4.35 4.06 2dnpA3 LEU 95 HB2 0.07 0.02 0.02 -0.04 1.64 1.71 2dnpA3 LEU 95 HB3 0.10 -0.01 0.00 -0.04 1.64 1.69 2dnpA3 LEU 95 HG 0.44 -0.03 -0.21 -0.04 1.64 1.80 2dnpA3 LEU 95 HD13 0.16 0.01 -0.11 -0.04 0.93 0.94 2dnpA3 LEU 95 HD23 0.06 0.00 -0.19 -0.04 0.89 0.72 2dnpA3 ARG 96 H 0.08 0.50 -0.18 -0.55 8.46 8.31 2dnpA3 ARG 96 HA 0.14 0.01 0.24 -0.75 4.34 3.98 2dnpA3 ARG 96 HB2 0.05 -0.04 -0.07 -0.04 1.90 1.80 2dnpA3 ARG 96 HB3 0.05 0.05 0.02 -0.04 1.80 1.87 2dnpA3 ARG 96 HG2 0.05 0.02 -0.23 -0.04 1.67 1.47 2dnpA3 ARG 96 HG3 0.05 -0.00 -0.10 -0.04 1.67 1.58 2dnpA3 ARG 96 HD2 0.02 -0.03 -0.08 -0.04 3.22 3.09 2dnpA3 ARG 96 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 2dnpA3 SER 97 H 0.06 0.64 -0.21 -0.55 8.46 8.40 2dnpA3 SER 97 HA 0.04 -0.02 0.34 -0.75 4.49 4.09 2dnpA3 SER 97 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 2dnpA3 SER 97 HB3 0.02 0.17 0.18 -0.04 3.93 4.25 2dnpA3 LEU 98 H 0.03 0.52 -0.16 -0.55 8.37 8.21 2dnpA3 LEU 98 HA -0.06 -0.02 0.33 -0.75 4.35 3.85 2dnpA3 LEU 98 HB2 -0.08 0.20 0.19 -0.04 1.64 1.91 2dnpA3 LEU 98 HB3 -0.28 -0.03 -0.06 -0.04 1.64 1.23 2dnpA3 LEU 98 HG -0.04 0.04 0.05 -0.04 1.64 1.66 2dnpA3 LEU 98 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.69 2dnpA3 LEU 98 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 2dnpA3 PHE 99 H 0.15 0.49 -0.14 -0.55 8.34 8.28 2dnpA3 PHE 99 HA -0.01 -0.02 0.27 -0.75 4.62 4.11 2dnpA3 PHE 99 HB2 0.02 0.09 -0.00 -0.04 3.15 3.21 2dnpA3 PHE 99 HB3 0.01 -0.01 -0.21 -0.04 3.06 2.81 2dnpA3 PHE 99 HD2 -0.00 0.14 -0.15 -0.04 7.28 7.22 2dnpA3 PHE 99 HE2 -0.01 -0.04 -0.16 -0.04 7.38 7.12 2dnpA3 PHE 99 HZ -0.02 -0.02 -0.21 -0.04 7.32 7.03 2dnpA3 GLU 100 H 0.15 0.62 -0.21 -0.55 8.60 8.61 2dnpA3 GLU 100 HA 0.08 0.07 0.41 -0.75 4.29 4.10 2dnpA3 GLU 100 HB2 0.06 0.11 0.21 -0.04 2.09 2.43 2dnpA3 GLU 100 HB3 0.04 -0.10 -0.02 -0.04 1.99 1.86 2dnpA3 GLU 100 HG2 0.06 -0.12 0.07 -0.04 2.34 2.30 2dnpA3 GLU 100 HG3 0.07 0.13 -0.08 -0.04 2.34 2.43 2dnpA3 ARG 101 H 0.02 0.64 -0.20 -0.55 8.46 8.37 2dnpA3 ARG 101 HA 0.01 -0.02 0.48 -0.75 4.34 4.05 2dnpA3 ARG 101 HB2 -0.02 0.20 0.15 -0.04 1.90 2.18 2dnpA3 ARG 101 HB3 -0.02 -0.08 0.00 -0.04 1.80 1.67 2dnpA3 ARG 101 HG2 -0.00 -0.07 0.01 -0.04 1.67 1.57 2dnpA3 ARG 101 HG3 0.00 0.06 0.00 -0.04 1.67 1.70 2dnpA3 ARG 101 HD2 -0.02 0.03 -0.06 -0.04 3.22 3.14 2dnpA3 ARG 101 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.10 2dnpA3 ARG 102 H -0.01 0.45 -0.16 -0.55 8.46 8.19 2dnpA3 ARG 102 HA -0.02 0.04 0.59 -0.75 4.34 4.19 2dnpA3 ARG 102 HB2 -0.07 0.07 0.08 -0.04 1.90 1.93 2dnpA3 ARG 102 