============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 16 0.840 -8.573 -2.641 1.044 -99.200 -91.000 TYR 41 0.840 4.262 -5.625 -12.392 -99.200 -91.000 HIS 63 0.900 -6.215 -15.990 -2.432 -99.200 -91.000 PHE 65 1.000 -1.585 -12.201 -5.288 -99.200 -91.000 HIS 66 0.900 6.292 -10.796 -5.026 -99.200 -91.000 TYR 74 0.840 -5.042 1.309 -6.501 -99.200 -91.000 TYR 92 0.840 -9.394 -7.237 -0.635 -99.200 -91.000 TRP 101 1.040 -15.551 -2.693 -12.141 -99.200 -91.000 TRP6 101 1.020 -15.719 -4.478 -13.674 -99.200 -91.000 PHE 107 1.000 -30.488 -11.009 -19.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v87A12 GLY 1 HA2 0.01 -0.08 0.20 -0.51 4.01 3.63 1v87A12 GLY 1 HA3 0.01 -0.03 0.15 -0.51 4.01 3.62 1v87A12 SER 2 H 0.01 0.09 0.01 -0.55 8.46 8.02 1v87A12 SER 2 HA 0.01 0.29 0.88 -0.75 4.49 4.91 1v87A12 SER 2 HB2 0.00 -0.01 0.17 -0.04 3.95 4.07 1v87A12 SER 2 HB3 0.00 0.04 -0.02 -0.04 3.93 3.92 1v87A12 SER 3 H 0.01 0.17 -0.28 -0.55 8.46 7.82 1v87A12 SER 3 HA 0.01 0.13 0.80 -0.75 4.49 4.68 1v87A12 SER 3 HB2 0.02 0.03 0.02 -0.04 3.95 3.97 1v87A12 SER 3 HB3 0.02 0.02 0.03 -0.04 3.93 3.96 1v87A12 GLY 4 H 0.02 0.06 0.15 -0.55 8.43 8.12 1v87A12 GLY 4 HA2 0.04 0.04 0.29 -0.51 4.01 3.87 1v87A12 GLY 4 HA3 0.03 0.20 0.68 -0.51 4.01 4.41 1v87A12 SER 5 H 0.02 -0.03 0.09 -0.55 8.46 7.99 1v87A12 SER 5 HA 0.01 0.17 0.63 -0.75 4.49 4.55 1v87A12 SER 5 HB2 0.01 0.03 -0.06 -0.04 3.95 3.89 1v87A12 SER 5 HB3 0.01 0.08 -0.01 -0.04 3.93 3.97 1v87A12 SER 6 H 0.02 0.17 0.11 -0.55 8.46 8.21 1v87A12 SER 6 HA 0.03 0.14 0.64 -0.75 4.49 4.55 1v87A12 SER 6 HB2 0.02 -0.06 0.24 -0.04 3.95 4.11 1v87A12 SER 6 HB3 0.03 0.08 0.13 -0.04 3.93 4.12 1v87A12 GLY 7 H 0.01 0.27 0.07 -0.55 8.43 8.23 1v87A12 GLY 7 HA2 0.00 0.21 0.81 -0.51 4.01 4.52 1v87A12 GLY 7 HA3 -0.01 -0.09 0.34 -0.51 4.01 3.74 1v87A12 GLU 8 H -0.02 0.07 0.15 -0.55 8.60 8.25 1v87A12 GLU 8 HA -0.01 0.35 0.84 -0.75 4.29 4.72 1v87A12 GLU 8 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.08 1v87A12 GLU 8 HB3 -0.04 -0.14 0.09 -0.04 1.99 1.86 1v87A12 GLU 8 HG2 -0.01 0.08 0.03 -0.04 2.34 2.41 1v87A12 GLU 8 HG3 -0.01 0.04 -0.12 -0.04 2.34 2.21 1v87A12 PRO 9 HA -0.33 0.13 0.35 -0.51 4.44 4.08 1v87A12 PRO 9 HB2 -0.48 0.02 -0.09 -0.04 2.28 1.69 1v87A12 PRO 9 HB3 -0.36 0.13 0.00 -0.04 2.02 1.75 1v87A12 PRO 9 HG2 -0.08 -0.06 0.09 -0.04 2.03 1.93 1v87A12 PRO 9 HG3 0.02 0.17 0.05 -0.04 2.03 2.23 1v87A12 PRO 9 HD2 -0.03 0.06 0.24 -0.04 3.68 3.91 1v87A12 PRO 9 HD3 0.02 0.33 0.17 -0.04 3.65 4.13 1v87A12 GLU 10 H -0.11 0.19 -0.09 -0.55 8.60 8.04 1v87A12 GLU 10 HA -0.11 0.07 0.32 -0.75 4.29 3.81 1v87A12 GLU 10 HB2 -0.06 -0.01 0.08 -0.04 2.09 2.06 1v87A12 GLU 10 HB3 -0.06 0.06 -0.06 -0.04 1.99 1.88 1v87A12 GLU 10 HG2 -0.04 -0.06 0.06 -0.04 2.34 2.26 1v87A12 GLU 10 HG3 -0.05 0.01 0.06 -0.04 2.34 2.32 1v87A12 GLN 11 H -0.09 0.11 -0.39 -0.55 8.47 7.55 1v87A12 GLN 11 HA -0.09 0.08 0.46 -0.75 4.36 4.06 1v87A12 GLN 11 HB2 -0.09 0.05 -0.01 -0.04 2.15 2.06 1v87A12 GLN 11 HB3 -0.06 -0.01 0.05 -0.04 2.02 1.96 1v87A12 GLN 11 HG2 -0.07 -0.06 0.06 -0.04 2.40 2.28 1v87A12 GLN 11 HG3 -0.09 0.08 0.03 -0.04 2.39 2.37 1v87A12 GLN 11 HE21 -0.04 0.12 0.05 -0.04 6.97 7.06 1v87A12 GLN 11 HE22 -0.03 0.04 0.03 -0.04 7.69 7.70 1v87A12 VAL 12 H -0.15 0.25 -0.16 -0.55 8.24 7.63 1v87A12 VAL 12 HA -0.27 0.04 0.27 -0.75 4.13 3.42 1v87A12 VAL 12 HB -0.28 0.06 0.07 -0.04 2.12 1.93 1v87A12 VAL 12 HG13 0.10 -0.01 -0.32 -0.04 0.97 0.69 1v87A12 VAL 12 HG23 -0.04 0.06 -0.06 -0.04 0.95 0.86 1v87A12 ILE 13 H -0.20 0.51 -0.49 -0.55 8.25 7.52 1v87A12 ILE 13 HA -0.07 -0.00 0.31 -0.75 4.18 3.66 1v87A12 ILE 13 HB -0.11 0.12 0.12 -0.04 1.89 1.98 1v87A12 ILE 13 HG12 -0.28 0.28 -0.09 -0.04 1.49 1.36 1v87A12 ILE 13 HG13 -0.16 -0.05 -0.10 -0.04 1.21 0.86 1v87A12 ILE 13 HG23 -0.05 -0.04 -0.12 -0.04 0.93 0.68 1v87A12 ILE 13 HD13 -0.18 -0.02 -0.26 -0.04 0.88 0.39 1v87A12 ARG 14 H -0.10 0.32 0.00 -0.55 8.46 8.13 1v87A12 ARG 14 HA -0.03 0.10 0.46 -0.75 4.34 4.11 1v87A12 ARG 14 HB2 -0.07 0.02 0.18 -0.04 1.90 1.99 1v87A12 ARG 14 HB3 -0.04 0.03 0.03 -0.04 1.80 1.78 1v87A12 ARG 14 HG2 -0.05 0.01 0.09 -0.04 1.67 1.69 1v87A12 ARG 14 HG3 -0.04 -0.02 0.01 -0.04 1.67 1.58 1v87A12 ARG 14 HD2 -0.01 0.07 -0.01 -0.04 3.22 3.23 1v87A12 ARG 14 HD3 -0.01 -0.08 -0.05 -0.04 3.22 3.03 1v87A12 LYS 15 H -0.17 0.71 -0.10 -0.55 8.42 8.31 1v87A12 LYS 15 HA -0.12 -0.03 0.26 -0.75 4.32 3.68 1v87A12 LYS 15 HB2 -0.23 -0.07 -0.01 -0.04 1.87 1.52 1v87A12 LYS 15 HB3 -0.57 0.14 -0.01 -0.04 1.79 1.31 1v87A12 LYS 15 HG2 -0.31 0.03 -0.14 -0.04 1.46 0.99 1v87A12 LYS 15 HG3 -0.17 -0.05 0.01 -0.04 1.46 1.20 1v87A12 LYS 15 HD2 -0.96 0.05 -0.07 -0.04 1.69 0.67 1v87A12 LYS 15 HD3 -0.28 -0.00 -0.06 -0.04 1.68 1.29 1v87A12 LYS 15 HE2 -0.09 0.01 -0.01 -0.04 2.99 2.86 1v87A12 LYS 15 HE3 -0.10 -0.03 -0.01 -0.04 2.99 2.82 1v87A12 TYR 16 H -0.15 0.27 -0.89 -0.55 8.29 6.97 1v87A12 TYR 16 HA 0.10 0.12 0.87 -0.75 4.56 4.89 1v87A12 TYR 16 HB2 -0.18 0.12 0.09 -0.04 3.06 3.05 1v87A12 TYR 16 HB3 -0.13 -0.21 0.09 -0.04 2.98 2.69 1v87A12 TYR 16 HD2 0.04 0.01 -0.04 -0.04 7.15 7.12 1v87A12 TYR 16 HE2 0.09 -0.04 -0.09 -0.04 6.85 6.78 1v87A12 THR 17 H 0.03 0.40 0.18 -0.55 8.28 8.34 1v87A12 THR 17 HA 0.07 0.03 0.65 -0.75 4.39 4.40 1v87A12 THR 17 HB 0.04 -0.05 -0.35 -0.04 4.32 3.92 1v87A12 THR 17 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 1v87A12 GLU 18 H 0.06 0.72 0.04 -0.55 8.60 8.87 1v87A12 GLU 18 HA 0.02 0.14 0.83 -0.75 4.29 4.52 1v87A12 GLU 18 HB2 0.04 0.04 0.00 -0.04 2.09 2.14 1v87A12 GLU 18 HB3 0.03 -0.05 0.12 -0.04 1.99 2.05 1v87A12 GLU 18 HG2 0.02 0.06 -0.05 -0.04 2.34 2.33 1v87A12 GLU 18 HG3 0.02 -0.00 0.01 -0.04 2.34 2.33 1v87A12 GLU 19 H 0.01 0.18 0.09 -0.55 8.60 8.33 1v87A12 GLU 19 HA 0.01 0.00 0.34 -0.75 4.29 3.89 1v87A12 GLU 19 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1v87A12 GLU 19 HB3 0.00 0.01 0.01 -0.04 1.99 1.97 1v87A12 GLU 19 HG2 0.00 0.15 -0.08 -0.04 2.34 2.37 1v87A12 GLU 19 HG3 0.01 -0.11 -0.07 -0.04 2.34 2.13 1v87A12 LEU 20 H 0.00 0.53 0.36 -0.55 8.37 8.72 1v87A12 LEU 20 HA 0.01 0.17 0.96 -0.75 4.35 4.73 1v87A12 LEU 20 HB2 -0.01 0.06 -0.04 -0.04 1.64 1.61 1v87A12 LEU 20 HB3 0.00 -0.02 0.07 -0.04 1.64 1.65 1v87A12 LEU 20 HG 0.01 -0.08 0.07 -0.04 1.64 1.59 1v87A12 LEU 20 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1v87A12 LEU 20 HD23 0.01 0.08 -0.06 -0.04 0.89 0.88 1v87A12 LYS 21 H 0.00 0.17 0.12 -0.55 8.42 8.16 1v87A12 LYS 21 HA 0.00 0.04 0.32 -0.75 4.32 3.92 1v87A12 LYS 21 HB2 0.00 0.00 0.15 -0.04 1.87 1.98 1v87A12 LYS 21 HB3 0.00 0.01 0.04 -0.04 1.79 1.79 1v87A12 LYS 21 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 1v87A12 LYS 21 HG3 0.00 0.02 -0.01 -0.04 1.46 1.44 1v87A12 LYS 21 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 1v87A12 LYS 21 HD3 0.00 -0.00 0.06 -0.04 1.68 1.70 1v87A12 LYS 21 HE2 0.00 -0.01 0.04 -0.04 2.99 2.98 1v87A12 LYS 21 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1v87A12 VAL 22 H -0.00 0.05 -0.47 -0.55 8.24 7.27 1v87A12 VAL 22 HA -0.00 0.13 0.75 -0.75 4.13 4.25 1v87A12 VAL 22 HB -0.00 -0.06 -0.06 -0.04 2.12 1.96 1v87A12 VAL 22 HG13 -0.00 0.04 -0.07 -0.04 0.97 0.89 1v87A12 VAL 22 HG23 -0.00 -0.01 -0.33 -0.04 0.95 0.57 1v87A12 ALA 23 H -0.01 0.15 0.09 -0.55 8.40 8.08 1v87A12 ALA 23 HA -0.04 -0.03 0.34 -0.75 4.34 3.86 1v87A12 ALA 23 HB3 -0.03 0.01 -0.00 -0.04 1.41 1.34 1v87A12 PRO 24 HA -0.02 0.16 0.41 -0.51 4.44 4.47 1v87A12 PRO 24 HB2 -0.04 -0.07 0.07 -0.04 2.28 2.20 1v87A12 PRO 24 HB3 -0.03 0.11 0.12 -0.04 2.02 2.17 1v87A12 PRO 24 HG2 -0.09 -0.09 -0.05 -0.04 2.03 1.76 1v87A12 PRO 24 HG3 -0.05 0.02 -0.01 -0.04 2.03 1.95 1v87A12 PRO 24 HD2 -0.08 0.04 0.10 -0.04 3.68 3.70 1v87A12 PRO 24 HD3 -0.04 0.20 0.10 -0.04 3.65 3.87 1v87A12 GLU 25 H -0.03 0.15 0.10 -0.55 8.60 8.28 1v87A12 GLU 25 HA -0.03 0.20 0.64 -0.75 4.29 4.35 1v87A12 GLU 25 HB2 -0.02 -0.02 0.14 -0.04 2.09 2.14 1v87A12 GLU 25 HB3 -0.02 0.01 0.22 -0.04 1.99 2.17 1v87A12 GLU 25 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 1v87A12 GLU 25 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.25 1v87A12 GLU 26 H -0.07 0.06 -0.81 -0.55 8.60 7.23 1v87A12 GLU 26 HA -0.08 0.22 0.68 -0.75 4.29 4.36 1v87A12 GLU 26 HB2 -0.13 -0.04 -0.06 -0.04 2.09 1.83 1v87A12 GLU 26 HB3 -0.17 -0.04 0.11 -0.04 1.99 1.86 1v87A12 GLU 26 HG2 -0.07 0.10 -0.05 -0.04 2.34 2.27 1v87A12 GLU 26 HG3 -0.06 -0.05 -0.04 -0.04 2.34 2.15 1v87A12 ASP 27 H -0.14 0.23 0.12 -0.55 8.40 8.06 1v87A12 ASP 27 HA -0.06 0.01 0.85 -0.75 4.63 4.68 1v87A12 ASP 27 HB2 -0.06 0.02 -0.06 -0.04 2.71 2.57 1v87A12 ASP 27 HB3 -0.02 0.03 -0.12 -0.04 2.70 2.54 1v87A12 CYS 