============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 16 1.000 11.120 11.003 0.392 -99.200 -91.000 HIS 35 0.900 -6.917 -4.195 5.882 -99.200 -91.000 TYR 42 0.840 9.689 -3.421 2.183 -99.200 -91.000 HIS 44 0.900 15.703 -8.093 1.688 -99.200 -91.000 HIS 56 0.900 6.678 -6.324 -6.869 -99.200 -91.000 TRP 59 1.040 -4.229 3.041 -0.912 -99.200 -91.000 TRP6 59 1.020 -3.320 5.081 -0.152 -99.200 -91.000 TYR 68 0.840 20.308 -1.203 -6.568 -99.200 -91.000 PHE 87 1.000 2.779 6.169 -1.087 -99.200 -91.000 TRP 90 1.040 1.378 9.357 -7.535 -99.200 -91.000 TRP6 90 1.020 1.957 7.244 -6.660 -99.200 -91.000 PHE 100 1.000 -2.612 16.021 2.555 -99.200 -91.000 TYR 105 0.840 -3.686 9.927 3.575 -99.200 -91.000 PHE 112 1.000 -3.464 8.353 -7.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db2A14 GLY 51 HA2 -0.00 -0.06 0.18 -0.51 4.01 3.62 2db2A14 GLY 51 HA3 -0.00 -0.03 0.11 -0.51 4.01 3.58 2db2A14 SER 52 H -0.00 0.12 -0.00 -0.55 8.46 8.03 2db2A14 SER 52 HA -0.00 0.23 0.97 -0.75 4.49 4.93 2db2A14 SER 52 HB2 -0.00 -0.04 0.16 -0.04 3.95 4.02 2db2A14 SER 52 HB3 -0.00 0.00 0.10 -0.04 3.93 3.99 2db2A14 SER 53 H -0.00 0.23 -0.06 -0.55 8.46 8.08 2db2A14 SER 53 HA -0.00 0.07 0.48 -0.75 4.49 4.29 2db2A14 SER 53 HB2 -0.00 -0.02 0.02 -0.04 3.95 3.91 2db2A14 SER 53 HB3 -0.00 0.03 0.02 -0.04 3.93 3.93 2db2A14 GLY 54 H -0.01 0.16 0.01 -0.55 8.43 8.05 2db2A14 GLY 54 HA2 -0.01 0.00 0.32 -0.51 4.01 3.81 2db2A14 GLY 54 HA3 -0.01 0.23 0.78 -0.51 4.01 4.51 2db2A14 SER 55 H -0.01 0.24 -0.08 -0.55 8.46 8.06 2db2A14 SER 55 HA -0.01 0.04 0.52 -0.75 4.49 4.29 2db2A14 SER 55 HB2 -0.01 0.03 0.18 -0.04 3.95 4.12 2db2A14 SER 55 HB3 -0.01 0.04 0.06 -0.04 3.93 3.98 2db2A14 SER 56 H -0.02 0.18 0.31 -0.55 8.46 8.39 2db2A14 SER 56 HA -0.02 0.16 0.67 -0.75 4.49 4.56 2db2A14 SER 56 HB2 -0.03 -0.08 0.09 -0.04 3.95 3.89 2db2A14 SER 56 HB3 -0.02 0.08 0.05 -0.04 3.93 3.99 2db2A14 GLY 57 H -0.02 0.17 0.01 -0.55 8.43 8.04 2db2A14 GLY 57 HA2 -0.02 0.10 0.65 -0.51 4.01 4.23 2db2A14 GLY 57 HA3 -0.01 0.09 0.36 -0.51 4.01 3.93 2db2A14 ALA 58 H -0.02 0.18 -0.04 -0.55 8.40 7.97 2db2A14 ALA 58 HA -0.01 0.23 0.89 -0.75 4.34 4.69 2db2A14 ALA 58 HB3 -0.03 0.02 0.07 -0.04 1.41 1.44 2db2A14 SER 59 H -0.01 0.10 -0.17 -0.55 8.46 7.84 2db2A14 SER 59 HA -0.01 0.02 0.32 -0.75 4.49 4.07 2db2A14 SER 59 HB2 -0.01 -0.05 0.09 -0.04 3.95 3.94 2db2A14 SER 59 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.90 2db2A14 ARG 60 H -0.01 0.01 -0.19 -0.55 8.46 7.71 2db2A14 ARG 60 HA -0.01 0.02 0.43 -0.75 4.34 4.03 2db2A14 ARG 60 HB2 -0.01 0.00 -0.03 -0.04 1.90 1.82 2db2A14 ARG 60 HB3 -0.01 0.06 0.01 -0.04 1.80 1.82 2db2A14 ARG 60 HG2 -0.01 -0.09 0.01 -0.04 1.67 1.54 2db2A14 ARG 60 HG3 -0.01 0.04 -0.00 -0.04 1.67 1.65 2db2A14 ARG 60 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2db2A14 ARG 60 HD3 -0.01 0.03 0.02 -0.04 3.22 3.21 2db2A14 ASP 61 H -0.00 0.08 0.18 -0.55 8.40 8.11 2db2A14 ASP 61 HA 0.01 0.24 0.80 -0.75 4.63 4.93 2db2A14 ASP 61 HB2 0.01 0.00 0.15 -0.04 2.71 2.83 2db2A14 ASP 61 HB3 0.03 -0.14 0.06 -0.04 2.70 2.60 2db2A14 LEU 62 H 0.05 0.20 0.17 -0.55 8.37 8.24 2db2A14 LEU 62 HA 0.10 0.15 0.42 -0.75 4.35 4.26 2db2A14 LEU 62 HB2 0.10 -0.05 0.13 -0.04 1.64 1.77 2db2A14 LEU 62 HB3 0.31 0.06 -0.05 -0.04 1.64 1.92 2db2A14 LEU 62 HG 0.06 0.02 0.04 -0.04 1.64 1.72 2db2A14 LEU 62 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2db2A14 LEU 62 HD23 0.17 0.01 0.02 -0.04 0.89 1.05 2db2A14 LEU 63 H 0.09 0.07 -0.04 -0.55 8.37 7.94 2db2A14 LEU 63 HA 0.19 0.17 0.40 -0.75 4.35 4.35 2db2A14 LEU 63 HB2 0.05 -0.10 0.04 -0.04 1.64 1.59 2db2A14 LEU 63 HB3 0.06 0.11 -0.04 -0.04 1.64 1.73 2db2A14 LEU 63 HG 0.07 -0.08 0.08 -0.04 1.64 1.67 2db2A14 LEU 63 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 2db2A14 LEU 63 HD23 0.07 0.06 0.04 -0.04 0.89 1.03 2db2A14 LYS 64 H 0.02 0.04 -0.61 -0.55 8.42 7.32 2db2A14 LYS 64 HA -0.01 -0.01 0.24 -0.75 4.32 3.78 2db2A14 LYS 64 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.87 2db2A14 LYS 64 HB3 -0.05 0.07 -0.02 -0.04 1.79 1.75 2db2A14 LYS 64 HG2 -0.03 -0.01 -0.01 -0.04 1.46 1.36 2db2A14 LYS 64 HG3 -0.03 0.03 0.02 -0.04 1.46 1.44 2db2A14 LYS 64 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.62 2db2A14 LYS 64 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2db2A14 LYS 64 HE2 -0.01 0.05 0.02 -0.04 2.99 3.01 2db2A14 LYS 64 HE3 -0.00 -0.04 -0.02 -0.04 2.99 2.88 2db2A14 GLU 65 H -0.13 0.48 -0.35 -0.55 8.60 8.05 2db2A14 GLU 65 HA -0.23 0.08 0.63 -0.75 4.29 4.02 2db2A14 GLU 65 HB2 -0.86 0.06 0.10 -0.04 2.09 1.35 2db2A14 GLU 65 HB3 -0.70 -0.03 0.02 -0.04 1.99 1.24 2db2A14 GLU 65 HG2 -0.17 -0.06 -0.05 -0.04 2.34 2.02 2db2A14 GLU 65 HG3 -0.22 -0.03 0.01 -0.04 2.34 2.06 2db2A14 PHE 66 H -0.10 0.23 -0.06 -0.55 8.34 7.85 