============================================================================= 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 11.163 11.253 0.429 -99.200 -91.000 HIS 35 0.900 -6.916 -4.058 6.074 -99.200 -91.000 TYR 42 0.840 9.931 -3.416 2.411 -99.200 -91.000 HIS 44 0.900 15.484 -8.564 1.815 -99.200 -91.000 HIS 56 0.900 6.930 -6.295 -6.604 -99.200 -91.000 TRP 59 1.040 -4.269 3.025 -0.829 -99.200 -91.000 TRP6 59 1.020 -3.350 5.104 -0.194 -99.200 -91.000 TYR 68 0.840 20.414 -1.461 -6.771 -99.200 -91.000 PHE 87 1.000 2.741 6.059 -1.208 -99.200 -91.000 TRP 90 1.040 1.514 9.252 -7.498 -99.200 -91.000 TRP6 90 1.020 2.059 7.122 -6.641 -99.200 -91.000 PHE 100 1.000 -2.724 15.657 2.607 -99.200 -91.000 TYR 105 0.840 -3.870 9.548 3.753 -99.200 -91.000 PHE 112 1.000 -3.535 8.371 -6.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2db2A9 GLY 51 HA2 0.00 -0.09 0.20 -0.51 4.01 3.61 2db2A9 GLY 51 HA3 0.01 -0.02 0.11 -0.51 4.01 3.60 2db2A9 SER 52 H 0.01 0.12 0.03 -0.55 8.46 8.07 2db2A9 SER 52 HA 0.02 0.11 0.74 -0.75 4.49 4.60 2db2A9 SER 52 HB2 0.01 -0.00 0.18 -0.04 3.95 4.09 2db2A9 SER 52 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 2db2A9 SER 53 H 0.02 0.27 0.13 -0.55 8.46 8.33 2db2A9 SER 53 HA 0.01 0.11 0.51 -0.75 4.49 4.38 2db2A9 SER 53 HB2 0.03 -0.03 0.10 -0.04 3.95 4.01 2db2A9 SER 53 HB3 0.02 0.03 -0.08 -0.04 3.93 3.87 2db2A9 GLY 54 H 0.02 -0.02 0.03 -0.55 8.43 7.92 2db2A9 GLY 54 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 2db2A9 GLY 54 HA3 0.01 0.26 0.90 -0.51 4.01 4.67 2db2A9 SER 55 H 0.02 0.04 0.16 -0.55 8.46 8.14 2db2A9 SER 55 HA 0.03 0.15 0.53 -0.75 4.49 4.44 2db2A9 SER 55 HB2 0.03 -0.06 0.19 -0.04 3.95 4.06 2db2A9 SER 55 HB3 0.05 0.01 -0.10 -0.04 3.93 3.86 2db2A9 SER 56 H 0.01 0.03 0.10 -0.55 8.46 8.06 2db2A9 SER 56 HA 0.01 0.21 0.89 -0.75 4.49 4.85 2db2A9 SER 56 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 2db2A9 SER 56 HB3 -0.00 0.02 0.00 -0.04 3.93 3.91 2db2A9 GLY 57 H -0.00 0.15 0.06 -0.55 8.43 8.09 2db2A9 GLY 57 HA2 -0.00 0.18 0.77 -0.51 4.01 4.44 2db2A9 GLY 57 HA3 -0.01 0.01 0.27 -0.51 4.01 3.78 2db2A9 ALA 58 H -0.01 0.10 0.14 -0.55 8.40 8.08 2db2A9 ALA 58 HA -0.01 0.05 0.52 -0.75 4.34 4.15 2db2A9 ALA 58 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2db2A9 SER 59 H -0.01 0.03 0.20 -0.55 8.46 8.13 2db2A9 SER 59 HA -0.00 0.23 0.83 -0.75 4.49 4.79 2db2A9 SER 59 HB2 -0.02 0.02 0.05 -0.04 3.95 3.96 2db2A9 SER 59 HB3 -0.01 0.08 0.05 -0.04 3.93 4.00 2db2A9 ARG 60 H -0.01 -0.01 0.14 -0.55 8.46 8.02 2db2A9 ARG 60 HA -0.02 0.12 0.67 -0.75 4.34 4.36 2db2A9 ARG 60 HB2 -0.03 0.02 0.10 -0.04 1.90 1.96 2db2A9 ARG 60 HB3 -0.02 0.04 0.02 -0.04 1.80 1.80 2db2A9 ARG 60 HG2 -0.02 -0.13 0.11 -0.04 1.67 1.59 2db2A9 ARG 60 HG3 -0.04 0.03 0.08 -0.04 1.67 1.70 2db2A9 ARG 60 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 2db2A9 ARG 60 HD3 -0.02 -0.00 0.01 -0.04 3.22 3.17 2db2A9 ASP 61 H -0.01 0.13 0.16 -0.55 8.40 8.13 2db2A9 ASP 61 HA 0.01 -0.01 0.35 -0.75 4.63 4.22 2db2A9 ASP 61 HB2 -0.01 0.23 -0.05 -0.04 2.71 2.84 2db2A9 ASP 61 HB3 -0.00 -0.02 0.17 -0.04 2.70 2.81 2db2A9 LEU 62 H 0.03 0.09 -0.10 -0.55 8.37 7.85 2db2A9 LEU 62 HA 0.06 0.19 0.29 -0.75 4.35 4.13 2db2A9 LEU 62 HB2 0.09 -0.09 0.05 -0.04 1.64 1.64 2db2A9 LEU 62 HB3 0.27 0.03 -0.11 -0.04 1.64 1.79 2db2A9 LEU 62 HG 0.04 0.19 -0.13 -0.04 1.64 1.71 2db2A9 LEU 62 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 2db2A9 LEU 62 HD23 0.14 0.03 -0.02 -0.04 0.89 1.00 2db2A9 LEU 63 H 0.07 0.03 -0.09 -0.55 8.37 7.83 2db2A9 LEU 63 HA 0.15 0.18 0.37 -0.75 4.35 4.30 2db2A9 LEU 63 HB2 0.04 -0.12 0.03 -0.04 1.64 1.55 2db2A9 LEU 63 HB3 0.04 0.12 -0.05 -0.04 1.64 1.70 2db2A9 LEU 63 HG 0.06 -0.08 0.07 -0.04 1.64 1.64 2db2A9 LEU 63 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 2db2A9 LEU 63 HD23 0.06 0.09 0.02 -0.04 0.89 1.01 2db2A9 LYS 64 H 0.01 0.05 -0.64 -0.55 8.42 7.28 2db2A9 LYS 64 HA -0.02 -0.02 0.23 -0.75 4.32 3.75 2db2A9 LYS 64 HB2 -0.02 -0.10 0.07 -0.04 1.87 1.78 2db2A9 LYS 64 HB3 -0.04 0.17 0.06 -0.04 1.79 1.94 2db2A9 LYS 64 HG2 -0.06 0.05 -0.22 -0.04 1.46 1.19 2db2A9 LYS 64 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.36 2db2A9 LYS 64 HD2 -0.02 -0.06 0.00 -0.04 1.69 1.57 2db2A9 LYS 64 HD3 -0.04 0.04 -0.02 -0.04 1.68 1.63 2db2A9 LYS 64 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.89 2db2A9 LYS 64 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2db2A9 GLU 65 H -0.13 0.49 -0.36 -0.55 8.60 8.05 2db2A9 GLU 65 HA -0.22 0.08 0.64 -0.75 4.29 4.04 2db2A9 GLU 65 HB2 -0.86 0.03 0.09 -0.04 2.09 1.31 2db2A9 GLU 65 HB3 -0.65 -0.01 0.03 -0.04 1.99 1.32 2db2A9 GLU 65 HG2 -0.17 -0.04 -0.02 -0.04 2.34 2.08 2db2A9 GLU 65 HG3 -0.23 -0.04 