28 H 0.01 0.37 0.09 -0.55 8.50 8.43 1v87A12 CYS 28 HA -0.30 0.15 0.69 -0.75 4.58 4.36 1v87A12 CYS 28 HB2 0.13 -0.02 0.14 -0.04 2.97 3.18 1v87A12 CYS 28 HB3 0.32 0.28 0.23 -0.04 2.97 3.76 1v87A12 ILE 29 H 0.09 0.21 0.25 -0.55 8.25 8.25 1v87A12 ILE 29 HA 0.08 0.21 0.63 -0.75 4.18 4.34 1v87A12 ILE 29 HB 0.13 0.11 0.02 -0.04 1.89 2.11 1v87A12 ILE 29 HG12 0.52 -0.01 0.11 -0.04 1.49 2.06 1v87A12 ILE 29 HG13 0.40 -0.11 0.02 -0.04 1.21 1.49 1v87A12 ILE 29 HG23 0.06 0.03 -0.02 -0.04 0.93 0.96 1v87A12 ILE 29 HD13 0.21 0.01 -0.14 -0.04 0.88 0.92 1v87A12 ILE 30 H 0.42 0.00 0.06 -0.55 8.25 8.18 1v87A12 ILE 30 HA 0.17 0.17 0.34 -0.75 4.18 4.11 1v87A12 ILE 30 HB 0.28 -0.14 0.04 -0.04 1.89 2.03 1v87A12 ILE 30 HG12 0.02 0.13 0.03 -0.04 1.49 1.62 1v87A12 ILE 30 HG13 0.33 -0.08 0.11 -0.04 1.21 1.53 1v87A12 ILE 30 HG23 0.12 0.02 -0.09 -0.04 0.93 0.95 1v87A12 ILE 30 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 1v87A12 CYS 31 H 0.19 -0.13 -0.47 -0.55 8.50 7.54 1v87A12 CYS 31 HA 0.07 0.30 0.86 -0.75 4.58 5.05 1v87A12 CYS 31 HB2 -0.04 0.08 0.11 -0.04 2.97 3.07 1v87A12 CYS 31 HB3 0.16 -0.14 -0.02 -0.04 2.97 2.93 1v87A12 MET 32 H 0.10 -0.18 -0.33 -0.55 8.47 7.51 1v87A12 MET 32 HA 0.04 0.10 0.41 -0.75 4.52 4.33 1v87A12 MET 32 HB2 0.02 0.23 -0.03 -0.04 2.15 2.33 1v87A12 MET 32 HB3 0.02 -0.05 0.22 -0.04 2.03 2.17 1v87A12 MET 32 HG2 0.04 -0.06 0.05 -0.04 2.63 2.61 1v87A12 MET 32 HG3 0.06 0.21 -0.16 -0.04 2.56 2.62 1v87A12 MET 32 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 1v87A12 GLU 33 H 0.07 0.11 -0.01 -0.55 8.60 8.23 1v87A12 GLU 33 HA 0.02 0.17 0.82 -0.75 4.29 4.55 1v87A12 GLU 33 HB2 -0.02 -0.13 -0.10 -0.04 2.09 1.80 1v87A12 GLU 33 HB3 0.01 0.08 -0.08 -0.04 1.99 1.96 1v87A12 GLU 33 HG2 -0.01 0.20 -0.86 -0.04 2.34 1.63 1v87A12 GLU 33 HG3 -0.05 -0.09 -0.19 -0.04 2.34 1.97 1v87A12 LYS 34 H 0.03 0.19 0.10 -0.55 8.42 8.19 1v87A12 LYS 34 HA 0.02 0.02 0.50 -0.75 4.32 4.10 1v87A12 LYS 34 HB2 0.02 0.01 0.20 -0.04 1.87 2.06 1v87A12 LYS 34 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 1v87A12 LYS 34 HG2 -0.01 0.10 0.03 -0.04 1.46 1.54 1v87A12 LYS 34 HG3 0.00 -0.03 0.05 -0.04 1.46 1.44 1v87A12 LYS 34 HD2 -0.00 0.03 0.01 -0.04 1.69 1.69 1v87A12 LYS 34 HD3 0.00 -0.01 0.05 -0.04 1.68 1.69 1v87A12 LYS 34 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1v87A12 LYS 34 HE3 -0.00 0.04 0.01 -0.04 2.99 2.99 1v87A12 LEU 35 H -0.02 0.18 0.26 -0.55 8.37 8.24 1v87A12 LEU 35 HA -0.06 0.03 0.30 -0.75 4.35 3.87 1v87A12 LEU 35 HB2 -0.10 0.19 -0.02 -0.04 1.64 1.66 1v87A12 LEU 35 HB3 -0.22 0.00 -0.01 -0.04 1.64 1.38 1v87A12 LEU 35 HG -0.18 -0.07 -0.18 -0.04 1.64 1.17 1v87A12 LEU 35 HD13 -0.17 -0.01 -0.24 -0.04 0.93 0.47 1v87A12 LEU 35 HD23 -0.73 -0.02 -0.11 -0.04 0.89 -0.01 1v87A12 ALA 36 H 0.01 -0.11 -0.79 -0.55 8.40 6.96 1v87A12 ALA 36 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1v87A12 ALA 36 HB3 0.01 -0.02 0.02 -0.04 1.41 1.38 1v87A12 VAL 37 H 0.06 0.44 -0.09 -0.55 8.24 8.10 1v87A12 VAL 37 HA 0.03 0.05 0.59 -0.75 4.13 4.05 1v87A12 VAL 37 HB 0.01 -0.13 0.13 -0.04 2.12 2.09 1v87A12 VAL 37 HG13 0.02 -0.02 -0.00 -0.04 0.97 0.92 1v87A12 VAL 37 HG23 0.03 0.07 -0.13 -0.04 0.95 0.87 1v87A12 ALA 38 H 0.02 0.01 0.09 -0.55 8.40 7.97 1v87A12 ALA 38 HA 0.05 0.11 0.23 -0.75 4.34 3.97 1v87A12 ALA 38 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 1v87A12 SER 39 H -0.02 -0.02 0.10 -0.55 8.46 7.98 1v87A12 SER 39 HA -0.61 0.15 0.57 -0.75 4.49 3.86 1v87A12 SER 39 HB2 -0.04 0.26 0.24 -0.04 3.95 4.38 1v87A12 SER 39 HB3 -0.01 -0.04 0.13 -0.04 3.93 3.97 1v87A12 GLY 40 H -0.16 0.08 0.15 -0.55 8.43 7.96 1v87A12 GLY 40 HA2 -0.11 0.22 0.46 -0.51 4.01 4.07 1v87A12 GLY 40 HA3 -0.14 0.09 0.33 -0.51 4.01 3.78 1v87A12 TYR 41 H 0.25 0.02 -0.08 -0.55 8.29 7.93 1v87A12 TYR 41 HA -0.02 0.19 0.58 -0.75 4.56 4.57 1v87A12 TYR 41 HB2 -0.01 -0.06 -0.09 -0.04 3.06 2.87 1v87A12 TYR 41 HB3 -0.00 0.05 0.04 -0.04 2.98 3.02 1v87A12 TYR 41 HD2 -0.01 -0.08 -0.01 -0.04 7.15 7.02 1v87A12 TYR 41 HE2 0.01 0.04 -0.14 -0.04 6.85 6.72 1v87A12 SER 42 H 0.02 0.19 -1.01 -0.55 8.46 7.11 1v87A12 SER 42 HA 0.04 -0.03 0.25 -0.75 4.49 3.99 1v87A12 SER 42 HB2 -0.00 -0.05 0.10 -0.04 3.95 3.95 1v87A12 SER 42 HB3 -0.01 0.06 0.01 -0.04 3.93 3.94 1v87A12 ASP 43 H 0.00 0.06 -0.44 -0.55 8.40 7.48 1v87A12 ASP 43 