HB3 -0.05 -0.10 0.15 -0.04 1.80 1.76 2dnpA3 ARG 102 HG2 -0.10 -0.05 -0.03 -0.04 1.67 1.45 2dnpA3 ARG 102 HG3 -0.06 -0.02 -0.05 -0.04 1.67 1.50 2dnpA3 ARG 102 HD2 -0.07 -0.02 -0.00 -0.04 3.22 3.09 2dnpA3 ARG 102 HD3 -0.16 -0.01 -0.11 -0.04 3.22 2.90 2dnpA3 GLY 103 H 0.02 0.29 -0.90 -0.55 8.43 7.30 2dnpA3 GLY 103 HA2 0.01 -0.12 0.25 -0.51 4.01 3.65 2dnpA3 GLY 103 HA3 0.02 0.03 0.62 -0.51 4.01 4.17 2dnpA3 ARG 104 H 0.03 -0.05 0.15 -0.55 8.46 8.04 2dnpA3 ARG 104 HA 0.04 0.18 0.50 -0.75 4.34 4.30 2dnpA3 ARG 104 HB2 0.03 0.08 0.13 -0.04 1.90 2.10 2dnpA3 ARG 104 HB3 0.04 -0.23 0.19 -0.04 1.80 1.76 2dnpA3 ARG 104 HG2 0.05 -0.05 -0.05 -0.04 1.67 1.57 2dnpA3 ARG 104 HG3 0.05 0.02 -0.33 -0.04 1.67 1.37 2dnpA3 ARG 104 HD2 0.03 0.04 -0.07 -0.04 3.22 3.19 2dnpA3 ARG 104 HD3 0.03 0.06 0.05 -0.04 3.22 3.32 2dnpA3 VAL 105 H 0.05 0.21 0.12 -0.55 8.24 8.07 2dnpA3 VAL 105 HA 0.06 0.15 0.98 -0.75 4.13 4.57 2dnpA3 VAL 105 HB 0.06 -0.03 0.06 -0.04 2.12 2.18 2dnpA3 VAL 105 HG13 0.02 -0.02 -0.26 -0.04 0.97 0.66 2dnpA3 VAL 105 HG23 0.13 0.05 -0.53 -0.04 0.95 0.56 2dnpA3 ILE 106 H 0.07 0.12 0.00 -0.55 8.25 7.89 2dnpA3 ILE 106 HA 0.03 0.12 0.54 -0.75 4.18 4.11 2dnpA3 ILE 106 HB 0.06 -0.07 0.04 -0.04 1.89 1.87 2dnpA3 ILE 106 HG12 0.04 0.05 -0.06 -0.04 1.49 1.48 2dnpA3 ILE 106 HG13 0.07 -0.12 -0.11 -0.04 1.21 1.01 2dnpA3 ILE 106 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 2dnpA3 ILE 106 HD13 0.06 0.01 -0.07 -0.04 0.88 0.83 2dnpA3 GLU 107 H 0.04 0.09 0.06 -0.55 8.60 8.25 2dnpA3 GLU 107 HA -0.05 0.24 0.91 -0.75 4.29 4.64 2dnpA3 GLU 107 HB2 -0.26 -0.04 0.06 -0.04 2.09 1.81 2dnpA3 GLU 107 HB3 -0.31 0.01 -0.04 -0.04 1.99 1.61 2dnpA3 GLU 107 HG2 -0.12 0.04 0.00 -0.04 2.34 2.23 2dnpA3 GLU 107 HG3 -0.09 -0.00 -0.21 -0.04 2.34 2.00 2dnpA3 CYS 108 H -0.04 0.22 0.07 -0.55 8.50 8.20 2dnpA3 CYS 108 HA 0.03 0.11 0.78 -0.75 4.58 4.75 2dnpA3 CYS 108 HB2 0.01 0.13 -0.24 -0.04 2.97 2.82 2dnpA3 CYS 108 HB3 0.01 -0.02 0.00 -0.04 2.97 2.92 2dnpA3 ASP 109 H 0.07 0.75 0.34 -0.55 8.40 9.01 2dnpA3 ASP 109 HA 0.00 0.15 0.97 -0.75 4.63 5.00 2dnpA3 ASP 109 HB2 0.04 -0.01 0.06 -0.04 2.71 2.76 2dnpA3 ASP 109 HB3 0.02 0.04 -0.04 -0.04 2.70 2.67 2dnpA3 VAL 110 H -0.01 0.19 0.18 -0.55 8.24 8.05 2dnpA3 VAL 110 HA -0.03 0.05 1.07 -0.75 4.13 4.46 2dnpA3 VAL 110 HB -0.03 -0.06 0.11 -0.04 2.12 2.10 2dnpA3 VAL 110 HG13 -0.06 0.06 -0.13 -0.04 0.97 0.79 2dnpA3 VAL 110 HG23 -0.00 -0.02 -0.15 -0.04 0.95 0.73 2dnpA3 VAL 111 H -0.17 0.37 0.39 -0.55 8.24 8.28 2dnpA3 VAL 111 HA -0.19 0.12 0.79 -0.75 4.13 4.10 2dnpA3 VAL 111 HB -1.39 -0.02 -0.15 -0.04 