0.04 -0.04 2.34 2.07 2db2A9 PHE 66 H -0.12 0.22 -0.06 -0.55 8.34 7.83 2db2A9 PHE 66 HA -0.01 0.19 0.85 -0.75 4.62 4.89 2db2A9 PHE 66 HB2 -0.02 -0.10 0.08 -0.04 3.15 3.07 2db2A9 PHE 66 HB3 -0.02 -0.09 -0.08 -0.04 3.06 2.83 2db2A9 PHE 66 HD2 -0.02 -0.01 -0.14 -0.04 7.28 7.06 2db2A9 PHE 66 HE2 -0.02 0.02 -0.09 -0.04 7.38 7.25 2db2A9 PHE 66 HZ -0.02 0.01 -0.16 -0.04 7.32 7.11 2db2A9 PRO 67 HA 0.04 0.11 0.40 -0.51 4.44 4.48 2db2A9 PRO 67 HB2 0.02 -0.02 -0.03 -0.04 2.28 2.21 2db2A9 PRO 67 HB3 0.01 0.08 0.05 -0.04 2.02 2.12 2db2A9 PRO 67 HG2 0.04 -0.12 0.12 -0.04 2.03 2.02 2db2A9 PRO 67 HG3 0.02 0.10 0.07 -0.04 2.03 2.17 2db2A9 PRO 67 HD2 0.10 0.03 0.23 -0.04 3.68 4.00 2db2A9 PRO 67 HD3 -0.00 0.42 0.08 -0.04 3.65 4.10 2db2A9 GLN 68 H 0.06 0.20 -0.09 -0.55 8.47 8.09 2db2A9 GLN 68 HA 0.03 0.24 0.91 -0.75 4.36 4.79 2db2A9 GLN 68 HB2 0.01 -0.14 0.09 -0.04 2.15 2.07 2db2A9 GLN 68 HB3 0.02 0.11 -0.03 -0.04 2.02 2.07 2db2A9 GLN 68 HG2 0.03 -0.00 0.15 -0.04 2.40 2.54 2db2A9 GLN 68 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 2db2A9 GLN 68 HE21 0.02 0.03 0.02 -0.04 6.97 7.00 2db2A9 GLN 68 HE22 0.02 0.06 0.01 -0.04 7.69 7.73 2db2A9 PRO 69 HA -0.06 0.11 0.39 -0.51 4.44 4.37 2db2A9 PRO 69 HB2 -0.06 -0.03 -0.12 -0.04 2.28 2.03 2db2A9 PRO 69 HB3 -0.06 0.07 0.04 -0.04 2.02 2.02 2db2A9 PRO 69 HG2 0.02 -0.09 0.19 -0.04 2.03 2.11 2db2A9 PRO 69 HG3 0.03 0.13 0.05 -0.04 2.03 2.20 2db2A9 PRO 69 HD2 0.03 0.15 0.14 -0.04 3.68 3.95 2db2A9 PRO 69 HD3 0.07 0.39 -0.40 -0.04 3.65 3.67 2db2A9 LYS 70 H 0.01 0.23 0.00 -0.55 8.42 8.11 2db2A9 LYS 70 HA 0.05 0.09 0.29 -0.75 4.32 4.01 2db2A9 LYS 70 HB2 0.02 -0.03 0.05 -0.04 1.87 1.87 2db2A9 LYS 70 HB3 -0.00 0.07 -0.08 -0.04 1.79 1.74 2db2A9 LYS 70 HG2 0.16 0.05 -0.05 -0.04 1.46 1.58 2db2A9 LYS 70 HG3 0.08 -0.03 -0.05 -0.04 1.46 1.41 2db2A9 LYS 70 HD2 -0.05 0.04 -0.06 -0.04 1.69 1.58 2db2A9 LYS 70 HD3 -0.00 0.01 -0.11 -0.04 1.68 1.54 2db2A9 LYS 70 HE2 0.05 -0.05 -0.04 -0.04 2.99 2.90 2db2A9 LYS 70 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 2db2A9 ASN 71 H -0.01 -0.01 -0.78 -0.55 8.53 7.19 2db2A9 ASN 71 HA -0.02 0.16 0.65 -0.75 4.76 4.79 2db2A9 ASN 71 HB2 -0.00 -0.02 0.03 -0.04 2.88 2.84 2db2A9 ASN 71 HB3 -0.01 0.06 -0.07 -0.04 2.79 2.72 2db2A9 ASN 71 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.98 2db2A9 ASN 71 HD22 -0.01 0.01 -0.04 -0.04 7.74 7.65 2db2A9 LEU 72 H -0.02 0.56 0.08 -0.55 8.37 8.44 2db2A9 LEU 72 HA -0.02 0.05 0.38 -0.75 4.35 4.00 2db2A9 LEU 72 HB2 0.01 0.13 0.17 -0.04 1.64 1.92 2db2A9 LEU 72 HB3 -0.06 -0.10 0.16 -0.04 1.64 1.59 2db2A9 LEU 72 HG 0.02 0.03 0.03 -0.04 1.64 1.68 2db2A9 LEU 72 HD13 0.14 -0.01 -0.04 -0.04 0.93 0.98 2db2A9 LEU 72 HD23 -0.04 -0.02 -0.23 -0.04 0.89 0.56 2db2A9 LEU 73 H -0.12 0.58 -0.03 -0.55 8.37 8.26 2db2A9 LEU 73 HA -0.36 0.03 0.31 -0.75 4.35 3.58 2db2A9 LEU 73 HB2 -0.23 -0.00 0.01 -0.04 1.64 1.38 2db2A9 LEU 73 HB3 -0.13 -0.01 -0.03 -0.04 1.64 1.43 2db2A9 LEU 73 HG -0.41 -0.00 -0.15 -0.04 1.64 1.03 2db2A9 LEU 73 HD13 -0.81 0.01 -0.13 -0.04 0.93 -0.04 2db2A9 LEU 73 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 2db2A9 ASN 74 H -0.07 0.24 -0.36 -0.55 8.53 7.80 2db2A9 ASN 74 HA -0.05 -0.00 0.29 -0.75 4.76 4.25 2db2A9 ASN 74 HB2 -0.04 0.10 0.16 -0.04 2.88 3.06 2db2A9 ASN 74 HB3 -0.04 -0.06 -0.02 -0.04 2.79 2.62 2db2A9 ASN 74 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.90 2db2A9 ASN 74 HD22 -0.02 -0.01 -0.00 -0.04 7.74 7.66 2db2A9 SER 75 H -0.06 0.71 -0.22 -0.55 8.46 8.35 2db2A9 SER 75 HA -0.06 -0.07 0.30 -0.75 4.49 3.91 2db2A9 SER 75 HB2 -0.03 0.20 0.14 -0.04 3.95 4.21 2db2A9 SER 75 HB3 -0.02 -0.06 0.00 -0.04 3.93 3.81 2db2A9 VAL 76 H -0.09 0.51 -0.37 -0.55 8.24 7.74 2db2A9 VAL 76 HA -0.07 0.01 0.36 -0.75 4.13 3.68 2db2A9 VAL 76 HB -0.07 0.16 0.22 -0.04 2.12 2.39 2db2A9 VAL 76 HG13 0.44 -0.02 -0.15 -0.04 0.97 1.20 2db2A9 VAL 76 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.88 2db2A9 ILE 77 H -0.11 0.42 0.02 -0.55 8.25 8.03 2db2A9 ILE 77 HA -0.78 0.01 0.39 -0.75 4.18 3.05 2db2A9 ILE 77 HB -0.11 0.08 0.04 -0.04 1.89 1.86 2db2A9 ILE 77 HG12 0.30 0.01 -0.04 -0.04 1.49 1.72 2db2A9 ILE 77 HG13 0.15 0.04 0.05 -0.04 1.21 1.41 2db2A9 ILE 77 HG23 -0.26 -0.06 -0.01 -0.04 0.93 0.57 2db2A9 ILE 77 HD13 0.18 -0.01 -0.05 -0.04 0.88 0.97 2db2A9 GLY 78 H -0.16 0.75 -0.39 -0.55 8.43 8.09 2db2A9 GLY 78 HA2 -0.12 -0.21 -0.03 -0.51 4.01 3.14 2db2A9 GLY 78 HA3 -0.10 0.08 0.21 -0.51 4.01 3.68 2db2A9 ARG 79 H -0.26 0.50 -0.52 -0.55 8.46 7.62 2db2A9 ARG 79 HA -0.07 0.06 0.70 -0.75 4.34 4.28 2db2A9 ARG 79 HB2 -0.02 -0.03 0.05 -0.04 1.90 1.87 2db2A9 ARG 79 HB3 -0.22 0.16 0.17 -0.04 1.80 1.87 2db2A9 ARG 79 HG2 0.34 -0.00 -0.29 -0.04 1.67 1.68 2db2A9 ARG 79 