HA 0.01 0.16 0.55 -0.75 4.63 4.61 1v87A12 ASP 43 HB2 -0.00 0.04 -0.08 -0.04 2.71 2.63 1v87A12 ASP 43 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 1v87A12 MET 44 H 0.02 -0.02 -0.06 -0.55 8.47 7.87 1v87A12 MET 44 HA 0.04 0.03 0.31 -0.75 4.52 4.15 1v87A12 MET 44 HB2 0.06 -0.01 0.12 -0.04 2.15 2.28 1v87A12 MET 44 HB3 0.20 -0.08 0.12 -0.04 2.03 2.23 1v87A12 MET 44 HG2 0.29 -0.06 -0.04 -0.04 2.63 2.78 1v87A12 MET 44 HG3 0.11 0.03 -0.14 -0.04 2.56 2.51 1v87A12 MET 44 HE3 0.12 0.00 -0.00 -0.04 2.10 2.17 1v87A12 THR 45 H 0.07 0.58 -0.66 -0.55 8.28 7.73 1v87A12 THR 45 HA 0.03 0.12 0.89 -0.75 4.39 4.67 1v87A12 THR 45 HB 0.02 -0.14 -0.09 -0.04 4.32 4.07 1v87A12 THR 45 HG23 0.04 0.01 -0.20 -0.04 1.22 1.02 1v87A12 ASP 46 H 0.02 0.09 0.02 -0.55 8.40 7.99 1v87A12 ASP 46 HA 0.01 0.28 0.86 -0.75 4.63 5.03 1v87A12 ASP 46 HB2 0.01 -0.04 0.21 -0.04 2.71 2.85 1v87A12 ASP 46 HB3 0.01 0.10 0.02 -0.04 2.70 2.79 1v87A12 SER 47 H 0.01 0.05 -0.17 -0.55 8.46 7.81 1v87A12 SER 47 HA -0.00 0.05 0.43 -0.75 4.49 4.21 1v87A12 SER 47 HB2 -0.01 0.01 0.05 -0.04 3.95 3.96 1v87A12 SER 47 HB3 -0.00 0.09 -0.09 -0.04 3.93 3.89 1v87A12 LYS 48 H -0.01 -0.04 0.19 -0.55 8.42 8.01 1v87A12 LYS 48 HA 0.00 0.28 0.79 -0.75 4.32 4.63 1v87A12 LYS 48 HB2 -0.00 0.03 0.10 -0.04 1.87 1.95 1v87A12 LYS 48 HB3 -0.01 -0.08 0.10 -0.04 1.79 1.76 1v87A12 LYS 48 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 1v87A12 LYS 48 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.44 1v87A12 LYS 48 HD2 0.00 0.09 0.03 -0.04 1.69 1.76 1v87A12 LYS 48 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1v87A12 LYS 48 HE2 0.00 0.01 0.01 -0.04 2.99 2.96 1v87A12 LYS 48 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1v87A12 ALA 49 H -0.01 -0.08 0.13 -0.55 8.40 7.90 1v87A12 ALA 49 HA -0.01 0.15 0.47 -0.75 4.34 4.20 1v87A12 ALA 49 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 1v87A12 LEU 50 H -0.01 -0.12 -0.12 -0.55 8.37 7.57 1v87A12 LEU 50 HA -0.00 0.12 0.45 -0.75 4.35 4.16 1v87A12 LEU 50 HB2 -0.01 -0.08 -0.06 -0.04 1.64 1.45 1v87A12 LEU 50 HB3 0.00 -0.01 -0.17 -0.04 1.64 1.43 1v87A12 LEU 50 HG -0.03 -0.09 -0.05 -0.04 1.64 1.43 1v87A12 LEU 50 HD13 -0.05 0.03 -0.00 -0.04 0.93 0.87 1v87A12 LEU 50 HD23 -0.02 0.04 -0.09 -0.04 0.89 0.78 1v87A12 GLY 51 H 0.02 0.14 0.06 -0.55 8.43 8.10 1v87A12 GLY 51 HA2 0.02 0.32 0.72 -0.51 4.01 4.57 1v87A12 GLY 51 HA3 0.02 0.02 0.24 -0.51 4.01 3.79 1v87A12 PRO 52 HA 0.07 -0.05 0.46 -0.51 4.44 4.41 1v87A12 PRO 52 HB2 0.02 -0.14 0.11 -0.04 2.28 2.23 1v87A12 PRO 52 HB3 0.03 0.03 0.15 -0.04 2.02 2.19 1v87A12 PRO 52 HG2 0.03 0.03 0.13 -0.04 2.03 2.17 1v87A12 PRO 52 HG3 0.02 0.18 0.11 -0.04 2.03 2.30 1v87A12 PRO 52 HD2 0.02 0.14 0.25 -0.04 3.68 4.05 1v87A12 PRO 52 HD3 0.03 0.28 0.16 -0.04 3.65 4.07 1v87A12 MET 53 H 0.05 0.09 -0.08 -0.55 8.47 7.98 1v87A12 MET 53 HA 0.08 0.24 0.52 -0.75 4.52 4.61 1v87A12 MET 53 HB2 0.03 -0.06 0.09 -0.04 2.15 2.17 1v87A12 MET 53 HB3 0.03 0.06 -0.06 -0.04 2.03 2.02 1v87A12 MET 53 HG2 0.04 -0.10 -0.05 -0.04 2.63 2.48 1v87A12 MET 53 HG3 0.02 0.00 0.01 -0.04 2.56 2.56 1v87A12 MET 53 HE3 0.05 -0.01 -0.20 -0.04 2.10 1.91 1v87A12 VAL 54 H 0.04 -0.10 -0.22 -0.55 8.24 7.41 1v87A12 VAL 54 HA 0.02 0.10 0.37 -0.75 4.13 3.87 1v87A12 VAL 54 HB 0.02 0.04 0.06 -0.04 2.12 2.20 1v87A12 VAL 54 HG13 0.03 -0.02 0.04 -0.04 0.97 0.98 1v87A12 VAL 54 HG23 0.01 0.02 -0.08 -0.04 0.95 0.86 1v87A12 VAL 55 H 0.00 0.27 0.21 -0.55 8.24 8.17 1v87A12 VAL 55 HA -0.01 -0.11 0.83 -0.75 4.13 4.09 1v87A12 VAL 55 HB -0.06 0.01 0.03 -0.04 2.12 2.06 1v87A12 VAL 55 HG13 -0.14 -0.03 -0.20 -0.04 0.97 0.56 1v87A12 VAL 55 HG23 -0.13 0.12 -0.25 -0.04 0.95 0.65 1v87A12 GLY 56 H 0.01 0.29 0.19 -0.55 8.43 8.38 1v87A12 GLY 56 HA2 0.01 0.21 0.80 -0.51 4.01 4.53 1v87A12 GLY 56 HA3 0.02 0.01 -0.13 -0.51 4.01 3.40 1v87A12 ARG 57 H 0.03 0.55 0.16 -0.55 8.46 8.65 1v87A12 ARG 57 HA 0.09 0.04 0.62 -0.75 4.34 4.33 1v87A12 ARG 57 HB2 0.04 0.08 0.10 -0.04 1.90 2.08 1v87A12 ARG 57 HB3 0.07 0.13 -0.14 -0.04 1.80 1.82 1v87A12 ARG 57 HG2 0.05 -0.12 -0.21 -0.04 1.67 1.35 1v87A12 ARG 57 HG3 0.01 -0.05 -0.11 -0.04 1.67 1.48 1v87A12 ARG 57 HD2 0.05 0.13 -0.06 -0.04 3.22 3.30 1v87A12 ARG 57 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.13 1v87A12 LEU 58 H 0.15 0.21 -0.00 -0.55 8.37 8.19 