============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 53 0.900 3.944 12.393 7.857 -99.200 -91.000 HIS 62 0.900 5.194 9.261 7.353 -99.200 -91.000 PHE 63 1.000 -0.310 5.909 1.107 -99.200 -91.000 PHE 72 1.000 8.646 -10.068 -0.357 -99.200 -91.000 HIS 81 0.900 11.284 -2.607 3.723 -99.200 -91.000 HIS 85 0.900 11.094 0.800 -1.385 -99.200 -91.000 HIS 97 0.900 7.481 11.793 3.575 -99.200 -91.000 TRP 109 1.040 -1.036 -13.206 6.953 -99.200 -91.000 TRP6 109 1.020 -1.009 -10.891 7.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v60A13 GLY 6 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 1v60A13 GLY 6 HA3 0.00 -0.11 0.19 -0.51 4.01 3.58 1v60A13 SER 7 H 0.00 -0.01 0.07 -0.55 8.46 7.97 1v60A13 SER 7 HA 0.00 -0.06 0.37 -0.75 4.49 4.05 1v60A13 SER 7 HB2 0.00 0.18 -0.43 -0.04 3.95 3.66 1v60A13 SER 7 HB3 0.00 0.01 0.01 -0.04 3.93 3.92 1v60A13 SER 8 H 0.00 0.01 0.11 -0.55 8.46 8.03 1v60A13 SER 8 HA 0.00 0.19 0.58 -0.75 4.49 4.51 1v60A13 SER 8 HB2 0.00 -0.09 -0.05 -0.04 3.95 3.78 1v60A13 SER 8 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.83 1v60A13 GLY 9 H 0.00 0.23 0.25 -0.55 8.43 8.35 1v60A13 GLY 9 HA2 0.00 0.03 0.33 -0.51 4.01 3.85 1v60A13 GLY 9 HA3 0.00 0.19 0.68 -0.51 4.01 4.37 1v60A13 SER 10 H 0.00 0.23 0.21 -0.55 8.46 8.36 1v60A13 SER 10 HA 0.00 0.20 0.96 -0.75 4.49 4.90 1v60A13 SER 10 HB2 0.00 0.04 0.16 -0.04 3.95 4.11 1v60A13 SER 10 HB3 0.00 0.00 -0.04 -0.04 3.93 3.85 1v60A13 SER 11 H 0.00 0.20 0.21 -0.55 8.46 8.32 1v60A13 SER 11 HA 0.00 0.26 0.96 -0.75 4.49 4.95 1v60A13 SER 11 HB2 0.00 -0.02 -0.05 -0.04 3.95 3.85 1v60A13 SER 11 HB3 0.00 -0.00 -0.02 -0.04 3.93 3.86 1v60A13 GLY 12 H 0.00 0.12 0.11 -0.55 8.43 8.11 1v60A13 GLY 12 HA2 0.00 -0.05 0.36 -0.51 4.01 3.81 1v60A13 GLY 12 HA3 0.00 0.25 0.84 -0.51 4.01 4.59 1v60A13 MET 13 H 0.00 0.07 0.08 -0.55 8.47 8.07 1v60A13 MET 13 HA 0.00 0.14 0.43 -0.75 4.52 4.34 1v60A13 MET 13 HB2 0.00 0.10 -0.35 -0.04 2.15 1.86 1v60A13 MET 13 HB3 0.00 -0.12 -0.04 -0.04 2.03 1.83 1v60A13 MET 13 HG2 0.00 0.04 -0.10 -0.04 2.63 2.53 1v60A13 MET 13 HG3 0.00 0.06 0.06 -0.04 2.56 2.64 1v60A13 MET 13 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1v60A13 ALA 14 H 0.00 0.04 0.12 -0.55 8.40 8.02 1v60A13 ALA 14 HA 0.00 0.02 0.43 -0.75 4.34 4.03 1v60A13 ALA 14 HB3 0.00 0.07 0.01 -0.04 1.41 1.44 1v60A13 THR 15 H 0.00 0.09 0.11 -0.55 8.28 7.94 1v60A13 THR 15 HA 0.00 0.23 0.89 -0.75 4.39 4.76 1v60A13 THR 15 HB 0.00 0.01 -0.13 -0.04 4.32 4.16 1v60A13 THR 15 HG23 0.00 0.02 -0.14 -0.04 1.22 1.06 1v60A13 ARG 16 H 0.00 0.01 0.16 -0.55 8.46 8.07 1v60A13 ARG 16 HA 0.00 0.24 1.03 -0.75 4.34 4.85 1v60A13 ARG 16 HB2 0.00 -0.10 0.15 -0.04 1.90 1.91 1v60A13 ARG 16 HB3 0.00 0.13 0.00 -0.04 1.80 1.89 1v60A13 ARG 16 HG2 0.00 0.06 -0.03 -0.04 1.67 1.66 1v60A13 ARG 16 HG3 0.00 -0.01 -0.13 -0.04 1.67 1.49 1v60A13 ARG 16 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 1v60A13 ARG 16 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 1v60A13 SER 17 H 0.00 -0.06 0.14 -0.55 8.46 8.00 1v60A13 SER 17 HA 0.00 -0.02 0.37 -0.75 4.49 4.09 1v60A13 SER 17 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 1v60A13 SER 17 HB3 0.00 -0.10 -0.20 -0.04 3.93 3.59 1v60A13 CYS 18 H 0.00 0.14 0.19 -0.55 8.50 8.28 1v60A13 CYS 18 HA 0.00 0.27 0.91 -0.75 4.58 5.01 1v60A13 CYS 18 HB2 0.00 -0.05 -0.02 -0.04 2.97 2.86 1v60A13 CYS 18 HB3 0.00 0.05 -0.01 -0.04 2.97 2.98 1v60A13 VAL 19 H 0.00 0.20 0.12 -0.55 8.24 8.02 1v60A13 VAL 19 HA 0.00 0.12 0.96 -0.75 4.13 4.45 1v60A13 VAL 19 HB 0.00 -0.01 0.14 -0.04 2.12 2.21 1v60A13 VAL 19 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1v60A13 VAL 19 HG23 0.00 -0.00 -0.15 -0.04 0.95 0.76 1v60A13 SER 20 H 0.00 0.11 0.11 -0.55 8.46 8.13 1v60A13 SER 20 HA 0.00 0.01 0.28 -0.75 4.49 4.03 1v60A13 SER 20 HB2 0.00 -0.05 0.09 -0.04 3.95 3.95 1v60A13 SER 20 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 1v60A13 ARG 21 H 0.00 0.05 0.15 -0.55 8.46 8.11 1v60A13 ARG 21 HA 0.01 0.19 0.53 -0.75 4.34 4.32 1v60A13 ARG 21 HB2 0.01 -0.05 0.14 -0.04 1.90 1.95 1v60A13 ARG 21 HB3 0.01 -0.03 -0.05 -0.04 1.80 1.69 1v60A13 ARG 21 HG2 0.01 0.08 0.03 -0.04 1.67 1.74 1v60A13 ARG 21 HG3 0.00 -0.01 0.04 -0.04 1.67 1.66 1v60A13 ARG 21 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 1v60A13 ARG 21 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1v60A13 GLY 22 H 0.01 0.11 -0.01 -0.55 8.43 7.99 1v60A13 GLY 22 HA2 0.01 0.05 0.21 -0.51 4.01 3.77 1v60A13 GLY 22 HA3 0.01 0.15 0.74 -0.51 4.01 4.40 