2.12 0.52 2dnpA3 VAL 111 HG13 -0.50 -0.01 0.07 -0.04 0.97 0.49 2dnpA3 VAL 111 HG23 0.05 -0.03 -0.28 -0.04 0.95 0.65 2dnpA3 LYS 112 H -0.27 0.06 0.12 -0.55 8.42 7.78 2dnpA3 LYS 112 HA -0.09 0.08 0.36 -0.75 4.32 3.92 2dnpA3 LYS 112 HB2 -0.10 -0.11 0.20 -0.04 1.87 1.82 2dnpA3 LYS 112 HB3 -0.02 0.06 0.08 -0.04 1.79 1.86 2dnpA3 LYS 112 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 2dnpA3 LYS 112 HG3 -0.05 0.00 0.12 -0.04 1.46 1.50 2dnpA3 LYS 112 HD2 0.01 0.02 0.05 -0.04 1.69 1.74 2dnpA3 LYS 112 HD3 0.03 -0.04 0.08 -0.04 1.68 1.70 2dnpA3 LYS 112 HE2 0.06 0.00 0.03 -0.04 2.99 3.04 2dnpA3 LYS 112 HE3 0.04 -0.01 0.04 -0.04 2.99 3.02 2dnpA3 ASP 113 H -0.13 -0.09 0.01 -0.55 8.40 7.64 2dnpA3 ASP 113 HA -0.01 0.32 0.90 -0.75 4.63 5.09 2dnpA3 ASP 113 HB2 0.10 -0.05 0.06 -0.04 2.71 2.77 2dnpA3 ASP 113 HB3 0.07 0.03 0.05 -0.04 2.70 2.80 2dnpA3 TYR 114 H -0.14 -0.14 0.02 -0.55 8.29 7.48 2dnpA3 TYR 114 HA -0.16 0.24 0.87 -0.75 4.56 4.75 2dnpA3 TYR 114 HB2 -1.00 0.01 0.12 -0.04 3.06 2.15 2dnpA3 TYR 114 HB3 0.12 -0.04 0.07 -0.04 2.98 3.10 2dnpA3 TYR 114 HD2 0.06 0.01 -0.06 -0.04 7.15 7.12 2dnpA3 TYR 114 HE2 0.20 0.03 -0.03 -0.04 6.85 7.00 2dnpA3 ALA 115 H -0.55 0.33 0.36 -0.55 8.40 7.99 2dnpA3 ALA 115 HA -0.08 -0.11 0.80 -0.75 4.34 4.19 2dnpA3 ALA 115 HB3 -0.08 0.03 0.01 -0.04 1.41 1.32 2dnpA3 PHE 116 H 0.10 0.79 0.36 -0.55 8.34 9.04 2dnpA3 PHE 116 HA -0.07 0.30 1.02 -0.75 4.62 5.11 2dnpA3 PHE 116 HB2 0.06 -0.02 0.04 -0.04 3.15 3.19 2dnpA3 PHE 116 HB3 0.13 -0.03 -0.08 -0.04 3.06 3.05 2dnpA3 PHE 116 HD2 0.06 -0.07 -0.24 -0.04 7.28 6.99 2dnpA3 PHE 116 HE2 0.22 -0.02 -0.10 -0.04 7.38 7.44 2dnpA3 PHE 116 HZ 0.29 0.02 -0.05 -0.04 7.32 7.54 2dnpA3 VAL 117 H -0.13 0.74 0.28 -0.55 8.24 8.58 2dnpA3 VAL 117 HA -0.01 0.12 1.06 -0.75 4.13 4.54 2dnpA3 VAL 117 HB -1.14 -0.01 0.06 -0.04 2.12 0.98 2dnpA3 VAL 117 HG13 -0.65 0.03 -0.18 -0.04 0.97 0.12 2dnpA3 VAL 117 HG23 -0.21 -0.03 -0.30 -0.04 0.95 0.37 2dnpA3 HIS 118 H 0.23 0.47 0.17 -0.55 8.41 8.73 2dnpA3 HIS 118 HA 0.07 0.13 0.65 -0.75 4.63 4.72 2dnpA3 HIS 118 HB2 0.03 -0.21 0.14 -0.04 3.26 3.18 2dnpA3 HIS 118 HB3 0.07 0.09 0.06 -0.04 3.20 3.38 2dnpA3 HIS 118 HD2 0.03 0.04 -0.09 -0.04 6.97 6.90 2dnpA3 HIS 118 HE1 0.03 -0.01 -0.14 -0.04 7.75 7.59 2dnpA3 MET 119 H 0.23 0.18 0.08 -0.55 8.47 8.42 2dnpA3 MET 119 HA 0.10 0.12 0.92 -0.75 4.52 4.91 2dnpA3 MET 119 HB2 0.04 -0.08 -0.08 -0.04 2.15 1.99 2dnpA3 MET 119 HB3 0.04 -0.00 -0.01 -0.04 2.03 2.01 2dnpA3 MET 119 HG2 0.07 0.32 -0.11 -0.04 2.63 2.88 2dnpA3 MET 119 HG3 -0.03 -0.07 -0.61 -0.04 2.56 1.80 2dnpA3 MET 