1v87A12 LEU 58 HA 0.12 0.31 0.51 -0.75 4.35 4.53 1v87A12 LEU 58 HB2 0.16 -0.37 0.20 -0.04 1.64 1.59 1v87A12 LEU 58 HB3 0.25 -0.13 0.21 -0.04 1.64 1.93 1v87A12 LEU 58 HG 0.10 0.10 0.06 -0.04 1.64 1.85 1v87A12 LEU 58 HD13 0.13 -0.05 0.08 -0.04 0.93 1.04 1v87A12 LEU 58 HD23 -0.30 0.02 -0.07 -0.04 0.89 0.49 1v87A12 THR 59 H 0.23 0.45 0.37 -0.55 8.28 8.78 1v87A12 THR 59 HA 0.08 0.20 0.83 -0.75 4.39 4.75 1v87A12 THR 59 HB 0.08 -0.01 0.18 -0.04 4.32 4.52 1v87A12 THR 59 HG23 0.09 0.02 -0.07 -0.04 1.22 1.22 1v87A12 LYS 60 H 0.21 -0.12 0.03 -0.55 8.42 7.98 1v87A12 LYS 60 HA -0.06 0.29 0.86 -0.75 4.32 4.65 1v87A12 LYS 60 HB2 -0.41 0.02 0.13 -0.04 1.87 1.57 1v87A12 LYS 60 HB3 -0.22 -0.16 0.16 -0.04 1.79 1.54 1v87A12 LYS 60 HG2 -0.61 0.04 0.01 -0.04 1.46 0.86 1v87A12 LYS 60 HG3 -0.24 0.03 0.02 -0.04 1.46 1.23 1v87A12 LYS 60 HD2 -0.19 0.04 0.05 -0.04 1.69 1.55 1v87A12 LYS 60 HD3 -0.47 -0.02 0.05 -0.04 1.68 1.20 1v87A12 LYS 60 HE2 -0.50 0.10 0.12 -0.04 2.99 2.67 1v87A12 LYS 60 HE3 -0.28 -0.03 0.04 -0.04 2.99 2.68 1v87A12 CYS 61 H 0.06 -0.02 0.11 -0.55 8.50 8.11 1v87A12 CYS 61 HA -0.10 0.30 0.72 -0.75 4.58 4.74 1v87A12 CYS 61 HB2 -0.75 0.07 0.07 -0.04 2.97 2.31 1v87A12 CYS 61 HB3 -0.21 0.06 0.05 -0.04 2.97 2.82 1v87A12 SER 62 H 0.06 -0.13 -0.34 -0.55 8.46 7.51 1v87A12 SER 62 HA 0.10 0.38 0.18 -0.75 4.49 4.40 1v87A12 SER 62 HB2 0.09 0.24 -0.17 -0.04 3.95 4.07 1v87A12 SER 62 HB3 0.09 -0.06 0.17 -0.04 3.93 4.09 1v87A12 HIS 63 H 0.21 -0.05 -0.09 -0.55 8.41 7.93 1v87A12 HIS 63 HA 0.07 0.24 0.91 -0.75 4.63 5.09 1v87A12 HIS 63 HB2 0.28 -0.13 0.09 -0.04 3.26 3.46 1v87A12 HIS 63 HB3 0.39 0.07 -0.02 -0.04 3.20 3.60 1v87A12 HIS 63 HD2 0.07 0.26 -0.55 -0.04 6.97 6.71 1v87A12 HIS 63 HE1 0.09 0.04 -0.09 -0.04 7.75 7.74 1v87A12 ALA 64 H 0.01 0.21 0.12 -0.55 8.40 8.19 1v87A12 ALA 64 HA 0.05 0.12 0.37 -0.75 4.34 4.12 1v87A12 ALA 64 HB3 -0.10 0.01 -0.02 -0.04 1.41 1.25 1v87A12 PHE 65 H 0.06 0.48 0.22 -0.55 8.34 8.55 1v87A12 PHE 65 HA -0.02 -0.01 0.56 -0.75 4.62 4.39 1v87A12 PHE 65 HB2 0.02 0.10 -0.09 -0.04 3.15 3.15 1v87A12 PHE 65 HB3 0.03 -0.07 -0.10 -0.04 3.06 2.88 1v87A12 PHE 65 HD2 0.08 0.05 -0.15 -0.04 7.28 7.23 1v87A12 PHE 65 HE2 0.12 -0.18 0.05 -0.04 7.38 7.33 1v87A12 PHE 65 HZ 0.06 0.05 -0.01 -0.04 7.32 7.38 1v87A12 HIS 66 H 0.19 0.09 0.13 -0.55 8.41 8.27 1v87A12 HIS 66 HA 0.06 0.26 0.52 -0.75 4.63 4.71 1v87A12 HIS 66 HB2 0.12 -0.17 0.28 -0.04 3.26 3.46 1v87A12 HIS 66 HB3 0.07 -0.01 0.19 -0.04 3.20 3.40 1v87A12 HIS 66 HD2 0.04 0.39 0.05 -0.04 6.97 7.40 1v87A12 HIS 66 HE1 0.01 0.24 -0.04 -0.04 7.75 7.91 1v87A12 LEU 67 H 0.07 0.22 0.38 -0.55 8.37 8.49 1v87A12 LEU 67 HA 0.04 0.06 0.26 -0.75 4.35 3.96 1v87A12 LEU 67 HB2 0.04 0.07 -0.04 -0.04 1.64 1.66 1v87A12 LEU 67 HB3 0.01 0.00 -0.02 -0.04 1.64 1.59 1v87A12 LEU 67 HG 0.03 -0.11 -0.08 -0.04 1.64 1.43 1v87A12 LEU 67 HD13 0.01 0.02 -0.23 -0.04 0.93 0.69 1v87A12 LEU 67 HD23 0.03 0.04 -0.11 -0.04 0.89 0.80 1v87A12 LEU 68 H 0.11 0.11 -0.81 -0.55 8.37 7.24 1v87A12 LEU 68 HA 0.01 0.08 0.42 -0.75 4.35 4.11 1v87A12 LEU 68 HB2 0.06 0.19 -0.38 -0.04 1.64 1.46 1v87A12 LEU 68 HB3 0.08 -0.11 -0.04 -0.04 1.64 1.52 1v87A12 LEU 68 HG 0.03 -0.04 -0.34 -0.04 1.64 1.25 1v87A12 LEU 68 HD13 0.02 0.02 -0.33 -0.04 0.93 0.60 1v87A12 LEU 68 HD23 0.06 0.01 -0.32 -0.04 0.89 0.61 1v87A12 CYS 69 H 0.13 0.11 0.03 -0.55 8.50 8.22 1v87A12 CYS 69 HA -0.13 0.01 0.33 -0.75 4.58 4.04 1v87A12 CYS 69 HB2 0.21 0.07 0.19 -0.04 2.97 3.40 1v87A12 CYS 69 HB3 0.08 0.02 -0.03 -0.04 2.97 3.01 1v87A12 LEU 70 H 0.04 0.43 -0.30 -0.55 8.37 7.99 1v87A12 LEU 70 HA -0.08 0.00 0.27 -0.75 4.35 3.78 1v87A12 LEU 70 HB2 -0.03 0.16 -0.11 -0.04 1.64 1.62 1v87A12 LEU 70 HB3 -0.06 0.01 -0.09 -0.04 1.64 1.46 1v87A12 LEU 70 HG 0.07 -0.06 -0.25 -0.04 1.64 1.36 1v87A12 LEU 70 HD13 0.02 0.03 -0.20 -0.04 0.93 0.75 1v87A12 LEU 70 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.54 1v87A12 LEU 71 H -0.05 0.34 -0.53 -0.55 8.37 7.58 1v87A12 LEU 71 HA -0.08 0.01 0.35 -0.75 4.35 3.88 1v87A12 LEU 71 HB2 -0.07 0.04 0.09 -0.04 1.64 1.66 1v87A12 LEU 71 HB3 -0.05 0.17 0.10 -0.04 1.64 1.82 1v87A12 LEU 71 HG -0.04 0.00 -0.08 -0.04 1.64 1.48 1v87A12 LEU 71 HD13 -0.13 -0.01 -0.11 -0.04 0.93 0.64 1v87A12 LEU 71 HD23 -0.03 -0.01 -0.06 -0.04 0.89 0.75 1v87A12 ALA 72 H -0.15 0.42 -0.10 -0.55 8.40 