1v60A13 SER 23 H 0.01 0.17 -0.11 -0.55 8.46 7.99 1v60A13 SER 23 HA 0.01 0.09 0.42 -0.75 4.49 4.26 1v60A13 SER 23 HB2 0.01 0.15 -0.15 -0.04 3.95 3.92 1v60A13 SER 23 HB3 0.01 -0.02 0.07 -0.04 3.93 3.94 1v60A13 ALA 24 H 0.01 0.15 -0.02 -0.55 8.40 7.99 1v60A13 ALA 24 HA 0.01 0.12 0.72 -0.75 4.34 4.44 1v60A13 ALA 24 HB3 0.01 0.03 -0.19 -0.04 1.41 1.22 1v60A13 GLY 25 H 0.01 0.19 0.20 -0.55 8.43 8.28 1v60A13 GLY 25 HA2 0.01 0.05 0.30 -0.51 4.01 3.87 1v60A13 GLY 25 HA3 0.01 -0.00 0.43 -0.51 4.01 3.94 1v60A13 SER 26 H 0.01 0.13 0.12 -0.55 8.46 8.17 1v60A13 SER 26 HA 0.00 0.23 0.87 -0.75 4.49 4.83 1v60A13 SER 26 HB2 -0.00 0.02 0.11 -0.04 3.95 4.04 1v60A13 SER 26 HB3 0.00 0.00 0.08 -0.04 3.93 3.97 1v60A13 ALA 27 H 0.01 0.10 -0.23 -0.55 8.40 7.73 1v60A13 ALA 27 HA 0.01 0.05 0.21 -0.75 4.34 3.86 1v60A13 ALA 27 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 1v60A13 ALA 28 H 0.02 0.28 0.19 -0.55 8.40 8.35 1v60A13 ALA 28 HA 0.03 0.14 0.87 -0.75 4.34 4.63 1v60A13 ALA 28 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1v60A13 ALA 29 H 0.05 0.10 0.15 -0.55 8.40 8.15 1v60A13 ALA 29 HA 0.14 0.02 0.35 -0.75 4.34 4.10 1v60A13 ALA 29 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 1v60A13 GLY 30 H 0.06 0.00 0.17 -0.55 8.43 8.12 1v60A13 GLY 30 HA2 0.04 0.28 0.65 -0.51 4.01 4.47 1v60A13 GLY 30 HA3 0.06 0.04 0.36 -0.51 4.01 3.97 1v60A13 PRO 31 HA -0.00 0.16 0.53 -0.51 4.44 4.61 1v60A13 PRO 31 HB2 0.00 0.08 -0.01 -0.04 2.28 2.31 1v60A13 PRO 31 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1v60A13 PRO 31 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 1v60A13 PRO 31 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 1v60A13 PRO 31 HD2 0.03 0.06 0.22 -0.04 3.68 3.96 1v60A13 PRO 31 HD3 0.02 0.22 0.22 -0.04 3.65 4.07 1v60A13 VAL 32 H 0.01 0.11 -0.11 -0.55 8.24 7.71 1v60A13 VAL 32 HA -0.03 0.20 0.53 -0.75 4.13 4.08 1v60A13 VAL 32 HB 0.03 -0.08 0.11 -0.04 2.12 2.14 1v60A13 VAL 32 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.80 1v60A13 VAL 32 HG23 0.02 0.03 -0.00 -0.04 0.95 0.95 1v60A13 GLU 33 H -0.06 0.09 -0.08 -0.55 8.60 8.01 1v60A13 GLU 33 HA -0.43 0.09 0.26 -0.75 4.29 3.46 1v60A13 GLU 33 HB2 -0.16 0.07 0.05 -0.04 2.09 2.01 1v60A13 GLU 33 HB3 -0.02 -0.16 0.09 -0.04 1.99 1.86 1v60A13 GLU 33 HG2 -0.21 -0.01 -0.21 -0.04 2.34 1.88 1v60A13 GLU 33 HG3 -0.51 0.05 -0.16 -0.04 2.34 1.68 1v60A13 ALA 34 H -0.04 0.31 -0.25 -0.55 8.40 7.87 1v60A13 ALA 34 HA -0.04 0.01 0.31 -0.75 4.34 3.86 1v60A13 ALA 34 HB3 -0.02 0.06 0.06 -0.04 1.41 1.48 1v60A13 ALA 35 H -0.05 0.28 -0.51 -0.55 8.40 7.57 1v60A13 ALA 35 HA -0.04 -0.00 0.34 -0.75 4.34 3.89 1v60A13 ALA 35 HB3 -0.04 0.04 0.13 -0.04 1.41 1.50 1v60A13 ILE 36 H -0.11 0.60 -0.04 -0.55 8.25 8.15 1v60A13 ILE 36 HA -0.08 -0.01 0.31 -0.75 4.18 3.64 1v60A13 ILE 36 HB -0.20 0.13 0.16 -0.04 1.89 1.93 1v60A13 ILE 36 HG12 -0.13 -0.03 -0.03 -0.04 1.49 1.26 1v60A13 ILE 36 HG13 -0.18 0.20 -0.20 -0.04 1.21 0.99 1v60A13 ILE 36 HG23 -0.13 -0.02 -0.16 -0.04 0.93 0.57 1v60A13 ILE 36 HD13 -0.35 -0.03 -0.12 -0.04 0.88 0.34 1v60A13 ARG 37 H -0.09 0.51 -0.17 -0.55 8.46 8.16 1v60A13 ARG 37 HA -0.05 -0.02 0.34 -0.75 4.34 3.85 1v60A13 ARG 37 HB2 -0.06 -0.05 -0.01 -0.04 1.90 1.73 1v60A13 ARG 37 HB3 -0.05 0.05 0.11 -0.04 1.80 1.87 1v60A13 ARG 37 HG2 -0.04 -0.07 -0.15 -0.04 1.67 1.37 1v60A13 ARG 37 HG3 -0.04 -0.02 -0.21 -0.04 1.67 1.35 1v60A13 ARG 37 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1v60A13 ARG 37 HD3 -0.03 -0.00 -0.14 -0.04 3.22 3.00 1v60A13 ALA 38 H -0.04 0.79 0.13 -0.55 8.40 8.74 1v60A13 ALA 38 HA -0.03 -0.04 0.33 -0.75 4.34 3.85 1v60A13 ALA 38 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1v60A13 LYS 39 H -0.04 0.81 -0.65 -0.55 8.42 7.99 1v60A13 LYS 39 HA -0.02 0.01 0.49 -0.75 4.32 4.05 1v60A13 LYS 39 HB2 -0.03 0.20 0.17 -0.04 1.87 2.17 1v60A13 LYS 39 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.65 1v60A13 LYS 39 HG2 -0.03 -0.07 -0.04 -0.04 1.46 1.28 1v60A13 LYS 39 HG3 -0.03 -0.10 -0.18 -0.04 1.46 1.11 1v60A13 LYS 39 HD2 -0.02 0.07 -0.02 -0.04 1.69 1.68 1v60A13 LYS 39 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.60 1v60A13 LYS 39 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1v60A13 LYS 39 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1v60A13 LEU 40 H -0.03 0.64 0.22 -0.55 8.37 8.66 1v60A13 LEU 40 HA -0.00 -0.01 0.30 -0.75 4.35 3.88 1v60A13 LEU 40 HB2 -0.02 0.06 0.09 -0.04 1.64 1.72 1v60A13 LEU 40 HB3 0.01 -0.10 0.03 -0.04 1.64 1.54 1v60A13 LEU 40 HG -0.02 0.21 0.13 -0.04 1.64 1.92 1v60A13 LEU 40 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 1v60A13 LEU 40 HD23 0.03 -0.00 0.02 -0.04 0.89 0.90 1v60A13 GLU 41 H -0.03 0.77 -0.79 -0.55 8.60 8.00 1v60A13 GLU 41 HA -0.03 -0.05 0.44 -0.75 4.29 3.89 1v60A13 GLU 41 HB2 -0.03 0.19 0.05 -0.04 2.09 2.26 1v60A13 GLU 41 HB3 -0.03 -0.03 -0.02 -0.04 1.99 1.87 1v60A13 GLU 41 HG2 -0.04 -0.06 -0.03 -0.04 2.34 2.17 1v60A13 GLU 41 HG3 -0.04 -0.01 -0.30 -0.04 2.34 1.95 1v60A13 GLN 42 H -0.02 0.70 0.09 -0.55 8.47 8.70 1v60A13 GLN 42 HA -0.02 0.16 0.91 -0.75 4.36 4.65 1v60A13 GLN 42 HB2 -0.02 -0.06 0.16 -0.04 2.15 2.19 1v60A13 GLN 42 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.01 1v60A13 GLN 42 HG2 -0.02 0.31 0.32 -0.04 2.40 2.97 1v60A13 GLN 42 HG3 -0.02 0.01 -0.10 -0.04 2.39 2.24 1v60A13 GLN 42 HE21 -0.01 0.01 -0.04 -0.04 6.97 6.89 1v60A13 GLN 42 HE22 -0.01 -0.05 -0.01 -0.04 7.69 7.58 1v60A13 ALA 43 H -0.02 0.35 -0.11 -0.55 8.40 8.07 1v60A13 ALA 43 HA -0.01 0.17 0.77 -0.75 4.34 4.51 1v60A13 ALA 43 HB3 -0.00 0.00 -0.14 -0.04 1.41 1.23 1v60A13 LEU 44 H -0.03 0.06 -0.34 -0.55 8.37 7.51 1v60A13 LEU 44 HA -0.06 0.08 0.58 -0.75 4.35 4.20 1v60A13 LEU 44 HB2 -0.02 0.18 0.06 -0.04 1.64 1.83 1v60A13 LEU 44 HB3 -0.07 -0.17 -0.05 -0.04 1.64 1.31 1v60A13 LEU 44 HG 0.01 0.04 -0.71 -0.04 1.64 0.93 1v60A13 LEU 44 HD13 0.13 -0.05 -0.10 -0.04 0.93 0.86 1v60A13 LEU 44 HD23 -0.06 0.02 0.05 -0.04 0.89 0.86 1v60A13 SER 45 H -0.04 0.32 0.17 -0.55 8.46 8.38 1v60A13 SER 45 HA -0.04 0.16 0.54 -0.75 4.49 4.39 1v60A13 SER 45 HB2 -0.04 -0.09 -0.27 -0.04 3.95 3.52 1v60A13 SER 45 HB3 -0.04 -0.04 0.32 -0.04 3.93 4.13 1v60A13 PRO 46 HA -0.08 0.06 0.47 -0.51 4.44 4.39 1v60A13 PRO 46 HB2 -0.11 -0.15 -0.11 -0.04 2.28 1.87 1v60A13 PRO 46 HB3 -0.05 -0.09 -0.43 -0.04 2.02 1.42 1v60A13 PRO 46 HG2 -0.07 0.02 -0.20 -0.04 2.03 1.74 1v60A13 PRO 46 HG3 -0.02 0.01 -0.10 -0.04 2.03 1.88 1v60A13 PRO 46 HD2 -0.05 0.12 0.10 -0.04 3.68 3.80 1v60A13 PRO 46 HD3 -0.04 0.13 0.06 -0.04 3.65 3.76 1v60A13 GLU 47 H -0.11 0.98 0.44 -0.55 8.60 9.35 1v60A13 GLU 47 HA -0.08 0.19 0.70 -0.75 4.29 4.34 1v60A13 GLU 47 HB2 -0.12 -0.03 0.08 -0.04 2.09 1.98 1v60A13 GLU 47 HB3 -0.06 -0.00 0.11 -0.04 1.99 2.00 1v60A13 GLU 47 HG2 -0.06 -0.01 0.03 -0.04 2.34 2.26 1v60A13 GLU 47 HG3 -0.03 -0.09 0.06 -0.04 2.34 2.23 1v60A13 VAL 48 H -0.25 0.08 -0.04 -0.55 8.24 7.48 1v60A13 VAL 48 HA -0.25 0.15 0.63 -0.75 4.13 3.90 1v60A13 VAL 48 HB -1.22 -0.07 0.03 -0.04 2.12 0.82 1v60A13 VAL 48 HG13 -0.73 0.02 -0.11 -0.04 0.97 0.11 1v60A13 VAL 48 HG23 -0.48 0.04 -0.29 -0.04 0.95 0.17 1v60A13 LEU 49 H -0.15 0.25 -0.04 -0.55 8.37 7.89 1v60A13 LEU 49 HA -0.14 0.42 1.11 -0.75 4.35 4.99 1v60A13 LEU 49 HB2 -0.09 0.01 -0.08 -0.04 1.64 1.44 1v60A13 LEU 49 HB3 -0.06 -0.00 0.06 -0.04 1.64 1.60 1v60A13 LEU 49 HG -0.05 -0.08 -0.05 -0.04 1.64 1.41 1v60A13 LEU 49 HD13 -0.04 0.04 -0.25 -0.04 0.93 0.64 1v60A13 LEU 49 HD23 -0.05 -0.01 -0.22 -0.04 0.89 0.57 1v60A13 GLU 50 H -0.11 0.63 0.23 -0.55 8.60 8.81 1v60A13 GLU 50 HA -0.02 0.20 0.99 -0.75 4.29 4.71 1v60A13 GLU 50 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1v60A13 GLU 50 HB3 0.04 0.01 -0.04 -0.04 1.99 1.96 1v60A13 GLU 50 HG2 -0.05 -0.05 -0.30 -0.04 2.34 1.90 1v60A13 GLU 50 HG3 0.07 0.04 -0.07 -0.04 2.34 2.34 1v60A13 LEU 51 H 0.01 0.30 0.19 -0.55 8.37 8.32 1v60A13 LEU 51 HA 0.03 0.36 0.83 -0.75 4.35 4.81 1v60A13 LEU 51 HB2 -0.04 0.03 -0.24 -0.04 1.64 1.35 1v60A13 LEU 51 HB3 -0.03 -0.02 -0.05 -0.04 1.64 1.50 1v60A13 LEU 51 HG -0.07 -0.06 -0.24 -0.04 1.64 1.23 1v60A13 LEU 51 HD13 -0.04 0.03 -0.11 -0.04 0.93 0.77 1v60A13 LEU 51 HD23 -0.17 0.01 -0.11 -0.04 0.89 0.57 1v60A13 ARG 52 H 0.13 0.47 0.26 -0.55 8.46 8.76 1v60A13 ARG 52 HA 0.12 0.06 0.63 -0.75 4.34 4.40 1v60A13 ARG 52 HB2 0.08 0.00 -0.13 -0.04 1.90 1.81 1v60A13 ARG 52 HB3 0.08 0.12 -0.06 -0.04 1.80 1.90 1v60A13 ARG 52 HG2 0.05 0.01 0.03 -0.04 1.67 1.72 1v60A13 ARG 52 HG3 0.06 0.06 0.26 -0.04 1.67 2.01 1v60A13 ARG 52 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 1v60A13 ARG 52 HD3 0.05 -0.17 -0.51 -0.04 3.22 2.55 1v60A13 ASN 53 H 0.14 0.15 0.08 -0.55 8.53 8.35 1v60A13 ASN 53 HA -0.02 0.12 0.84 -0.75 4.76 4.94 1v60A13 ASN 53 HB2 0.24 -0.11 -0.04 -0.04 2.88 2.93 1v60A13 ASN 53 HB3 0.05 0.02 -0.08 -0.04 2.79 2.74 1v60A13 ASN 53 HD21 -0.06 -0.10 -0.07 -0.04 7.03 6.77 1v60A13 ASN 53 HD22 -0.24 0.05 -0.03 -0.04 7.74 7.48 1v60A13 GLU 54 H -0.15 0.16 0.17 -0.55 8.60 8.24 1v60A13 GLU 54 HA -0.01 0.19 0.97 -0.75 4.29 