============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 6 0.900 -13.624 1.814 3.257 -99.200 -91.000 HIS 8 0.900 -4.531 7.204 -2.258 -99.200 -91.000 HIS 22 0.900 5.447 -1.060 -10.945 -99.200 -91.000 TYR 38 0.840 0.687 -3.880 15.456 -99.200 -91.000 PHE 39 1.000 -0.686 -3.417 11.624 -99.200 -91.000 PHE 74 1.000 5.861 10.821 -1.191 -99.200 -91.000 PHE 75 1.000 9.358 6.602 3.018 -99.200 -91.000 TYR 77 0.840 3.675 4.194 -6.055 -99.200 -91.000 TYR 86 0.840 1.210 9.847 -4.994 -99.200 -91.000 TRP 92 1.040 -2.207 2.497 -11.580 -99.200 -91.000 TRP6 92 1.020 -0.116 2.649 -10.495 -99.200 -91.000 PHE 98 1.000 -18.811 5.096 -5.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1wA8 GLY 12 HA2 -0.01 -0.11 0.16 -0.51 4.01 3.55 2b1wA8 GLY 12 HA3 -0.00 -0.00 0.11 -0.51 4.01 3.60 2b1wA8 ALA 13 H -0.02 0.01 -0.06 -0.55 8.40 7.79 2b1wA8 ALA 13 HA -0.01 0.21 0.67 -0.75 4.34 4.45 2b1wA8 ALA 13 HB3 -0.00 -0.02 -0.07 -0.04 1.41 1.27 2b1wA8 MET 14 H -0.03 0.05 0.07 -0.55 8.47 8.03 2b1wA8 MET 14 HA -0.04 -0.08 0.41 -0.75 4.52 4.05 2b1wA8 MET 14 HB2 -0.07 0.36 0.36 -0.04 2.15 2.75 2b1wA8 MET 14 HB3 -0.15 -0.09 -0.05 -0.04 2.03 1.69 2b1wA8 MET 14 HG2 -0.13 -0.05 -0.15 -0.04 2.63 2.26 2b1wA8 MET 14 HG3 -0.30 0.09 -0.02 -0.04 2.56 2.29 2b1wA8 MET 14 HE3 -0.14 0.02 0.01 -0.04 2.10 1.94 2b1wA8 GLU 15 H 0.07 0.09 0.11 -0.55 8.60 8.33 2b1wA8 GLU 15 HA 0.02 0.13 0.35 -0.75 4.29 4.04 2b1wA8 GLU 15 HB2 0.03 0.06 0.10 -0.04 2.09 2.23 2b1wA8 GLU 15 HB3 0.04 0.02 0.15 -0.04 1.99 2.16 2b1wA8 GLU 15 HG2 0.08 -0.02 -0.06 -0.04 2.34 2.30 2b1wA8 GLU 15 HG3 0.05 0.11 0.08 -0.04 2.34 2.54 2b1wA8 SER 16 H 0.14 -0.16 -0.22 -0.55 8.46 7.67 2b1wA8 SER 16 HA 0.03 0.20 0.18 -0.75 4.49 4.15 2b1wA8 SER 16 HB2 0.07 -0.14 -0.15 -0.04 3.95 3.70 2b1wA8 SER 16 HB3 0.08 -0.05 -0.07 -0.04 3.93 3.85 2b1wA8 HIS 17 H 0.25 -0.08 0.11 -0.55 8.41 8.14 2b1wA8 HIS 17 HA 0.04 -0.05 0.34 -0.75 4.63 4.20 2b1wA8 HIS 17 HB2 0.06 0.19 -0.02 -0.04 3.26 3.44 2b1wA8 HIS 17 HB3 0.05 0.07 0.30 -0.04 3.20 3.58 2b1wA8 HIS 17 HD2 0.03 0.07 0.04 -0.04 6.97 7.07 2b1wA8 HIS 17 HE1 0.02 -0.01 0.06 -0.04 7.75 7.78 2b1wA8 PRO 18 HA 0.09 0.32 0.39 -0.51 4.44 4.73 2b1wA8 PRO 18 HB2 0.35 0.03 0.10 -0.04 2.28 2.72 2b1wA8 PRO 18 HB3 0.13 0.18 -0.06 -0.04 2.02 2.22 2b1wA8 PRO 18 HG2 0.20 -0.05 0.11 -0.04 2.03 2.25 2b1wA8 PRO 18 HG3 0.12 0.15 -0.01 -0.04 2.03 2.25 2b1wA8 PRO 18 HD2 0.07 -0.06 0.07 -0.04 3.68 3.73 2b1wA8 PRO 18 HD3 0.10 -0.01 0.14 -0.04 3.65 3.84 2b1wA8 HIS 19 H 0.33 0.18 0.11 -0.55 8.41 8.49 2b1wA8 HIS 19 HA 0.07 0.14 0.23 -0.75 4.63 4.31 2b1wA8 HIS 19 HB2 0.04 -0.04 0.03 -0.04 3.26 3.25 2b1wA8 HIS 19 HB3 0.08 0.05 -0.00 -0.04 3.20 3.28 2b1wA8 HIS 19 HD2 0.03 -0.08 0.06 -0.04 6.97 6.94 2b1wA8 HIS 19 HE1 -0.02 0.04 -0.03 -0.04 7.75 7.69 2b1wA8 ILE 20 H 0.09 0.07 -0.13 -0.55 8.25 7.74 2b1wA8 ILE 20 HA 0.02 0.04 0.28 -0.75 4.18 3.77 2b1wA8 ILE 20 HB -0.07 0.11 -0.17 -0.04 1.89 1.71 2b1wA8 ILE 20 HG12 -0.01 -0.15 -0.08 -0.04 1.49 1.21 2b1wA8 ILE 20 HG13 -0.10 0.08 -0.17 -0.04 1.21 0.99 2b1wA8 ILE 20 HG23 -0.05 -0.01 -0.15 -0.04 0.93 0.67 2b1wA8 ILE 20 HD13 -0.18 0.02 0.01 -0.04 0.88 0.69 2b1wA8 GLN 21 H 0.02 0.08 -0.56 -0.55 8.47 7.47 2b1wA8 GLN 21 HA 0.00 0.06 0.36 -0.75 4.36 4.02 2b1wA8 GLN 21 HB2 0.06 0.18 -0.03 -0.04 2.15 2.31 2b1wA8 GLN 21 HB3 0.04 0.06 -0.04 -0.04 2.02 2.05 2b1wA8 GLN 21 HG2 0.00 -0.29 -0.29 -0.04 2.40 1.78 2b1wA8 GLN 21 HG3 0.11 0.30 0.04 -0.04 2.39 2.81 2b1wA8 GLN 21 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.92 2b1wA8 GLN 21 HE22 0.13 0.13 0.02 -0.04 7.69 7.93 2b1wA8 LEU 22 H 0.05 0.31 -0.22 -0.55 8.37 7.97 2b1wA8 LEU 22 HA 0.04 0.07 0.20 -0.75 4.35 3.91 2b1wA8 LEU 22 HB2 0.07 -0.02 0.00 -0.04 1.64 1.66 2b1wA8 LEU 22 HB3 0.04 0.17 0.15 -0.04 1.64 1.96 2b1wA8 LEU 22 HG 0.12 0.06 -0.10 -0.04 1.64 1.69 2b1wA8 LEU 22 HD13 0.26 -0.03 -0.30 -0.04 0.93 0.82 2b1wA8 LEU 22 HD23 0.03 -0.06 0.02 -0.04 0.89 0.84 2b1wA8 LEU 23 H 0.07 0.57 -0.17 -0.55 