119 HE3 0.06 0.07 -0.40 -0.04 2.10 1.78 2dnpA3 GLU 120 H 0.10 0.28 0.07 -0.55 8.60 8.50 2dnpA3 GLU 120 HA 0.23 0.14 0.75 -0.75 4.29 4.65 2dnpA3 GLU 120 HB2 0.09 0.01 0.01 -0.04 2.09 2.16 2dnpA3 GLU 120 HB3 0.08 -0.06 0.13 -0.04 1.99 2.10 2dnpA3 GLU 120 HG2 0.10 -0.01 -0.24 -0.04 2.34 2.16 2dnpA3 GLU 120 HG3 0.10 0.03 -0.01 -0.04 2.34 2.42 2dnpA3 LYS 121 H 0.06 0.07 0.13 -0.55 8.42 8.12 2dnpA3 LYS 121 HA 0.06 0.10 0.57 -0.75 4.32 4.30 2dnpA3 LYS 121 HB2 -0.00 0.00 0.22 -0.04 1.87 2.04 2dnpA3 LYS 121 HB3 -0.02 -0.10 0.03 -0.04 1.79 1.66 2dnpA3 LYS 121 HG2 0.03 0.06 0.06 -0.04 1.46 1.57 2dnpA3 LYS 121 HG3 0.04 -0.02 0.08 -0.04 1.46 1.52 2dnpA3 LYS 121 HD2 0.00 -0.02 0.05 -0.04 1.69 1.68 2dnpA3 LYS 121 HD3 0.02 0.07 0.03 -0.04 1.68 1.76 2dnpA3 LYS 121 HE2 0.02 -0.02 0.08 -0.04 2.99 3.04 2dnpA3 LYS 121 HE3 0.01 -0.08 0.10 -0.04 2.99 2.98 2dnpA3 GLU 122 H 0.03 0.21 0.23 -0.55 8.60 8.53 2dnpA3 GLU 122 HA -1.14 0.13 0.41 -0.75 4.29 2.94 2dnpA3 GLU 122 HB2 0.33 0.12 0.13 -0.04 2.09 2.63 2dnpA3 GLU 122 HB3 0.03 -0.06 0.21 -0.04 1.99 2.13 2dnpA3 GLU 122 HG2 -0.34 -0.04 -0.35 -0.04 2.34 1.57 2dnpA3 GLU 122 HG3 -0.64 0.05 -0.01 -0.04 2.34 1.70 2dnpA3 ALA 123 H -0.09 0.13 0.05 -0.55 8.40 7.95 2dnpA3 ALA 123 HA -0.11 0.08 0.35 -0.75 4.34 3.91 2dnpA3 ALA 123 HB3 -0.04 0.04 0.07 -0.04 1.41 1.43 2dnpA3 ASP 124 H -0.09 -0.02 -0.43 -0.55 8.40 7.31 2dnpA3 ASP 124 HA -0.05 0.08 0.44 -0.75 4.63 4.34 2dnpA3 ASP 124 HB2 -0.04 0.00 0.09 -0.04 2.71 2.72 2dnpA3 ASP 124 HB3 -0.02 0.44 0.30 -0.04 2.70 3.39 2dnpA3 ALA 125 H -0.23 0.28 -0.26 -0.55 8.40 7.64 2dnpA3 ALA 125 HA -0.06 0.03 0.31 -0.75 4.34 3.87 2dnpA3 ALA 125 HB3 -0.53 0.01 0.09 -0.04 1.41 0.94 2dnpA3 LYS 126 H -0.26 0.44 -0.09 -0.55 8.42 7.95 2dnpA3 LYS 126 HA -0.09 -0.02 0.38 -0.75 4.32 3.84 2dnpA3 LYS 126 HB2 -0.13 0.10 0.13 -0.04 1.87 1.93 2dnpA3 LYS 126 HB3 -0.08 0.01 -0.03 -0.04 1.79 1.65 2dnpA3 LYS 126 HG2 -0.09 -0.00 0.00 -0.04 1.46 1.33 2dnpA3 LYS 126 HG3 -0.13 -0.04 0.01 -0.04 1.46 1.26 2dnpA3 LYS 126 HD2 -0.46 0.03 0.00 -0.04 1.69 1.22 2dnpA3 LYS 126 HD3 -0.23 -0.02 -0.10 -0.04 1.68 1.30 2dnpA3 LYS 126 HE2 -0.22 -0.02 -0.05 -0.04 2.99 2.66 2dnpA3 LYS 126 HE3 -0.46 -0.01 -0.06 -0.04 2.99 2.41 2dnpA3 ALA 127 H -0.09 0.46 -0.11 -0.55 8.40 8.11 2dnpA3 ALA 127 HA -0.05 -0.02 0.37 -0.75 4.34 3.89 2dnpA3 ALA 127 HB3 -0.05 0.04 0.13 -0.04 1.41 1.49 2dnpA3 ALA 128 H -0.04 0.69 -0.19 -0.55 8.40 8.32 2dnpA3 ALA 128 HA -0.10 0.01 0.40 -0.75 4.34 3.89 2dnpA3 ALA 128 HB3 -0.06 0.04 0.03 -0.04 1.41 1.38 2dnpA3 ILE 129 H 0.00 0.53 -0.07 -0.55 8.25 8.16 2dnpA3 