8.02 1v87A12 ALA 72 HA -0.10 0.05 0.38 -0.75 4.34 3.91 1v87A12 ALA 72 HB3 -0.61 -0.01 0.05 -0.04 1.41 0.80 1v87A12 MET 73 H -0.24 0.47 -0.10 -0.55 8.47 8.06 1v87A12 MET 73 HA -0.11 0.08 0.42 -0.75 4.52 4.16 1v87A12 MET 73 HB2 -0.15 -0.06 0.05 -0.04 2.15 1.95 1v87A12 MET 73 HB3 -0.09 0.04 0.05 -0.04 2.03 2.00 1v87A12 MET 73 HG2 -0.06 0.03 0.04 -0.04 2.63 2.60 1v87A12 MET 73 HG3 -0.05 -0.04 0.00 -0.04 2.56 2.43 1v87A12 MET 73 HE3 -0.08 0.01 -0.01 -0.04 2.10 1.99 1v87A12 TYR 74 H 0.05 0.59 -0.14 -0.55 8.29 8.23 1v87A12 TYR 74 HA -0.07 -0.02 0.42 -0.75 4.56 4.13 1v87A12 TYR 74 HB2 -0.06 -0.07 0.09 -0.04 3.06 2.98 1v87A12 TYR 74 HB3 -0.06 0.04 0.14 -0.04 2.98 3.05 1v87A12 TYR 74 HD2 -0.02 0.03 -0.33 -0.04 7.15 6.79 1v87A12 TYR 74 HE2 0.01 -0.10 -0.09 -0.04 6.85 6.63 1v87A12 CYS 75 H 0.14 0.60 -0.24 -0.55 8.50 8.46 1v87A12 CYS 75 HA 0.18 -0.03 0.30 -0.75 4.58 4.28 1v87A12 CYS 75 HB2 0.07 -0.01 0.11 -0.04 2.97 3.10 1v87A12 CYS 75 HB3 0.02 0.08 0.18 -0.04 2.97 3.20 1v87A12 ASN 76 H -0.02 0.41 -0.09 -0.55 8.53 8.28 1v87A12 ASN 76 HA -0.03 0.02 0.38 -0.75 4.76 4.37 1v87A12 ASN 76 HB2 -0.01 -0.03 0.12 -0.04 2.88 2.93 1v87A12 ASN 76 HB3 -0.04 0.04 0.05 -0.04 2.79 2.80 1v87A12 ASN 76 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.87 1v87A12 ASN 76 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.63 1v87A12 GLY 77 H -0.10 0.16 -0.77 -0.55 8.43 7.17 1v87A12 GLY 77 HA2 -0.15 0.02 0.48 -0.51 4.01 3.85 1v87A12 GLY 77 HA3 -0.19 -0.09 0.37 -0.51 4.01 3.59 1v87A12 ASN 78 H -0.35 0.11 0.12 -0.55 8.53 7.86 1v87A12 ASN 78 HA -0.18 0.23 0.96 -0.75 4.76 5.02 1v87A12 ASN 78 HB2 -0.23 -0.05 0.22 -0.04 2.88 2.77 1v87A12 ASN 78 HB3 -0.14 -0.04 0.07 -0.04 2.79 2.64 1v87A12 ASN 78 HD21 -0.11 0.01 0.00 -0.04 7.03 6.89 1v87A12 ASN 78 HD22 -0.19 0.00 -0.05 -0.04 7.74 7.47 1v87A12 LYS 79 H -0.14 0.32 -0.00 -0.55 8.42 8.05 1v87A12 LYS 79 HA -0.09 0.05 0.46 -0.75 4.32 4.00 1v87A12 LYS 79 HB2 -0.02 0.04 0.15 -0.04 1.87 2.00 1v87A12 LYS 79 HB3 0.06 -0.03 0.23 -0.04 1.79 2.00 1v87A12 LYS 79 HG2 0.03 0.15 0.04 -0.04 1.46 1.63 1v87A12 LYS 79 HG3 0.03 0.06 0.07 -0.04 1.46 1.57 1v87A12 LYS 79 HD2 0.29 -0.05 0.01 -0.04 1.69 1.90 1v87A12 LYS 79 HD3 0.18 -0.08 0.00 -0.04 1.68 1.75 1v87A12 LYS 79 HE2 0.06 -0.08 0.02 -0.04 2.99 2.96 1v87A12 LYS 79 HE3 0.05 0.06 0.03 -0.04 2.99 3.09 1v87A12 ASP 80 H -0.13 0.39 -0.72 -0.55 8.40 7.40 1v87A12 ASP 80 HA 0.03 0.22 0.79 -0.75 4.63 4.92 1v87A12 ASP 80 HB2 0.03 0.04 -0.03 -0.04 2.71 2.71 1v87A12 ASP 80 HB3 -0.01 -0.02 -0.09 -0.04 2.70 2.54 1v87A12 GLY 81 H 0.09 0.04 0.13 -0.55 8.43 8.13 1v87A12 GLY 81 HA2 0.28 -0.04 0.17 -0.51 4.01 3.91 1v87A12 GLY 81 HA3 0.14 0.23 0.77 -0.51 4.01 4.64 1v87A12 SER 82 H 0.28 0.19 0.21 -0.55 8.46 8.59 1v87A12 SER 82 HA 0.24 0.12 0.74 -0.75 4.49 4.85 1v87A12 SER 82 HB2 0.11 -0.19 -0.23 -0.04 3.95 3.60 1v87A12 SER 82 HB3 0.12 0.48 -0.29 -0.04 3.93 4.19 1v87A12 LEU 83 H 0.15 0.04 0.08 -0.55 8.37 8.10 1v87A12 LEU 83 HA 0.18 0.21 0.92 -0.75 4.35 4.91 1v87A12 LEU 83 HB2 0.25 0.05 -0.21 -0.04 1.64 1.68 1v87A12 LEU 83 HB3 -0.17 -0.01 0.06 -0.04 1.64 1.47 1v87A12 LEU 83 HG -0.03 0.04 -0.12 -0.04 1.64 1.49 1v87A12 LEU 83 HD13 -0.26 -0.00 -0.37 -0.04 0.93 0.26 1v87A12 LEU 83 HD23 0.11 -0.00 -0.06 -0.04 0.89 0.89 1v87A12 GLN 84 H 0.01 0.26 0.03 -0.55 8.47 8.23 1v87A12 GLN 84 HA 0.09 0.26 0.81 -0.75 4.36 4.77 1v87A12 GLN 84 HB2 0.08 -0.04 -0.16 -0.04 2.15 2.00 1v87A12 GLN 84 HB3 0.02 0.04 -0.05 -0.04 2.02 1.99 1v87A12 GLN 84 HG2 0.07 -0.01 -0.41 -0.04 2.40 2.01 1v87A12 GLN 84 HG3 0.12 -0.04 -0.36 -0.04 2.39 2.07 1v87A12 GLN 84 HE21 0.16 0.07 -0.14 -0.04 6.97 7.03 1v87A12 GLN 84 HE22 0.30 0.04 -0.08 -0.04 7.69 7.92 1v87A12 CYS 85 H 0.09 0.45 0.08 -0.55 8.50 8.57 1v87A12 CYS 85 HA -0.21 0.16 0.49 -0.75 4.58 4.27 1v87A12 CYS 85 HB2 0.08 0.16 0.16 -0.04 2.97 3.33 1v87A12 CYS 85 HB3 0.07 -0.23 0.19 -0.04 2.97 2.96 1v87A12 PRO 86 HA -0.01 0.16 0.34 -0.51 4.44 4.43 1v87A12 PRO 86 HB2 0.01 0.04 0.08 -0.04 2.28 2.37 1v87A12 PRO 86 HB3 -0.05 0.10 0.11 -0.04 2.02 2.13 1v87A12 PRO 86 HG2 -0.39 -0.04 0.01 -0.04 2.03 1.56 1v87A12 PRO 86 HG3 -0.25 0.02 0.07 -0.04 2.03 1.83 1v87A12 PRO 86 HD2 -0.61 0.01 0.23 -0.04 3.68 3.27 1v87A12 PRO 86 HD3 -0.25 0.37 0.30 -0.04 3.65 4.02 1v87A12 SER 87 H 0.05 -0.13 -0.84 -0.55 8.46 6.99 