8.37 8.29 2b1wA8 LEU 23 HA 0.07 0.03 0.01 -0.75 4.35 3.70 2b1wA8 LEU 23 HB2 0.05 0.07 0.01 -0.04 1.64 1.72 2b1wA8 LEU 23 HB3 0.05 -0.06 -0.07 -0.04 1.64 1.52 2b1wA8 LEU 23 HG 0.14 0.24 0.06 -0.04 1.64 2.03 2b1wA8 LEU 23 HD13 0.08 -0.02 -0.07 -0.04 0.93 0.88 2b1wA8 LEU 23 HD23 0.24 -0.01 -0.06 -0.04 0.89 1.02 2b1wA8 LYS 24 H 0.01 0.33 -0.32 -0.55 8.42 7.89 2b1wA8 LYS 24 HA -0.01 0.00 0.47 -0.75 4.32 4.02 2b1wA8 LYS 24 HB2 -0.01 -0.04 0.07 -0.04 1.87 1.85 2b1wA8 LYS 24 HB3 -0.01 -0.05 0.13 -0.04 1.79 1.82 2b1wA8 LYS 24 HG2 -0.00 0.12 0.09 -0.04 1.46 1.62 2b1wA8 LYS 24 HG3 -0.00 0.05 0.02 -0.04 1.46 1.49 2b1wA8 LYS 24 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.57 2b1wA8 LYS 24 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 2b1wA8 LYS 24 HE2 -0.01 -0.08 -0.25 -0.04 2.99 2.61 2b1wA8 LYS 24 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2b1wA8 SER 25 H -0.01 0.49 -0.20 -0.55 8.46 8.19 2b1wA8 SER 25 HA -0.03 0.04 0.43 -0.75 4.49 4.19 2b1wA8 SER 25 HB2 -0.02 0.13 0.07 -0.04 3.95 4.10 2b1wA8 SER 25 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.94 2b1wA8 ASN 26 H -0.06 0.32 -0.60 -0.55 8.53 7.64 2b1wA8 ASN 26 HA -0.14 0.15 0.73 -0.75 4.76 4.74 2b1wA8 ASN 26 HB2 -0.41 -0.12 0.17 -0.04 2.88 2.48 2b1wA8 ASN 26 HB3 -0.33 0.09 -0.02 -0.04 2.79 2.49 2b1wA8 ASN 26 HD21 -0.17 -0.12 -0.05 -0.04 7.03 6.64 2b1wA8 ASN 26 HD22 0.01 -0.08 -0.13 -0.04 7.74 7.50 2b1wA8 ARG 27 H -0.05 0.49 -0.24 -0.55 8.46 8.11 2b1wA8 ARG 27 HA -0.02 0.09 0.45 -0.75 4.34 4.10 2b1wA8 ARG 27 HB2 -0.01 -0.13 0.01 -0.04 1.90 1.73 2b1wA8 ARG 27 HB3 -0.02 0.07 0.19 -0.04 1.80 2.00 2b1wA8 ARG 27 HG2 -0.03 0.09 0.16 -0.04 1.67 1.84 2b1wA8 ARG 27 HG3 -0.03 -0.06 -0.03 -0.04 1.67 1.51 2b1wA8 ARG 27 HD2 -0.01 -0.19 -0.22 -0.04 3.22 2.75 2b1wA8 ARG 27 HD3 -0.02 0.14 0.07 -0.04 3.22 3.37 2b1wA8 GLU 28 H -0.05 0.23 -0.08 -0.55 8.60 8.15 2b1wA8 GLU 28 HA -0.04 0.06 0.38 -0.75 4.29 3.93 2b1wA8 GLU 28 HB2 -0.05 0.05 0.03 -0.04 2.09 2.08 2b1wA8 GLU 28 HB3 -0.04 0.03 0.07 -0.04 1.99 2.01 2b1wA8 GLU 28 HG2 -0.08 0.05 -0.20 -0.04 2.34 2.07 2b1wA8 GLU 28 HG3 -0.05 0.07 -0.02 -0.04 2.34 2.29 2b1wA8 LEU 29 H -0.11 0.07 -0.52 -0.55 8.37 7.26 2b1wA8 LEU 29 HA -0.21 0.11 0.52 -0.75 4.35 4.02 2b1wA8 LEU 29 HB2 -0.19 -0.00 0.05 -0.04 1.64 1.45 2b1wA8 LEU 29 HB3 -0.23 0.17 0.10 -0.04 1.64 1.64 2b1wA8 LEU 29 HG -0.22 -0.01 -0.21 -0.04 1.64 1.15 2b1wA8 LEU 29 HD13 -0.22 0.00 0.01 -0.04 0.93 0.68 2b1wA8 LEU 29 HD23 -0.32 0.01 -0.03 -0.04 0.89 0.51 2b1wA8 LEU 30 H -0.05 0.55 -0.07 -0.55 8.37 8.26 2b1wA8 LEU 30 HA 0.40 0.04 0.38 -0.75 4.35 4.41 2b1wA8 LEU 30 HB2 0.05 0.16 0.19 -0.04 1.64 2.01 2b1wA8 LEU 30 HB3 0.14 -0.13 -0.01 -0.04 1.64 1.60 2b1wA8 LEU 30 HG 0.44 -0.07 0.01 -0.04 1.64 1.98 2b1wA8 LEU 30 HD13 -0.10 0.07 -0.03 -0.04 0.93 0.82 2b1wA8 LEU 30 HD23 0.21 0.00 -0.04 -0.04 0.89 1.02 2b1wA8 VAL 31 H -0.01 0.67 -0.17 -0.55 8.24 8.18 2b1wA8 VAL 31 HA 0.04 -0.11 0.16 -0.75 4.13 3.46 2b1wA8 VAL 31 HB -0.00 0.00 0.04 -0.04 2.12 2.13 2b1wA8 VAL 31 HG13 -0.03 0.02 0.02 -0.04 0.97 0.94 2b1wA8 VAL 31 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2b1wA8 THR 32 H -0.05 0.31 -0.32 -0.55 8.28 7.67 2b1wA8 THR 32 HA -0.01 0.07 0.39 -0.75 4.39 4.09 2b1wA8 THR 32 HB -0.05 -0.04 0.05 -0.04 4.32 4.24 2b1wA8 THR 32 HG23 -0.18 0.04 0.01 -0.04 1.22 1.05 2b1wA8 HIS 33 H -0.01 0.17 -0.50 -0.55 8.41 7.52 2b1wA8 HIS 33 HA 0.03 0.02 0.28 -0.75 4.63 4.20 2b1wA8 HIS 33 HB2 0.07 0.17 0.21 -0.04 3.26 3.68 2b1wA8 HIS 33 HB3 0.09 -0.07 -0.04 -0.04 3.20 3.13 2b1wA8 HIS 33 HD2 0.04 0.03 0.02 -0.04 6.97 7.01 2b1wA8 HIS 33 HE1 -0.05 -0.03 -0.12 -0.04 7.75 7.51 2b1wA8 ILE 34 H 0.16 0.11 -0.17 -0.55 8.25 7.80 2b1wA8 ILE 34 HA 0.07 0.32 0.93 -0.75 4.18 4.75 2b1wA8 ILE 34 HB 0.08 0.12 -0.07 -0.04 1.89 1.98 2b1wA8 ILE 34 HG12 0.04 -0.06 -0.02 -0.04 1.49 1.40 2b1wA8 ILE 34 HG13 0.04 -0.08 -0.23 -0.04 1.21 0.91 2b1wA8 ILE 34 HG23 0.11 -0.14 0.16 -0.04 0.93 1.02 2b1wA8 ILE 34 