2db2A14 PHE 66 HA -0.01 0.18 0.87 -0.75 4.62 4.91 2db2A14 PHE 66 HB2 -0.00 -0.08 0.09 -0.04 3.15 3.11 2db2A14 PHE 66 HB3 -0.01 -0.10 -0.07 -0.04 3.06 2.84 2db2A14 PHE 66 HD2 -0.01 -0.02 -0.17 -0.04 7.28 7.04 2db2A14 PHE 66 HE2 -0.01 0.01 -0.10 -0.04 7.38 7.23 2db2A14 PHE 66 HZ -0.02 -0.00 -0.16 -0.04 7.32 7.10 2db2A14 PRO 67 HA 0.04 0.12 0.41 -0.51 4.44 4.50 2db2A14 PRO 67 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 2db2A14 PRO 67 HB3 0.01 0.08 0.05 -0.04 2.02 2.13 2db2A14 PRO 67 HG2 0.04 -0.13 0.12 -0.04 2.03 2.01 2db2A14 PRO 67 HG3 0.01 0.10 0.07 -0.04 2.03 2.17 2db2A14 PRO 67 HD2 0.09 0.03 0.22 -0.04 3.68 3.97 2db2A14 PRO 67 HD3 -0.00 0.40 0.06 -0.04 3.65 4.06 2db2A14 GLN 68 H 0.07 0.19 -0.09 -0.55 8.47 8.09 2db2A14 GLN 68 HA 0.03 0.25 0.92 -0.75 4.36 4.82 2db2A14 GLN 68 HB2 0.02 0.11 -0.07 -0.04 2.15 2.17 2db2A14 GLN 68 HB3 0.02 0.00 0.20 -0.04 2.02 2.20 2db2A14 GLN 68 HG2 0.01 -0.36 0.04 -0.04 2.40 2.05 2db2A14 GLN 68 HG3 0.01 0.06 0.07 -0.04 2.39 2.49 2db2A14 GLN 68 HE21 0.00 -0.05 0.01 -0.04 6.97 6.90 2db2A14 GLN 68 HE22 0.00 0.07 -0.01 -0.04 7.69 7.71 2db2A14 PRO 69 HA -0.03 0.07 0.38 -0.51 4.44 4.35 2db2A14 PRO 69 HB2 -0.04 -0.02 -0.12 -0.04 2.28 2.06 2db2A14 PRO 69 HB3 -0.06 0.05 0.01 -0.04 2.02 1.98 2db2A14 PRO 69 HG2 0.03 -0.03 0.13 -0.04 2.03 2.12 2db2A14 PRO 69 HG3 0.04 0.12 0.06 -0.04 2.03 2.21 2db2A14 PRO 69 HD2 0.04 0.13 0.14 -0.04 3.68 3.95 2db2A14 PRO 69 HD3 0.08 0.37 -0.36 -0.04 3.65 3.70 2db2A14 LYS 70 H 0.02 0.16 -0.17 -0.55 8.42 7.87 2db2A14 LYS 70 HA 0.04 0.13 0.37 -0.75 4.32 4.10 2db2A14 LYS 70 HB2 0.01 0.01 0.05 -0.04 1.87 1.91 2db2A14 LYS 70 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 2db2A14 LYS 70 HG2 -0.02 0.02 -0.23 -0.04 1.46 1.18 2db2A14 LYS 70 HG3 -0.03 0.04 -0.03 -0.04 1.46 1.39 2db2A14 LYS 70 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2db2A14 LYS 70 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.57 2db2A14 LYS 70 HE2 -0.14 0.04 -0.05 -0.04 2.99 2.80 2db2A14 LYS 70 HE3 -0.03 -0.05 -0.05 -0.04 2.99 2.81 2db2A14 ASN 71 H -0.00 0.05 -0.29 -0.55 8.53 7.74 2db2A14 ASN 71 HA -0.02 0.17 0.63 -0.75 4.76 4.79 2db2A14 ASN 71 HB2 -0.01 -0.01 0.01 -0.04 2.88 2.84 2db2A14 ASN 71 HB3 -0.00 0.04 0.06 -0.04 2.79 2.85 2db2A14 ASN 71 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.94 2db2A14 ASN 71 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 2db2A14 LEU 72 H -0.01 0.51 0.02 -0.55 8.37 8.35 2db2A14 LEU 72 HA -0.02 0.06 0.36 -0.75 4.35 4.00 2db2A14 LEU 72 HB2 0.03 0.13 0.14 -0.04 1.64 1.89 2db2A14 LEU 72 HB3 -0.02 -0.14 0.13 -0.04 1.64 1.57 2db2A14 LEU 72 HG 0.03 0.04 0.00 -0.04 1.64 1.66 2db2A14 LEU 72 HD13 0.16 -0.01 -0.05 -0.04 0.93 1.00 2db2A14 LEU 72 HD23 -0.03 -0.02 -0.27 -0.04 0.89 0.52 2db2A14 LEU 73 H -0.08 0.31 -0.10 -0.55 8.37 7.95 2db2A14 LEU 73 HA -0.32 0.01 0.30 -0.75 4.35 3.59 2db2A14 LEU 73 HB2 -0.15 0.04 0.13 -0.04 1.64 1.62 2db2A14 LEU 73 HB3 -0.06 0.01 0.04 -0.04 1.64 1.59 2db2A14 LEU 73 HG -0.22 -0.01 -0.13 -0.04 1.64 1.23 2db2A14 LEU 73 HD13 -0.43 0.01 -0.05 -0.04 0.93 0.42 2db2A14 LEU 73 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2db2A14 ASN 74 H -0.04 0.24 -0.40 -0.55 8.53 7.78 2db2A14 ASN 74 HA -0.03 0.01 0.28 -0.75 4.76 4.27 2db2A14 ASN 74 HB2 -0.00 0.10 0.10 -0.04 2.88 3.03 2db2A14 ASN 74 HB3 -0.03 0.06 0.12 -0.04 2.79 2.91 2db2A14 ASN 74 HD21 -0.03 0.03 -0.07 -0.04 7.03 6.92 2db2A14 ASN 74 HD22 -0.03 -0.05 -0.08 -0.04 7.74 7.54 2db2A14 SER 75 H -0.05 0.69 -0.20 -0.55 8.46 8.36 2db2A14 SER 75 HA -0.05 -0.07 0.32 -0.75 4.49 3.93 2db2A14 SER 75 HB2 -0.04 0.20 0.19 -0.04 3.95 4.26 2db2A14 SER 75 HB3 -0.03 -0.06 -0.01 -0.04 3.93 3.79 2db2A14 VAL 76 H -0.11 0.58 -0.26 -0.55 8.24 7.90 2db2A14 VAL 76 HA -0.09 -0.01 0.33 -0.75 4.13 3.61 2db2A14 VAL 76 HB -0.23 0.05 0.19 -0.04 2.12 2.09 2db2A14 VAL 76 HG13 0.26 -0.02 -0.15 -0.04 0.97 1.02 2db2A14 VAL 76 HG23 -0.16 -0.01 -0.02 -0.04 0.95 0.72 2db2A14 ILE 77 H -0.12 0.42 0.00 -0.55 8.25 8.00 2db2A14 ILE 77 HA -0.65 0.01 0.37 -0.75 4.18 3.16 2db2A14 ILE 77 HB -0.07 0.08 0.04 -0.04 1.89 1.90 2db2A14 ILE 77 HG12 0.50 0.01 -0.05 -0.04 1.49 1.91 2db2A14 ILE 77 HG13 0.11 0.05 0.05 -0.04 1.21 1.38 2db2A14 ILE 77 HG23 -0.22 -0.05 -0.02 -0.04 0.93 0.60 2db2A14 ILE 77 HD13 0.24 -0.01 -0.04 -0.04 0.88 1.03 2db2A14 GLY 78 H -0.14 0.72 -0.37 -0.55 8.43 8.09 2db2A14 GLY 78 HA2 -0.11 -0.22 0.06 -0.51 4.01 3.23 2db2A14 GLY 78 HA3 -0.09 0.07 0.24 -0.51 4.01 3.72 2db2A14 ARG 79 H -0.22 0.59 -0.36 -0.55 8.46 7.92 2db2A14 ARG 79 HA -0.07 0.04 0.61 -0.75 4.34 4.16 2db2A14 ARG 79 HB2 -0.04 -0.04 0.07 -0.04 1.90 1.86 2db2A14 ARG 79 HB3 -0.22 0.14 0.16 -0.04 1.80 1.84 2db2A14 ARG 79 HG2 0.17 -0.01 -0.20 -0.04 1.67 1.58 2db2A14 ARG 79 HG3 0.06 -0.08 0.06 -0.04 1.67 