HG3 0.10 -0.10 0.01 -0.04 1.67 1.63 2db2A9 ARG 79 HD2 0.31 -0.00 -0.01 -0.04 3.22 3.47 2db2A9 ARG 79 HD3 0.21 0.00 0.01 -0.04 3.22 3.40 2db2A9 ALA 80 H -0.65 0.40 0.07 -0.55 8.40 7.68 2db2A9 ALA 80 HA -0.11 0.04 0.48 -0.75 4.34 3.99 2db2A9 ALA 80 HB3 -0.99 -0.02 0.04 -0.04 1.41 0.40 2db2A9 LEU 81 H -0.56 0.35 0.06 -0.55 8.37 7.67 2db2A9 LEU 81 HA -0.16 0.15 0.77 -0.75 4.35 4.36 2db2A9 LEU 81 HB2 -0.22 -0.10 0.12 -0.04 1.64 1.39 2db2A9 LEU 81 HB3 -0.19 -0.02 0.02 -0.04 1.64 1.41 2db2A9 LEU 81 HG -1.12 -0.04 0.04 -0.04 1.64 0.48 2db2A9 LEU 81 HD13 -0.33 -0.01 -0.04 -0.04 0.93 0.50 2db2A9 LEU 81 HD23 -0.26 0.05 -0.12 -0.04 0.89 0.52 2db2A9 GLY 82 H -0.15 0.31 0.00 -0.55 8.43 8.04 2db2A9 GLY 82 HA2 -0.06 0.31 0.38 -0.51 4.01 4.13 2db2A9 GLY 82 HA3 0.01 0.07 0.57 -0.51 4.01 4.15 2db2A9 ILE 83 H -0.07 0.44 0.24 -0.55 8.25 8.31 2db2A9 ILE 83 HA -0.07 0.05 0.34 -0.75 4.18 3.74 2db2A9 ILE 83 HB -0.06 -0.02 0.11 -0.04 1.89 1.88 2db2A9 ILE 83 HG12 -0.06 0.06 0.15 -0.04 1.49 1.59 2db2A9 ILE 83 HG13 -0.05 0.03 0.05 -0.04 1.21 1.20 2db2A9 ILE 83 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 2db2A9 ILE 83 HD13 -0.05 0.01 -0.04 -0.04 0.88 0.76 2db2A9 SER 84 H -0.12 0.05 -0.46 -0.55 8.46 7.39 2db2A9 SER 84 HA -0.10 0.08 0.39 -0.75 4.49 4.10 2db2A9 SER 84 HB2 -0.36 -0.03 0.06 -0.04 3.95 3.58 2db2A9 SER 84 HB3 -0.25 0.05 -0.03 -0.04 3.93 3.66 2db2A9 HIS 85 H -0.28 0.12 -0.09 -0.55 8.41 7.62 2db2A9 HIS 85 HA -0.02 0.05 0.39 -0.75 4.63 4.29 2db2A9 HIS 85 HB2 -0.08 0.03 0.03 -0.04 3.26 3.19 2db2A9 HIS 85 HB3 -0.04 0.01 -0.02 -0.04 3.20 3.10 2db2A9 HIS 85 HD2 -0.06 0.12 -0.23 -0.04 6.97 6.75 2db2A9 HIS 85 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 2db2A9 ALA 86 H 0.00 0.66 -0.22 -0.55 8.40 8.30 2db2A9 ALA 86 HA 0.01 -0.05 0.25 -0.75 4.34 3.79 2db2A9 ALA 86 HB3 -0.05 0.02 -0.11 -0.04 1.41 1.24 2db2A9 LYS 87 H -0.01 0.37 -0.52 -0.55 8.42 7.70 2db2A9 LYS 87 HA 0.01 -0.03 0.33 -0.75 4.32 3.88 2db2A9 LYS 87 HB2 -0.02 0.09 0.18 -0.04 1.87 2.07 2db2A9 LYS 87 HB3 -0.00 -0.02 0.11 -0.04 1.79 1.84 2db2A9 LYS 87 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.36 2db2A9 LYS 87 HG3 -0.00 0.02 -0.03 -0.04 1.46 1.41 2db2A9 LYS 87 HD2 -0.03 -0.00 0.06 -0.04 1.69 1.68 2db2A9 LYS 87 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.62 2db2A9 LYS 87 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 2db2A9 LYS 87 HE3 -0.05 -0.04 0.01 -0.04 2.99 2.88 2db2A9 ASP 88 H 0.04 0.33 -0.15 -0.55 8.40 8.08 2db2A9 ASP 88 HA 0.05 0.05 0.47 -0.75 4.63 4.46 2db2A9 ASP 88 HB2 0.06 -0.02 -0.07 -0.04 2.71 2.64 2db2A9 ASP 88 HB3 0.04 -0.06 0.06 -0.04 2.70 2.70 2db2A9 LYS 89 H 0.07 0.32 -0.08 -0.55 8.42 8.18 2db2A9 LYS 89 HA 0.11 -0.04 0.32 -0.75 4.32 3.96 2db2A9 LYS 89 HB2 0.08 0.07 0.14 -0.04 1.87 2.12 2db2A9 LYS 89 HB3 0.16 -0.17 0.06 -0.04 1.79 1.80 2db2A9 LYS 89 HG2 0.07 0.16 -0.19 -0.04 1.46 1.46 2db2A9 LYS 89 HG3 0.02 -0.09 -0.16 -0.04 1.46 1.19 2db2A9 LYS 89 HD2 0.17 -0.00 -0.06 -0.04 1.69 1.76 2db2A9 LYS 89 HD3 0.13 0.00 -0.02 -0.04 1.68 1.75 2db2A9 LYS 89 HE2 0.05 0.01 -0.09 -0.04 2.99 2.92 2db2A9 LYS 89 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.85 2db2A9 LEU 90 H 0.10 0.69 -0.29 -0.55 8.37 8.32 2db2A9 LEU 90 HA 0.13 0.12 0.81 -0.75 4.35 4.65 2db2A9 LEU 90 HB2 0.15 0.05 0.06 -0.04 1.64 1.86 2db2A9 LEU 90 HB3 0.22 -0.08 -0.10 -0.04 1.64 1.64 2db2A9 LEU 90 HG 0.08 -0.01 -0.08 -0.04 1.64 1.59 2db2A9 LEU 90 HD13 0.04 -0.03 -0.16 -0.04 0.93 0.73 2db2A9 LEU 90 HD23 0.12 -0.01 -0.16 -0.04 0.89 0.80 2db2A9 VAL 91 H 0.13 0.59 0.24 -0.55 8.24 8.64 2db2A9 VAL 91 HA 0.21 0.18 0.98 -0.75 4.13 4.75 2db2A9 VAL 91 HB 0.12 -0.07 0.17 -0.04 2.12 2.30 2db2A9 VAL 91 HG13 0.07 -0.04 -0.05 -0.04 0.97 0.92 2db2A9 VAL 91 HG23 0.09 0.06 -0.12 -0.04 0.95 0.93 2db2A9 TYR 92 H 0.31 0.23 0.15 -0.55 8.29 8.43 2db2A9 TYR 92 HA 0.04 0.17 0.88 -0.75 4.56 4.89 2db2A9 TYR 92 HB2 0.09 0.02 0.12 -0.04 3.06 3.24 2db2A9 TYR 92 HB3 0.05 -0.05 -0.11 -0.04 2.98 2.83 2db2A9 TYR 92 HD2 0.02 -0.05 -0.34 -0.04 7.15 6.74 2db2A9 TYR 92 HE2 0.00 0.02 -0.18 -0.04 6.85 6.65 2db2A9 VAL 93 H 0.05 0.56 0.10 -0.55 8.24 8.40 2db2A9 VAL 93 HA 0.10 0.15 0.89 -0.75 4.13 4.51 2db2A9 VAL 93 HB 0.08 -0.05 0.28 -0.04 2.12 2.39 2db2A9 VAL 93 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 2db2A9 VAL 93 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 2db2A9 HIS 94 H 0.21 0.23 0.16 -0.55 8.41 8.46 2db2A9 HIS 94 HA 0.02 0.12 0.77 -0.75 4.63 4.78 2db2A9 HIS 94 HB2 0.02 0.00 0.18 -0.04 3.26 3.42 2db2A9 HIS 94 HB3 0.01 0.03 -0.02 -0.04 3.20 3.18 2db2A9 HIS 94 HD2 0.08 0.11 -0.12 -0.04 6.97 6.99 2db2A9 HIS 94 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.68 2db2A9 THR 95 H -0.03 0.68 