4.69 1v60A13 GLU 54 HB2 -0.01 -0.12 0.06 -0.04 2.09 1.97 1v60A13 GLU 54 HB3 -0.00 0.13 -0.00 -0.04 1.99 2.08 1v60A13 GLU 54 HG2 0.03 -0.14 -0.51 -0.04 2.34 1.69 1v60A13 GLU 54 HG3 0.03 0.02 -0.13 -0.04 2.34 2.22 1v60A13 SER 55 H -0.06 0.05 0.13 -0.55 8.46 8.04 1v60A13 SER 55 HA 0.05 -0.12 0.41 -0.75 4.49 4.08 1v60A13 SER 55 HB2 -0.07 0.08 0.12 -0.04 3.95 4.04 1v60A13 SER 55 HB3 -0.05 0.12 -0.35 -0.04 3.93 3.61 1v60A13 GLY 56 H 0.19 -0.02 0.07 -0.55 8.43 8.13 1v60A13 GLY 56 HA2 0.05 -0.01 0.38 -0.51 4.01 3.92 1v60A13 GLY 56 HA3 0.00 0.26 0.70 -0.51 4.01 4.46 1v60A13 GLY 57 H 0.04 0.21 0.08 -0.55 8.43 8.21 1v60A13 GLY 57 HA2 0.00 0.03 0.38 -0.51 4.01 3.91 1v60A13 GLY 57 HA3 -0.06 0.17 0.88 -0.51 4.01 4.49 1v60A13 HIS 58 H -0.34 0.12 -0.17 -0.55 8.41 7.47 1v60A13 HIS 58 HA -0.01 0.10 0.30 -0.75 4.63 4.26 1v60A13 HIS 58 HB2 -0.06 -0.06 0.06 -0.04 3.26 3.16 1v60A13 HIS 58 HB3 -0.08 0.06 0.07 -0.04 3.20 3.20 1v60A13 HIS 58 HD2 -0.15 -0.08 -0.26 -0.04 6.97 6.43 1v60A13 HIS 58 HE1 -0.44 -0.16 0.01 -0.04 7.75 7.12 1v60A13 ALA 59 H 0.06 0.13 0.05 -0.55 8.40 8.09 1v60A13 ALA 59 HA -0.00 0.25 0.87 -0.75 4.34 4.70 1v60A13 ALA 59 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 1v60A13 VAL 60 H -0.12 0.29 -0.22 -0.55 8.24 7.63 1v60A13 VAL 60 HA -0.16 0.24 0.94 -0.75 4.13 4.39 1v60A13 VAL 60 HB -0.31 0.11 0.05 -0.04 2.12 1.92 1v60A13 VAL 60 HG13 -0.57 -0.02 -0.22 -0.04 0.97 0.12 1v60A13 VAL 60 HG23 -0.56 -0.03 -0.12 -0.04 0.95 0.21 1v60A13 PRO 61 HA -0.05 0.08 0.50 -0.51 4.44 4.46 1v60A13 PRO 61 HB2 -0.05 0.07 0.07 -0.04 2.28 2.33 1v60A13 PRO 61 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.04 1v60A13 PRO 61 HG2 -0.07 0.09 0.03 -0.04 2.03 2.04 1v60A13 PRO 61 HG3 -0.06 0.03 0.07 -0.04 2.03 2.03 1v60A13 PRO 61 HD2 -0.14 0.06 0.18 -0.04 3.68 3.74 1v60A13 PRO 61 HD3 -0.10 0.17 0.22 -0.04 3.65 3.90 1v60A13 ALA 62 H -0.04 0.05 0.13 -0.55 8.40 8.00 1v60A13 ALA 62 HA -0.03 0.06 0.36 -0.75 4.34 3.97 1v60A13 ALA 62 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1v60A13 GLY 63 H -0.03 0.12 0.15 -0.55 8.43 8.12 1v60A13 GLY 63 HA2 -0.02 0.03 0.31 -0.51 4.01 3.81 1v60A13 GLY 63 HA3 -0.02 0.02 0.35 -0.51 4.01 3.85 1v60A13 SER 64 H -0.06 0.08 -0.15 -0.55 8.46 7.79 1v60A13 SER 64 HA -0.09 0.21 0.94 -0.75 4.49 4.79 1v60A13 SER 64 HB2 -0.23 -0.20 0.00 -0.04 3.95 3.49 1v60A13 SER 64 HB3 -0.15 0.32 -0.07 -0.04 3.93 3.99 1v60A13 GLU 65 H -0.08 0.26 0.03 -0.55 8.60 8.27 1v60A13 GLU 65 HA -0.25 0.23 0.88 -0.75 4.29 4.39 1v60A13 GLU 65 HB2 0.01 -0.06 0.10 -0.04 2.09 2.09 1v60A13 GLU 65 HB3 -0.04 0.06 -0.14 -0.04 1.99 1.84 1v60A13 GLU 65 HG2 0.04 0.07 -0.08 -0.04 2.34 2.33 1v60A13 GLU 65 HG3 0.03 0.06 -0.04 -0.04 2.34 2.35 1v60A13 THR 66 H -0.12 0.10 -0.10 -0.55 8.28 7.61 1v60A13 THR 66 HA 0.08 0.18 0.66 -0.75 4.39 4.56 1v60A13 THR 66 HB -0.73 0.04 0.17 -0.04 4.32 3.76 1v60A13 THR 66 HG23 -0.36 0.01 0.03 -0.04 1.22 0.87 1v60A13 HIS 67 H 0.18 -0.01 0.00 -0.55 8.41 8.03 1v60A13 HIS 67 HA 0.16 0.53 0.97 -0.75 4.63 5.53 1v60A13 HIS 67 HB2 0.07 -0.13 0.17 -0.04 3.26 3.33 1v60A13 HIS 67 HB3 -0.07 0.07 0.04 -0.04 3.20 3.19 1v60A13 HIS 67 HD2 -0.39 0.12 -0.02 -0.04 6.97 6.63 1v60A13 HIS 67 HE1 0.10 0.03 -0.06 -0.04 7.75 7.78 1v60A13 PHE 68 H 0.16 0.35 0.42 -0.55 8.34 8.71 1v60A13 PHE 68 HA 0.05 0.12 0.89 -0.75 4.62 4.93 1v60A13 PHE 68 HB2 0.04 0.05 -0.06 -0.04 3.15 3.14 1v60A13 PHE 68 HB3 0.02 -0.06 -0.01 -0.04 3.06 2.97 1v60A13 PHE 68 HD2 0.04 0.16 -0.18 -0.04 7.28 7.26 1v60A13 PHE 68 HE2 0.02 0.03 -0.10 -0.04 7.38 7.30 1v60A13 PHE 68 HZ 0.02 -0.10 -0.04 -0.04 7.32 7.16 1v60A13 ARG 69 H 0.29 0.29 0.15 -0.55 8.46 8.64 1v60A13 ARG 69 HA 0.07 0.19 0.76 -0.75 4.34 4.60 1v60A13 ARG 69 HB2 0.07 -0.04 -0.17 -0.04 1.90 1.72 1v60A13 ARG 69 HB3 0.07 -0.06 0.02 -0.04 1.80 1.79 1v60A13 ARG 69 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.63 1v60A13 ARG 69 HG3 0.03 0.05 0.26 -0.04 1.67 1.97 1v60A13 ARG 69 HD2 0.03 -0.07 -0.03 -0.04 3.22 3.10 1v60A13 ARG 69 HD3 0.03 0.21 0.09 -0.04 3.22 3.51 1v60A13 VAL 70 H 0.01 0.34 0.11 -0.55 8.24 8.15 1v60A13 VAL 70 HA 0.01 0.35 1.15 -0.75 4.13 4.88 1v60A13 VAL 70 HB -0.03 -0.08 -0.07 -0.04 2.12 1.90 1v60A13 VAL 70 HG13 -0.06 -0.05 -0.07 -0.04 0.97 0.75 1v60A13 VAL 70 HG23 -0.05 0.06 -0.06 -0.04 0.95 0.85 1v60A13 ALA 71 H -0.02 0.80 0.30 -0.55 8.40 8.93 1v60A13 ALA 71 HA 0.00 0.16 1.07 -0.75 4.34 4.83 1v60A13 ALA 71 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 1v60A13 VAL 72 H -0.04 0.50 0.26 -0.55 8.24 8.41 1v60A13 