1.68 2db2A14 ARG 79 HD2 0.31 -0.01 0.01 -0.04 3.22 3.49 2db2A14 ARG 79 HD3 0.22 0.00 0.04 -0.04 3.22 3.44 2db2A14 ALA 80 H -0.54 0.38 0.01 -0.55 8.40 7.71 2db2A14 ALA 80 HA -0.18 0.02 0.41 -0.75 4.34 3.84 2db2A14 ALA 80 HB3 -1.01 -0.00 0.02 -0.04 1.41 0.37 2db2A14 LEU 81 H -0.53 0.45 0.01 -0.55 8.37 7.76 2db2A14 LEU 81 HA -0.18 0.19 0.81 -0.75 4.35 4.41 2db2A14 LEU 81 HB2 -0.23 -0.13 0.10 -0.04 1.64 1.34 2db2A14 LEU 81 HB3 -0.24 -0.02 0.01 -0.04 1.64 1.36 2db2A14 LEU 81 HG -1.09 -0.03 -0.01 -0.04 1.64 0.46 2db2A14 LEU 81 HD13 -0.32 -0.01 -0.06 -0.04 0.93 0.51 2db2A14 LEU 81 HD23 -0.27 0.02 -0.14 -0.04 0.89 0.46 2db2A14 GLY 82 H -0.14 0.20 -0.01 -0.55 8.43 7.93 2db2A14 GLY 82 HA2 -0.05 0.36 0.45 -0.51 4.01 4.26 2db2A14 GLY 82 HA3 0.05 0.07 0.57 -0.51 4.01 4.18 2db2A14 ILE 83 H -0.05 0.41 0.23 -0.55 8.25 8.29 2db2A14 ILE 83 HA -0.05 0.05 0.34 -0.75 4.18 3.77 2db2A14 ILE 83 HB -0.04 -0.03 0.10 -0.04 1.89 1.88 2db2A14 ILE 83 HG12 -0.04 0.02 0.01 -0.04 1.49 1.44 2db2A14 ILE 83 HG13 -0.05 0.03 0.15 -0.04 1.21 1.30 2db2A14 ILE 83 HG23 -0.04 0.02 -0.13 -0.04 0.93 0.74 2db2A14 ILE 83 HD13 -0.03 0.02 0.01 -0.04 0.88 0.84 2db2A14 SER 84 H -0.08 0.07 -0.35 -0.55 8.46 7.55 2db2A14 SER 84 HA -0.09 0.06 0.34 -0.75 4.49 4.05 2db2A14 SER 84 HB2 -0.13 -0.01 0.07 -0.04 3.95 3.84 2db2A14 SER 84 HB3 -0.34 -0.01 0.02 -0.04 3.93 3.56 2db2A14 HIS 85 H -0.13 0.19 -0.16 -0.55 8.41 7.77 2db2A14 HIS 85 HA -0.01 0.05 0.46 -0.75 4.63 4.37 2db2A14 HIS 85 HB2 -0.08 0.03 0.06 -0.04 3.26 3.24 2db2A14 HIS 85 HB3 -0.03 -0.00 -0.04 -0.04 3.20 3.08 2db2A14 HIS 85 HD2 -0.05 0.09 -0.16 -0.04 6.97 6.80 2db2A14 HIS 85 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.67 2db2A14 ALA 86 H 0.03 0.58 -0.13 -0.55 8.40 8.33 2db2A14 ALA 86 HA 0.03 -0.05 0.23 -0.75 4.34 3.79 2db2A14 ALA 86 HB3 -0.02 -0.01 -0.11 -0.04 1.41 1.23 2db2A14 LYS 87 H 0.01 0.38 -0.61 -0.55 8.42 7.64 2db2A14 LYS 87 HA 0.03 -0.04 0.32 -0.75 4.32 3.87 2db2A14 LYS 87 HB2 -0.01 0.15 0.15 -0.04 1.87 2.12 2db2A14 LYS 87 HB3 0.01 -0.07 0.13 -0.04 1.79 1.83 2db2A14 LYS 87 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.39 2db2A14 LYS 87 HG3 0.01 0.02 -0.04 -0.04 1.46 1.41 2db2A14 LYS 87 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 2db2A14 LYS 87 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 2db2A14 LYS 87 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2db2A14 LYS 87 HE3 -0.02 -0.06 -0.01 -0.04 2.99 2.85 2db2A14 ASP 88 H 0.05 0.26 -0.04 -0.55 8.40 8.12 2db2A14 ASP 88 HA 0.06 0.04 0.40 -0.75 4.63 4.37 2db2A14 ASP 88 HB2 0.07 -0.01 0.03 -0.04 2.71 2.76 2db2A14 ASP 88 HB3 0.05 -0.03 0.02 -0.04 2.70 2.70 2db2A14 LYS 89 H 0.08 0.27 -0.16 -0.55 8.42 8.05 2db2A14 LYS 89 HA 0.10 -0.05 0.31 -0.75 4.32 3.93 2db2A14 LYS 89 HB2 0.09 0.12 0.12 -0.04 1.87 2.16 2db2A14 LYS 89 HB3 0.16 -0.19 0.05 -0.04 1.79 1.78 2db2A14 LYS 89 HG2 0.08 0.11 -0.16 -0.04 1.46 1.46 2db2A14 LYS 89 HG3 0.04 -0.11 -0.22 -0.04 1.46 1.13 2db2A14 LYS 89 HD2 0.16 -0.03 -0.06 -0.04 1.69 1.71 2db2A14 LYS 89 HD3 0.13 0.01 -0.03 -0.04 1.68 1.75 2db2A14 LYS 89 HE2 0.06 0.01 -0.08 -0.04 2.99 2.94 2db2A14 LYS 89 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 2db2A14 LEU 90 H 0.11 0.69 -0.35 -0.55 8.37 8.26 2db2A14 LEU 90 HA 0.09 0.10 0.82 -0.75 4.35 4.60 2db2A14 LEU 90 HB2 0.18 0.07 0.08 -0.04 1.64 1.93 2db2A14 LEU 90 HB3 0.21 -0.09 -0.09 -0.04 1.64 1.63 2db2A14 LEU 90 HG 0.11 -0.02 -0.09 -0.04 1.64 1.60 2db2A14 LEU 90 HD13 0.08 -0.03 -0.16 -0.04 0.93 0.78 2db2A14 LEU 90 HD23 0.13 -0.00 -0.12 -0.04 0.89 0.86 2db2A14 VAL 91 H 0.07 0.52 0.22 -0.55 8.24 8.50 2db2A14 VAL 91 HA 0.21 0.16 0.99 -0.75 4.13 4.75 2db2A14 VAL 91 HB 0.11 -0.05 0.17 -0.04 2.12 2.31 2db2A14 VAL 91 HG13 0.07 -0.05 -0.01 -0.04 0.97 0.94 2db2A14 VAL 91 HG23 0.07 0.07 -0.10 -0.04 0.95 0.95 2db2A14 TYR 92 H 0.33 0.22 0.15 -0.55 8.29 8.45 2db2A14 TYR 92 HA 0.04 0.20 0.88 -0.75 4.56 4.93 2db2A14 TYR 92 HB2 0.10 0.00 0.08 -0.04 3.06 3.20 2db2A14 TYR 92 HB3 0.03 -0.05 -0.14 -0.04 2.98 2.78 2db2A14 TYR 92 HD2 0.02 -0.01 -0.26 -0.04 7.15 6.85 2db2A14 TYR 92 HE2 0.01 0.03 -0.21 -0.04 6.85 6.64 2db2A14 VAL 93 H 0.05 0.43 0.09 -0.55 8.24 8.26 2db2A14 VAL 93 HA 0.12 0.16 0.98 -0.75 4.13 4.64 2db2A14 VAL 93 HB 0.08 -0.07 0.27 -0.04 2.12 2.36 2db2A14 VAL 93 HG13 0.05 0.04 -0.10 -0.04 0.97 0.92 2db2A14 VAL 93 HG23 0.08 0.01 -0.08 -0.04 0.95 0.93 2db2A14 HIS 94 H 0.22 0.18 0.14 -0.55 8.41 8.41 2db2A14 HIS 94 HA 0.01 0.20 0.76 -0.75 4.63 4.85 2db2A14 HIS 94 HB2 0.02 -0.00 0.11 -0.04 3.26 3.34 2db2A14 HIS 94 HB3 0.00 0.04 0.01 -0.04 3.20 3.21 2db2A14 HIS 94 HD2 0.07 0.08 -0.16 -0.04 6.97 6.92 2db2A14 HIS 94 HE1 0.01 0.05 -0.08 -0.04 7.75 7.69 2db2A14 THR 95 H 0.03 0.28 0.35 -0.55 8.28 8.38 2db2A14 THR 95 HA 0.03 0.18 0.95 -0.75 