ILE 129 HA 0.01 -0.06 0.30 -0.75 4.18 3.67 2dnpA3 ILE 129 HB -0.00 0.16 0.10 -0.04 1.89 2.11 2dnpA3 ILE 129 HG12 0.14 -0.08 -0.10 -0.04 1.49 1.41 2dnpA3 ILE 129 HG13 0.07 0.40 0.07 -0.04 1.21 1.70 2dnpA3 ILE 129 HG23 0.03 -0.05 -0.08 -0.04 0.93 0.78 2dnpA3 ILE 129 HD13 0.03 -0.08 -0.10 -0.04 0.88 0.69 2dnpA3 ALA 130 H -0.04 0.42 -0.59 -0.55 8.40 7.65 2dnpA3 ALA 130 HA -0.02 0.06 0.57 -0.75 4.34 4.19 2dnpA3 ALA 130 HB3 -0.03 0.01 0.08 -0.04 1.41 1.42 2dnpA3 GLN 131 H -0.06 0.50 0.10 -0.55 8.47 8.47 2dnpA3 GLN 131 HA -0.05 0.07 0.54 -0.75 4.36 4.17 2dnpA3 GLN 131 HB2 -0.08 0.07 0.13 -0.04 2.15 2.23 2dnpA3 GLN 131 HB3 -0.07 -0.05 0.08 -0.04 2.02 1.94 2dnpA3 GLN 131 HG2 -0.04 0.03 0.03 -0.04 2.40 2.37 2dnpA3 GLN 131 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 2dnpA3 GLN 131 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.83 2dnpA3 GLN 131 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 2dnpA3 LEU 132 H -0.08 0.28 -0.46 -0.55 8.37 7.56 2dnpA3 LEU 132 HA -0.11 0.11 0.79 -0.75 4.35 4.39 2dnpA3 LEU 132 HB2 -0.17 0.07 -0.06 -0.04 1.64 1.44 2dnpA3 LEU 132 HB3 -0.16 -0.09 -0.14 -0.04 1.64 1.20 2dnpA3 LEU 132 HG -0.31 0.05 -0.20 -0.04 1.64 1.14 2dnpA3 LEU 132 HD13 -1.13 -0.04 -0.23 -0.04 0.93 -0.50 2dnpA3 LEU 132 HD23 -0.26 -0.01 -0.09 -0.04 0.89 0.49 2dnpA3 ASN 133 H -0.04 0.47 0.02 -0.55 8.53 8.43 2dnpA3 ASN 133 HA 0.00 -0.34 0.54 -0.75 4.76 4.21 2dnpA3 ASN 133 HB2 0.01 0.09 0.34 -0.04 2.88 3.28 2dnpA3 ASN 133 HB3 -0.01 0.06 0.39 -0.04 2.79 3.19 2dnpA3 ASN 133 HD21 -0.00 0.01 0.11 -0.04 7.03 7.10 2dnpA3 ASN 133 HD22 0.00 -0.08 0.04 -0.04 7.74 7.65 2dnpA3 GLY 134 H -0.00 0.45 0.49 -0.55 8.43 8.81 2dnpA3 GLY 134 HA2 -0.00 -0.07 0.33 -0.51 4.01 3.76 2dnpA3 GLY 134 HA3 -0.01 0.14 0.87 -0.51 4.01 4.50 2dnpA3 LYS 135 H -0.03 0.43 -0.33 -0.55 8.42 7.94 2dnpA3 LYS 135 HA -0.03 -0.08 0.33 -0.75 4.32 3.78 2dnpA3 LYS 135 HB2 -0.05 0.29 0.21 -0.04 1.87 2.28 2dnpA3 LYS 135 HB3 -0.05 -0.03 0.17 -0.04 1.79 1.83 2dnpA3 LYS 135 HG2 -0.04 -0.09 -0.27 -0.04 1.46 1.01 2dnpA3 LYS 135 HG3 -0.03 -0.07 -0.00 -0.04 1.46 1.31 2dnpA3 LYS 135 HD2 -0.06 0.21 0.08 -0.04 1.69 1.87 2dnpA3 LYS 135 HD3 -0.08 -0.07 -0.02 -0.04 1.68 1.47 2dnpA3 LYS 135 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.83 2dnpA3 LYS 135 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 2dnpA3 GLU 136 H -0.02 0.07 0.16 -0.55 8.60 8.27 2dnpA3 GLU 136 HA -0.01 0.09 0.48 -0.75 4.29 4.09 2dnpA3 GLU 136 HB2 -0.01 0.06 0.06 -0.04 2.09 2.17 2dnpA3 GLU 136 HB3 -0.01 -0.04 0.15 -0.04 1.99 2.04 2dnpA3 GLU 136 HG2 -0.01 -0.18 -0.35 -0.04 2.34 1.76 2dnpA3 GLU 136 HG3 -0.00 0.07 -0.42 -0.04 2.34 1.95 2dnpA3 VAL 137 H -0.01 0.64 0.20 -0.55 8.24 8.52 2dnpA3 VAL 137 HA -0.01 0.10 0.95 -0.75 4.13 4.42 2dnpA3 VAL 137 HB -0.01 0.09 0.17 -0.04 2.12 2.34 2dnpA3 VAL 137 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 2dnpA3 VAL 137 HG23 -0.02 0.01 -0.28 -0.04 0.95 0.61 2dnpA3 LYS 138 H -0.01 0.21 0.11 -0.55 8.42 8.18 2dnpA3 LYS 138 HA -0.00 0.05 0.32 -0.75 4.32 3.94 2dnpA3 LYS 138 HB2 -0.00 0.17 -0.19 -0.04 1.87 1.80 2dnpA3 LYS 138 HB3 -0.00 -0.03 0.21 -0.04 1.79 1.93 2dnpA3 LYS 138 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.32 2dnpA3 LYS 138 HG3 -0.00 0.04 -0.16 -0.04 1.46 1.29 2dnpA3 LYS 138 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.69 2dnpA3 LYS 138 HD3 -0.00 0.00 0.04 -0.04 1.68 1.68 2dnpA3 LYS 138 HE2 -0.00 0.37 0.03 -0.04 2.99 3.35 2dnpA3 LYS 138 HE3 -0.00 -0.10 0.00 -0.04 2.99 2.85 2dnpA3 GLY 139 H -0.00 0.09 -0.39 -0.55 8.43 7.58 2dnpA3 GLY 139 HA2 -0.00 0.00 0.24 -0.51 4.01 3.75 2dnpA3 GLY 139 HA3 -0.00 0.12 0.48 -0.51 4.01 4.10 2dnpA3 LYS 140 H 0.00 0.35 -0.96 -0.55 8.42 7.26 2dnpA3 LYS 140 HA 0.01 0.09 0.83 -0.75 4.32 4.50 2dnpA3 LYS 140 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 2dnpA3 LYS 140 HB3 0.01 0.06 -0.02 -0.04 1.79 1.80 2dnpA3 LYS 140 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 2dnpA3 LYS 140 HG3 0.00 0.07 0.03 -0.04 1.46 1.52 2dnpA3 LYS 140 HD2 0.01 -0.08 -0.05 -0.04 1.69 1.53 2dnpA3 LYS 140 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 2dnpA3 LYS 140 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2dnpA3 LYS 140 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 2dnpA3 ARG 141 H 0.01 0.12 0.15 -0.55 8.46 8.18 2dnpA3 ARG 141 HA -0.00 0.08 0.60 -0.75 4.34 4.27 2dnpA3 ARG 141 HB2 0.01 -0.11 0.17 -0.04 1.90 1.93 2dnpA3 ARG 141 HB3 0.00 0.14 -0.00 -0.04 1.80 1.90 2dnpA3 ARG 141 HG2 -0.00 0.03 -0.04 -0.04 1.67 1.62 2dnpA3 ARG 141 HG3 0.00 -0.07 0.03 -0.04 1.67 1.59 2dnpA3 ARG 141 HD2 -0.00 0.07 0.03 -0.04 3.22 3.28 2dnpA3 ARG 141 HD3 -0.00 -0.05 0.00 -0.04 3.22 3.13 2dnpA3 ILE 142 H -0.00 0.39 0.28 -0.55 8.25 8.37 2dnpA3 ILE 142 HA 0.02 0.23 0.60 -0.75 4.18 4.28 2dnpA3 ILE 142 HB 0.02 -0.05 -0.13 -0.04 1.89 1.69 2dnpA3 ILE 142 HG12 -0.02 0.22 0.10 -0.04 1.49 1.76 2dnpA3 ILE 142 HG13 -0.01 -0.07 -0.06 -0.04 1.21 1.03 2dnpA3 ILE 142 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.85 2dnpA3 ILE 142 HD13 -0.03 -0.04 -0.13 -0.04 0.88 0.64 2dnpA3 ASN 143 H 0.06 0.72 0.16 -0.55 8.53 8.92 2dnpA3 ASN 143 HA 0.04 0.13 0.89 -0.75 4.76 5.06 