0.47 -0.55 8.28 8.85 2db2A9 THR 95 HA 0.02 0.15 0.95 -0.75 4.39 4.75 2db2A9 THR 95 HB -0.02 0.05 0.04 -0.04 4.32 4.34 2db2A9 THR 95 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.08 2db2A9 ASN 96 H 0.01 0.18 0.22 -0.55 8.53 8.39 2db2A9 ASN 96 HA -0.00 0.22 0.95 -0.75 4.76 5.17 2db2A9 ASN 96 HB2 0.01 0.00 0.08 -0.04 2.88 2.93 2db2A9 ASN 96 HB3 0.02 -0.00 -0.08 -0.04 2.79 2.69 2db2A9 ASN 96 HD21 0.00 0.00 -0.04 -0.04 7.03 6.95 2db2A9 ASN 96 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 2db2A9 GLY 97 H -0.00 0.22 0.01 -0.55 8.43 8.11 2db2A9 GLY 97 HA2 0.00 -0.02 0.34 -0.51 4.01 3.82 2db2A9 GLY 97 HA3 -0.00 0.13 0.68 -0.51 4.01 4.31 2db2A9 PRO 98 HA 0.01 0.04 0.48 -0.51 4.44 4.45 2db2A9 PRO 98 HB2 0.01 -0.12 0.03 -0.04 2.28 2.16 2db2A9 PRO 98 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 2db2A9 PRO 98 HG2 -0.04 0.27 0.00 -0.04 2.03 2.23 2db2A9 PRO 98 HG3 -0.01 0.01 -0.01 -0.04 2.03 1.98 2db2A9 PRO 98 HD2 -0.02 0.11 -0.11 -0.04 3.68 3.62 2db2A9 PRO 98 HD3 -0.00 0.11 0.08 -0.04 3.65 3.79 2db2A9 LYS 99 H 0.01 0.10 0.18 -0.55 8.42 8.16 2db2A9 LYS 99 HA 0.01 0.07 0.36 -0.75 4.32 4.00 2db2A9 LYS 99 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 2db2A9 LYS 99 HB3 0.01 0.00 0.17 -0.04 1.79 1.94 2db2A9 LYS 99 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 2db2A9 LYS 99 HG3 0.02 -0.16 0.05 -0.04 1.46 1.33 2db2A9 LYS 99 HD2 0.02 0.10 -0.66 -0.04 1.69 1.11 2db2A9 LYS 99 HD3 0.02 0.00 -0.10 -0.04 1.68 1.56 2db2A9 LYS 99 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 2db2A9 LYS 99 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.88 2db2A9 LYS 100 H 0.01 -0.11 -0.58 -0.55 8.42 7.19 2db2A9 LYS 100 HA 0.01 0.14 0.73 -0.75 4.32 4.44 2db2A9 LYS 100 HB2 0.03 0.00 0.04 -0.04 1.87 1.90 2db2A9 LYS 100 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.72 2db2A9 LYS 100 HG2 0.03 -0.10 -0.07 -0.04 1.46 1.29 2db2A9 LYS 100 HG3 -0.06 0.09 -0.38 -0.04 1.46 1.06 2db2A9 LYS 100 HD2 0.26 0.01 -0.10 -0.04 1.69 1.82 2db2A9 LYS 100 HD3 0.25 -0.04 -0.06 -0.04 1.68 1.79 2db2A9 LYS 100 HE2 0.09 -0.02 -0.04 -0.04 2.99 2.98 2db2A9 LYS 100 HE3 0.18 0.01 -0.04 -0.04 2.99 3.10 2db2A9 LYS 101 H -0.02 0.24 0.23 -0.55 8.42 8.31 2db2A9 LYS 101 HA -0.06 0.25 0.83 -0.75 4.32 4.59 2db2A9 LYS 101 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.76 2db2A9 LYS 101 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 2db2A9 LYS 101 HG2 0.01 0.08 -0.06 -0.04 1.46 1.45 2db2A9 LYS 101 HG3 0.01 0.07 -0.00 -0.04 1.46 1.49 2db2A9 LYS 101 HD2 0.03 -0.08 -0.16 -0.04 1.69 1.44 2db2A9 LYS 101 HD3 0.07 -0.05 -0.07 -0.04 1.68 1.60 2db2A9 LYS 101 HE2 0.03 -0.08 0.01 -0.04 2.99 2.92 2db2A9 LYS 101 HE3 0.03 0.07 -0.01 -0.04 2.99 3.03 2db2A9 LYS 102 H -0.12 0.40 0.23 -0.55 8.42 8.37 2db2A9 LYS 102 HA -0.36 0.27 0.95 -0.75 4.32 4.42 2db2A9 LYS 102 HB2 -0.59 0.01 -0.18 -0.04 1.87 1.07 2db2A9 LYS 102 HB3 -0.21 0.01 0.04 -0.04 1.79 1.59 2db2A9 LYS 102 HG2 -0.15 -0.00 -0.30 -0.04 1.46 0.96 2db2A9 LYS 102 HG3 -0.37 -0.07 -0.10 -0.04 1.46 0.88 2db2A9 LYS 102 HD2 -0.30 -0.01 -0.10 -0.04 1.69 1.23 2db2A9 LYS 102 HD3 -0.10 0.02 -0.09 -0.04 1.68 1.47 2db2A9 LYS 102 HE2 0.00 0.02 -0.12 -0.04 2.99 2.85 2db2A9 LYS 102 HE3 0.15 -0.06 -0.09 -0.04 2.99 2.95 2db2A9 VAL 103 H -0.17 0.52 0.26 -0.55 8.24 8.30 2db2A9 VAL 103 HA -0.19 0.43 1.09 -0.75 4.13 4.70 2db2A9 VAL 103 HB -0.16 0.03 -0.12 -0.04 2.12 1.83 2db2A9 VAL 103 HG13 -0.10 -0.02 -0.29 -0.04 0.97 0.52 2db2A9 VAL 103 HG23 -0.79 0.01 -0.21 -0.04 0.95 -0.08 2db2A9 THR 104 H -0.05 0.67 0.29 -0.55 8.28 8.63 2db2A9 THR 104 HA -0.06 0.32 1.01 -0.75 4.39 4.90 2db2A9 THR 104 HB 0.10 -0.03 0.21 -0.04 4.32 4.56 2db2A9 THR 104 HG23 -0.06 0.01 -0.20 -0.04 1.22 0.93 2db2A9 LEU 105 H -0.16 0.50 0.30 -0.55 8.37 8.47 2db2A9 LEU 105 HA -0.31 0.30 0.80 -0.75 4.35 4.38 2db2A9 LEU 105 HB2 -0.65 -0.07 -0.05 -0.04 1.64 0.83 2db2A9 LEU 105 HB3 -0.23 -0.01 0.09 -0.04 1.64 1.44 2db2A9 LEU 105 HG -0.13 -0.01 -0.31 -0.04 1.64 1.15 2db2A9 LEU 105 HD13 -0.44 0.03 -0.22 -0.04 0.93 0.26 2db2A9 LEU 105 HD23 -0.17 0.01 -0.22 -0.04 0.89 0.47 2db2A9 HIS 106 H 0.10 0.64 0.39 -0.55 8.41 9.00 2db2A9 HIS 106 HA 0.00 0.10 0.88 -0.75 4.63 4.86 2db2A9 HIS 106 HB2 0.02 -0.04 0.21 -0.04 3.26 3.41 2db2A9 HIS 106 HB3 0.03 0.06 0.05 -0.04 3.20 3.30 2db2A9 HIS 106 HD2 0.02 0.06 -0.06 -0.04 6.97 6.94 2db2A9 HIS 106 HE1 0.00 -0.05 -0.06 -0.04 7.75 7.60 2db2A9 ILE 107 H 0.03 0.59 0.46 -0.55 8.25 8.78 2db2A9 ILE 107 HA 0.14 0.26 0.93 -0.75 4.18 4.76 2db2A9 ILE 107 HB 0.18 -0.02 -0.02 -0.04 1.89 2.00 2db2A9 ILE 107 HG12 0.08 -0.05 -0.15 -0.04 1.49 1.32 2db2A9 ILE 107 HG13 0.03 0.06 -0.19 -0.04 1.21 1.08 2db2A9 ILE 107 HG23 0.33 -0.04 -0.04 -0.04 0.93 1.14 