1v87A12 SER 87 HA 0.17 0.26 0.83 -0.75 4.49 5.00 1v87A12 SER 87 HB2 0.53 -0.06 0.01 -0.04 3.95 4.39 1v87A12 SER 87 HB3 0.57 -0.06 0.06 -0.04 3.93 4.46 1v87A12 CYS 88 H 0.16 -0.05 0.03 -0.55 8.50 8.10 1v87A12 CYS 88 HA 0.10 0.30 0.82 -0.75 4.58 5.05 1v87A12 CYS 88 HB2 0.03 0.08 0.14 -0.04 2.97 3.18 1v87A12 CYS 88 HB3 0.15 0.05 0.00 -0.04 2.97 3.13 1v87A12 LYS 89 H 0.07 0.14 -0.25 -0.55 8.42 7.82 1v87A12 LYS 89 HA 0.06 0.13 0.22 -0.75 4.32 3.98 1v87A12 LYS 89 HB2 0.05 0.10 -0.15 -0.04 1.87 1.84 1v87A12 LYS 89 HB3 0.08 -0.04 0.10 -0.04 1.79 1.89 1v87A12 LYS 89 HG2 0.06 0.00 -0.30 -0.04 1.46 1.19 1v87A12 LYS 89 HG3 0.07 0.01 -0.11 -0.04 1.46 1.39 1v87A12 LYS 89 HD2 0.05 0.03 -0.09 -0.04 1.69 1.65 1v87A12 LYS 89 HD3 0.05 0.05 -0.09 -0.04 1.68 1.64 1v87A12 LYS 89 HE2 0.10 0.01 -0.05 -0.04 2.99 3.01 1v87A12 LYS 89 HE3 0.12 -0.04 -0.07 -0.04 2.99 2.95 1v87A12 THR 90 H 0.07 -0.08 -0.26 -0.55 8.28 7.47 1v87A12 THR 90 HA -0.01 0.21 0.85 -0.75 4.39 4.68 1v87A12 THR 90 HB 0.04 -0.20 0.12 -0.04 4.32 4.24 1v87A12 THR 90 HG23 -0.29 0.03 -0.10 -0.04 1.22 0.83 1v87A12 ILE 91 H -0.01 0.22 0.17 -0.55 8.25 8.08 1v87A12 ILE 91 HA 0.13 0.05 0.43 -0.75 4.18 4.04 1v87A12 ILE 91 HB -0.03 0.08 0.09 -0.04 1.89 1.99 1v87A12 ILE 91 HG12 0.13 -0.02 -0.05 -0.04 1.49 1.50 1v87A12 ILE 91 HG13 0.08 0.08 -0.04 -0.04 1.21 1.29 1v87A12 ILE 91 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 1v87A12 ILE 91 HD13 -0.02 0.03 -0.03 -0.04 0.88 0.82 1v87A12 TYR 92 H 0.10 -0.10 0.22 -0.55 8.29 7.96 1v87A12 TYR 92 HA -0.28 0.25 0.97 -0.75 4.56 4.74 1v87A12 TYR 92 HB2 -0.69 -0.03 0.23 -0.04 3.06 2.53 1v87A12 TYR 92 HB3 -2.01 0.06 0.06 -0.04 2.98 1.05 1v87A12 TYR 92 HD2 -0.41 0.04 -0.03 -0.04 7.15 6.71 1v87A12 TYR 92 HE2 -0.06 -0.09 0.12 -0.04 6.85 6.77 1v87A12 GLY 93 H 0.06 -0.13 0.17 -0.55 8.43 7.98 1v87A12 GLY 93 HA2 0.10 0.29 0.74 -0.51 4.01 4.63 1v87A12 GLY 93 HA3 0.22 0.18 0.44 -0.51 4.01 4.33 1v87A12 GLU 94 H 0.05 -0.16 0.01 -0.55 8.60 7.95 1v87A12 GLU 94 HA 0.09 0.33 0.72 -0.75 4.29 4.67 1v87A12 GLU 94 HB2 0.13 -0.03 -0.17 -0.04 2.09 1.98 1v87A12 GLU 94 HB3 0.11 -0.10 -0.03 -0.04 1.99 1.92 1v87A12 GLU 94 HG2 0.34 -0.03 -0.08 -0.04 2.34 2.52 1v87A12 GLU 94 HG3 0.13 0.09 -0.12 -0.04 2.34 2.40 1v87A12 LYS 95 H 0.01 -0.28 0.04 -0.55 8.42 7.64 1v87A12 LYS 95 HA -0.03 0.39 0.87 -0.75 4.32 4.80 1v87A12 LYS 95 HB2 -0.06 0.01 -0.01 -0.04 1.87 1.77 1v87A12 LYS 95 HB3 -0.04 -0.10 0.06 -0.04 1.79 1.67 1v87A12 LYS 95 HG2 -0.06 -0.01 -0.06 -0.04 1.46 1.29 1v87A12 LYS 95 HG3 -0.04 0.03 -0.27 -0.04 1.46 1.14 1v87A12 LYS 95 HD2 -0.08 0.08 0.09 -0.04 1.69 1.74 1v87A12 LYS 95 HD3 -0.11 -0.02 0.00 -0.04 1.68 1.52 1v87A12 LYS 95 HE2 -0.08 0.00 0.00 -0.04 2.99 2.88 1v87A12 LYS 95 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1v87A12 THR 96 H -0.01 -0.13 -0.04 -0.55 8.28 7.56 1v87A12 THR 96 HA -0.01 0.16 0.60 -0.75 4.39 4.39 1v87A12 THR 96 HB -0.01 0.04 0.17 -0.04 4.32 4.48 1v87A12 THR 96 HG23 -0.00 0.02 -0.06 -0.04 1.22 1.13 1v87A12 GLY 97 H 0.00 0.38 -0.02 -0.55 8.43 8.25 1v87A12 GLY 97 HA2 0.02 0.01 0.28 -0.51 4.01 3.80 1v87A12 GLY 97 HA3 0.03 0.18 0.71 -0.51 4.01 4.42 1v87A12 THR 98 H 0.03 0.07 -0.52 -0.55 8.28 7.31 1v87A12 THR 98 HA 0.02 0.18 0.83 -0.75 4.39 4.67 1v87A12 THR 98 HB 0.04 0.00 -0.21 -0.04 4.32 4.11 1v87A12 THR 98 HG23 0.05 0.02 -0.32 -0.04 1.22 0.93 1v87A12 GLN 99 H 0.02 0.07 0.10 -0.55 8.47 8.11 1v87A12 GLN 99 HA -0.01 0.09 0.54 -0.75 4.36 4.23 1v87A12 GLN 99 HB2 0.01 -0.06 0.12 -0.04 2.15 2.17 1v87A12 GLN 99 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 1v87A12 GLN 99 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 1v87A12 GLN 99 HG3 -0.02 0.19 -0.02 -0.04 2.39 2.51 1v87A12 GLN 99 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1v87A12 GLN 99 HE22 -0.00 -0.03 0.01 -0.04 7.69 7.63 1v87A12 PRO 100 HA -0.01 0.09 0.36 -0.51 4.44 4.37 1v87A12 PRO 100 HB2 -0.39 0.10 -0.04 -0.04 2.28 1.90 1v87A12 PRO 100 HB3 -0.18 -0.06 0.04 -0.04 2.02 1.78 1v87A12 PRO 100 HG2 -0.14 0.03 -0.07 -0.04 2.03 1.80 1v87A12 PRO 100 HG3 -0.13 -0.02 0.05 -0.04 2.03 1.89 1v87A12 PRO 100 HD2 -0.05 0.02 0.22 -0.04 3.68 3.83 1v87A12 PRO 100 HD3 -0.05 0.25 0.31 -0.04 3.65 4.11 1v87A12 TRP 101 H -0.36 0.02 0.08 -0.55 7.97 7.17 1v87A12 TRP 101 HA -0.01 0.18 0.60 -0.75 4.62 4.64 1v87A12 