HD13 0.03 0.06 -0.01 -0.04 0.88 0.91 2b1wA8 ARG 35 H 0.08 -0.26 0.24 -0.55 8.46 7.97 2b1wA8 ARG 35 HA 0.03 0.32 0.65 -0.75 4.34 4.58 2b1wA8 ARG 35 HB2 0.04 -0.14 -0.04 -0.04 1.90 1.71 2b1wA8 ARG 35 HB3 0.03 -0.10 0.08 -0.04 1.80 1.77 2b1wA8 ARG 35 HG2 0.02 0.07 0.15 -0.04 1.67 1.88 2b1wA8 ARG 35 HG3 0.03 0.21 -0.34 -0.04 1.67 1.53 2b1wA8 ARG 35 HD2 0.03 -0.07 -0.06 -0.04 3.22 3.08 2b1wA8 ARG 35 HD3 0.02 -0.06 0.00 -0.04 3.22 3.14 2b1wA8 ASN 36 H 0.07 -0.09 0.23 -0.55 8.53 8.20 2b1wA8 ASN 36 HA 0.06 0.06 0.35 -0.75 4.76 4.47 2b1wA8 ASN 36 HB2 0.04 0.03 -0.16 -0.04 2.88 2.74 2b1wA8 ASN 36 HB3 0.03 0.31 0.25 -0.04 2.79 3.33 2b1wA8 ASN 36 HD21 0.01 0.06 -0.09 -0.04 7.03 6.97 2b1wA8 ASN 36 HD22 0.01 -0.02 -0.07 -0.04 7.74 7.62 2b1wA8 THR 37 H 0.03 0.32 -1.04 -0.55 8.28 7.04 2b1wA8 THR 37 HA 0.02 0.07 0.34 -0.75 4.39 4.08 2b1wA8 THR 37 HB 0.03 -0.02 -0.00 -0.04 4.32 4.28 2b1wA8 THR 37 HG23 0.02 0.05 0.03 -0.04 1.22 1.28 2b1wA8 GLN 38 H 0.05 0.05 -0.40 -0.55 8.47 7.63 2b1wA8 GLN 38 HA 0.10 0.10 0.35 -0.75 4.36 4.15 2b1wA8 GLN 38 HB2 0.07 -0.07 0.00 -0.04 2.15 2.11 2b1wA8 GLN 38 HB3 0.15 0.06 -0.24 -0.04 2.02 1.94 2b1wA8 GLN 38 HG2 0.04 0.12 -0.01 -0.04 2.40 2.51 2b1wA8 GLN 38 HG3 0.07 0.05 -0.04 -0.04 2.39 2.43 2b1wA8 GLN 38 HE21 0.04 0.08 -0.06 -0.04 6.97 6.99 2b1wA8 GLN 38 HE22 0.04 0.05 -0.07 -0.04 7.69 7.67 2b1wA8 CYS 39 H 0.04 0.29 -0.36 -0.55 8.50 7.92 2b1wA8 CYS 39 HA 0.01 0.15 0.49 -0.75 4.58 4.48 2b1wA8 CYS 39 HB2 -0.00 0.03 0.08 -0.04 2.97 3.04 2b1wA8 CYS 39 HB3 -0.02 -0.07 0.00 -0.04 2.97 2.84 2b1wA8 LEU 40 H 0.01 0.23 -0.17 -0.55 8.37 7.90 2b1wA8 LEU 40 HA -0.02 0.10 0.33 -0.75 4.35 4.01 2b1wA8 LEU 40 HB2 0.01 0.01 -0.06 -0.04 1.64 1.55 2b1wA8 LEU 40 HB3 0.00 0.03 0.00 -0.04 1.64 1.64 2b1wA8 LEU 40 HG 0.02 0.04 0.16 -0.04 1.64 1.81 2b1wA8 LEU 40 HD13 0.02 -0.05 -0.01 -0.04 0.93 0.85 2b1wA8 LEU 40 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2b1wA8 VAL 41 H 0.01 0.45 -0.18 -0.55 8.24 7.97 2b1wA8 VAL 41 HA -0.01 -0.01 0.44 -0.75 4.13 3.80 2b1wA8 VAL 41 HB 0.01 0.02 -0.03 -0.04 2.12 2.08 2b1wA8 VAL 41 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 2b1wA8 VAL 41 HG23 0.05 0.08 0.10 -0.04 0.95 1.15 2b1wA8 ASP 42 H -0.11 0.44 -0.13 -0.55 8.40 8.05 2b1wA8 ASP 42 HA -0.26 0.06 0.51 -0.75 4.63 4.19 2b1wA8 ASP 42 HB2 -0.82 0.07 0.08 -0.04 2.71 2.00 2b1wA8 ASP 42 HB3 -0.42 0.03 -0.14 -0.04 2.70 2.14 2b1wA8 ASN 43 H -0.09 0.33 -0.44 -0.55 8.53 7.78 2b1wA8 ASN 43 HA -0.09 -0.01 0.54 -0.75 4.76 4.45 2b1wA8 ASN 43 HB2 -0.08 -0.02 0.10 -0.04 2.88 2.84 2b1wA8 ASN 43 HB3 -0.05 0.12 0.20 -0.04 2.79 3.02 2b1wA8 ASN 43 HD21 -0.27 0.11 -0.14 -0.04 7.03 6.69 2b1wA8 ASN 43 HD22 -0.13 -0.21 -0.04 -0.04 7.74 7.32 2b1wA8 LEU 44 H -0.04 0.37 -0.37 -0.55 8.37 7.79 2b1wA8 LEU 44 HA 0.01 -0.14 0.22 -0.75 4.35 3.69 2b1wA8 LEU 44 HB2 0.01 0.02 -0.18 -0.04 1.64 1.44 2b1wA8 LEU 44 HB3 -0.01 0.23 0.25 -0.04 1.64 2.07 2b1wA8 LEU 44 HG 0.01 -0.11 -0.06 -0.04 1.64 1.44 2b1wA8 LEU 44 HD13 0.00 0.04 -0.29 -0.04 0.93 0.64 2b1wA8 LEU 44 HD23 0.01 -0.06 -0.20 -0.04 0.89 0.60 2b1wA8 LEU 45 H -0.05 0.53 -0.03 -0.55 8.37 8.26 2b1wA8 LEU 45 HA -0.01 0.07 0.38 -0.75 4.35 4.03 2b1wA8 LEU 45 HB2 -0.02 0.01 0.09 -0.04 1.64 1.68 2b1wA8 LEU 45 HB3 -0.04 0.01 0.10 -0.04 1.64 1.67 2b1wA8 LEU 45 HG -0.05 -0.03 -0.01 -0.04 1.64 1.51 2b1wA8 LEU 45 HD13 -0.14 -0.02 0.04 -0.04 0.93 0.77 2b1wA8 LEU 45 HD23 -0.03 0.01 -0.24 -0.04 0.89 0.59 2b1wA8 LYS 46 H -0.05 0.23 -0.54 -0.55 8.42 7.50 2b1wA8 LYS 46 HA -0.02 0.10 0.57 -0.75 4.32 4.21 2b1wA8 LYS 46 HB2 -0.06 0.15 0.14 -0.04 1.87 2.06 2b1wA8 LYS 46 HB3 -0.04 -0.09 -0.03 -0.04 1.79 1.59 2b1wA8 LYS 46 HG2 -0.06 -0.15 -0.04 -0.04 1.46 1.16 2b1wA8 LYS 46 HG3 -0.04 0.02 0.05 -0.04 1.46 1.45 2b1wA8 LYS 46 HD2 -0.08 -0.04 -0.10 -0.04 1.69 1.44 2b1wA8 LYS 46 HD3 -0.13 0.29 0.03 -0.04 1.68 1.83 2b1wA8 LYS 46 HE2 -0.09 -0.05 -0.02 -0.04 2.99 2.79 2b1wA8 LYS 46 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.89 