VAL 72 HA -0.07 0.16 0.94 -0.75 4.13 4.40 1v60A13 VAL 72 HB 0.02 -0.05 -0.01 -0.04 2.12 2.05 1v60A13 VAL 72 HG13 0.04 -0.02 0.02 -0.04 0.97 0.97 1v60A13 VAL 72 HG23 0.16 -0.03 -0.06 -0.04 0.95 0.98 1v60A13 VAL 73 H -0.12 0.14 0.06 -0.55 8.24 7.77 1v60A13 VAL 73 HA 0.01 0.20 0.74 -0.75 4.13 4.33 1v60A13 VAL 73 HB -0.46 -0.20 0.22 -0.04 2.12 1.64 1v60A13 VAL 73 HG13 -0.16 -0.02 -0.25 -0.04 0.97 0.50 1v60A13 VAL 73 HG23 -0.88 0.12 -0.25 -0.04 0.95 -0.11 1v60A13 SER 74 H 0.13 0.51 0.13 -0.55 8.46 8.69 1v60A13 SER 74 HA -0.06 0.20 0.95 -0.75 4.49 4.83 1v60A13 SER 74 HB2 -0.10 -0.00 -0.11 -0.04 3.95 3.70 1v60A13 SER 74 HB3 -0.31 -0.20 0.01 -0.04 3.93 3.39 1v60A13 SER 75 H -0.10 0.28 0.18 -0.55 8.46 8.28 1v60A13 SER 75 HA -0.02 0.09 0.60 -0.75 4.49 4.41 1v60A13 SER 75 HB2 -0.02 0.03 0.12 -0.04 3.95 4.04 1v60A13 SER 75 HB3 -0.03 0.02 0.12 -0.04 3.93 3.99 1v60A13 ARG 76 H -0.31 0.04 -0.22 -0.55 8.46 7.42 1v60A13 ARG 76 HA -0.21 0.11 0.32 -0.75 4.34 3.81 1v60A13 ARG 76 HB2 -1.15 -0.07 -0.00 -0.04 1.90 0.65 1v60A13 ARG 76 HB3 -0.57 0.04 -0.05 -0.04 1.80 1.19 1v60A13 ARG 76 HG2 -0.23 -0.06 0.06 -0.04 1.67 1.39 1v60A13 ARG 76 HG3 -0.30 0.07 0.03 -0.04 1.67 1.42 1v60A13 ARG 76 HD2 -0.12 0.08 0.02 -0.04 3.22 3.16 1v60A13 ARG 76 HD3 -0.16 0.03 0.02 -0.04 3.22 3.07 1v60A13 PHE 77 H -0.51 0.17 -0.47 -0.55 8.34 6.97 1v60A13 PHE 77 HA 0.01 0.14 0.57 -0.75 4.62 4.58 1v60A13 PHE 77 HB2 0.02 0.09 -0.04 -0.04 3.15 3.18 1v60A13 PHE 77 HB3 0.02 0.01 0.03 -0.04 3.06 3.08 1v60A13 PHE 77 HD2 0.01 0.22 -0.06 -0.04 7.28 7.41 1v60A13 PHE 77 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.31 1v60A13 PHE 77 HZ -0.01 0.02 -0.07 -0.04 7.32 7.22 1v60A13 GLU 78 H 0.01 0.51 -0.65 -0.55 8.60 7.93 1v60A13 GLU 78 HA 0.06 0.01 0.61 -0.75 4.29 4.22 1v60A13 GLU 78 HB2 -0.00 0.25 0.20 -0.04 2.09 2.49 1v60A13 GLU 78 HB3 0.01 -0.03 0.16 -0.04 1.99 2.09 1v60A13 GLU 78 HG2 0.03 -0.09 0.05 -0.04 2.34 2.29 1v60A13 GLU 78 HG3 0.00 -0.07 0.17 -0.04 2.34 2.40 1v60A13 GLY 79 H 0.07 0.34 0.11 -0.55 8.43 8.41 1v60A13 GLY 79 HA2 0.04 0.02 0.29 -0.51 4.01 3.85 1v60A13 GLY 79 HA3 0.03 0.10 0.56 -0.51 4.01 4.20 1v60A13 MET 80 H 0.09 0.05 -0.33 -0.55 8.47 7.74 1v60A13 MET 80 HA 0.05 0.18 0.59 -0.75 4.52 4.58 1v60A13 MET 80 HB2 0.17 -0.09 -0.02 -0.04 2.15 2.17 1v60A13 MET 80 HB3 0.12 -0.01 -0.01 -0.04 2.03 2.09 1v60A13 MET 80 HG2 0.05 0.06 -0.08 -0.04 2.63 2.62 1v60A13 MET 80 HG3 0.07 0.24 0.03 -0.04 2.56 2.86 1v60A13 MET 80 HE3 0.11 0.05 -0.11 -0.04 2.10 2.11 1v60A13 SER 81 H 0.04 0.06 0.13 -0.55 8.46 8.13 1v60A13 SER 81 HA 0.01 0.24 0.46 -0.75 4.49 4.44 1v60A13 SER 81 HB2 -0.00 0.13 0.16 -0.04 3.95 4.20 1v60A13 SER 81 HB3 0.01 0.04 0.18 -0.04 3.93 4.13 1v60A13 PRO 82 HA -0.07 0.18 0.54 -0.51 4.44 4.59 1v60A13 PRO 82 HB2 -0.13 0.05 0.03 -0.04 2.28 2.18 1v60A13 PRO 82 HB3 -0.07 0.10 0.13 -0.04 2.02 2.13 1v60A13 PRO 82 HG2 -0.06 0.04 0.10 -0.04 2.03 2.06 1v60A13 PRO 82 HG3 -0.04 0.11 0.10 -0.04 2.03 2.16 1v60A13 PRO 82 HD2 -0.03 0.02 0.25 -0.04 3.68 3.88 1v60A13 PRO 82 HD3 -0.02 0.23 0.24 -0.04 3.65 4.06 1v60A13 LEU 83 H -0.06 0.10 -0.07 -0.55 8.37 7.79 1v60A13 LEU 83 HA -0.14 0.19 0.60 -0.75 4.35 4.25 1v60A13 LEU 83 HB2 -0.04 -0.05 0.13 -0.04 1.64 1.64 1v60A13 LEU 83 HB3 -0.05 0.07 -0.03 -0.04 1.64 1.59 1v60A13 LEU 83 HG -0.05 0.05 0.01 -0.04 1.64 1.62 1v60A13 LEU 83 HD13 -0.10 0.02 -0.00 -0.04 0.93 0.80 1v60A13 LEU 83 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.76 1v60A13 GLN 84 H -0.01 0.06 -0.08 -0.55 8.47 7.90 1v60A13 GLN 84 HA 0.02 0.09 0.27 -0.75 4.36 3.99 1v60A13 GLN 84 HB2 0.06 -0.00 0.04 -0.04 2.15 2.20 1v60A13 GLN 84 HB3 0.07 0.09 -0.01 -0.04 2.02 2.14 1v60A13 GLN 84 HG2 0.02 0.07 0.04 -0.04 2.40 2.49 1v60A13 GLN 84 HG3 0.01 -0.10 0.09 -0.04 2.39 2.36 1v60A13 GLN 84 HE21 0.03 0.02 0.01 -0.04 6.97 7.00 1v60A13 GLN 84 HE22 0.02 0.06 0.02 -0.04 7.69 7.75 1v60A13 ARG 85 H 0.01 0.26 -0.67 -0.55 8.46 7.51 1v60A13 ARG 85 HA 0.07 0.03 0.28 -0.75 4.34 3.97 1v60A13 ARG 85 HB2 -0.04 0.13 0.07 -0.04 1.90 2.02 1v60A13 ARG 85 HB3 -0.32 -0.04 -0.01 -0.04 1.80 1.39 1v60A13 ARG 85 HG2 -0.35 -0.09 -0.03 -0.04 1.67 1.16 1v60A13 ARG 85 HG3 0.06 0.03 -0.05 -0.04 1.67 1.66 1v60A13 ARG 85 HD2 -0.05 -0.05 0.03 -0.04 3.22 3.12 1v60A13 ARG 85 HD3 -0.12 0.07 0.02 -0.04 3.22 3.15 1v60A13 HIS 86 H 0.11 0.36 -0.01 -0.55 8.41 8.32 1v60A13 HIS 86 HA -0.15 -0.03 0.37 -0.75 4.63 4.07 1v60A13 HIS 86 HB2 -0.24 0.09 0.19 -0.04 3.26 3.27 1v60A13 HIS 86 HB3 -0.50 -0.02 0.08 -0.04 3.20 2.72 1v60A13 