4.39 4.79 2db2A14 THR 95 HB -0.02 0.05 -0.06 -0.04 4.32 4.25 2db2A14 THR 95 HG23 -0.06 -0.04 -0.05 -0.04 1.22 1.03 2db2A14 ASN 96 H 0.01 0.24 0.20 -0.55 8.53 8.43 2db2A14 ASN 96 HA 0.01 0.18 0.92 -0.75 4.76 5.11 2db2A14 ASN 96 HB2 0.01 0.01 0.04 -0.04 2.88 2.90 2db2A14 ASN 96 HB3 0.01 0.01 0.05 -0.04 2.79 2.82 2db2A14 ASN 96 HD21 0.01 0.02 -0.04 -0.04 7.03 6.97 2db2A14 ASN 96 HD22 0.01 0.00 -0.12 -0.04 7.74 7.60 2db2A14 GLY 97 H 0.00 0.23 0.01 -0.55 8.43 8.12 2db2A14 GLY 97 HA2 0.00 -0.02 0.35 -0.51 4.01 3.83 2db2A14 GLY 97 HA3 0.00 0.15 0.76 -0.51 4.01 4.41 2db2A14 PRO 98 HA 0.01 0.02 0.44 -0.51 4.44 4.40 2db2A14 PRO 98 HB2 0.01 0.00 -0.03 -0.04 2.28 2.22 2db2A14 PRO 98 HB3 0.01 -0.00 0.07 -0.04 2.02 2.05 2db2A14 PRO 98 HG2 -0.03 0.27 -0.01 -0.04 2.03 2.22 2db2A14 PRO 98 HG3 -0.02 0.00 -0.03 -0.04 2.03 1.94 2db2A14 PRO 98 HD2 -0.01 -0.02 -0.30 -0.04 3.68 3.31 2db2A14 PRO 98 HD3 -0.00 0.14 -0.05 -0.04 3.65 3.70 2db2A14 LYS 99 H 0.01 0.07 0.16 -0.55 8.42 8.11 2db2A14 LYS 99 HA 0.01 0.06 0.37 -0.75 4.32 4.00 2db2A14 LYS 99 HB2 0.02 0.02 0.17 -0.04 1.87 2.03 2db2A14 LYS 99 HB3 0.03 -0.11 0.18 -0.04 1.79 1.85 2db2A14 LYS 99 HG2 0.02 0.01 -0.20 -0.04 1.46 1.25 2db2A14 LYS 99 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 2db2A14 LYS 99 HD2 0.02 0.01 0.04 -0.04 1.69 1.71 2db2A14 LYS 99 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 2db2A14 LYS 99 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2db2A14 LYS 99 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 2db2A14 LYS 100 H 0.03 -0.03 -0.09 -0.55 8.42 7.78 2db2A14 LYS 100 HA 0.02 0.16 0.66 -0.75 4.32 4.40 2db2A14 LYS 100 HB2 0.06 0.03 0.09 -0.04 1.87 2.02 2db2A14 LYS 100 HB3 0.07 -0.06 0.06 -0.04 1.79 1.81 2db2A14 LYS 100 HG2 -0.02 0.05 -0.34 -0.04 1.46 1.11 2db2A14 LYS 100 HG3 0.25 -0.03 -0.09 -0.04 1.46 1.56 2db2A14 LYS 100 HD2 0.09 -0.01 0.02 -0.04 1.69 1.74 2db2A14 LYS 100 HD3 0.06 -0.07 -0.01 -0.04 1.68 1.61 2db2A14 LYS 100 HE2 0.34 0.00 -0.05 -0.04 2.99 3.25 2db2A14 LYS 100 HE3 0.13 0.00 -0.02 -0.04 2.99 3.06 2db2A14 LYS 101 H -0.01 0.26 0.22 -0.55 8.42 8.34 2db2A14 LYS 101 HA -0.05 0.19 0.69 -0.75 4.32 4.40 2db2A14 LYS 101 HB2 0.00 -0.02 -0.04 -0.04 1.87 1.78 2db2A14 LYS 101 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 2db2A14 LYS 101 HG2 0.01 0.10 0.02 -0.04 1.46 1.54 2db2A14 LYS 101 HG3 0.03 -0.17 -0.05 -0.04 1.46 1.23 2db2A14 LYS 101 HD2 0.05 -0.09 0.06 -0.04 1.69 1.67 2db2A14 LYS 101 HD3 0.01 0.17 0.14 -0.04 1.68 1.96 2db2A14 LYS 101 HE2 0.01 -0.08 0.07 -0.04 2.99 2.95 2db2A14 LYS 101 HE3 0.01 0.17 -0.02 -0.04 2.99 3.10 2db2A14 LYS 102 H -0.13 0.23 0.24 -0.55 8.42 8.21 2db2A14 LYS 102 HA -0.44 0.39 1.08 -0.75 4.32 4.59 2db2A14 LYS 102 HB2 -0.60 0.01 -0.13 -0.04 1.87 1.12 2db2A14 LYS 102 HB3 -0.22 -0.02 0.07 -0.04 1.79 1.58 2db2A14 LYS 102 HG2 -0.18 0.01 -0.30 -0.04 1.46 0.94 2db2A14 LYS 102 HG3 -0.44 -0.05 -0.04 -0.04 1.46 0.90 2db2A14 LYS 102 HD2 -0.13 -0.01 -0.09 -0.04 1.69 1.42 2db2A14 LYS 102 HD3 -0.12 0.01 -0.08 -0.04 1.68 1.46 2db2A14 LYS 102 HE2 -0.03 0.02 -0.11 -0.04 2.99 2.82 2db2A14 LYS 102 HE3 0.01 -0.05 -0.10 -0.04 2.99 2.81 2db2A14 VAL 103 H -0.20 0.54 0.35 -0.55 8.24 8.38 2db2A14 VAL 103 HA -0.20 0.44 1.00 -0.75 4.13 4.61 2db2A14 VAL 103 HB -0.15 0.15 -0.15 -0.04 2.12 1.92 2db2A14 VAL 103 HG13 -0.06 -0.02 -0.29 -0.04 0.97 0.56 2db2A14 VAL 103 HG23 -0.89 0.00 -0.27 -0.04 0.95 -0.25 2db2A14 THR 104 H -0.06 0.61 0.25 -0.55 8.28 8.53 2db2A14 THR 104 HA -0.09 0.30 0.97 -0.75 4.39 4.81 2db2A14 THR 104 HB 0.05 -0.02 0.21 -0.04 4.32 4.52 2db2A14 THR 104 HG23 -0.20 0.02 -0.19 -0.04 1.22 0.81 2db2A14 LEU 105 H -0.17 0.67 0.36 -0.55 8.37 8.68 2db2A14 LEU 105 HA -0.38 0.30 0.79 -0.75 4.35 4.29 2db2A14 LEU 105 HB2 -0.56 -0.09 -0.07 -0.04 1.64 0.88 2db2A14 LEU 105 HB3 -0.22 0.02 0.14 -0.04 1.64 1.53 2db2A14 LEU 105 HG -0.17 -0.01 -0.30 -0.04 1.64 1.11 2db2A14 LEU 105 HD13 -0.78 0.00 -0.23 -0.04 0.93 -0.12 2db2A14 LEU 105 HD23 -0.13 -0.01 -0.23 -0.04 0.89 0.48 2db2A14 HIS 106 H 0.02 0.65 0.39 -0.55 8.41 8.93 2db2A14 HIS 106 HA -0.03 0.09 0.85 -0.75 4.63 4.79 2db2A14 HIS 106 HB2 -0.01 -0.04 0.22 -0.04 3.26 3.39 2db2A14 HIS 106 HB3 0.00 0.06 0.07 -0.04 3.20 3.28 2db2A14 HIS 106 HD2 -0.02 0.10 -0.03 -0.04 6.97 6.97 2db2A14 HIS 106 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.61 2db2A14 ILE 107 H 0.00 0.50 0.44 -0.55 8.25 8.64 2db2A14 ILE 107 HA 0.11 0.23 0.88 -0.75 4.18 4.64 2db2A14 ILE 107 HB 0.11 -0.03 -0.02 -0.04 1.89 1.92 2db2A14 ILE 107 HG12 0.08 -0.06 -0.12 -0.04 1.49 1.35 2db2A14 ILE 107 HG13 -0.00 0.09 -0.15 -0.04 1.21 1.11 2db2A14 ILE 107 HG23 0.29 -0.04 -0.02 -0.04 0.93 1.12 2db2A14 ILE 107 HD13 0.14 -0.02 -0.08 -0.04 0.88 0.88 2db2A14 LYS 108 H 0.16 0.05 0.20 -0.55 8.42 8.28 