2b1wA8 ASN 47 H 0.01 0.32 -0.15 -0.55 8.53 8.16 2b1wA8 ASN 47 HA 0.07 0.18 0.61 -0.75 4.76 4.87 2b1wA8 ASN 47 HB2 0.14 -0.02 0.11 -0.04 2.88 3.06 2b1wA8 ASN 47 HB3 0.32 -0.03 0.09 -0.04 2.79 3.13 2b1wA8 ASN 47 HD21 -0.24 0.00 0.03 -0.04 7.03 6.78 2b1wA8 ASN 47 HD22 -0.21 -0.12 0.05 -0.04 7.74 7.42 2b1wA8 ASP 48 H 0.03 0.63 0.04 -0.55 8.40 8.55 2b1wA8 ASP 48 HA 0.04 0.04 0.29 -0.75 4.63 4.25 2b1wA8 ASP 48 HB2 0.11 0.16 -0.36 -0.04 2.71 2.58 2b1wA8 ASP 48 HB3 0.08 -0.05 0.21 -0.04 2.70 2.91 2b1wA8 TYR 49 H -0.08 -0.11 -0.18 -0.55 8.29 7.36 2b1wA8 TYR 49 HA -0.08 0.01 0.16 -0.75 4.56 3.90 2b1wA8 TYR 49 HB2 -0.18 -0.09 0.17 -0.04 3.06 2.92 2b1wA8 TYR 49 HB3 -0.14 0.38 0.44 -0.04 2.98 3.62 2b1wA8 TYR 49 HD2 -0.29 0.05 -0.26 -0.04 7.15 6.60 2b1wA8 TYR 49 HE2 -0.33 0.03 -0.04 -0.04 6.85 6.46 2b1wA8 PHE 50 H -0.40 0.07 -0.02 -0.55 8.34 7.44 2b1wA8 PHE 50 HA -0.18 0.12 0.48 -0.75 4.62 4.29 2b1wA8 PHE 50 HB2 -0.25 0.01 0.05 -0.04 3.15 2.92 2b1wA8 PHE 50 HB3 -0.16 -0.00 0.16 -0.04 3.06 3.01 2b1wA8 PHE 50 HD2 -0.30 -0.02 -0.02 -0.04 7.28 6.90 2b1wA8 PHE 50 HE2 -0.15 0.05 -0.05 -0.04 7.38 7.20 2b1wA8 PHE 50 HZ -0.00 0.04 -0.02 -0.04 7.32 7.29 2b1wA8 SER 51 H -0.00 0.51 -0.69 -0.55 8.46 7.73 2b1wA8 SER 51 HA 0.02 0.26 0.61 -0.75 4.49 4.62 2b1wA8 SER 51 HB2 0.02 -0.03 0.15 -0.04 3.95 4.04 2b1wA8 SER 51 HB3 0.01 0.09 -0.01 -0.04 3.93 3.97 2b1wA8 ALA 52 H 0.02 0.21 0.08 -0.55 8.40 8.16 2b1wA8 ALA 52 HA 0.02 0.10 0.44 -0.75 4.34 4.14 2b1wA8 ALA 52 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 2b1wA8 GLU 53 H 0.02 0.01 -0.40 -0.55 8.60 7.69 2b1wA8 GLU 53 HA 0.02 0.13 0.39 -0.75 4.29 4.07 2b1wA8 GLU 53 HB2 0.02 -0.03 0.07 -0.04 2.09 2.11 2b1wA8 GLU 53 HB3 0.02 0.04 0.07 -0.04 1.99 2.08 2b1wA8 GLU 53 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2b1wA8 GLU 53 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 2b1wA8 ASP 54 H 0.03 0.11 -0.08 -0.55 8.40 7.92 2b1wA8 ASP 54 HA 0.04 0.08 0.45 -0.75 4.63 4.45 2b1wA8 ASP 54 HB2 0.01 0.06 0.06 -0.04 2.71 2.80 2b1wA8 ASP 54 HB3 0.01 -0.00 0.31 -0.04 2.70 2.98 2b1wA8 ALA 55 H 0.05 0.62 -0.21 -0.55 8.40 8.31 2b1wA8 ALA 55 HA 0.05 0.04 0.32 -0.75 4.34 4.00 2b1wA8 ALA 55 HB3 0.03 0.00 -0.00 -0.04 1.41 1.40 2b1wA8 GLU 56 H 0.03 0.54 -0.36 -0.55 8.60 8.27 2b1wA8 GLU 56 HA 0.02 -0.02 0.29 -0.75 4.29 3.83 2b1wA8 GLU 56 HB2 0.02 0.04 0.10 -0.04 2.09 2.20 2b1wA8 GLU 56 HB3 0.02 0.08 0.10 -0.04 1.99 2.15 2b1wA8 GLU 56 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 2b1wA8 GLU 56 HG3 0.01 0.02 -0.09 -0.04 2.34 2.25 2b1wA8 ILE 57 H 0.03 0.35 -0.30 -0.55 8.25 7.78 2b1wA8 ILE 57 HA 0.02 0.07 0.53 -0.75 4.18 4.05 2b1wA8 ILE 57 HB 0.03 0.05 0.15 -0.04 1.89 2.08 2b1wA8 ILE 57 HG12 0.02 0.38 0.14 -0.04 1.49 1.99 2b1wA8 ILE 57 HG13 0.01 -0.06 0.01 -0.04 1.21 1.14 2b1wA8 ILE 57 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 2b1wA8 ILE 57 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 2b1wA8 VAL 58 H 0.04 0.54 -0.04 -0.55 8.24 8.23 2b1wA8 VAL 58 HA 0.03 0.07 0.42 -0.75 4.13 3.90 2b1wA8 VAL 58 HB 0.05 0.04 0.07 -0.04 2.12 2.24 2b1wA8 VAL 58 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 2b1wA8 VAL 58 HG23 0.08 0.03 0.02 -0.04 0.95 1.04 2b1wA8 CYS 59 H 0.03 0.53 -0.27 -0.55 8.50 8.23 2b1wA8 CYS 59 HA 0.02 0.04 0.08 -0.75 4.58 3.96 2b1wA8 CYS 59 HB2 0.01 -0.36 -0.29 -0.04 2.97 2.29 2b1wA8 CYS 59 HB3 0.02 0.29 -0.12 -0.04 2.97 3.12 2b1wA8 ALA 60 H 0.02 0.27 -0.78 -0.55 8.40 7.36 2b1wA8 ALA 60 HA 0.01 -0.02 0.36 -0.75 4.34 3.93 2b1wA8 ALA 60 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 2b1wA8 CYS 61 H 0.01 0.41 -0.36 -0.55 8.50 8.01 2b1wA8 CYS 61 HA 0.01 0.18 0.96 -0.75 4.58 4.97 2b1wA8 CYS 61 HB2 0.01 0.04 0.11 -0.04 2.97 3.10 2b1wA8 CYS 61 HB3 0.01 -0.05 0.02 -0.04 2.97 2.91 2b1wA8 PRO 62 HA 0.00 0.13 0.51 -0.51 4.44 4.57 2b1wA8 PRO 62 HB2 0.00 -0.09 -0.09 -0.04 2.28 2.06 2b1wA8 PRO 62 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2b1wA8 