HIS 86 HD2 -0.17 -0.10 0.08 -0.04 6.97 6.73 1v60A13 HIS 86 HE1 -0.04 -0.01 0.14 -0.04 7.75 7.80 1v60A13 ARG 87 H -0.02 0.68 -0.49 -0.55 8.46 8.08 1v60A13 ARG 87 HA -0.03 0.01 0.35 -0.75 4.34 3.92 1v60A13 ARG 87 HB2 -0.02 -0.03 -0.15 -0.04 1.90 1.67 1v60A13 ARG 87 HB3 0.03 0.10 0.05 -0.04 1.80 1.94 1v60A13 ARG 87 HG2 0.05 -0.02 -0.08 -0.04 1.67 1.57 1v60A13 ARG 87 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.58 1v60A13 ARG 87 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.07 1v60A13 ARG 87 HD3 0.03 0.03 -0.11 -0.04 3.22 3.13 1v60A13 LEU 88 H 0.10 0.78 -0.00 -0.55 8.37 8.69 1v60A13 LEU 88 HA 0.10 0.00 0.38 -0.75 4.35 4.07 1v60A13 LEU 88 HB2 0.36 0.22 0.28 -0.04 1.64 2.45 1v60A13 LEU 88 HB3 0.30 -0.06 -0.01 -0.04 1.64 1.83 1v60A13 LEU 88 HG 0.23 -0.07 -0.06 -0.04 1.64 1.70 1v60A13 LEU 88 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.91 1v60A13 LEU 88 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 1v60A13 VAL 89 H 0.10 0.37 -0.17 -0.55 8.24 8.00 1v60A13 VAL 89 HA 0.08 0.05 0.43 -0.75 4.13 3.94 1v60A13 VAL 89 HB 0.08 0.10 0.10 -0.04 2.12 2.36 1v60A13 VAL 89 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.83 1v60A13 VAL 89 HG23 0.05 0.00 -0.05 -0.04 0.95 0.92 1v60A13 HIS 90 H 0.25 0.71 -0.05 -0.55 8.41 8.79 1v60A13 HIS 90 HA 0.01 0.01 0.20 -0.75 4.63 4.09 1v60A13 HIS 90 HB2 0.04 0.03 0.16 -0.04 3.26 3.44 1v60A13 HIS 90 HB3 0.02 -0.04 -0.04 -0.04 3.20 3.11 1v60A13 HIS 90 HD2 0.03 0.00 -0.04 -0.04 6.97 6.92 1v60A13 HIS 90 HE1 -0.00 -0.02 0.05 -0.04 7.75 7.74 1v60A13 GLU 91 H 0.12 0.75 -0.47 -0.55 8.60 8.45 1v60A13 GLU 91 HA 0.06 -0.04 0.37 -0.75 4.29 3.92 1v60A13 GLU 91 HB2 0.07 0.21 0.17 -0.04 2.09 2.50 1v60A13 GLU 91 HB3 0.04 -0.02 -0.03 -0.04 1.99 1.93 1v60A13 GLU 91 HG2 0.04 -0.05 0.03 -0.04 2.34 2.32 1v60A13 GLU 91 HG3 0.05 -0.04 -0.05 -0.04 2.34 2.26 1v60A13 ALA 92 H 0.05 0.41 -0.10 -0.55 8.40 8.22 1v60A13 ALA 92 HA 0.01 0.04 0.49 -0.75 4.34 4.12 1v60A13 ALA 92 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 1v60A13 LEU 93 H 0.02 0.84 -0.12 -0.55 8.37 8.56 1v60A13 LEU 93 HA -0.02 0.15 0.91 -0.75 4.35 4.63 1v60A13 LEU 93 HB2 -0.04 0.05 0.08 -0.04 1.64 1.69 1v60A13 LEU 93 HB3 -0.06 -0.16 0.14 -0.04 1.64 1.51 1v60A13 LEU 93 HG -0.06 -0.07 0.02 -0.04 1.64 1.49 1v60A13 LEU 93 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1v60A13 LEU 93 HD23 -0.02 0.08 -0.26 -0.04 0.89 0.66 1v60A13 SER 94 H -0.00 0.30 -0.27 -0.55 8.46 7.94 1v60A13 SER 94 HA -0.02 0.10 0.61 -0.75 4.49 4.44 1v60A13 SER 94 HB2 0.03 0.14 0.13 -0.04 3.95 4.21 1v60A13 SER 94 HB3 0.01 -0.03 0.09 -0.04 3.93 3.96 1v60A13 GLU 95 H -0.01 0.11 -0.11 -0.55 8.60 8.05 1v60A13 GLU 95 HA -0.01 0.23 0.48 -0.75 4.29 4.24 1v60A13 GLU 95 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.09 1v60A13 GLU 95 HB3 -0.01 0.00 -0.04 -0.04 1.99 1.91 1v60A13 GLU 95 HG2 -0.00 0.09 0.05 -0.04 2.34 2.43 1v60A13 GLU 95 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1v60A13 GLU 96 H -0.04 0.10 -0.71 -0.55 8.60 7.41 1v60A13 GLU 96 HA -0.02 0.10 0.50 -0.75 4.29 4.12 1v60A13 GLU 96 HB2 -0.08 0.19 0.11 -0.04 2.09 2.27 1v60A13 GLU 96 HB3 -0.07 -0.06 -0.05 -0.04 1.99 1.77 1v60A13 GLU 96 HG2 -0.04 -0.05 -0.07 -0.04 2.34 2.13 1v60A13 GLU 96 HG3 -0.07 -0.00 -0.03 -0.04 2.34 2.19 1v60A13 LEU 97 H -0.12 0.36 0.01 -0.55 8.37 8.07 1v60A13 LEU 97 HA -0.05 0.03 0.25 -0.75 4.35 3.83 1v60A13 LEU 97 HB2 -0.30 0.08 0.09 -0.04 1.64 1.48 1v60A13 LEU 97 HB3 -0.19 0.01 0.01 -0.04 1.64 1.43 1v60A13 LEU 97 HG -1.25 -0.02 0.00 -0.04 1.64 0.34 1v60A13 LEU 97 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.66 1v60A13 LEU 97 HD23 -0.34 -0.01 0.01 -0.04 0.89 0.51 1v60A13 ALA 98 H -0.03 0.04 -1.10 -0.55 8.40 6.76 1v60A13 ALA 98 HA 0.02 0.16 0.83 -0.75 4.34 4.59 1v60A13 ALA 98 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 1v60A13 GLY 99 H 0.03 0.35 -0.44 -0.55 8.43 7.82 1v60A13 GLY 99 HA2 0.02 -0.05 0.33 -0.51 4.01 3.79 1v60A13 GLY 99 HA3 0.01 0.13 0.48 -0.51 4.01 4.13 1v60A13 PRO 100 HA 0.02 0.09 0.54 -0.51 4.44 4.58 1v60A13 PRO 100 HB2 0.07 -0.02 -0.02 -0.04 2.28 2.27 1v60A13 PRO 100 HB3 0.03 -0.00 0.07 -0.04 2.02 2.08 1v60A13 PRO 100 HG2 0.02 -0.07 0.10 -0.04 2.03 2.04 1v60A13 PRO 100 HG3 0.01 0.00 0.07 -0.04 2.03 2.07 1v60A13 PRO 100 HD2 0.01 0.39 0.28 -0.04 3.68 4.32 1v60A13 PRO 100 HD3 0.01 0.14 0.20 -0.04 3.65 3.96 1v60A13 VAL 101 H 0.06 0.19 -0.00 -0.55 8.24 7.93 1v60A13 VAL 101 HA 0.20 0.04 0.55 -0.75 4.13 4.16 1v60A13 VAL 101 HB 0.04 0.01 -0.32 -0.04 