2db2A14 LYS 108 HA 0.06 0.11 0.83 -0.75 4.32 4.56 2db2A14 LYS 108 HB2 0.14 -0.10 0.05 -0.04 1.87 1.92 2db2A14 LYS 108 HB3 0.08 -0.03 -0.04 -0.04 1.79 1.76 2db2A14 LYS 108 HG2 0.10 0.39 0.02 -0.04 1.46 1.93 2db2A14 LYS 108 HG3 0.08 -0.08 -0.07 -0.04 1.46 1.36 2db2A14 LYS 108 HD2 0.06 -0.07 -0.06 -0.04 1.69 1.58 2db2A14 LYS 108 HD3 0.09 0.13 -0.53 -0.04 1.68 1.33 2db2A14 LYS 108 HE2 0.06 0.09 -0.11 -0.04 2.99 2.99 2db2A14 LYS 108 HE3 0.05 -0.06 -0.08 -0.04 2.99 2.85 2db2A14 TRP 109 H 0.30 -0.05 0.09 -0.55 7.97 7.76 2db2A14 TRP 109 HA -0.05 0.33 0.57 -0.75 4.62 4.70 2db2A14 TRP 109 HB2 0.03 -0.00 -0.02 -0.04 3.23 3.19 2db2A14 TRP 109 HB3 0.09 -0.08 0.03 -0.04 3.23 3.23 2db2A14 TRP 109 HD1 -0.00 0.06 -0.03 -0.04 7.22 7.21 2db2A14 TRP 109 HE1 0.04 0.03 -0.08 -0.04 10.20 10.15 2db2A14 TRP 109 HE3 0.31 -0.03 -0.42 -0.04 7.59 7.41 2db2A14 TRP 109 HZ2 0.16 0.08 -0.13 -0.04 7.44 7.51 2db2A14 TRP 109 HZ3 0.38 -0.05 -0.18 -0.04 7.13 7.25 2db2A14 TRP 109 HH2 0.27 0.00 -0.10 -0.04 7.19 7.33 2db2A14 PRO 110 HA -2.18 0.02 0.34 -0.51 4.44 2.11 2db2A14 PRO 110 HB2 -1.08 0.11 -0.06 -0.04 2.28 1.22 2db2A14 PRO 110 HB3 -1.69 -0.01 0.02 -0.04 2.02 0.30 2db2A14 PRO 110 HG2 -1.84 0.00 0.04 -0.04 2.03 0.19 2db2A14 PRO 110 HG3 -1.33 0.04 -0.00 -0.04 2.03 0.70 2db2A14 PRO 110 HD2 -0.72 0.11 0.21 -0.04 3.68 3.24 2db2A14 PRO 110 HD3 -0.85 0.02 0.12 -0.04 3.65 2.91 2db2A14 LYS 111 H -0.76 0.07 -0.12 -0.55 8.42 7.05 2db2A14 LYS 111 HA -0.27 0.21 0.92 -0.75 4.32 4.43 2db2A14 LYS 111 HB2 -0.28 0.01 -0.04 -0.04 1.87 1.52 2db2A14 LYS 111 HB3 -0.44 0.08 -0.01 -0.04 1.79 1.39 2db2A14 LYS 111 HG2 -1.48 -0.07 -0.06 -0.04 1.46 -0.19 2db2A14 LYS 111 HG3 -0.69 -0.03 -0.17 -0.04 1.46 0.53 2db2A14 LYS 111 HD2 -0.56 0.07 -0.04 -0.04 1.69 1.12 2db2A14 LYS 111 HD3 -1.36 -0.02 -0.06 -0.04 1.68 0.21 2db2A14 LYS 111 HE2 -0.02 -0.05 -0.14 -0.04 2.99 2.75 2db2A14 LYS 111 HE3 -0.16 0.06 -0.11 -0.04 2.99 2.75 2db2A14 SER 112 H -0.11 0.08 0.13 -0.55 8.46 8.01 2db2A14 SER 112 HA 0.00 0.25 0.76 -0.75 4.49 4.75 2db2A14 SER 112 HB2 -0.02 -0.06 0.24 -0.04 3.95 4.06 2db2A14 SER 112 HB3 0.02 -0.02 0.08 -0.04 3.93 3.97 2db2A14 VAL 113 H 0.02 0.65 0.26 -0.55 8.24 8.62 2db2A14 VAL 113 HA 0.00 0.14 0.87 -0.75 4.13 4.38 2db2A14 VAL 113 HB 0.08 -0.02 -0.09 -0.04 2.12 2.04 2db2A14 VAL 113 HG13 0.03 0.00 0.04 -0.04 0.97 1.01 2db2A14 VAL 113 HG23 0.10 -0.04 -0.54 -0.04 0.95 0.43 2db2A14 GLU 114 H -0.05 0.22 0.20 -0.55 8.60 8.42 2db2A14 GLU 114 HA -0.18 0.36 0.95 -0.75 4.29 4.67 2db2A14 GLU 114 HB2 -0.25 -0.05 -0.07 -0.04 2.09 1.68 2db2A14 GLU 114 HB3 -0.69 0.00 -0.09 -0.04 1.99 1.17 2db2A14 GLU 114 HG2 -0.45 -0.02 -0.15 -0.04 2.34 1.68 2db2A14 GLU 114 HG3 -0.17 0.28 -0.48 -0.04 2.34 1.93 2db2A14 VAL 115 H -0.17 0.54 0.28 -0.55 8.24 8.35 2db2A14 VAL 115 HA -0.07 0.15 0.91 -0.75 4.13 4.36 2db2A14 VAL 115 HB -0.06 0.01 0.10 -0.04 2.12 2.13 2db2A14 VAL 115 HG13 -0.07 0.07 -0.26 -0.04 0.97 0.68 2db2A14 VAL 115 HG23 -0.10 -0.01 0.06 -0.04 0.95 0.86 2db2A14 GLU 116 H -0.02 0.14 0.21 -0.55 8.60 8.39 2db2A14 GLU 116 HA -0.02 0.21 0.89 -0.75 4.29 4.61 2db2A14 GLU 116 HB2 0.13 -0.01 0.07 -0.04 2.09 2.24 2db2A14 GLU 116 HB3 0.22 -0.02 -0.01 -0.04 1.99 2.15 2db2A14 GLU 116 HG2 0.09 0.01 -0.06 -0.04 2.34 2.34 2db2A14 GLU 116 HG3 0.00 0.03 -0.16 -0.04 2.34 2.18 2db2A14 GLY 117 H -0.02 0.20 0.28 -0.55 8.43 8.35 2db2A14 GLY 117 HA2 0.12 0.05 0.92 -0.51 4.01 4.60 2db2A14 GLY 117 HA3 0.02 0.18 0.56 -0.51 4.01 4.26 2db2A14 TYR 118 H 0.27 0.12 0.19 -0.55 8.29 8.32 2db2A14 TYR 118 HA -0.01 0.45 1.08 -0.75 4.56 5.33 2db2A14 TYR 118 HB2 -0.00 -0.03 0.05 -0.04 3.06 3.03 2db2A14 TYR 118 HB3 0.00 -0.03 0.07 -0.04 2.98 2.99 2db2A14 TYR 118 HD2 -0.01 -0.10 -0.23 -0.04 7.15 6.77 2db2A14 TYR 118 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.66 2db2A14 GLY 119 H 0.09 0.36 0.20 -0.55 8.43 8.53 2db2A14 GLY 119 HA2 0.07 0.04 0.30 -0.51 4.01 3.91 2db2A14 GLY 119 HA3 0.05 -0.03 0.21 -0.51 4.01 3.73 2db2A14 SER 120 H 0.04 0.12 0.15 -0.55 8.46 8.22 2db2A14 SER 120 HA 0.03 0.12 0.48 -0.75 4.49 4.36 2db2A14 SER 120 HB2 0.02 -0.12 0.21 -0.04 3.95 4.02 2db2A14 SER 120 HB3 0.02 0.07 0.07 -0.04 3.93 4.05 2db2A14 LYS 121 H 0.03 -0.02 0.05 -0.55 8.42 7.93 2db2A14 LYS 121 HA 0.02 0.34 0.82 -0.75 4.32 4.75 2db2A14 LYS 121 HB2 0.02 -0.05 0.10 -0.04 1.87 1.90 2db2A14 LYS 121 HB3 0.02 -0.10 0.16 -0.04 1.79 1.83 2db2A14 LYS 121 HG2 0.01 0.09 0.05 -0.04 1.46 1.58 2db2A14 LYS 121 HG3 0.02 -0.00 -0.08 -0.04 1.46 1.35 2db2A14 LYS 121 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 2db2A14 LYS 121 HD3 0.01 0.08 0.02 -0.04 1.68 1.75 2db2A14 LYS 121 HE2 0.01 -0.10 0.03 -0.04 2.99 2.89 2db2A14 LYS 121 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 2db2A14 LYS 122 H 0.03 0.23 0.15 -0.55 8.42 