2db2A9 ILE 107 HD13 0.15 -0.02 -0.09 -0.04 0.88 0.87 2db2A9 LYS 108 H 0.18 0.07 0.20 -0.55 8.42 8.32 2db2A9 LYS 108 HA 0.07 0.10 0.82 -0.75 4.32 4.55 2db2A9 LYS 108 HB2 0.14 -0.09 0.05 -0.04 1.87 1.93 2db2A9 LYS 108 HB3 0.09 -0.03 -0.05 -0.04 1.79 1.76 2db2A9 LYS 108 HG2 0.12 0.34 -0.02 -0.04 1.46 1.85 2db2A9 LYS 108 HG3 0.09 -0.06 -0.07 -0.04 1.46 1.37 2db2A9 LYS 108 HD2 0.08 -0.06 -0.06 -0.04 1.69 1.61 2db2A9 LYS 108 HD3 0.12 0.11 -0.52 -0.04 1.68 1.35 2db2A9 LYS 108 HE2 0.09 -0.06 -0.09 -0.04 2.99 2.89 2db2A9 LYS 108 HE3 0.09 0.06 -0.11 -0.04 2.99 2.99 2db2A9 TRP 109 H 0.30 -0.06 0.09 -0.55 7.97 7.75 2db2A9 TRP 109 HA -0.10 0.34 0.56 -0.75 4.62 4.68 2db2A9 TRP 109 HB2 -0.01 -0.00 -0.01 -0.04 3.23 3.16 2db2A9 TRP 109 HB3 0.04 -0.10 0.04 -0.04 3.23 3.17 2db2A9 TRP 109 HD1 -0.05 0.09 -0.01 -0.04 7.22 7.22 2db2A9 TRP 109 HE1 -0.02 0.10 -0.01 -0.04 10.20 10.22 2db2A9 TRP 109 HE3 0.16 -0.03 -0.52 -0.04 7.59 7.16 2db2A9 TRP 109 HZ2 0.08 0.07 -0.08 -0.04 7.44 7.46 2db2A9 TRP 109 HZ3 0.17 -0.04 -0.14 -0.04 7.13 7.07 2db2A9 TRP 109 HH2 0.22 0.00 -0.06 -0.04 7.19 7.31 2db2A9 PRO 110 HA -2.45 0.06 0.37 -0.51 4.44 1.91 2db2A9 PRO 110 HB2 -1.71 0.12 -0.03 -0.04 2.28 0.62 2db2A9 PRO 110 HB3 -2.42 -0.02 0.07 -0.04 2.02 -0.40 2db2A9 PRO 110 HG2 -1.92 0.01 0.04 -0.04 2.03 0.12 2db2A9 PRO 110 HG3 -2.02 0.03 0.00 -0.04 2.03 0.01 2db2A9 PRO 110 HD2 -0.79 0.11 0.21 -0.04 3.68 3.17 2db2A9 PRO 110 HD3 -1.09 0.02 0.13 -0.04 3.65 2.68 2db2A9 LYS 111 H -0.73 0.06 -0.12 -0.55 8.42 7.08 2db2A9 LYS 111 HA -0.24 0.22 0.92 -0.75 4.32 4.47 2db2A9 LYS 111 HB2 -0.18 0.01 -0.03 -0.04 1.87 1.64 2db2A9 LYS 111 HB3 -0.27 0.08 -0.03 -0.04 1.79 1.53 2db2A9 LYS 111 HG2 -1.11 -0.08 -0.05 -0.04 1.46 0.17 2db2A9 LYS 111 HG3 -0.56 -0.03 -0.18 -0.04 1.46 0.66 2db2A9 LYS 111 HD2 -0.25 0.07 -0.03 -0.04 1.69 1.44 2db2A9 LYS 111 HD3 -0.89 -0.02 -0.05 -0.04 1.68 0.68 2db2A9 LYS 111 HE2 0.14 -0.03 -0.05 -0.04 2.99 3.00 2db2A9 LYS 111 HE3 0.10 -0.04 -0.15 -0.04 2.99 2.86 2db2A9 SER 112 H -0.07 0.07 0.13 -0.55 8.46 8.05 2db2A9 SER 112 HA 0.03 0.25 0.76 -0.75 4.49 4.78 2db2A9 SER 112 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 2db2A9 SER 112 HB3 0.02 -0.00 0.15 -0.04 3.93 4.05 2db2A9 VAL 113 H 0.07 0.82 0.34 -0.55 8.24 8.91 2db2A9 VAL 113 HA 0.03 0.10 0.76 -0.75 4.13 4.28 2db2A9 VAL 113 HB 0.17 -0.03 -0.11 -0.04 2.12 2.11 2db2A9 VAL 113 HG13 0.10 0.01 0.07 -0.04 0.97 1.11 2db2A9 VAL 113 HG23 0.22 0.10 -0.56 -0.04 0.95 0.66 2db2A9 GLU 114 H -0.03 0.23 0.21 -0.55 8.60 8.46 2db2A9 GLU 114 HA -0.15 0.37 0.95 -0.75 4.29 4.70 2db2A9 GLU 114 HB2 -0.25 -0.05 -0.08 -0.04 2.09 1.67 2db2A9 GLU 114 HB3 -0.60 -0.00 -0.08 -0.04 1.99 1.27 2db2A9 GLU 114 HG2 -0.98 -0.02 -0.15 -0.04 2.34 1.15 2db2A9 GLU 114 HG3 -0.36 0.28 -0.44 -0.04 2.34 1.78 2db2A9 VAL 115 H -0.13 0.47 0.27 -0.55 8.24 8.29 2db2A9 VAL 115 HA -0.05 0.15 0.87 -0.75 4.13 4.35 2db2A9 VAL 115 HB -0.05 0.00 0.09 -0.04 2.12 2.12 2db2A9 VAL 115 HG13 -0.05 0.03 -0.28 -0.04 0.97 0.63 2db2A9 VAL 115 HG23 -0.10 -0.00 0.01 -0.04 0.95 0.82 2db2A9 GLU 116 H -0.01 0.17 0.20 -0.55 8.60 8.41 2db2A9 GLU 116 HA 0.00 0.18 0.88 -0.75 4.29 4.60 2db2A9 GLU 116 HB2 0.28 -0.02 -0.03 -0.04 2.09 2.28 2db2A9 GLU 116 HB3 0.08 0.03 -0.00 -0.04 1.99 2.06 2db2A9 GLU 116 HG2 0.03 -0.01 0.17 -0.04 2.34 2.49 2db2A9 GLU 116 HG3 0.12 -0.05 -0.09 -0.04 2.34 2.29 2db2A9 GLY 117 H -0.00 0.29 0.21 -0.55 8.43 8.38 2db2A9 GLY 117 HA2 0.09 0.08 1.01 -0.51 4.01 4.68 2db2A9 GLY 117 HA3 -0.00 0.12 0.53 -0.51 4.01 4.15 2db2A9 TYR 118 H 0.28 0.13 0.16 -0.55 8.29 8.31 2db2A9 TYR 118 HA -0.01 0.36 0.93 -0.75 4.56 5.08 2db2A9 TYR 118 HB2 -0.01 -0.03 0.09 -0.04 3.06 3.07 2db2A9 TYR 118 HB3 -0.00 -0.02 0.05 -0.04 2.98 2.97 2db2A9 TYR 118 HD2 -0.01 -0.08 -0.17 -0.04 7.15 6.84 2db2A9 TYR 118 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.70 2db2A9 GLY 119 H 0.06 0.37 0.20 -0.55 8.43 8.52 2db2A9 GLY 119 HA2 0.06 0.02 0.33 -0.51 4.01 3.91 2db2A9 GLY 119 HA3 0.05 -0.01 0.15 -0.51 4.01 3.69 2db2A9 SER 120 H 0.04 0.13 0.16 -0.55 8.46 8.24 2db2A9 SER 120 HA 0.03 0.13 0.54 -0.75 4.49 4.43 2db2A9 SER 120 HB2 0.03 0.01 0.16 -0.04 3.95 4.11 2db2A9 SER 120 HB3 0.02 -0.04 0.12 -0.04 3.93 3.98 2db2A9 LYS 121 H 0.03 -0.02 0.04 -0.55 8.42 7.91 2db2A9 LYS 121 HA 0.02 0.34 0.88 -0.75 4.32 4.81 2db2A9 LYS 121 HB2 0.02 -0.03 0.12 -0.04 1.87 1.94 2db2A9 LYS 121 HB3 0.02 -0.11 0.11 -0.04 1.79 1.78 2db2A9 LYS 121 HG2 0.01 0.07 0.06 -0.04 1.46 1.57 2db2A9 LYS 121 HG3 0.02 0.03 -0.12 -0.04 1.46 1.35 2db2A9 LYS 121 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 2db2A9 LYS 121 HD3 0.01 0.08 0.01 -0.04 1.68 1.74 2db2A9 LYS 121 HE2 0.02 -0.12 0.04 -0.04 2.99 2.88 2db2A9 LYS 121 HE3 0.01 