2.12 1.81 1v60A13 VAL 101 HG13 0.21 -0.03 -0.21 -0.04 0.97 0.90 1v60A13 VAL 101 HG23 0.06 -0.04 -0.10 -0.04 0.95 0.83 1v60A13 HIS 102 H 0.37 0.10 0.32 -0.55 8.41 8.67 1v60A13 HIS 102 HA 0.05 0.33 0.91 -0.75 4.63 5.17 1v60A13 HIS 102 HB2 0.06 -0.00 0.11 -0.04 3.26 3.39 1v60A13 HIS 102 HB3 0.05 0.11 0.01 -0.04 3.20 3.33 1v60A13 HIS 102 HD2 0.26 0.11 0.01 -0.04 6.97 7.30 1v60A13 HIS 102 HE1 0.03 -0.05 -0.06 -0.04 7.75 7.63 1v60A13 ALA 103 H 0.39 0.28 0.13 -0.55 8.40 8.65 1v60A13 ALA 103 HA 0.01 0.09 0.54 -0.75 4.34 4.22 1v60A13 ALA 103 HB3 -0.13 0.03 -0.04 -0.04 1.41 1.22 1v60A13 LEU 104 H 0.05 0.28 0.07 -0.55 8.37 8.22 1v60A13 LEU 104 HA 0.07 0.09 0.85 -0.75 4.35 4.61 1v60A13 LEU 104 HB2 0.20 0.04 -0.07 -0.04 1.64 1.76 1v60A13 LEU 104 HB3 0.06 0.01 -0.10 -0.04 1.64 1.57 1v60A13 LEU 104 HG 0.02 -0.02 -0.32 -0.04 1.64 1.27 1v60A13 LEU 104 HD13 0.07 0.03 -0.53 -0.04 0.93 0.46 1v60A13 LEU 104 HD23 -0.05 0.00 -0.15 -0.04 0.89 0.65 1v60A13 ALA 105 H -0.00 0.47 0.19 -0.55 8.40 8.51 1v60A13 ALA 105 HA 0.02 0.07 0.62 -0.75 4.34 4.30 1v60A13 ALA 105 HB3 -0.01 0.03 0.18 -0.04 1.41 1.57 1v60A13 ILE 106 H -0.13 0.24 0.31 -0.55 8.25 8.12 1v60A13 ILE 106 HA -0.11 0.03 0.63 -0.75 4.18 3.98 1v60A13 ILE 106 HB -0.87 -0.01 0.14 -0.04 1.89 1.10 1v60A13 ILE 106 HG12 -0.06 -0.08 -0.13 -0.04 1.49 1.18 1v60A13 ILE 106 HG13 -0.04 0.25 0.10 -0.04 1.21 1.47 1v60A13 ILE 106 HG23 -0.23 -0.03 -0.11 -0.04 0.93 0.53 1v60A13 ILE 106 HD13 0.10 -0.00 0.01 -0.04 0.88 0.94 1v60A13 GLN 107 H -0.08 0.33 0.20 -0.55 8.47 8.36 1v60A13 GLN 107 HA -0.02 0.19 1.02 -0.75 4.36 4.79 1v60A13 GLN 107 HB2 0.03 0.29 0.28 -0.04 2.15 2.70 1v60A13 GLN 107 HB3 0.05 -0.13 0.29 -0.04 2.02 2.19 1v60A13 GLN 107 HG2 0.10 0.00 -0.05 -0.04 2.40 2.41 1v60A13 GLN 107 HG3 0.04 0.04 0.02 -0.04 2.39 2.46 1v60A13 GLN 107 HE21 0.06 -0.07 -0.09 -0.04 6.97 6.83 1v60A13 GLN 107 HE22 0.04 0.15 -0.09 -0.04 7.69 7.74 1v60A13 ALA 108 H -0.10 0.25 0.04 -0.55 8.40 8.05 1v60A13 ALA 108 HA -0.33 0.11 0.84 -0.75 4.34 4.21 1v60A13 ALA 108 HB3 -0.73 -0.01 0.04 -0.04 1.41 0.67 1v60A13 LYS 109 H 0.08 0.46 0.30 -0.55 8.42 8.70 1v60A13 LYS 109 HA 0.11 0.19 0.88 -0.75 4.32 4.74 1v60A13 LYS 109 HB2 0.23 0.09 0.03 -0.04 1.87 2.19 1v60A13 LYS 109 HB3 0.21 -0.15 0.13 -0.04 1.79 1.94 1v60A13 LYS 109 HG2 0.08 0.06 -0.88 -0.04 1.46 0.68 1v60A13 LYS 109 HG3 0.18 0.05 -0.27 -0.04 1.46 1.38 1v60A13 LYS 109 HD2 0.19 0.03 -0.10 -0.04 1.69 1.77 1v60A13 LYS 109 HD3 0.10 -0.02 -0.04 -0.04 1.68 1.68 1v60A13 LYS 109 HE2 0.08 -0.04 -0.10 -0.04 2.99 2.88 1v60A13 LYS 109 HE3 0.14 0.03 -0.10 -0.04 2.99 3.02 1v60A13 THR 110 H 0.16 0.09 0.23 -0.55 8.28 8.21 1v60A13 THR 110 HA 0.13 0.58 0.94 -0.75 4.39 5.28 1v60A13 THR 110 HB 0.08 -0.08 0.08 -0.04 4.32 4.36 1v60A13 THR 110 HG23 0.12 0.01 -0.22 -0.04 1.22 1.09 1v60A13 PRO 111 HA 0.12 0.14 0.43 -0.51 4.44 4.62 1v60A13 PRO 111 HB2 0.04 0.10 0.03 -0.04 2.28 2.41 1v60A13 PRO 111 HB3 0.01 0.08 0.03 -0.04 2.02 2.09 1v60A13 PRO 111 HG2 0.02 0.10 -0.04 -0.04 2.03 2.06 1v60A13 PRO 111 HG3 -0.00 -0.00 -0.08 -0.04 2.03 1.90 1v60A13 PRO 111 HD2 0.05 0.12 0.06 -0.04 3.68 3.87 1v60A13 PRO 111 HD3 0.03 0.26 -0.53 -0.04 3.65 3.37 1v60A13 ALA 112 H 0.09 -0.05 -0.55 -0.55 8.40 7.35 1v60A13 ALA 112 HA 0.07 0.28 0.84 -0.75 4.34 4.78 1v60A13 ALA 112 HB3 0.05 0.03 -0.01 -0.04 1.41 1.44 1v60A13 GLN 113 H 0.13 0.01 -0.15 -0.55 8.47 7.91 1v60A13 GLN 113 HA 0.06 0.26 0.87 -0.75 4.36 4.79 1v60A13 GLN 113 HB2 0.13 -0.17 0.18 -0.04 2.15 2.25 1v60A13 GLN 113 HB3 0.08 0.11 0.06 -0.04 2.02 2.22 1v60A13 GLN 113 HG2 0.07 -0.12 -0.16 -0.04 2.40 2.15 1v60A13 GLN 113 HG3 0.07 0.03 0.04 -0.04 2.39 2.50 1v60A13 GLN 113 HE21 0.05 0.01 0.02 -0.04 6.97 7.01 1v60A13 GLN 113 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 1v60A13 TRP 114 H 0.29 0.52 0.13 -0.55 7.97 8.36 1v60A13 TRP 114 HA 0.02 0.18 0.19 -0.75 4.62 4.25 1v60A13 TRP 114 HB2 0.03 -0.00 0.02 -0.04 3.23 3.23 1v60A13 TRP 114 HB3 0.02 -0.04 0.01 -0.04 3.23 3.18 1v60A13 TRP 114 HD1 0.01 0.01 -0.26 -0.04 7.22 6.94 1v60A13 TRP 114 HE1 0.01 0.01 -0.06 -0.04 10.20 10.12 1v60A13 TRP 114 HE3 0.02 -0.04 -0.10 -0.04 7.59 7.44 1v60A13 TRP 114 HZ2 0.01 -0.06 0.01 -0.04 7.44 7.36 1v60A13 TRP 114 HZ3 0.01 -0.06 -0.16 -0.04 7.13 6.88 1v60A13 TRP 114 HH2 0.01 -0.13 -0.02 -0.04 7.19 7.01 1v60A13 ARG 115 H 0.16 -0.02 -0.78 -0.55 8.46 7.26 1v60A13 ARG 115 HA 0.02 0.08 0.25 -0.75 4.34 3.94 1v60A13 ARG 115 HB2 0.05 0.05 -0.15 -0.04 1.90 1.81 1v60A13 ARG 115 HB3 0.03 0.02 -0.10 -0.04 