2dnpA3 ASN 143 HB2 0.08 -0.07 0.05 -0.04 2.88 2.90 2dnpA3 ASN 143 HB3 0.07 -0.01 -0.03 -0.04 2.79 2.78 2dnpA3 ASN 143 HD21 0.04 -0.09 -0.06 -0.04 7.03 6.89 2dnpA3 ASN 143 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 2dnpA3 VAL 144 H 0.04 0.17 0.13 -0.55 8.24 8.03 2dnpA3 VAL 144 HA 0.13 0.36 1.04 -0.75 4.13 4.90 2dnpA3 VAL 144 HB 0.04 0.00 0.03 -0.04 2.12 2.15 2dnpA3 VAL 144 HG13 0.22 -0.00 -0.12 -0.04 0.97 1.03 2dnpA3 VAL 144 HG23 0.06 0.00 -0.32 -0.04 0.95 0.65 2dnpA3 GLU 145 H 0.13 0.59 0.28 -0.55 8.60 9.06 2dnpA3 GLU 145 HA 0.05 0.07 0.61 -0.75 4.29 4.26 2dnpA3 GLU 145 HB2 0.01 0.01 0.03 -0.04 2.09 2.10 2dnpA3 GLU 145 HB3 0.03 0.11 -0.24 -0.04 1.99 1.85 2dnpA3 GLU 145 HG2 0.08 0.01 -0.07 -0.04 2.34 2.31 2dnpA3 GLU 145 HG3 -0.01 0.03 -0.24 -0.04 2.34 2.08 2dnpA3 LEU 146 H 0.05 0.15 0.11 -0.55 8.37 8.13 2dnpA3 LEU 146 HA 0.10 0.00 0.48 -0.75 4.35 4.18 2dnpA3 LEU 146 HB2 0.05 0.01 0.08 -0.04 1.64 1.75 2dnpA3 LEU 146 HB3 0.07 -0.00 0.07 -0.04 1.64 1.74 2dnpA3 LEU 146 HG 0.21 -0.03 -0.64 -0.04 1.64 1.14 2dnpA3 LEU 146 HD13 0.30 0.01 -0.01 -0.04 0.93 1.19 2dnpA3 LEU 146 HD23 0.21 0.02 -0.09 -0.04 0.89 0.99 2dnpA3 SER 147 H 0.12 0.36 0.47 -0.55 8.46 8.86 2dnpA3 SER 147 HA 0.07 0.10 0.53 -0.75 4.49 4.44 2dnpA3 SER 147 HB2 0.14 -0.12 -0.03 -0.04 3.95 3.90 2dnpA3 SER 147 HB3 0.16 0.00 0.08 -0.04 3.93 4.13 2dnpA3 THR 148 H 0.15 0.18 0.10 -0.55 8.28 8.16 2dnpA3 THR 148 HA 0.05 0.17 0.84 -0.75 4.39 4.69 2dnpA3 THR 148 HB -0.02 -0.08 0.23 -0.04 4.32 4.40 2dnpA3 THR 148 HG23 -0.08 0.06 -0.03 -0.04 1.22 1.13 2dnpA3 LYS 149 H 0.06 0.24 0.04 -0.55 8.42 8.20 2dnpA3 LYS 149 HA 0.15 -0.00 0.31 -0.75 4.32 4.02 2dnpA3 LYS 149 HB2 0.06 -0.11 0.11 -0.04 1.87 1.89 2dnpA3 LYS 149 HB3 0.05 0.10 0.08 -0.04 1.79 1.98 2dnpA3 LYS 149 HG2 0.03 0.01 0.04 -0.04 1.46 1.49 2dnpA3 LYS 149 HG3 0.03 -0.01 -0.25 -0.04 1.46 1.19 2dnpA3 LYS 149 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 2dnpA3 LYS 149 HD3 0.02 0.05 0.03 -0.04 1.68 1.73 2dnpA3 LYS 149 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2dnpA3 LYS 149 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 2dnpA3 GLY 150 H 0.13 0.00 0.13 -0.55 8.43 8.14 2dnpA3 GLY 150 HA2 0.05 0.07 0.31 -0.51 4.01 3.94 2dnpA3 GLY 150 HA3 0.08 0.11 0.47 -0.51 4.01 4.16 2dnpA3 GLN 151 H 0.07 0.02 0.16 -0.55 8.47 8.18 2dnpA3 GLN 151 HA 0.09 0.05 0.46 -0.75 4.36 4.21 2dnpA3 GLN 151 HB2 0.04 0.05 0.03 -0.04 2.15 2.23 2dnpA3 GLN 151 HB3 0.05 -0.02 0.13 -0.04 2.02 2.14 2dnpA3 GLN 151 HG2 0.04 -0.08 0.12 -0.04 2.40 2.44 2dnpA3 GLN 151 HG3 0.03 0.04 -0.12 -0.04 2.39 