TRP 101 HB2 -0.01 -0.01 0.04 -0.04 3.23 3.21 1v87A12 TRP 101 HB3 -0.01 0.03 0.05 -0.04 3.23 3.26 1v87A12 TRP 101 HD1 -0.02 0.02 0.02 -0.04 7.22 7.20 1v87A12 TRP 101 HE1 -0.02 -0.06 -0.05 -0.04 10.20 10.04 1v87A12 TRP 101 HE3 -0.01 0.01 -0.27 -0.04 7.59 7.28 1v87A12 TRP 101 HZ2 -0.01 -0.02 -0.04 -0.04 7.44 7.33 1v87A12 TRP 101 HZ3 -0.00 -0.02 -0.03 -0.04 7.13 7.04 1v87A12 TRP 101 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.14 1v87A12 GLY 102 H 0.25 0.10 0.12 -0.55 8.43 8.35 1v87A12 GLY 102 HA2 0.13 0.01 0.35 -0.51 4.01 3.98 1v87A12 GLY 102 HA3 0.17 0.00 0.44 -0.51 4.01 4.10 1v87A12 LYS 103 H -0.10 0.21 0.27 -0.55 8.42 8.26 1v87A12 LYS 103 HA -0.08 0.15 0.57 -0.75 4.32 4.21 1v87A12 LYS 103 HB2 -0.01 -0.03 -0.06 -0.04 1.87 1.73 1v87A12 LYS 103 HB3 -0.03 -0.03 -0.02 -0.04 1.79 1.67 1v87A12 LYS 103 HG2 -0.02 0.07 0.02 -0.04 1.46 1.49 1v87A12 LYS 103 HG3 0.01 -0.05 -0.68 -0.04 1.46 0.70 1v87A12 LYS 103 HD2 0.02 -0.01 -0.10 -0.04 1.69 1.56 1v87A12 LYS 103 HD3 -0.00 -0.03 -0.08 -0.04 1.68 1.53 1v87A12 LYS 103 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1v87A12 LYS 103 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.95 1v87A12 MET 104 H -0.08 0.20 0.09 -0.55 8.47 8.13 1v87A12 MET 104 HA -0.12 0.19 1.02 -0.75 4.52 4.85 1v87A12 MET 104 HB2 -0.11 -0.00 0.14 -0.04 2.15 2.14 1v87A12 MET 104 HB3 -0.10 -0.00 0.01 -0.04 2.03 1.90 1v87A12 MET 104 HG2 -0.22 0.05 -0.01 -0.04 2.63 2.41 1v87A12 MET 104 HG3 -0.25 0.02 -0.25 -0.04 2.56 2.04 1v87A12 MET 104 HE3 -0.14 -0.00 -0.00 -0.04 2.10 1.91 1v87A12 GLU 105 H -0.04 0.35 0.19 -0.55 8.60 8.56 1v87A12 GLU 105 HA -0.01 0.09 0.45 -0.75 4.29 4.06 1v87A12 GLU 105 HB2 0.03 -0.06 0.08 -0.04 2.09 2.11 1v87A12 GLU 105 HB3 -0.01 0.23 -0.06 -0.04 1.99 2.12 1v87A12 GLU 105 HG2 0.02 -0.03 -0.29 -0.04 2.34 2.00 1v87A12 GLU 105 HG3 0.10 -0.13 -0.20 -0.04 2.34 2.07 1v87A12 VAL 106 H 0.04 0.17 0.09 -0.55 8.24 7.99 1v87A12 VAL 106 HA 0.02 0.18 0.63 -0.75 4.13 4.21 1v87A12 VAL 106 HB 0.02 -0.00 0.10 -0.04 2.12 2.20 1v87A12 VAL 106 HG13 0.06 -0.00 0.04 -0.04 0.97 1.03 1v87A12 VAL 106 HG23 0.01 0.01 0.11 -0.04 0.95 1.04 1v87A12 PHE 107 H 0.12 0.25 -0.79 -0.55 8.34 7.38 1v87A12 PHE 107 HA -0.01 0.20 0.81 -0.75 4.62 4.87 1v87A12 PHE 107 HB2 -0.01 -0.03 -0.23 -0.04 3.15 2.84 1v87A12 PHE 107 HB3 -0.01 -0.00 -0.18 -0.04 3.06 2.82 1v87A12 PHE 107 HD2 -0.01 0.01 -0.23 -0.04 7.28 7.02 1v87A12 PHE 107 HE2 -0.00 0.04 -0.01 -0.04 7.38 7.37 1v87A12 PHE 107 HZ -0.00 0.00 0.01 -0.04 7.32 7.28 1v87A12 ARG 108 H -0.77 0.17 0.05 -0.55 8.46 7.36 1v87A12 ARG 108 HA 0.02 0.19 0.89 -0.75 4.34 4.70 1v87A12 ARG 108 HB2 -0.17 -0.00 0.01 -0.04 1.90 1.69 1v87A12 ARG 108 HB3 -0.16 -0.02 0.19 -0.04 1.80 1.78 1v87A12 ARG 108 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 1v87A12 ARG 108 HG3 -0.05 -0.01 0.00 -0.04 1.67 1.57 1v87A12 ARG 108 HD2 0.02 -0.05 -0.44 -0.04 3.22 2.71 1v87A12 ARG 108 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 1v87A12 SER 109 H 0.12 0.25 -0.02 -0.55 8.46 8.27 1v87A12 SER 109 HA 0.16 0.13 0.89 -0.75 4.49 4.91 1v87A12 SER 109 HB2 0.12 -0.02 -0.09 -0.04 3.95 3.92 1v87A12 SER 109 HB3 0.08 0.01 0.08 -0.04 3.93 4.06 1v87A12 GLY 110 H 0.07 0.15 0.06 -0.55 8.43 8.17 1v87A12 GLY 110 HA2 0.04 0.02 0.30 -0.51 4.01 3.86 1v87A12 GLY 110 HA3 0.04 0.18 0.59 -0.51 4.01 4.31 1v87A12 PRO 111 HA 0.02 0.06 0.38 -0.51 4.44 4.39 1v87A12 PRO 111 HB2 0.02 0.05 0.06 -0.04 2.28 2.37 1v87A12 PRO 111 HB3 0.02 0.02 0.08 -0.04 2.02 2.09 1v87A12 PRO 111 HG2 0.03 0.03 0.12 -0.04 2.03 2.17 1v87A12 PRO 111 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 1v87A12 PRO 111 HD2 0.03 0.13 0.17 -0.04 3.68 3.96 1v87A12 PRO 111 HD3 0.03 0.10 0.15 -0.04 3.65 3.88 1v87A12 SER 112 H 0.02 0.26 0.19 -0.55 8.46 8.39 1v87A12 SER 112 HA 0.05 -0.02 0.32 -0.75 4.49 4.08 1v87A12 SER 112 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 1v87A12 SER 112 HB3 0.01 -0.01 0.13 -0.04 3.93 4.02 1v87A12 SER 113 H 0.05 0.09 0.24 -0.55 8.46 8.30 1v87A12 SER 113 HA 0.02 0.16 0.66 -0.75 4.49 4.58 1v87A12 SER 113 HB2 0.02 0.06 0.07 -0.04 3.95 4.06 1v87A12 SER 113 HB3 0.04 -0.04 0.16 -0.04 3.93 4.04 1v87A12 GLY 114 H 0.08 0.03 0.01 -0.55 8.43 8.01 1v87A12 GLY 114 HA2 0.10 0.03 0.15 -0.51 4.01 3.79 1v87A12 GLY 114 HA3 0.05 0.20 0.31 -0.51 4.01 4.06