PRO 62 HG2 0.01 -0.00 -0.13 -0.04 2.03 1.87 2b1wA8 PRO 62 HG3 0.01 0.03 -0.02 -0.04 2.03 2.01 2b1wA8 PRO 62 HD2 0.01 0.06 -0.05 -0.04 3.68 3.66 2b1wA8 PRO 62 HD3 0.01 0.11 0.20 -0.04 3.65 3.94 2b1wA8 THR 63 H 0.01 0.54 -0.33 -0.55 8.28 7.95 2b1wA8 THR 63 HA 0.01 0.17 0.28 -0.75 4.39 4.10 2b1wA8 THR 63 HB 0.00 -0.21 0.19 -0.04 4.32 4.26 2b1wA8 THR 63 HG23 0.00 0.04 -0.08 -0.04 1.22 1.14 2b1wA8 GLN 64 H 0.00 0.17 0.12 -0.55 8.47 8.22 2b1wA8 GLN 64 HA 0.01 0.06 0.36 -0.75 4.36 4.04 2b1wA8 GLN 64 HB2 0.01 0.04 0.15 -0.04 2.15 2.31 2b1wA8 GLN 64 HB3 0.01 0.00 -0.06 -0.04 2.02 1.93 2b1wA8 GLN 64 HG2 0.01 0.03 -0.01 -0.04 2.40 2.40 2b1wA8 GLN 64 HG3 0.01 -0.07 -0.02 -0.04 2.39 2.28 2b1wA8 GLN 64 HE21 0.02 -0.07 -0.12 -0.04 6.97 6.76 2b1wA8 GLN 64 HE22 0.01 0.06 -0.13 -0.04 7.69 7.59 2b1wA8 PRO 65 HA 0.00 0.04 0.33 -0.51 4.44 4.30 2b1wA8 PRO 65 HB2 -0.01 0.09 -0.03 -0.04 2.28 2.30 2b1wA8 PRO 65 HB3 -0.01 0.03 -0.03 -0.04 2.02 1.97 2b1wA8 PRO 65 HG2 -0.01 0.10 0.01 -0.04 2.03 2.08 2b1wA8 PRO 65 HG3 -0.00 0.05 0.01 -0.04 2.03 2.05 2b1wA8 PRO 65 HD2 -0.00 0.20 0.03 -0.04 3.68 3.86 2b1wA8 PRO 65 HD3 0.00 0.05 0.17 -0.04 3.65 3.83 2b1wA8 ASP 66 H -0.00 0.42 -0.19 -0.55 8.40 8.08 2b1wA8 ASP 66 HA -0.01 0.03 0.64 -0.75 4.63 4.54 2b1wA8 ASP 66 HB2 -0.00 0.55 0.21 -0.04 2.71 3.43 2b1wA8 ASP 66 HB3 -0.00 -0.08 0.05 -0.04 2.70 2.62 2b1wA8 LYS 67 H 0.00 0.37 -0.48 -0.55 8.42 7.75 2b1wA8 LYS 67 HA 0.01 0.02 0.37 -0.75 4.32 3.96 2b1wA8 LYS 67 HB2 0.01 0.19 0.22 -0.04 1.87 2.26 2b1wA8 LYS 67 HB3 0.02 -0.12 -0.09 -0.04 1.79 1.56 2b1wA8 LYS 67 HG2 0.02 0.11 -0.07 -0.04 1.46 1.48 2b1wA8 LYS 67 HG3 0.03 -0.10 0.17 -0.04 1.46 1.53 2b1wA8 LYS 67 HD2 0.03 -0.05 0.06 -0.04 1.69 1.69 2b1wA8 LYS 67 HD3 0.04 -0.02 -0.08 -0.04 1.68 1.58 2b1wA8 LYS 67 HE2 0.12 0.00 -0.12 -0.04 2.99 2.95 2b1wA8 LYS 67 HE3 0.08 0.09 -0.33 -0.04 2.99 2.80 2b1wA8 VAL 68 H -0.01 0.41 -0.30 -0.55 8.24 7.79 2b1wA8 VAL 68 HA -0.04 0.02 0.53 -0.75 4.13 3.89 2b1wA8 VAL 68 HB -0.02 -0.07 -0.04 -0.04 2.12 1.95 2b1wA8 VAL 68 HG13 -0.00 0.02 -0.02 -0.04 0.97 0.94 2b1wA8 VAL 68 HG23 -0.01 0.12 0.00 -0.04 0.95 1.03 2b1wA8 ARG 69 H -0.02 0.33 -0.22 -0.55 8.46 8.00 2b1wA8 ARG 69 HA -0.04 0.02 0.47 -0.75 4.34 4.03 2b1wA8 ARG 69 HB2 -0.02 -0.07 0.16 -0.04 1.90 1.93 2b1wA8 ARG 69 HB3 -0.02 0.26 0.27 -0.04 1.80 2.27 2b1wA8 ARG 69 HG2 -0.02 0.01 0.00 -0.04 1.67 1.62 2b1wA8 ARG 69 HG3 -0.03 0.00 -0.32 -0.04 1.67 1.28 2b1wA8 ARG 69 HD2 -0.04 -0.09 0.06 -0.04 3.22 3.11 2b1wA8 ARG 69 HD3 -0.02 0.07 0.07 -0.04 3.22 3.30 2b1wA8 LYS 70 H -0.04 0.64 -0.17 -0.55 8.42 8.29 2b1wA8 LYS 70 HA -0.06 0.02 0.33 -0.75 4.32 3.85 2b1wA8 LYS 70 HB2 -0.01 0.01 0.05 -0.04 1.87 1.88 2b1wA8 LYS 70 HB3 -0.01 0.14 0.16 -0.04 1.79 2.03 2b1wA8 LYS 70 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.33 2b1wA8 LYS 70 HG3 0.05 -0.00 -0.05 -0.04 1.46 1.42 2b1wA8 LYS 70 HD2 0.05 0.08 -0.11 -0.04 1.69 1.68 2b1wA8 LYS 70 HD3 -0.11 -0.06 -0.60 -0.04 1.68 0.87 2b1wA8 LYS 70 HE2 0.17 0.02 -0.09 -0.04 2.99 3.05 2b1wA8 LYS 70 HE3 0.49 -0.06 -0.13 -0.04 2.99 3.25 2b1wA8 ILE 71 H -0.12 0.52 -0.25 -0.55 8.25 7.84 2b1wA8 ILE 71 HA -0.84 0.04 0.39 -0.75 4.18 3.02 2b1wA8 ILE 71 HB -0.33 -0.08 0.05 -0.04 1.89 1.49 2b1wA8 ILE 71 HG12 -0.09 0.12 0.32 -0.04 1.49 1.79 2b1wA8 ILE 71 HG13 -0.13 -0.06 -0.02 -0.04 1.21 0.96 2b1wA8 ILE 71 HG23 0.04 0.09 0.01 -0.04 0.93 1.03 2b1wA8 ILE 71 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.76 2b1wA8 LEU 72 H -0.15 0.71 -0.12 -0.55 8.37 8.26 2b1wA8 LEU 72 HA -0.16 -0.15 0.37 -0.75 4.35 3.66 2b1wA8 LEU 72 HB2 -0.07 0.20 0.04 -0.04 1.64 1.77 2b1wA8 LEU 72 HB3 -0.07 -0.18 -0.06 -0.04 1.64 1.29 2b1wA8 LEU 72 HG -0.04 -0.05 -0.31 -0.04 1.64 1.20 2b1wA8 LEU 72 HD13 -0.09 -0.04 -0.19 -0.04 0.93 0.57 2b1wA8 LEU 72 HD23 -0.02 0.09 -0.19 -0.04 0.89 0.73 2b1wA8 ASP 73 H -0.15 0.54 -0.37 -0.55 8.40 7.88 2b1wA8 ASP 73 HA -0.12 -0.05 0.34 -0.75 4.63 4.04 2b1wA8 ASP 73 HB2 -0.11 0.21 0.17 -0.04 2.71 2.94 2b1wA8 ASP 73 HB3 -0.08 -0.02 -0.06 -0.04 2.70 2.50 2b1wA8 LEU 74 H -0.26 0.39 -0.20 -0.55 8.37 7.75 2b1wA8 LEU 74 HA -0.06 0.10 0.44 -0.75 4.35 4.07 2b1wA8 LEU 74 HB2 -0.49 0.07 0.14 -0.04 1.64 1.32 2b1wA8 LEU 74 HB3 -0.03 -0.01 0.02 -0.04 1.64 1.57 2b1wA8 LEU 74 HG 0.03 -0.00 0.02 -0.04 1.64 1.64 2b1wA8 LEU 74 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.81 2b1wA8 LEU 74 HD23 0.34 -0.01 -0.00 -0.04 0.89 1.17 2b1wA8 VAL 75 H -0.23 0.29 -0.25 -0.55 8.24 7.50 2b1wA8 VAL 75 HA -0.06 0.16 0.55 -0.75 4.13 4.03 2b1wA8 VAL 75 HB -0.17 0.21 0.16 -0.04 2.12 2.27 2b1wA8 VAL 75 HG13 -0.11 -0.02 0.03 -0.04 0.97 0.82 2b1wA8 VAL 75 HG23 -0.06 -0.11 0.13 -0.04 0.95 0.88 2b1wA8 GLN 76 H -0.10 0.64 -0.13 -0.55 8.47 8.33 2b1wA8 GLN 76 HA -0.06 0.04 0.35 -0.75 4.36 3.93 2b1wA8 GLN 76 HB2 -0.02 0.27 -0.07 -0.04 2.15 2.29 2b1wA8 GLN 76 HB3 -0.01 -0.10 0.11 -0.04 2.02 1.98 2b1wA8 GLN 76 HG2 -0.04 -0.10 0.08 -0.04 2.40 2.30 2b1wA8 GLN 76 HG3 -0.04 0.24 -0.17 -0.04 2.39 2.37 2b1wA8 GLN 76 HE21 0.00 0.09 0.02 -0.04 6.97 7.04 2b1wA8 GLN 76 HE22 0.02 -0.05 0.02 -0.04 7.69 7.64 2b1wA8 SER 77 H -0.05 0.05 -0.96 -0.55 8.46 6.95 2b1wA8 SER 77 HA -0.05 0.15 0.70 -0.75 4.49 4.53 2b1wA8 SER 77 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.96 2b1wA8 SER 77 HB3 -0.04 0.01 0.03 -0.04 3.93 3.89 2b1wA8 LYS 78 H -0.05 0.30 0.10 -0.55 8.42 8.22 2b1wA8 LYS 78 HA -0.06 0.11 0.29 -0.75 4.32 3.90 2b1wA8 LYS 78 HB2 -0.05 -0.03 0.18 -0.04 1.87 1.93 2b1wA8 LYS 78 HB3 -0.05 0.06 0.04 -0.04 1.79 1.79 2b1wA8 LYS 78 HG2 -0.03 0.03 0.13 -0.04 1.46 1.54 2b1wA8 LYS 78 HG3 -0.03 0.12 0.07 -0.04 1.46 1.58 2b1wA8 LYS 78 HD2 -0.04 -0.09 -0.02 -0.04 1.69 1.50 2b1wA8 LYS 78 HD3 -0.03 0.07 0.03 -0.04 1.68 1.71 2b1wA8 LYS 78 HE2 -0.04 0.07 0.02 -0.04 2.99 3.00 2b1wA8 LYS 78 HE3 -0.06 -0.08 0.05 -0.04 2.99 2.87 2b1wA8 GLY 79 H -0.08 0.13 -0.04 -0.55 8.43 7.90 2b1wA8 GLY 79 HA2 -0.08 0.08 0.30 -0.51 4.01 3.81 2b1wA8 GLY 79 HA3 -0.10 0.12 0.25 -0.51 4.01 3.77 2b1wA8 GLU 80 H -0.07 0.02 -0.44 -0.55 8.60 7.56 2b1wA8 GLU 80 HA -0.02 0.03 0.26 -0.75 4.29 3.80 2b1wA8 GLU 80 HB2 -0.04 0.01 -0.08 -0.04 2.09 1.93 2b1wA8 GLU 80 HB3 -0.06 0.22 -0.03 -0.04 1.99 2.08 2b1wA8 GLU 80 HG2 -0.10 0.09 -0.30 -0.04 2.34 1.99 2b1wA8 GLU 80 HG3 0.07 -0.10 -0.13 -0.04 2.34 2.14 2b1wA8 GLU 81 H -0.06 0.64 -0.16 -0.55 8.60 8.47 2b1wA8 GLU 81 HA -0.03 0.03 0.25 -0.75 4.29 3.79 2b1wA8 GLU 81 HB2 -0.08 -0.02 0.03 -0.04 2.09 1.98 2b1wA8 GLU 81 HB3 -0.10 0.03 0.08 -0.04 1.99 1.95 2b1wA8 GLU 81 HG2 -0.07 0.15 0.17 -0.04 2.34 2.55 2b1wA8 GLU 81 HG3 -0.06 -0.00 -0.08 -0.04 2.34 2.15 2b1wA8 VAL 82 H -0.04 0.71 0.01 -0.55 8.24 8.37 2b1wA8 VAL 82 HA 0.09 0.04 0.40 -0.75 4.13 3.91 2b1wA8 VAL 82 HB -0.22 -0.07 -0.01 -0.04 2.12 1.78 2b1wA8 VAL 82 HG13 -0.08 0.05 0.02 -0.04 0.97 0.91 2b1wA8 VAL 82 HG23 -0.11 0.10 -0.25 -0.04 0.95 0.65 2b1wA8 SER 83 H -0.02 0.62 -0.21 -0.55 8.46 8.30 2b1wA8 SER 83 HA -0.01 0.04 0.44 -0.75 4.49 4.21 2b1wA8 SER 83 HB2 -0.02 -0.17 -0.01 -0.04 3.95 3.71 2b1wA8 SER 83 HB3 -0.04 0.07 0.09 -0.04 3.93 4.01 2b1wA8 GLU 84 H 0.02 0.42 -0.16 -0.55 8.60 8.33 2b1wA8 GLU 84 HA -0.39 0.02 0.37 -0.75 4.29 3.54 2b1wA8 GLU 84 HB2 0.09 -0.01 -0.02 -0.04 2.09 2.12 2b1wA8 GLU 84 HB3 0.10 0.00 0.07 -0.04 1.99 2.11 2b1wA8 GLU 84 HG2 0.14 0.33 0.20 -0.04 2.34 2.97 2b1wA8 GLU 84 HG3 0.28 0.02 0.11 -0.04 2.34 2.71 2b1wA8 PHE 85 H 0.16 0.45 -0.20 -0.55 8.34 8.20 2b1wA8 PHE 85 HA -0.13 0.01 0.21 -0.75 4.62 3.95 2b1wA8 PHE 85 HB2 -0.08 0.12 0.14 -0.04 3.15 3.29 2b1wA8 PHE 85 HB3 0.07 0.03 0.13 -0.04 3.06 3.25 2b1wA8 PHE 85 HD2 -0.24 0.00 -0.05 -0.04 7.28 6.94 2b1wA8 PHE 85 HE2 -0.14 0.00 -0.03 -0.04 7.38 7.18 2b1wA8 PHE 85 HZ -0.08 0.01 -0.02 -0.04 7.32 7.19 2b1wA8 PHE 86 H 0.29 0.69 -0.19 -0.55 8.34 8.57 2b1wA8 PHE 86 HA -0.11 0.04 0.29 -0.75 4.62 4.09 2b1wA8 PHE 86 HB2 0.01 0.37 0.14 -0.04 3.15 3.63 2b1wA8 PHE 86 HB3 -0.02 -0.05 -0.10 -0.04 3.06 2.84 2b1wA8 PHE 86 HD2 