8.29 2db2A14 LYS 122 HA 0.13 0.16 0.35 -0.75 4.32 4.20 2db2A14 LYS 122 HB2 0.02 -0.03 0.15 -0.04 1.87 1.97 2db2A14 LYS 122 HB3 0.06 0.06 -0.05 -0.04 1.79 1.82 2db2A14 LYS 122 HG2 0.16 0.04 0.04 -0.04 1.46 1.66 2db2A14 LYS 122 HG3 0.03 0.02 0.07 -0.04 1.46 1.55 2db2A14 LYS 122 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 2db2A14 LYS 122 HD3 -0.26 0.02 -0.01 -0.04 1.68 1.39 2db2A14 LYS 122 HE2 -0.02 0.04 -0.02 -0.04 2.99 2.95 2db2A14 LYS 122 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 2db2A14 ILE 123 H 0.04 0.09 -0.15 -0.55 8.25 7.68 2db2A14 ILE 123 HA 0.05 0.13 0.36 -0.75 4.18 3.97 2db2A14 ILE 123 HB 0.01 0.06 0.07 -0.04 1.89 1.99 2db2A14 ILE 123 HG12 0.01 0.05 -0.03 -0.04 1.49 1.47 2db2A14 ILE 123 HG13 0.02 -0.02 -0.23 -0.04 1.21 0.95 2db2A14 ILE 123 HG23 0.02 -0.04 -0.03 -0.04 0.93 0.84 2db2A14 ILE 123 HD13 0.00 0.00 0.04 -0.04 0.88 0.89 2db2A14 ASP 124 H 0.04 0.07 -0.56 -0.55 8.40 7.40 2db2A14 ASP 124 HA 0.04 0.09 0.47 -0.75 4.63 4.47 2db2A14 ASP 124 HB2 0.04 0.16 0.01 -0.04 2.71 2.88 2db2A14 ASP 124 HB3 0.04 0.05 0.10 -0.04 2.70 2.86 2db2A14 ALA 125 H 0.04 0.45 -0.25 -0.55 8.40 8.09 2db2A14 ALA 125 HA 0.02 0.02 -0.42 -0.75 4.34 3.21 2db2A14 ALA 125 HB3 -0.05 0.06 -0.18 -0.04 1.41 1.20 2db2A14 GLU 126 H 0.06 0.26 -0.68 -0.55 8.60 7.69 2db2A14 GLU 126 HA 0.12 0.08 0.41 -0.75 4.29 4.15 2db2A14 GLU 126 HB2 0.08 0.08 0.10 -0.04 2.09 2.31 2db2A14 GLU 126 HB3 0.09 -0.02 -0.08 -0.04 1.99 1.94 2db2A14 GLU 126 HG2 0.17 -0.02 -0.12 -0.04 2.34 2.33 2db2A14 GLU 126 HG3 0.25 0.12 -0.08 -0.04 2.34 2.60 2db2A14 ARG 127 H 0.06 0.48 0.03 -0.55 8.46 8.48 2db2A14 ARG 127 HA 0.06 -0.07 0.32 -0.75 4.34 3.89 2db2A14 ARG 127 HB2 0.04 0.11 0.19 -0.04 1.90 2.21 2db2A14 ARG 127 HB3 0.04 -0.02 0.06 -0.04 1.80 1.84 2db2A14 ARG 127 HG2 0.03 -0.11 0.11 -0.04 1.67 1.66 2db2A14 ARG 127 HG3 0.03 0.30 0.16 -0.04 1.67 2.11 2db2A14 ARG 127 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 2db2A14 ARG 127 HD3 0.03 0.01 0.05 -0.04 3.22 3.27 2db2A14 GLN 128 H 0.05 0.50 -0.49 -0.55 8.47 7.99 2db2A14 GLN 128 HA 0.03 -0.05 0.48 -0.75 4.36 4.07 2db2A14 GLN 128 HB2 0.07 0.23 0.16 -0.04 2.15 2.56 2db2A14 GLN 128 HB3 0.07 -0.08 0.15 -0.04 2.02 2.12 2db2A14 GLN 128 HG2 0.05 0.02 0.11 -0.04 2.40 2.54 2db2A14 GLN 128 HG3 0.08 0.03 0.13 -0.04 2.39 2.59 2db2A14 GLN 128 HE21 0.03 0.04 0.07 -0.04 6.97 7.07 2db2A14 GLN 128 HE22 0.03 -0.13 0.09 -0.04 7.69 7.63 2db2A14 ALA 129 H 0.03 0.41 -0.01 -0.55 8.40 8.29 2db2A14 ALA 129 HA -0.03 0.14 0.03 -0.75 4.34 3.73 2db2A14 ALA 129 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 2db2A14 ALA 130 H 0.04 0.46 -0.36 -0.55 8.40 7.99 2db2A14 ALA 130 HA -0.06 0.07 0.38 -0.75 4.34 3.97 2db2A14 ALA 130 HB3 0.05 0.04 -0.12 -0.04 1.41 1.34 2db2A14 ALA 131 H -0.04 0.54 -0.03 -0.55 8.40 8.33 2db2A14 ALA 131 HA -0.34 -0.06 0.42 -0.75 4.34 3.60 2db2A14 ALA 131 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 2db2A14 ALA 132 H -0.07 0.71 -0.23 -0.55 8.40 8.26 2db2A14 ALA 132 HA -0.07 -0.04 0.42 -0.75 4.34 3.90 2db2A14 ALA 132 HB3 -0.05 0.04 0.12 -0.04 1.41 1.47 2db2A14 ALA 133 H -0.12 0.40 -0.40 -0.55 8.40 7.73 2db2A14 ALA 133 HA -0.08 0.10 0.63 -0.75 4.34 4.23 2db2A14 ALA 133 HB3 0.06 0.04 0.08 -0.04 1.41 1.55 2db2A14 CYS 134 H -0.30 0.57 0.06 -0.55 8.50 8.28 2db2A14 CYS 134 HA -0.21 -0.02 0.34 -0.75 4.58 3.94 2db2A14 CYS 134 HB2 -1.83 0.18 0.15 -0.04 2.97 1.44 2db2A14 CYS 134 HB3 -1.13 -0.03 -0.01 -0.04 2.97 1.76 2db2A14 GLN 135 H -0.37 0.37 -0.39 -0.55 8.47 7.54 2db2A14 GLN 135 HA 0.26 0.01 0.36 -0.75 4.36 4.23 2db2A14 GLN 135 HB2 0.07 -0.02 0.07 -0.04 2.15 2.22 2db2A14 GLN 135 HB3 0.05 0.04 0.09 -0.04 2.02 2.16 2db2A14 GLN 135 HG2 -0.14 0.24 0.04 -0.04 2.40 2.50 2db2A14 GLN 135 HG3 -0.17 -0.01 -0.34 -0.04 2.39 1.83 2db2A14 GLN 135 HE21 -0.13 0.01 -0.01 -0.04 6.97 6.80 2db2A14 GLN 135 HE22 -0.06 -0.05 0.02 -0.04 7.69 7.56 2db2A14 LEU 136 H -0.23 0.39 -0.30 -0.55 8.37 7.68 2db2A14 LEU 136 HA -0.84 0.02 0.43 -0.75 4.35 3.20 2db2A14 LEU 136 HB2 -0.57 0.18 0.19 -0.04 1.64 1.40 2db2A14 LEU 136 HB3 -2.39 -0.03 0.01 -0.04 1.64 -0.81 2db2A14 LEU 136 HG -0.31 0.10 0.16 -0.04 1.64 1.54 2db2A14 LEU 136 HD13 -0.16 -0.00 -0.00 -0.04 0.93 0.72 2db2A14 LEU 136 HD23 -0.44 -0.02 0.01 -0.04 0.89 0.40 2db2A14 PHE 137 H 0.12 0.43 -0.11 -0.55 8.34 8.23 2db2A14 PHE 137 HA 0.38 0.06 0.38 -0.75 4.62 4.70 2db2A14 PHE 137 HB2 0.05 0.13 0.14 -0.04 3.15 3.42 2db2A14 PHE 137 HB3 0.21 -0.11 -0.06 -0.04 3.06 3.07 2db2A14 PHE 137 HD2 0.18 0.08 -0.10 -0.04 7.28 7.39 2db2A14 PHE 137 HE2 0.39 -0.03 -0.10 -0.04 7.38 7.61 2db2A14 PHE 137 HZ 0.30 0.18 0.03 -0.04 7.32 7.79 2db2A14 LYS 138 H 0.15 0.63 -0.14 -0.55 8.42 8.51 2db2A14 LYS 138 HA 0.19 -0.24 0.46 -0.75 4.32 3.98 2db2A14 LYS 138 HB2 0.16 0.11 0.19 -0.04 1.87 2.29 2db2A14 LYS 138 HB3 0.12 0.05 -0.00 -0.04 1.79 1.92 2db2A14 LYS 138 HG2 0.17 -0.08 0.06 -0.04 1.46 1.57 2db2A14 LYS 138 HG3 0.35 0.04 -0.02 -0.04 1.46 1.78 2db2A14 LYS 138 HD2 0.20 -0.04 -0.07 -0.04 1.69 1.74 2db2A14 LYS 138 HD3 0.19 -0.02 -0.03 -0.04 1.68 1.78 2db2A14 LYS 138 HE2 0.05 -0.02 0.05 -0.04 2.99 3.02 2db2A14 LYS 138 HE3 0.05 0.03 0.05 -0.04 2.99 3.08 2db2A14 GLY 139 H -0.04 0.59 -0.01 -0.55 8.43 8.43 2db2A14 GLY 139 HA2 0.04 0.00 0.36 -0.51 4.01 3.91 2db2A14 GLY 139 HA3 -0.07 0.04 0.31 -0.51 4.01 3.78 2db2A14 TRP 140 H -0.06 0.54 -0.19 -0.55 7.97 7.71 2db2A14 TRP 140 HA 0.12 0.01 0.36 -0.75 4.62 4.35 2db2A14 TRP 140 HB2 0.02 0.00 0.14 -0.04 3.23 3.35 2db2A14 TRP 140 HB3 0.23 -0.03 -0.05 -0.04 3.23 3.35 2db2A14 TRP 140 HD1 0.10 -0.00 -0.01 -0.04 7.22 7.27 2db2A14 TRP 140 HE1 -0.08 -0.03 -0.02 -0.04 10.20 10.03 2db2A14 TRP 140 HE3 -0.68 -0.06 -0.17 -0.04 7.59 6.64 2db2A14 TRP 140 HZ2 -0.25 -0.00 -0.06 -0.04 7.44 7.09 2db2A14 TRP 140 HZ3 -1.01 0.02 -0.10 -0.04 7.13 6.00 2db2A14 TRP 140 HH2 -0.35 0.01 -0.12 -0.04 7.19 6.69 2db2A14 GLY 141 H 0.33 0.28 -0.34 -0.55 8.43 8.15 2db2A14 GLY 141 HA2 0.27 0.01 0.21 -0.51 4.01 3.99 2db2A14 GLY 141 HA3 0.24 0.19 0.86 -0.51 4.01 4.79 2db2A14 LEU 142 H 0.41 0.51 0.18 -0.55 8.37 8.92 2db2A14 LEU 142 HA 0.56 0.16 0.60 -0.75 4.35 4.92 2db2A14 LEU 142 HB2 0.64 -0.03 0.05 -0.04 1.64 2.26 2db2A14 LEU 142 HB3 0.85 -0.05 -0.06 -0.04 1.64 2.34 2db2A14 LEU 142 HG 0.42 0.04 -0.17 -0.04 1.64 1.89 2db2A14 LEU 142 HD13 0.15 -0.02 -0.04 -0.04 0.93 0.98 2db2A14 LEU 142 HD23 0.48 0.00 -0.12 -0.04 0.89 1.21 2db2A14 LEU 143 H 0.28 0.09 -0.12 -0.55 8.37 8.08 2db2A14 LEU 143 HA -0.09 0.20 0.56 -0.75 4.35 4.26 2db2A14 LEU 143 HB2 0.12 -0.01 0.01 -0.04 1.64 1.72 2db2A14 LEU 143 HB3 0.05 -0.06 -0.25 -0.04 1.64 1.33 2db2A14 LEU 143 HG 0.32 -0.08 -0.32 -0.04 1.64 1.52 2db2A14 LEU 143 HD13 0.19 0.00 -0.10 -0.04 0.93 0.98 2db2A14 LEU 143 HD23 0.10 0.01 -0.20 -0.04 0.89 0.76 2db2A14 GLY 144 H 0.11 0.11 0.09 -0.55 8.43 8.19 2db2A14 GLY 144 HA2 0.15 0.13 0.21 -0.51 4.01 3.99 2db2A14 GLY 144 HA3 0.01 0.25 0.85 -0.51 4.01 4.60 2db2A14 PRO 145 HA 0.03 0.13 0.46 -0.51 4.44 4.55 2db2A14 PRO 145 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 2db2A14 PRO 145 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 2db2A14 PRO 145 HG2 0.03 -0.04 0.11 -0.04 2.03 2.09 2db2A14 PRO 145 HG3 0.05 0.09 0.08 -0.04 2.03 2.21 2db2A14 PRO 145 HD2 0.06 0.18 0.22 -0.04 3.68 4.10 2db2A14 PRO 145 HD3 0.10 0.18 0.16 -0.04 3.65 4.05 2db2A14 ARG 146 H 0.01 0.16 -0.11 -0.55 8.46 7.97 2db2A14 ARG 146 HA -0.02 0.26 0.76 -0.75 4.34 4.58 2db2A14 ARG 146 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.90 2db2A14 ARG 146 HB3 -0.01 0.04 0.13 -0.04 1.80 1.92 2db2A14 ARG 146 HG2 -0.00 -0.06 -0.18 -0.04 1.67 1.39 2db2A14 ARG 146 HG3 -0.00 -0.00 -0.02 -0.04 1.67 1.61 2db2A14 ARG 146 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 2db2A14 ARG 146 HD3 -0.02 0.09 -0.04 -0.04 3.22 3.20 2db2A14 ASN 147 H 0.01 0.29 -0.82 -0.55 8.53 7.46 2db2A14 ASN 147 HA 0.03 -0.04 0.02 -0.75 4.76 4.02 2db2A14 ASN 147 HB2 0.07 -0.07 0.06 -0.04 2.88 2.90 2db2A14 ASN 147 HB3 0.06 0.04 -0.10 -0.04 2.79 2.75 2db2A14 ASN 147 HD21 0.02 -0.09 0.15 -0.04 7.03 7.07 2db2A14 ASN 147 HD22 0.01 -0.03 0.02 -0.04 7.74 7.70 2db2A14 GLU 148 H -0.08 0.03 -0.63 -0.55 8.60 7.37 2db2A14 GLU 148 HA -0.05 0.10 0.83 -0.75 4.29 4.42 2db2A14 GLU 148 HB2 -0.04 -0.07 -0.10 -0.04 2.09 1.84 2db2A14 GLU 148 HB3 -0.11 0.04 0.13 -0.04 1.99 2.01 2db2A14 GLU 148 HG2 -0.03 0.16 -0.07 -0.04 2.34 2.35 2db2A14 GLU 148 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 2db2A14 LEU 149 H -0.04 0.11 0.06 -0.55 8.37 7.95 2db2A14 LEU 149 HA -0.01 0.08 0.33 -0.75 4.35 4.00 2db2A14 LEU 149 HB2 0.07 -0.04 0.01 -0.04 1.64 1.63 2db2A14 LEU 149 HB3 0.25 0.04 0.10 -0.04 1.64 1.98 2db2A14 LEU 149 HG 0.03 0.01 0.05 -0.04 1.64 1.69 2db2A14 LEU 149 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 2db2A14 LEU 149 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 2db2A14 PHE 150 H 0.13 0.11 0.16 -0.55 8.34 8.18 2db2A14 PHE 150 HA -0.04 0.22 0.90 -0.75 4.62 4.95 2db2A14 PHE 150 HB2 -0.88 0.03 0.03 -0.04 3.15 2.29 2db2A14 PHE 150 HB3 -0.27 -0.18 0.13 -0.04 3.06 2.70 2db2A14 PHE 150 HD2 -0.11 -0.04 0.00 -0.04 7.28 7.09 2db2A14 PHE 150 HE2 0.03 0.01 -0.25 -0.04 7.38 7.14 2db2A14 PHE 150 HZ 0.03 -0.13 -0.15 -0.04 7.32 7.04 2db2A14 ASP 151 H 0.12 0.14 0.14 -0.55 8.40 8.26 2db2A14 ASP 151 HA 0.12 0.13 0.51 -0.75 4.63 4.64 2db2A14 ASP 151 HB2 0.06 -0.09 0.07 -0.04 2.71 2.70 2db2A14 ASP 151 HB3 0.06 0.11 0.13 -0.04 2.70 2.96 2db2A14 ALA 152 H 0.15 0.19 0.19 -0.55 8.40 8.39 2db2A14 ALA 152 HA 0.32 0.15 0.29 -0.75 4.34 4.34 2db2A14 ALA 152 HB3 