1.80 1.70 1v60A13 ARG 115 HG2 0.13 -0.02 -0.05 -0.04 1.67 1.69 1v60A13 ARG 115 HG3 0.13 0.16 -0.06 -0.04 1.67 1.87 1v60A13 ARG 115 HD2 0.06 0.02 0.05 -0.04 3.22 3.31 1v60A13 ARG 115 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.19 1v60A13 GLU 116 H -0.00 0.10 -0.44 -0.55 8.60 7.71 1v60A13 GLU 116 HA -0.04 0.02 0.37 -0.75 4.29 3.88 1v60A13 GLU 116 HB2 -0.01 0.07 0.19 -0.04 2.09 2.30 1v60A13 GLU 116 HB3 -0.03 -0.00 -0.03 -0.04 1.99 1.88 1v60A13 GLU 116 HG2 -0.02 -0.01 0.06 -0.04 2.34 2.33 1v60A13 GLU 116 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 1v60A13 ASN 117 H -0.14 0.34 -0.28 -0.55 8.53 7.90 1v60A13 ASN 117 HA -0.20 0.19 0.78 -0.75 4.76 4.77 1v60A13 ASN 117 HB2 -0.09 -0.02 -0.15 -0.04 2.88 2.57 1v60A13 ASN 117 HB3 -0.12 -0.02 0.15 -0.04 2.79 2.76 1v60A13 ASN 117 HD21 -0.06 -0.05 -0.00 -0.04 7.03 6.87 1v60A13 ASN 117 HD22 -0.07 -0.01 -0.00 -0.04 7.74 7.61 1v60A13 PRO 118 HA -2.59 0.02 0.49 -0.51 4.44 1.84 1v60A13 PRO 118 HB2 -0.74 -0.08 0.03 -0.04 2.28 1.44 1v60A13 PRO 118 HB3 -1.66 -0.00 0.03 -0.04 2.02 0.34 1v60A13 PRO 118 HG2 -0.29 -0.06 -0.02 -0.04 2.03 1.62 1v60A13 PRO 118 HG3 -0.29 0.04 0.02 -0.04 2.03 1.75 1v60A13 PRO 118 HD2 -0.29 0.01 0.07 -0.04 3.68 3.43 1v60A13 PRO 118 HD3 -0.29 0.31 -0.35 -0.04 3.65 3.28 1v60A13 GLN 119 H -0.41 0.03 -0.64 -0.55 8.47 6.90 1v60A13 GLN 119 HA -0.21 0.02 0.58 -0.75 4.36 4.01 1v60A13 GLN 119 HB2 -0.15 -0.03 0.03 -0.04 2.15 1.96 1v60A13 GLN 119 HB3 -0.14 -0.00 0.06 -0.04 2.02 1.89 1v60A13 GLN 119 HG2 -0.06 0.29 -0.16 -0.04 2.40 2.43 1v60A13 GLN 119 HG3 -0.06 -0.07 0.02 -0.04 2.39 2.24 1v60A13 GLN 119 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1v60A13 GLN 119 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 1v60A13 LEU 120 H -0.00 0.06 0.14 -0.55 8.37 8.02 1v60A13 LEU 120 HA 0.05 0.21 0.55 -0.75 4.35 4.41 1v60A13 LEU 120 HB2 0.15 -0.03 0.02 -0.04 1.64 1.73 1v60A13 LEU 120 HB3 0.13 -0.10 0.01 -0.04 1.64 1.63 1v60A13 LEU 120 HG 0.54 0.13 -0.17 -0.04 1.64 2.10 1v60A13 LEU 120 HD13 0.32 -0.01 -0.07 -0.04 0.93 1.14 1v60A13 LEU 120 HD23 0.31 0.01 -0.08 -0.04 0.89 1.09 1v60A13 ASP 121 H 0.06 0.17 -0.07 -0.55 8.40 8.02 1v60A13 ASP 121 HA 0.01 0.24 0.86 -0.75 4.63 4.99 1v60A13 ASP 121 HB2 0.02 -0.02 0.08 -0.04 2.71 2.75 1v60A13 ASP 121 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 1v60A13 ILE 122 H 0.03 0.15 -0.19 -0.55 8.25 7.68 1v60A13 ILE 122 HA 0.04 0.12 0.54 -0.75 4.18 4.12 1v60A13 ILE 122 HB 0.04 -0.03 0.08 -0.04 1.89 1.93 1v60A13 ILE 122 HG12 0.07 -0.07 -0.15 -0.04 1.49 1.29 1v60A13 ILE 122 HG13 0.06 0.02 -0.08 -0.04 1.21 1.17 1v60A13 ILE 122 HG23 0.04 0.01 -0.15 -0.04 0.93 0.79 1v60A13 ILE 122 HD13 0.07 0.00 -0.19 -0.04 0.88 0.72 1v60A13 SER 123 H 0.02 0.08 0.03 -0.55 8.46 8.04 1v60A13 SER 123 HA 0.01 0.29 0.97 -0.75 4.49 5.01 1v60A13 SER 123 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 1v60A13 SER 123 HB3 0.01 -0.12 0.08 -0.04 3.93 3.87 1v60A13 PRO 124 HA 0.00 0.11 0.43 -0.51 4.44 4.47 1v60A13 PRO 124 HB2 -0.00 0.04 -0.08 -0.04 2.28 2.19 1v60A13 PRO 124 HB3 -0.00 0.01 0.01 -0.04 2.02 2.00 1v60A13 PRO 124 HG2 -0.00 0.05 -0.02 -0.04 2.03 2.02 1v60A13 PRO 124 HG3 -0.00 0.04 -0.00 -0.04 2.03 2.02 1v60A13 PRO 124 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 1v60A13 PRO 124 HD3 0.00 0.29 0.16 -0.04 3.65 4.06 1v60A13 PRO 125 HA -0.00 0.08 0.48 -0.51 4.44 4.49 1v60A13 PRO 125 HB2 -0.00 0.00 0.19 -0.04 2.28 2.42 1v60A13 PRO 125 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1v60A13 PRO 125 HG2 -0.00 0.02 0.10 -0.04 2.03 2.11 1v60A13 PRO 125 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 1v60A13 PRO 125 HD2 -0.00 0.10 0.09 -0.04 3.68 3.83 1v60A13 PRO 125 HD3 -0.00 0.13 0.17 -0.04 3.65 3.90 1v60A13 CYS 126 H 0.00 0.55 0.06 -0.55 8.50 8.56 1v60A13 CYS 126 HA 0.00 -0.06 0.36 -0.75 4.58 4.13 1v60A13 CYS 126 HB2 0.00 -0.03 -0.06 -0.04 2.97 2.84 1v60A13 CYS 126 HB3 -0.00 0.24 0.05 -0.04 2.97 3.22 1v60A13 LEU 127 H 0.00 0.01 0.07 -0.55 8.37 7.90 1v60A13 LEU 127 HA 0.00 0.28 0.94 -0.75 4.35 4.82 1v60A13 LEU 127 HB2 0.00 0.09 -0.06 -0.04 1.64 1.63 1v60A13 LEU 127 HB3 0.00 -0.09 0.09 -0.04 1.64 1.60 1v60A13 LEU 127 HG 0.00 0.01 -0.28 -0.04 1.64 1.33 1v60A13 LEU 127 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 1v60A13 LEU 127 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1v60A13 GLY 128 H 0.00 0.07 0.07 -0.55 8.43 8.03 1v60A13 GLY 128 HA2 0.00 0.08 0.14 -0.51 4.01 3.73 1v60A13 GLY 128 HA3 0.00 0.23 0.47 -0.51 4.01 4.20