0.10 -0.02 -0.01 -0.04 7.28 7.31 2b1wA8 PHE 86 HE2 0.07 0.01 -0.02 -0.04 7.38 7.40 2b1wA8 PHE 86 HZ 0.04 0.02 -0.01 -0.04 7.32 7.32 2b1wA8 LEU 87 H 0.02 0.52 -0.17 -0.55 8.37 8.20 2b1wA8 LEU 87 HA 0.04 -0.01 0.42 -0.75 4.35 4.05 2b1wA8 LEU 87 HB2 0.06 -0.23 0.12 -0.04 1.64 1.55 2b1wA8 LEU 87 HB3 0.00 0.10 0.10 -0.04 1.64 1.80 2b1wA8 LEU 87 HG 0.17 0.08 -0.42 -0.04 1.64 1.43 2b1wA8 LEU 87 HD13 0.18 -0.03 0.01 -0.04 0.93 1.04 2b1wA8 LEU 87 HD23 -0.39 0.07 0.07 -0.04 0.89 0.60 2b1wA8 TYR 88 H -0.08 0.46 -0.38 -0.55 8.29 7.74 2b1wA8 TYR 88 HA -0.03 -0.01 0.44 -0.75 4.56 4.22 2b1wA8 TYR 88 HB2 -0.11 0.21 0.05 -0.04 3.06 3.16 2b1wA8 TYR 88 HB3 -0.05 -0.10 -0.15 -0.04 2.98 2.64 2b1wA8 TYR 88 HD2 0.23 -0.07 -0.20 -0.04 7.15 7.06 2b1wA8 TYR 88 HE2 0.30 -0.01 -0.10 -0.04 6.85 7.00 2b1wA8 LEU 89 H -0.20 0.45 -0.22 -0.55 8.37 7.86 2b1wA8 LEU 89 HA -0.27 -0.04 0.47 -0.75 4.35 3.76 2b1wA8 LEU 89 HB2 -0.34 0.14 0.17 -0.04 1.64 1.57 2b1wA8 LEU 89 HB3 -0.32 -0.04 0.02 -0.04 1.64 1.26 2b1wA8 LEU 89 HG -0.64 0.40 0.12 -0.04 1.64 1.48 2b1wA8 LEU 89 HD13 -0.80 -0.03 -0.01 -0.04 0.93 0.05 2b1wA8 LEU 89 HD23 -0.89 -0.04 0.00 -0.04 0.89 -0.08 2b1wA8 LEU 90 H -0.09 0.29 -0.21 -0.55 8.37 7.82 2b1wA8 LEU 90 HA -0.05 0.08 0.55 -0.75 4.35 4.17 2b1wA8 LEU 90 HB2 0.00 0.03 0.15 -0.04 1.64 1.78 2b1wA8 LEU 90 HB3 0.00 0.02 -0.00 -0.04 1.64 1.62 2b1wA8 LEU 90 HG -0.01 -0.07 0.01 -0.04 1.64 1.54 2b1wA8 LEU 90 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 2b1wA8 LEU 90 HD23 -0.09 -0.03 -0.00 -0.04 0.89 0.73 2b1wA8 GLN 91 H 0.04 0.21 -0.20 -0.55 8.47 7.97 2b1wA8 GLN 91 HA 0.03 0.11 0.26 -0.75 4.36 4.01 2b1wA8 GLN 91 HB2 0.14 0.05 0.04 -0.04 2.15 2.34 2b1wA8 GLN 91 HB3 0.12 -0.13 0.12 -0.04 2.02 2.09 2b1wA8 GLN 91 HG2 -0.08 0.05 -0.14 -0.04 2.40 2.19 2b1wA8 GLN 91 HG3 0.10 -0.05 -0.23 -0.04 2.39 2.17 2b1wA8 GLN 91 HE21 0.21 -0.01 -0.04 -0.04 6.97 7.08 2b1wA8 GLN 91 HE22 0.27 -0.05 -0.03 -0.04 7.69 7.83 2b1wA8 GLN 92 H -0.02 0.69 0.02 -0.55 8.47 8.62 2b1wA8 GLN 92 HA -0.05 0.05 0.43 -0.75 4.36 4.03 2b1wA8 GLN 92 HB2 -0.08 -0.31 0.10 -0.04 2.15 1.83 2b1wA8 GLN 92 HB3 -0.05 0.31 0.34 -0.04 2.02 2.59 2b1wA8 GLN 92 HG2 -0.14 -0.09 -0.61 -0.04 2.40 1.52 2b1wA8 GLN 92 HG3 -0.17 -0.25 0.01 -0.04 2.39 1.93 2b1wA8 GLN 92 HE21 -0.39 -0.07 -0.11 -0.04 6.97 6.36 2b1wA8 GLN 92 HE22 -0.03 0.05 -0.04 -0.04 7.69 7.63 2b1wA8 LEU 93 H -0.07 0.31 0.14 -0.55 8.37 8.20 2b1wA8 LEU 93 HA -0.04 0.05 0.38 -0.75 4.35 3.99 2b1wA8 LEU 93 HB2 -0.06 -0.03 0.15 -0.04 1.64 1.66 2b1wA8 LEU 93 HB3 -0.04 0.03 -0.02 -0.04 1.64 1.57 2b1wA8 LEU 93 HG -0.18 0.02 0.02 -0.04 1.64 1.47 2b1wA8 LEU 93 HD13 -0.39 -0.01 -0.15 -0.04 0.93 0.34 2b1wA8 LEU 93 HD23 -0.15 0.02 0.13 -0.04 0.89 0.85 2b1wA8 ALA 94 H -0.04 0.13 -0.07 -0.55 8.40 7.87 2b1wA8 ALA 94 HA -0.02 0.09 0.31 -0.75 4.34 3.97 2b1wA8 ALA 94 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 2b1wA8 ASP 95 H -0.08 0.03 -0.36 -0.55 8.40 7.44 2b1wA8 ASP 95 HA -0.10 0.14 0.43 -0.75 4.63 4.34 2b1wA8 ASP 95 HB2 -0.05 -0.00 0.04 -0.04 2.71 2.66 2b1wA8 ASP 95 HB3 -0.09 0.03 0.07 -0.04 2.70 2.67 2b1wA8 ALA 96 H -0.21 0.62 -0.00 -0.55 8.40 8.26 2b1wA8 ALA 96 HA -0.34 0.08 0.24 -0.75 4.34 3.57 2b1wA8 ALA 96 HB3 -1.02 0.00 0.04 -0.04 1.41 0.40 2b1wA8 TYR 97 H -0.11 0.45 -0.03 -0.55 8.29 8.05 2b1wA8 TYR 97 HA -0.05 0.06 0.30 -0.75 4.56 4.12 2b1wA8 TYR 97 HB2 0.08 -0.01 0.13 -0.04 3.06 3.21 2b1wA8 TYR 97 HB3 0.01 0.06 0.02 -0.04 2.98 3.03 2b1wA8 TYR 97 HD2 0.34 0.01 -0.10 -0.04 7.15 7.36 2b1wA8 TYR 97 HE2 0.21 -0.01 -0.04 -0.04 6.85 6.96 2b1wA8 VAL 98 H -0.10 0.29 -0.18 -0.55 8.24 7.70 2b1wA8 VAL 98 HA -0.16 0.06 0.57 -0.75 4.13 3.85 2b1wA8 VAL 98 HB -0.14 0.20 0.13 -0.04 2.12 2.27 2b1wA8 VAL 98 HG13 -0.10 -0.02 -0.02 -0.04 0.97 0.79 2b1wA8 VAL 98 HG23 -0.03 -0.02 0.09 -0.04 0.95 0.94 2b1wA8 ASP 99 H -0.46 0.30 -0.40 -0.55 8.40 7.28 2b1wA8 ASP 99 HA -0.50 0.06 0.44 -0.75 4.63 3.88 2b1wA8 ASP 99 HB2 -0.51 0.51 0.22 -0.04 2.71 