2.30 2dnpA3 GLN 151 HE21 0.02 0.01 -0.06 -0.04 6.97 6.90 2dnpA3 GLN 151 HE22 0.02 0.02 -0.01 -0.04 7.69 7.67 2dnpA3 LYS 152 H 0.05 0.17 0.20 -0.55 8.42 8.30 2dnpA3 LYS 152 HA 0.03 0.14 0.81 -0.75 4.32 4.55 2dnpA3 LYS 152 HB2 0.06 0.11 -0.14 -0.04 1.87 1.85 2dnpA3 LYS 152 HB3 0.06 -0.05 0.05 -0.04 1.79 1.80 2dnpA3 LYS 152 HG2 0.03 0.01 0.06 -0.04 1.46 1.51 2dnpA3 LYS 152 HG3 0.04 -0.01 -0.03 -0.04 1.46 1.41 2dnpA3 LYS 152 HD2 0.04 -0.06 -0.18 -0.04 1.69 1.45 2dnpA3 LYS 152 HD3 0.03 -0.05 -0.87 -0.04 1.68 0.75 2dnpA3 LYS 152 HE2 0.02 -0.05 -0.33 -0.04 2.99 2.59 2dnpA3 LYS 152 HE3 0.02 0.07 -0.06 -0.04 2.99 2.98 2dnpA3 LYS 153 H 0.02 0.20 0.14 -0.55 8.42 8.22 2dnpA3 LYS 153 HA 0.02 0.13 0.97 -0.75 4.32 4.68 2dnpA3 LYS 153 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 2dnpA3 LYS 153 HB3 0.01 0.12 0.01 -0.04 1.79 1.89 2dnpA3 LYS 153 HG2 0.02 -0.06 -0.22 -0.04 1.46 1.15 2dnpA3 LYS 153 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 2dnpA3 LYS 153 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 2dnpA3 LYS 153 HD3 0.01 0.06 0.04 -0.04 1.68 1.75 2dnpA3 LYS 153 HE2 0.01 -0.04 0.15 -0.04 2.99 3.07 2dnpA3 LYS 153 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 2dnpA3 SER 154 H 0.01 0.12 0.17 -0.55 8.46 8.22 2dnpA3 SER 154 HA 0.01 0.21 0.86 -0.75 4.49 4.82 2dnpA3 SER 154 HB2 0.01 -0.00 0.02 -0.04 3.95 3.94 2dnpA3 SER 154 HB3 0.01 -0.00 0.13 -0.04 3.93 4.03 2dnpA3 GLY 155 H 0.01 0.21 0.17 -0.55 8.43 8.27 2dnpA3 GLY 155 HA2 0.01 0.18 0.78 -0.51 4.01 4.46 2dnpA3 GLY 155 HA3 0.01 0.04 0.24 -0.51 4.01 3.79 2dnpA3 PRO 156 HA 0.01 0.04 0.48 -0.51 4.44 4.45 2dnpA3 PRO 156 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 2dnpA3 PRO 156 HB3 0.00 0.02 0.08 -0.04 2.02 2.09 2dnpA3 PRO 156 HG2 0.00 0.03 0.14 -0.04 2.03 2.16 2dnpA3 PRO 156 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 2dnpA3 PRO 156 HD2 0.00 0.11 0.23 -0.04 3.68 3.98 2dnpA3 PRO 156 HD3 0.00 0.14 0.16 -0.04 3.65 3.92 2dnpA3 SER 157 H 0.01 0.19 0.24 -0.55 8.46 8.35 2dnpA3 SER 157 HA 0.00 0.13 0.95 -0.75 4.49 4.82 2dnpA3 SER 157 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 2dnpA3 SER 157 HB3 0.00 -0.02 0.08 -0.04 3.93 3.95 2dnpA3 SER 158 H 0.00 0.10 0.13 -0.55 8.46 8.14 2dnpA3 SER 158 HA 0.00 0.04 0.32 -0.75 4.49 4.10 2dnpA3 SER 158 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 2dnpA3 SER 158 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 2dnpA3 GLY 159 H 0.00 0.12 0.08 -0.55 8.43 8.09 2dnpA3 GLY 159 HA2 0.00 0.26 0.58 -0.51 4.01 4.34 2dnpA3 GLY 159 HA3 0.00 0.03 0.21 -0.51 4.01 3.75