0.06 0.01 -0.04 2.99 3.03 2db2A9 LYS 122 H 0.04 0.27 0.16 -0.55 8.42 8.33 2db2A9 LYS 122 HA 0.10 0.14 0.34 -0.75 4.32 4.14 2db2A9 LYS 122 HB2 0.14 0.06 0.05 -0.04 1.87 2.08 2db2A9 LYS 122 HB3 0.07 0.09 0.12 -0.04 1.79 2.03 2db2A9 LYS 122 HG2 0.02 -0.00 0.11 -0.04 1.46 1.55 2db2A9 LYS 122 HG3 0.04 -0.04 -0.08 -0.04 1.46 1.34 2db2A9 LYS 122 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 2db2A9 LYS 122 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.64 2db2A9 LYS 122 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 2db2A9 LYS 122 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96 2db2A9 ILE 123 H 0.04 0.05 -0.33 -0.55 8.25 7.45 2db2A9 ILE 123 HA 0.05 0.16 0.50 -0.75 4.18 4.14 2db2A9 ILE 123 HB 0.02 0.06 0.04 -0.04 1.89 1.97 2db2A9 ILE 123 HG12 0.02 0.06 -0.03 -0.04 1.49 1.49 2db2A9 ILE 123 HG13 0.03 -0.00 -0.20 -0.04 1.21 0.99 2db2A9 ILE 123 HG23 0.02 -0.04 -0.03 -0.04 0.93 0.84 2db2A9 ILE 123 HD13 0.02 0.01 0.06 -0.04 0.88 0.92 2db2A9 ASP 124 H 0.04 0.09 -0.33 -0.55 8.40 7.65 2db2A9 ASP 124 HA 0.04 0.13 0.52 -0.75 4.63 4.56 2db2A9 ASP 124 HB2 0.03 -0.04 0.15 -0.04 2.71 2.81 2db2A9 ASP 124 HB3 0.04 0.06 0.12 -0.04 2.70 2.87 2db2A9 ALA 125 H 0.03 0.43 -0.24 -0.55 8.40 8.08 2db2A9 ALA 125 HA 0.03 0.14 -0.33 -0.75 4.34 3.42 2db2A9 ALA 125 HB3 -0.04 0.07 -0.15 -0.04 1.41 1.24 2db2A9 GLU 126 H 0.05 0.34 -0.28 -0.55 8.60 8.16 2db2A9 GLU 126 HA 0.11 0.06 0.33 -0.75 4.29 4.03 2db2A9 GLU 126 HB2 0.10 0.01 0.11 -0.04 2.09 2.27 2db2A9 GLU 126 HB3 0.23 -0.01 -0.06 -0.04 1.99 2.12 2db2A9 GLU 126 HG2 0.23 -0.03 -0.04 -0.04 2.34 2.45 2db2A9 GLU 126 HG3 0.14 0.18 0.08 -0.04 2.34 2.70 2db2A9 ARG 127 H 0.07 0.39 -0.27 -0.55 8.46 8.10 2db2A9 ARG 127 HA 0.06 -0.08 0.35 -0.75 4.34 3.92 2db2A9 ARG 127 HB2 0.04 0.11 0.20 -0.04 1.90 2.21 2db2A9 ARG 127 HB3 0.04 -0.02 0.03 -0.04 1.80 1.81 2db2A9 ARG 127 HG2 0.03 -0.13 0.10 -0.04 1.67 1.63 2db2A9 ARG 127 HG3 0.04 0.17 0.16 -0.04 1.67 2.00 2db2A9 ARG 127 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 2db2A9 ARG 127 HD3 0.03 0.03 0.05 -0.04 3.22 3.28 2db2A9 GLN 128 H 0.04 0.49 -0.28 -0.55 8.47 8.17 2db2A9 GLN 128 HA 0.03 -0.07 0.42 -0.75 4.36 3.98 2db2A9 GLN 128 HB2 0.05 0.24 0.24 -0.04 2.15 2.64 2db2A9 GLN 128 HB3 0.05 -0.05 0.17 -0.04 2.02 2.15 2db2A9 GLN 128 HG2 0.04 -0.03 0.16 -0.04 2.40 2.53 2db2A9 GLN 128 HG3 0.07 0.28 0.20 -0.04 2.39 2.90 2db2A9 GLN 128 HE21 0.04 0.06 0.08 -0.04 6.97 7.12 2db2A9 GLN 128 HE22 0.01 -0.13 0.11 -0.04 7.69 7.64 2db2A9 ALA 129 H -0.00 0.48 -0.06 -0.55 8.40 8.28 2db2A9 ALA 129 HA -0.06 0.07 -0.01 -0.75 4.34 3.59 2db2A9 ALA 129 HB3 -0.16 0.02 0.08 -0.04 1.41 1.31 2db2A9 ALA 130 H -0.04 0.47 -0.24 -0.55 8.40 8.05 2db2A9 ALA 130 HA -0.12 0.05 0.31 -0.75 4.34 3.83 2db2A9 ALA 130 HB3 0.01 0.03 -0.11 -0.04 1.41 1.30 2db2A9 ALA 131 H -0.05 0.59 0.01 -0.55 8.40 8.41 2db2A9 ALA 131 HA -0.27 -0.07 0.39 -0.75 4.34 3.63 2db2A9 ALA 131 HB3 0.04 0.03 0.08 -0.04 1.41 1.53 2db2A9 ALA 132 H -0.07 0.78 -0.23 -0.55 8.40 8.34 2db2A9 ALA 132 HA -0.05 -0.04 0.41 -0.75 4.34 3.91 2db2A9 ALA 132 HB3 -0.05 0.05 0.12 -0.04 1.41 1.49 2db2A9 ALA 133 H -0.14 0.54 -0.33 -0.55 8.40 7.91 2db2A9 ALA 133 HA -0.08 0.09 0.63 -0.75 4.34 4.23 2db2A9 ALA 133 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2db2A9 CYS 134 H -0.34 0.45 -0.03 -0.55 8.50 8.03 2db2A9 CYS 134 HA -0.38 -0.00 0.35 -0.75 4.58 3.80 2db2A9 CYS 134 HB2 -1.47 0.24 0.20 -0.04 2.97 1.90 2db2A9 CYS 134 HB3 -1.54 -0.01 -0.03 -0.04 2.97 1.35 2db2A9 GLN 135 H -0.36 0.42 -0.27 -0.55 8.47 7.72 2db2A9 GLN 135 HA 0.18 0.04 0.36 -0.75 4.36 4.18 2db2A9 GLN 135 HB2 0.07 -0.04 0.07 -0.04 2.15 2.21 2db2A9 GLN 135 HB3 0.11 0.04 0.09 -0.04 2.02 2.21 2db2A9 GLN 135 HG2 -0.11 0.32 0.04 -0.04 2.40 2.60 2db2A9 GLN 135 HG3 -0.15 -0.02 -0.34 -0.04 2.39 1.84 2db2A9 GLN 135 HE21 -0.08 0.12 0.08 -0.04 6.97 7.05 2db2A9 GLN 135 HE22 -0.04 -0.06 0.05 -0.04 7.69 7.59 2db2A9 LEU 136 H -0.22 0.33 -0.52 -0.55 8.37 7.41 2db2A9 LEU 136 HA -0.77 0.04 0.49 -0.75 4.35 3.36 2db2A9 LEU 136 HB2 -0.44 0.24 0.18 -0.04 1.64 1.59 2db2A9 LEU 136 HB3 -2.20 -0.02 0.01 -0.04 1.64 -0.61 2db2A9 LEU 136 HG -0.27 0.07 0.10 -0.04 1.64 1.50 2db2A9 LEU 136 HD13 -0.10 -0.00 0.00 -0.04 0.93 0.79 2db2A9 LEU 136 HD23 -0.39 -0.01 -0.01 -0.04 0.89 0.44 2db2A9 PHE 137 H 0.15 0.47 -0.04 -0.55 8.34 8.37 2db2A9 PHE 137 HA 0.33 0.09 0.42 -0.75 4.62 4.70 2db2A9 PHE 137 HB2 -0.01 0.10 0.12 -0.04 3.15 3.32 2db2A9 PHE 137 HB3 0.16 -0.08 -0.04 -0.04 3.06 3.06 2db2A9 PHE 137 HD2 0.12 0.08 -0.02 -0.04 7.28 7.42 2db2A9 PHE 137 HE2 0.35 -0.03 -0.07 -0.04 7.38 7.58 2db2A9 PHE 137 HZ 0.28 0.27 0.08 -0.04 7.32 7.91 2db2A9 LYS 138 H 0.07 0.49 -0.30 -0.55 8.42 8.13 2db2A9 LYS 138 HA 0.18 -0.21 0.55 -0.75 4.32 4.09 2db2A9 LYS 138 HB2 0.22 0.02 0.06 -0.04 1.87 2.13 2db2A9 LYS 138 HB3 0.13 0.09 0.12 -0.04 1.79 2.09 2db2A9 LYS 138 HG2 0.10 -0.02 -0.23 -0.04 1.46 1.27 2db2A9 LYS 138 HG3 0.13 0.09 0.08 -0.04 1.46 1.72 2db2A9 LYS 138 HD2 0.23 -0.08 -0.01 -0.04 1.69 1.79 2db2A9 LYS 138 HD3 0.12 0.02 -0.01 -0.04 1.68 1.77 2db2A9 LYS 138 HE2 0.06 0.14 0.17 -0.04 2.99 3.32 2db2A9 LYS 138 HE3 -0.00 -0.02 0.08 -0.04 2.99 3.01 2db2A9 GLY 139 H -0.04 0.53 -0.05 -0.55 8.43 8.33 2db2A9 GLY 139 HA2 0.06 -0.01 0.41 -0.51 4.01 3.96 2db2A9 GLY 139 HA3 -0.04 0.05 0.32 -0.51 4.01 3.83 2db2A9 TRP 140 H 0.02 0.42 -0.28 -0.55 7.97 7.58 2db2A9 TRP 140 HA 0.10 0.04 0.36 -0.75 4.62 4.37 2db2A9 TRP 140 HB2 0.01 -0.02 0.11 -0.04 3.23 3.28 2db2A9 TRP 140 HB3 0.27 -0.01 -0.06 -0.04 3.23 3.38 2db2A9 TRP 140 HD1 0.09 -0.00 -0.03 -0.04 7.22 7.24 2db2A9 TRP 140 HE1 0.04 -0.03 -0.02 -0.04 10.20 10.15 2db2A9 TRP 140 HE3 -0.76 -0.05 -0.16 -0.04 7.59 6.57 2db2A9 TRP 140 HZ2 -0.04 -0.01 -0.06 -0.04 7.44 7.29 2db2A9 TRP 140 HZ3 -0.79 0.03 -0.11 -0.04 7.13 6.22 2db2A9 TRP 140 HH2 -0.14 0.01 -0.14 -0.04 7.19 6.88 2db2A9 GLY 141 H 0.30 0.13 -0.55 -0.55 8.43 7.77 2db2A9 GLY 141 HA2 0.26 0.01 0.20 -0.51 4.01 3.97 2db2A9 GLY 141 HA3 0.24 0.20 0.80 -0.51 4.01 4.74 2db2A9 LEU 142 H 0.36 0.44 0.19 -0.55 8.37 8.82 2db2A9 LEU 142 HA 0.55 0.18 0.74 -0.75 4.35 5.05 2db2A9 LEU 142 HB2 0.46 0.08 0.12 -0.04 1.64 2.25 2db2A9 LEU 142 HB3 0.67 -0.06 -0.03 -0.04 1.64 2.18 2db2A9 LEU 142 HG 0.27 0.02 -0.26 -0.04 1.64 1.63 2db2A9 LEU 142 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.59 2db2A9 LEU 142 HD23 0.44 0.00 -0.09 -0.04 0.89 1.21 2db2A9 LEU 143 H 0.25 0.13 0.04 -0.55 8.37 8.25 2db2A9 LEU 143 HA -0.08 0.19 0.60 -0.75 4.35 4.30 2db2A9 LEU 143 HB2 0.14 -0.03 0.06 -0.04 1.64 1.77 2db2A9 LEU 143 HB3 0.07 -0.06 -0.13 -0.04 1.64 1.47 2db2A9 LEU 143 HG 0.29 -0.04 -0.34 -0.04 1.64 1.51 2db2A9 LEU 143 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.88 2db2A9 LEU 143 HD23 0.10 0.01 -0.18 -0.04 0.89 0.78 2db2A9 GLY 144 H 0.13 0.10 0.13 -0.55 8.43 8.25 2db2A9 GLY 144 HA2 0.16 0.11 0.24 -0.51 4.01 4.02 2db2A9 GLY 144 HA3 0.09 0.23 0.86 -0.51 4.01 4.68 2db2A9 PRO 145 HA 0.04 0.16 0.47 -0.51 4.44 4.61 2db2A9 PRO 145 HB2 0.03 0.05 -0.01 -0.04 2.28 2.31 2db2A9 PRO 145 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 2db2A9 PRO 145 HG2 0.05 -0.05 0.12 -0.04 2.03 2.11 2db2A9 PRO 145 HG3 0.06 0.09 0.08 -0.04 2.03 2.21 2db2A9 PRO 145 HD2 0.10 0.17 0.22 -0.04 3.68 4.12 2db2A9 PRO 145 HD3 0.10 0.17 0.16 -0.04 3.65 4.04 2db2A9 ARG 146 H 0.03 0.15 -0.08 -0.55 8.46 8.01 2db2A9 ARG 146 HA 0.01 0.25 0.73 -0.75 4.34 4.57 2db2A9 ARG 146 HB2 0.02 -0.01 0.04 -0.04 1.90 1.91 2db2A9 ARG 146 HB3 0.01 0.03 0.12 -0.04 1.80 1.92 2db2A9 ARG 146 HG2 0.02 -0.06 -0.12 -0.04 1.67 1.47 2db2A9 ARG 146 HG3 0.01 -0.00 -0.01 -0.04 1.67 1.63 2db2A9 ARG 146 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 2db2A9 ARG 146 HD3 0.00 0.13 -0.10 -0.04 3.22 3.21 2db2A9 ASN 147 H 0.04 0.25 -0.94 -0.55 8.53 7.33 2db2A9 ASN 147 HA 0.03 -0.04 -0.05 -0.75 4.76 3.95 2db2A9 ASN 147 HB2 0.04 0.10 -0.07 -0.04 2.88 2.90 2db2A9 ASN 147 HB3 0.07 -0.07 0.04 -0.04 2.79 2.80 2db2A9 ASN 147 HD21 0.19 -0.07 -0.08 -0.04 7.03 7.03 2db2A9 ASN 147 HD22 0.23 0.04 -0.08 -0.04 7.74 7.88 2db2A9 GLU 148 H -0.06 0.07 -0.48 -0.55 8.60 7.58 2db2A9 GLU 148 HA -0.04 0.10 0.82 -0.75 4.29 4.40 2db2A9 GLU 148 HB2 -0.01 -0.01 -0.05 -0.04 2.09 1.98 2db2A9 GLU 148 HB3 -0.04 -0.06 0.10 -0.04 1.99 1.95 2db2A9 GLU 148 HG2 0.03 -0.10 -0.00 -0.04 2.34 2.23 2db2A9 GLU 148 HG3 -0.05 0.34 -0.19 -0.04 2.34 2.40 2db2A9 LEU 149 H -0.06 0.13 0.07 -0.55 8.37 7.96 2db2A9 LEU 149 HA -0.14 0.10 0.34 -0.75 4.35 3.89 2db2A9 LEU 149 HB2 0.04 -0.05 0.03 -0.04 1.64 1.62 2db2A9 LEU 149 HB3 0.19 0.05 0.08 -0.04 1.64 1.92 2db2A9 LEU 149 HG 0.02 0.02 0.06 -0.04 1.64 1.69 2db2A9 LEU 149 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 2db2A9 LEU 149 HD23 0.10 0.00 -0.05 -0.04 0.89 0.90 2db2A9 PHE 150 H -0.08 0.11 0.16 -0.55 8.34 7.98 2db2A9 PHE 150 HA -0.05 0.21 0.88 -0.75 4.62 4.90 2db2A9 PHE 150 HB2 -0.75 0.03 0.05 -0.04 3.15 2.44 2db2A9 PHE 150 HB3 -0.22 -0.23 0.18 -0.04 3.06 2.74 2db2A9 PHE 150 HD2 -0.11 -0.05 0.00 -0.04 7.28 7.08 2db2A9 PHE 150 HE2 0.05 0.03 -0.26 -0.04 7.38 7.16 2db2A9 PHE 150 HZ 0.05 -0.12 -0.25 -0.04 7.32 6.96 2db2A9 ASP 151 H 0.10 0.10 0.15 -0.55 8.40 8.20 2db2A9 ASP 151 HA 0.11 0.17 0.51 -0.75 4.63 4.67 2db2A9 ASP 151 HB2 0.05 0.11 0.17 -0.04 2.71 3.00 2db2A9 ASP 151 HB3 0.04 -0.24 0.10 -0.04 2.70 2.56 2db2A9 ALA 152 H 0.12 0.17 0.19 -0.55 8.40 8.34 2db2A9 ALA 152 HA 0.31 0.19 0.35 -0.75 4.34 4.43 2db2A9 ALA 152 HB3 0.09 0.07 0.14 -0.04 1.41 1.67 2db2A9 ALA 153 H 0.09 0.00 -0.21 -0.55 8.40 7.73 2db2A9 ALA 153 HA 0.08 0.17 0.50 -0.75 4.34 4.34 2db2A9 ALA 153 HB3 0.04 0.01 0.06 -0.04 1.41 1.49 2db2A9 LYS 154 H 0.03 0.03 -0.10 -0.55 8.42 7.83 2db2A9 LYS 154 HA 0.01 0.06 0.34 -0.75 4.32 3.97 2db2A9 LYS 154 HB2 -0.08 -0.03 0.12 -0.04 1.87 1.84 2db2A9 LYS 154 HB3 -0.10 0.03 0.09 -0.04 1.79 1.78 2db2A9 LYS 154 HG2 -0.13 0.04 -0.19 -0.04 1.46 1.15 2db2A9 LYS 154 HG3 -0.16 0.00 0.05 -0.04 1.46 1.31 2db2A9 LYS 154 HD2 -0.41 -0.10 0.04 -0.04 1.69 1.18 2db2A9 LYS 154 HD3 -0.70 0.07 -0.03 -0.04 1.68 0.98 2db2A9 LYS 154 HE2 -1.36 0.07 -0.01 -0.04 2.99 1.65 2db2A9 LYS 154 HE3 -0.43 0.05 -0.00 -0.04 2.99 2.56 2db2A9 TYR 155 H 0.16 0.30 -0.60 -0.55 8.29 7.59 2db2A9 TYR 155 HA 0.32 0.06 0.39 -0.75 4.56 4.57 2db2A9 TYR 155 HB2 0.12 0.17 0.11 -0.04 3.06 3.42 2db2A9 TYR 155 HB3 0.17 -0.05 -0.01 -0.04 2.98 3.05 2db2A9 TYR 155 HD2 0.34 -0.01 -0.19 -0.04 7.15 7.25 2db2A9 TYR 155 HE2 0.25 0.07 -0.02 -0.04 6.85 7.11 2db2A9 ARG 156 H 0.25 0.44 -0.04 -0.55 8.46 8.56 2db2A9 ARG 156 HA 0.26 -0.02 0.36 -0.75 4.34 4.19 2db2A9 ARG 156 HB2 0.12 0.16 0.24 -0.04 1.90 2.38 2db2A9 ARG 156 HB3 0.11 -0.05 -0.05 -0.04 1.80 1.77 2db2A9 ARG 156 HG2 0.07 -0.01 0.10 -0.04 1.67 1.79 2db2A9 ARG 156 HG3 0.11 -0.16 0.13 -0.04 1.67 1.71 2db2A9 ARG 156 HD2 0.05 0.17 0.19 -0.04 3.22 3.59 2db2A9 ARG 156 HD3 0.14 0.06 0.28 -0.04 3.22 3.66 2db2A9 VAL 157 H 0.14 0.35 -0.40 -0.55 8.24 7.77 2db2A9 VAL 157 HA 0.07 0.04 0.42 -0.75 4.13 3.91 2db2A9 VAL 157 HB 0.05 0.10 0.06 -0.04 2.12 2.29 2db2A9 VAL 157 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 2db2A9 VAL 157 HG23 0.04 0.03 -0.05 -0.04 0.95 0.92 2db2A9 LEU 158 H 0.17 0.52 -0.08 -0.55 8.37 8.44 2db2A9 LEU 158 HA 0.10 0.00 0.38 -0.75 4.35 4.09 2db2A9 LEU 158 HB2 0.35 0.07 0.27 -0.04 1.64 2.28 2db2A9 LEU 158 HB3 0.31 -0.03 -0.06 -0.04 1.64 1.83 2db2A9 LEU 158 HG 0.06 0.12 0.07 -0.04 1.64 1.84 2db2A9 LEU 158 HD13 0.15 -0.03 -0.07 -0.04 0.93 0.94 2db2A9 LEU 158 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.90 2db2A9 ALA 159 H 0.29 0.62 -0.07 -0.55 8.40 8.68 2db2A9 ALA 159 HA -0.35 -0.04 0.33 -0.75 4.34 3.53 2db2A9 ALA 159 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 2db2A9 ASP 160 H 0.11 0.24 -0.49 -0.55 8.40 7.72 2db2A9 ASP 160 HA 0.02 0.36 0.31 -0.75 4.63 4.57 2db2A9 ASP 160 HB2 0.05 0.03 0.08 -0.04 2.71 2.83 2db2A9 ASP 160 HB3 0.01 0.10 0.06 -0.04 2.70 2.82 2db2A9 ARG 161 H -0.02 0.41 -0.24 -0.55 8.46 8.06 2db2A9 ARG 161 HA -0.16 -0.07 0.29 -0.75 4.34 3.64 2db2A9 ARG 161 HB2 -0.35 0.33 0.14 -0.04 1.90 1.98 2db2A9 ARG 161 HB3 -0.51 -0.06 0.01 -0.04 1.80 1.20 2db2A9 ARG 161 HG2 -0.17 -0.04 0.04 -0.04 1.67 1.46 2db2A9 ARG 161 HG3 -0.15 -0.08 0.05 -0.04 1.67 1.45 2db2A9 ARG 161 HD2 -0.05 -0.06 0.05 -0.04 3.22 3.12 2db2A9 ARG 161 HD3 -0.04 0.06 0.06 -0.04 3.22 3.26 2db2A9 PHE 162 H 0.07 0.45 -0.61 -0.55 8.34 7.69 2db2A9 PHE 162 HA -0.27 0.02 0.68 -0.75 4.62 4.30 2db2A9 PHE 162 HB2 -0.46 0.18 0.04 -0.04 3.15 2.87 2db2A9 PHE 162 HB3 -0.50 -0.13 -0.03 -0.04 3.06 2.35 2db2A9 PHE 162 HD2 -0.66 0.08 0.04 -0.04 7.28 6.70 2db2A9 PHE 162 HE2 -0.82 -0.05 -0.19 -0.04 7.38 6.28 2db2A9 PHE 162 HZ -0.19 0.02 -0.16 -0.04 7.32 6.95 2db2A9 GLY 163 H -0.01 0.53 0.12 -0.55 8.43 8.52 2db2A9 GLY 163 HA2 -0.05 -0.03 0.76 -0.51 4.01 4.18 2db2A9 GLY 163 HA3 -0.05 -0.02 0.32 -0.51 4.01 3.75 2db2A9 SER 164 H -0.03 0.02 0.13 -0.55 8.46 8.03 2db2A9 SER 164 HA -0.01 0.07 0.38 -0.75 4.49 4.18 2db2A9 SER 164 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 2db2A9 SER 164 HB3 -0.01 -0.08 0.11 -0.04 3.93 3.91 2db2A9 GLY 165 H 0.00 0.10 0.20 -0.55 8.43 8.19 2db2A9 GLY 165 HA2 0.01 0.02 0.39 -0.51 4.01 3.91 2db2A9 GLY 165 HA3 0.02 0.34 0.46 -0.51 4.01 4.33 2db2A9 PRO 166 HA 0.01 0.04 0.47 -0.51 4.44 4.44 2db2A9 PRO 166 HB2 0.01 0.04 0.14 -0.04 2.28 2.42 2db2A9 PRO 166 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 2db2A9 PRO 166 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2db2A9 PRO 166 HG3 0.01 0.03 0.08 -0.04 2.03 2.10 2db2A9 PRO 166 HD2 0.02 0.19 0.16 -0.04 3.68 4.00 2db2A9 PRO 166 HD3 0.01 0.10 0.14 -0.04 3.65 3.86 2db2A9 SER 167 H 0.01 0.32 0.35 -0.55 8.46 8.59 2db2A9 SER 167 HA 0.02 0.02 0.32 -0.75 4.49 4.09 2db2A9 SER 167 HB2 0.01 0.07 -0.24 -0.04 3.95 3.75 2db2A9 SER 167 HB3 0.02 -0.02 0.23 -0.04 3.93 4.12 2db2A9 SER 168 H 0.03 0.22 -0.54 -0.55 8.46 7.63 2db2A9 SER 168 HA 0.06 0.03 0.38 -0.75 4.49 4.20 2db2A9 SER 168 HB2 0.03 -0.09 0.06 -0.04 3.95 3.91 2db2A9 SER 168 HB3 0.02 0.23 -0.25 -0.04 3.93 3.89 2db2A9 GLY 169 H 0.11 0.12 0.04 -0.55 8.43 8.15 2db2A9 GLY 169 HA2 0.13 0.35 0.65 -0.51 4.01 4.62 2db2A9 GLY 169 HA3 0.27 0.07 0.20 -0.51 4.01 4.04