============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 22 0.900 -9.575 -14.013 17.808 -99.200 -91.000 PHE 28 1.000 7.391 -16.567 12.052 -99.200 -91.000 HIS 32 0.900 21.271 -23.039 18.161 -99.200 -91.000 PHE 33 1.000 11.154 -24.899 19.240 -99.200 -91.000 HIS 36 0.900 11.971 -30.916 10.862 -99.200 -91.000 PHE 61 1.000 0.037 -13.669 12.485 -99.200 -91.000 TYR 66 0.840 -11.067 -10.764 20.637 -99.200 -91.000 TYR 89 0.840 13.559 -12.096 17.883 -99.200 -91.000 PHE 106 1.000 12.477 -29.243 29.600 -99.200 -91.000 PHE 108 1.000 8.505 -21.197 22.902 -99.200 -91.000 TYR 109 0.840 11.555 -27.456 24.361 -99.200 -91.000 PHE 116 1.000 -2.404 -23.388 10.891 -99.200 -91.000 TYR 127 0.840 17.718 -19.197 26.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wcvA1 MET 1 HA 0.01 0.01 0.18 -0.75 4.52 3.96 2wcvA1 MET 1 HB2 0.00 -0.05 0.02 -0.04 2.15 2.09 2wcvA1 MET 1 HB3 0.00 -0.02 -0.17 -0.04 2.03 1.80 2wcvA1 MET 1 HG2 0.00 0.03 0.07 -0.04 2.63 2.69 2wcvA1 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.56 2wcvA1 MET 1 HE3 0.00 0.01 -0.05 -0.04 2.10 2.02 2wcvA1 LEU 2 H 0.01 0.31 0.10 -0.55 8.37 8.24 2wcvA1 LEU 2 HA 0.01 0.08 0.69 -0.75 4.35 4.37 2wcvA1 LEU 2 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.55 2wcvA1 LEU 2 HB3 0.01 0.06 0.02 -0.04 1.64 1.69 2wcvA1 LEU 2 HG 0.01 0.06 -0.37 -0.04 1.64 1.30 2wcvA1 LEU 2 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 2wcvA1 LEU 2 HD23 0.01 0.01 0.13 -0.04 0.89 1.00 2wcvA1 LYS 3 H 0.00 0.11 0.13 -0.55 8.42 8.12 2wcvA1 LYS 3 HA 0.00 0.05 0.49 -0.75 4.32 4.11 2wcvA1 LYS 3 HB2 0.00 0.02 0.09 -0.04 1.87 1.94 2wcvA1 LYS 3 HB3 0.00 0.00 0.07 -0.04 1.79 1.82 2wcvA1 LYS 3 HG2 0.00 0.01 0.03 -0.04 1.46 1.47 2wcvA1 LYS 3 HG3 0.00 -0.02 0.07 -0.04 1.46 1.47 2wcvA1 LYS 3 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 2wcvA1 LYS 3 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 2wcvA1 LYS 3 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 2wcvA1 LYS 3 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 2wcvA1 THR 4 H 0.00 0.10 0.14 -0.55 8.28 7.98 2wcvA1 THR 4 HA 0.00 -0.02 0.33 -0.75 4.39 3.95 2wcvA1 THR 4 HB 0.00 0.00 0.11 -0.04 4.32 4.39 2wcvA1 THR 4 HG23 0.00 -0.05 -0.22 -0.04 1.22 0.92 2wcvA1 ILE 5 H 0.00 0.31 -0.82 -0.55 8.25 7.19 2wcvA1 ILE 5 HA 0.01 0.18 0.91 -0.75 4.18 4.52 2wcvA1 ILE 5 HB 0.01 -0.02 -0.07 -0.04 1.89 1.77 2wcvA1 ILE 5 HG12 0.01 0.04 -0.10 -0.04 1.49 1.41 2wcvA1 ILE 5 HG13 0.01 0.03 -0.25 -0.04 1.21 0.95 2wcvA1 ILE 5 HG23 0.01 0.04 -0.12 -0.04 0.93 0.82 2wcvA1 ILE 5 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 2wcvA1 SER 6 H 0.00 0.23 0.14 -0.55 8.46 8.28 2wcvA1 SER 6 HA -0.00 0.08 0.40 -0.75 4.49 4.21 2wcvA1 SER 6 HB2 -0.01 0.14 0.19 -0.04 3.95 4.22 2wcvA1 SER 6 HB3 -0.01 0.05 0.18 -0.04 3.93 4.11 2wcvA1 PRO 7 HA 0.00 0.18 0.46 -0.51 4.44 4.58 2wcvA1 PRO 7 HB2 0.00 0.00 0.06 -0.04 2.28 2.30 2wcvA1 