0.09 0.05 0.12 -0.04 1.41 1.63 2db2A14 ALA 153 H 0.09 0.01 -0.37 -0.55 8.40 7.57 2db2A14 ALA 153 HA 0.07 0.11 0.40 -0.75 4.34 4.16 2db2A14 ALA 153 HB3 0.04 0.00 0.06 -0.04 1.41 1.46 2db2A14 LYS 154 H 0.02 0.06 -0.05 -0.55 8.42 7.90 2db2A14 LYS 154 HA -0.02 0.02 0.37 -0.75 4.32 3.93 2db2A14 LYS 154 HB2 -0.12 -0.05 0.15 -0.04 1.87 1.81 2db2A14 LYS 154 HB3 -0.13 0.07 0.12 -0.04 1.79 1.81 2db2A14 LYS 154 HG2 -0.18 0.03 -0.23 -0.04 1.46 1.04 2db2A14 LYS 154 HG3 -0.21 -0.01 0.05 -0.04 1.46 1.24 2db2A14 LYS 154 HD2 -0.58 -0.10 0.05 -0.04 1.69 1.02 2db2A14 LYS 154 HD3 -0.88 0.08 -0.03 -0.04 1.68 0.81 2db2A14 LYS 154 HE2 -0.43 -0.05 0.01 -0.04 2.99 2.48 2db2A14 LYS 154 HE3 -1.16 -0.00 -0.00 -0.04 2.99 1.78 2db2A14 TYR 155 H 0.13 0.46 -0.41 -0.55 8.29 7.92 2db2A14 TYR 155 HA 0.31 0.02 0.35 -0.75 4.56 4.48 2db2A14 TYR 155 HB2 0.15 0.21 0.08 -0.04 3.06 3.46 2db2A14 TYR 155 HB3 0.24 -0.04 -0.04 -0.04 2.98 3.10 2db2A14 TYR 155 HD2 0.37 -0.02 -0.20 -0.04 7.15 7.26 2db2A14 TYR 155 HE2 0.30 0.04 0.02 -0.04 6.85 7.17 2db2A14 ARG 156 H 0.24 0.58 -0.01 -0.55 8.46 8.72 2db2A14 ARG 156 HA 0.23 0.01 0.35 -0.75 4.34 4.17 2db2A14 ARG 156 HB2 0.11 0.21 0.24 -0.04 1.90 2.42 2db2A14 ARG 156 HB3 0.09 -0.07 0.04 -0.04 1.80 1.82 2db2A14 ARG 156 HG2 0.08 -0.03 0.09 -0.04 1.67 1.77 2db2A14 ARG 156 HG3 0.11 0.14 0.15 -0.04 1.67 2.03 2db2A14 ARG 156 HD2 0.05 0.00 0.01 -0.04 3.22 3.25 2db2A14 ARG 156 HD3 0.07 -0.07 0.02 -0.04 3.22 3.20 2db2A14 VAL 157 H 0.12 0.37 -0.48 -0.55 8.24 7.69 2db2A14 VAL 157 HA 0.04 0.05 0.62 -0.75 4.13 4.09 2db2A14 VAL 157 HB 0.01 0.15 0.16 -0.04 2.12 2.40 2db2A14 VAL 157 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.82 2db2A14 VAL 157 HG23 0.02 0.02 -0.02 -0.04 0.95 0.92 2db2A14 LEU 158 H 0.12 0.65 0.15 -0.55 8.37 8.74 2db2A14 LEU 158 HA -0.06 0.01 0.34 -0.75 4.35 3.88 2db2A14 LEU 158 HB2 0.34 0.05 0.18 -0.04 1.64 2.16 2db2A14 LEU 158 HB3 0.20 -0.04 -0.07 -0.04 1.64 1.69 2db2A14 LEU 158 HG 0.01 0.05 0.00 -0.04 1.64 1.65 2db2A14 LEU 158 HD13 0.15 -0.04 -0.09 -0.04 0.93 0.92 2db2A14 LEU 158 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.81 2db2A14 ALA 159 H 0.25 0.54 -0.42 -0.55 8.40 8.23 2db2A14 ALA 159 HA -0.08 0.04 0.47 -0.75 4.34 4.02 2db2A14 ALA 159 HB3 0.29 0.02 -0.05 -0.04 1.41 1.63 2db2A14 ASP 160 H 0.07 0.26 -0.31 -0.55 8.40 7.87 2db2A14 ASP 160 HA 0.02 -0.03 0.20 -0.75 4.63 4.07 2db2A14 ASP 160 HB2 0.03 0.05 0.19 -0.04 2.71 2.94 2db2A14 ASP 160 HB3 -0.01 0.11 0.28 -0.04 2.70 3.04 2db2A14 ARG 161 H -0.11 0.45 -0.05 -0.55 8.46 8.20 2db2A14 ARG 161 HA -0.13 -0.01 0.29 -0.75 4.34 3.74 2db2A14 ARG 161 HB2 -0.30 -0.03 0.02 -0.04 1.90 1.55 2db2A14 ARG 161 HB3 -0.19 -0.06 0.07 -0.04 1.80 1.58 2db2A14 ARG 161 HG2 -0.33 0.11 -0.03 -0.04 1.67 1.39 2db2A14 ARG 161 HG3 -0.90 0.02 -0.14 -0.04 1.67 0.60 2db2A14 ARG 161 HD2 -0.37 0.03 0.02 -0.04 3.22 2.86 2db2A14 ARG 161 HD3 -0.33 -0.05 -0.02 -0.04 3.22 2.77 2db2A14 PHE 162 H -0.16 0.09 -0.99 -0.55 8.34 6.73 2db2A14 PHE 162 HA -0.23 0.01 0.54 -0.75 4.62 4.18 2db2A14 PHE 162 HB2 -0.37 0.15 0.09 -0.04 3.15 2.97 2db2A14 PHE 162 HB3 -0.41 -0.08 -0.11 -0.04 3.06 2.41 2db2A14 PHE 162 HD2 -0.46 0.02 0.00 -0.04 7.28 6.81 2db2A14 PHE 162 HE2 -0.45 -0.05 -0.07 -0.04 7.38 6.77 2db2A14 PHE 162 HZ -0.62 -0.02 -0.02 -0.04 7.32 6.63 2db2A14 GLY 163 H -0.01 0.45 -0.04 -0.55 8.43 8.29 2db2A14 GLY 163 HA2 -0.02 0.06 0.62 -0.51 4.01 4.15 2db2A14 GLY 163 HA3 -0.03 -0.09 0.40 -0.51 4.01 3.78 2db2A14 SER 164 H 0.01 0.26 0.19 -0.55 8.46 8.37 2db2A14 SER 164 HA 0.02 0.07 0.52 -0.75 4.49 4.34 2db2A14 SER 164 HB2 0.00 0.20 -0.14 -0.04 3.95 3.97 2db2A14 SER 164 HB3 0.01 -0.04 -0.07 -0.04 3.93 3.79 2db2A14 GLY 165 H 0.04 0.15 0.01 -0.55 8.43 8.08 2db2A14 GLY 165 HA2 0.05 0.19 0.73 -0.51 4.01 4.47 2db2A14 GLY 165 HA3 0.08 0.02 0.29 -0.51 4.01 3.89 2db2A14 PRO 166 HA 0.01 0.03 0.46 -0.51 4.44 4.43 2db2A14 PRO 166 HB2 0.01 0.05 -0.08 -0.04 2.28 2.22 2db2A14 PRO 166 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2db2A14 PRO 166 HG2 0.01 0.01 0.09 -0.04 2.03 2.09 2db2A14 PRO 166 HG3 0.01 0.05 0.03 -0.04 2.03 2.07 2db2A14 PRO 166 HD2 0.02 0.15 0.11 -0.04 3.68 3.92 2db2A14 PRO 166 HD3 0.02 0.11 -0.07 -0.04 3.65 3.66 2db2A14 SER 167 H 0.01 0.13 0.19 -0.55 8.46 8.25 2db2A14 SER 167 HA 0.00 0.01 0.42 -0.75 4.49 4.17 2db2A14 SER 167 HB2 0.01 0.04 0.15 -0.04 3.95 4.11 2db2A14 SER 167 HB3 0.01 -0.03 0.19 -0.04 3.93 4.06 2db2A14 SER 168 H -0.01 0.14 0.28 -0.55 8.46 8.33 2db2A14 SER 168 HA 0.01 0.14 0.66 -0.75 4.49 4.55 2db2A14 SER 168 HB2 0.00 0.08 0.06 -0.04 3.95 4.05 2db2A14 SER 168 HB3 -0.00 -0.09 0.14 -0.04 3.93 3.94 2db2A14 GLY 169 H 0.01 0.04 0.03 -0.55 8.43 7.96 2db2A14 GLY 169 HA2 0.02 0.24 0.53 -0.51 4.01 4.29 2db2A14 GLY 169 HA3 0.03 0.05 0.13 -0.51 4.01 3.71