2.88 2b1wA8 ASP 99 HB3 -1.63 -0.03 -0.03 -0.04 2.70 0.96 2b1wA8 LEU 100 H -0.74 0.19 -0.66 -0.55 8.37 6.61 2b1wA8 LEU 100 HA -0.51 -0.01 0.35 -0.75 4.35 3.43 2b1wA8 LEU 100 HB2 -0.29 0.08 0.20 -0.04 1.64 1.59 2b1wA8 LEU 100 HB3 -0.44 0.16 0.10 -0.04 1.64 1.42 2b1wA8 LEU 100 HG 0.09 -0.04 -0.01 -0.04 1.64 1.64 2b1wA8 LEU 100 HD13 -0.28 -0.03 -0.12 -0.04 0.93 0.46 2b1wA8 LEU 100 HD23 0.51 -0.02 0.02 -0.04 0.89 1.35 2b1wA8 ARG 101 H -0.37 0.34 -0.42 -0.55 8.46 7.46 2b1wA8 ARG 101 HA -0.16 -0.01 0.35 -0.75 4.34 3.77 2b1wA8 ARG 101 HB2 -0.18 0.20 0.13 -0.04 1.90 2.01 2b1wA8 ARG 101 HB3 -0.11 -0.02 -0.03 -0.04 1.80 1.60 2b1wA8 ARG 101 HG2 -0.11 -0.00 0.03 -0.04 1.67 1.55 2b1wA8 ARG 101 HG3 -0.12 -0.05 0.02 -0.04 1.67 1.47 2b1wA8 ARG 101 HD2 -0.29 -0.14 -0.04 -0.04 3.22 2.71 2b1wA8 ARG 101 HD3 -0.22 0.14 0.11 -0.04 3.22 3.21 2b1wA8 PRO 102 HA -0.01 0.04 0.52 -0.51 4.44 4.49 2b1wA8 PRO 102 HB2 -0.03 0.09 -0.01 -0.04 2.28 2.29 2b1wA8 PRO 102 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 2b1wA8 PRO 102 HG2 -0.18 0.02 0.09 -0.04 2.03 1.92 2b1wA8 PRO 102 HG3 -0.09 -0.00 0.06 -0.04 2.03 1.95 2b1wA8 PRO 102 HD2 -0.41 0.16 -0.14 -0.04 3.68 3.25 2b1wA8 PRO 102 HD3 -0.19 0.11 0.11 -0.04 3.65 3.64 2b1wA8 TRP 103 H -0.08 0.32 -0.58 -0.55 7.97 7.08 2b1wA8 TRP 103 HA -0.01 0.06 0.35 -0.75 4.62 4.26 2b1wA8 TRP 103 HB2 -0.02 0.13 0.17 -0.04 3.23 3.47 2b1wA8 TRP 103 HB3 0.01 -0.07 -0.07 -0.04 3.23 3.06 2b1wA8 TRP 103 HD1 -0.00 -0.05 -0.18 -0.04 7.22 6.95 2b1wA8 TRP 103 HE1 0.00 -0.04 -0.06 -0.04 10.20 10.06 2b1wA8 TRP 103 HE3 0.10 -0.05 -0.05 -0.04 7.59 7.54 2b1wA8 TRP 103 HZ2 -0.03 -0.01 -0.08 -0.04 7.44 7.28 2b1wA8 TRP 103 HZ3 0.08 -0.09 -0.06 -0.04 7.13 7.02 2b1wA8 TRP 103 HH2 -0.26 -0.09 -0.05 -0.04 7.19 6.76 2b1wA8 LEU 104 H 0.10 0.59 0.05 -0.55 8.37 8.57 2b1wA8 LEU 104 HA 0.08 0.02 0.32 -0.75 4.35 4.01 2b1wA8 LEU 104 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 2b1wA8 LEU 104 HB3 -0.07 0.00 0.06 -0.04 1.64 1.59 2b1wA8 LEU 104 HG -0.23 -0.10 -0.08 -0.04 1.64 1.18 2b1wA8 LEU 104 HD13 -0.08 0.01 0.09 -0.04 0.93 0.91 2b1wA8 LEU 104 HD23 -0.00 0.00 -0.32 -0.04 0.89 0.53 2b1wA8 LEU 105 H 0.05 0.30 -0.45 -0.55 8.37 7.73 2b1wA8 LEU 105 HA 0.06 0.01 0.20 -0.75 4.35 3.86 2b1wA8 LEU 105 HB2 0.02 0.14 0.11 -0.04 1.64 1.87 2b1wA8 LEU 105 HB3 0.05 0.08 0.06 -0.04 1.64 1.78 2b1wA8 LEU 105 HG 0.05 -0.02 0.02 -0.04 1.64 1.66 2b1wA8 LEU 105 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 2b1wA8 LEU 105 HD23 0.05 0.00 -0.24 -0.04 0.89 0.67 2b1wA8 GLU 106 H 0.07 0.29 -0.29 -0.55 8.60 8.13 2b1wA8 GLU 106 HA 0.04 0.07 0.23 -0.75 4.29 3.88 2b1wA8 GLU 106 HB2 0.03 -0.01 0.03 -0.04 2.09 2.10 2b1wA8 GLU 106 HB3 0.05 -0.01 0.07 -0.04 1.99 2.06 2b1wA8 GLU 106 HG2 0.06 -0.04 0.04 -0.04 2.34 2.36 2b1wA8 GLU 106 HG3 0.08 0.22 0.09 -0.04 2.34 2.69 2b1wA8 ILE 107 H 0.06 0.20 -0.30 -0.55 8.25 7.65 2b1wA8 ILE 107 HA 0.02 0.20 0.74 -0.75 4.18 4.38 2b1wA8 ILE 107 HB 0.02 -0.02 -0.03 -0.04 1.89 1.83 2b1wA8 ILE 107 HG12 0.02 -0.01 -0.06 -0.04 1.49 1.39 2b1wA8 ILE 107 HG13 0.03 -0.00 -0.16 -0.04 1.21 1.04 2b1wA8 ILE 107 HG23 0.05 0.02 -0.04 -0.04 0.93 0.91 2b1wA8 ILE 107 HD13 0.01 -0.00 0.05 -0.04 0.88 0.90 2b1wA8 GLY 108 H 0.07 0.57 0.02 -0.55 8.43 8.55 2b1wA8 GLY 108 HA2 0.10 0.05 0.44 -0.51 4.01 4.08 2b1wA8 GLY 108 HA3 0.10 -0.01 0.34 -0.51 4.01 3.93 2b1wA8 PHE 109 H 0.15 0.34 -0.26 -0.55 8.34 8.02 2b1wA8 PHE 109 HA 0.02 0.11 0.69 -0.75 4.62 4.68 2b1wA8 PHE 109 HB2 0.02 0.06 -0.23 -0.04 3.15 2.96 2b1wA8 PHE 109 HB3 0.01 -0.02 0.13 -0.04 3.06 3.14 2b1wA8 PHE 109 HD2 0.01 0.05 0.06 -0.04 7.28 7.35 2b1wA8 PHE 109 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.30 2b1wA8 PHE 109 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.23 2b1wA8 SER 110 H -0.10 0.22 -0.19 -0.55 8.46 7.85 2b1wA8 SER 110 HA -0.16 0.09 0.23 -0.75 4.49 3.89 2b1wA8 SER 110 HB2 -0.01 0.39 0.05 -0.04 3.95 4.34 2b1wA8 SER 110 HB3 -0.03 -0.09 0.10 -0.04 3.93 3.88