PRO 7 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2wcvA1 PRO 7 HG2 -0.00 -0.02 0.00 -0.04 2.03 1.98 2wcvA1 PRO 7 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2wcvA1 PRO 7 HD2 -0.00 0.03 0.22 -0.04 3.68 3.89 2wcvA1 PRO 7 HD3 -0.00 0.23 0.22 -0.04 3.65 4.05 2wcvA1 LEU 8 H -0.00 0.03 -0.51 -0.55 8.37 7.34 2wcvA1 LEU 8 HA 0.00 0.08 0.40 -0.75 4.35 4.08 2wcvA1 LEU 8 HB2 -0.01 0.01 -0.02 -0.04 1.64 1.58 2wcvA1 LEU 8 HB3 -0.01 -0.03 -0.10 -0.04 1.64 1.46 2wcvA1 LEU 8 HG -0.01 -0.03 -0.02 -0.04 1.64 1.54 2wcvA1 LEU 8 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 2wcvA1 LEU 8 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.75 2wcvA1 ILE 9 H 0.01 0.40 -0.37 -0.55 8.25 7.73 2wcvA1 ILE 9 HA 0.03 -0.01 0.56 -0.75 4.18 4.00 2wcvA1 ILE 9 HB 0.02 0.11 0.03 -0.04 1.89 2.01 2wcvA1 ILE 9 HG12 0.01 -0.05 -0.17 -0.04 1.49 1.24 2wcvA1 ILE 9 HG13 0.00 -0.09 -0.07 -0.04 1.21 1.01 2wcvA1 ILE 9 HG23 0.04 0.02 -0.19 -0.04 0.93 0.76 2wcvA1 ILE 9 HD13 0.01 0.06 -0.14 -0.04 0.88 0.76 2wcvA1 SER 10 H 0.03 0.07 0.14 -0.55 8.46 8.15 2wcvA1 SER 10 HA 0.02 0.25 0.43 -0.75 4.49 4.43 2wcvA1 SER 10 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 2wcvA1 SER 10 HB3 0.02 0.13 0.14 -0.04 3.93 4.18 2wcvA1 PRO 11 HA 0.02 0.15 0.40 -0.51 4.44 4.50 2wcvA1 PRO 11 HB2 0.02 -0.04 0.07 -0.04 2.28 2.28 2wcvA1 PRO 11 HB3 0.02 0.08 0.07 -0.04 2.02 2.15 2wcvA1 PRO 11 HG2 0.01 0.04 0.09 -0.04 2.03 2.14 2wcvA1 PRO 11 HG3 0.01 0.18 0.08 -0.04 2.03 2.27 2wcvA1 PRO 11 HD2 0.02 0.03 0.23 -0.04 3.68 3.91 2wcvA1 PRO 11 HD3 0.01 0.26 0.23 -0.04 3.65 4.11 2wcvA1 GLU 12 H 0.02 0.13 -0.19 -0.55 8.60 8.02 2wcvA1 GLU 12 HA 0.03 0.12 0.43 -0.75 4.29 4.12 2wcvA1 GLU 12 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 2wcvA1 GLU 12 HB3 0.02 -0.03 0.02 -0.04 1.99 1.97 2wcvA1 GLU 12 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 2wcvA1 GLU 12 HG3 0.03 0.00 -0.18 -0.04 2.34 2.16 2wcvA1 LEU 13 H 0.03 0.08 -0.29 -0.55 8.37 7.64 2wcvA1 LEU 13 HA 0.03 0.06 0.39 -0.75 4.35 4.07 2wcvA1 LEU 13 HB2 0.03 -0.05 0.05 -0.04 1.64 1.63 2wcvA1 LEU 13 HB3 0.04 0.10 0.05 -0.04 1.64 1.79 2wcvA1 LEU 13 HG 0.07 0.07 -0.23 -0.04 1.64 1.50 2wcvA1 LEU 13 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 2wcvA1 LEU 13 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.94 2wcvA1 LEU 14 H 0.03 0.58 -0.28 -0.55 8.37 8.16 2wcvA1 LEU 14 HA 0.04 0.03 0.29 -0.75 4.35 3.96 2wcvA1 LEU 14 HB2 0.03 0.10 -0.04 -0.04 1.64 1.69 2wcvA1 LEU 14 HB3 0.03 0.11 0.04 -0.04 1.64 1.77 2wcvA1 LEU 14 HG 0.02 -0.01 -0.11 -0.04 1.64 1.50 2wcvA1 LEU 14 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 2wcvA1 LEU 14 HD23 0.02 0.01 -0.09 -0.04 0.89 0.79 2wcvA1 LYS 15 H 0.04 0.41 -0.29 -0.55 8.42 8.02 2wcvA1 LYS 15 HA 0.03 0.04 0.38 -0.75 4.32 4.02 2wcvA1 LYS 15 HB2 0.03 0.02 0.10 -0.04 1.87 1.98 2wcvA1 LYS 15 HB3 0.05 0.10 0.17 -0.04 1.79 2.06 2wcvA1 LYS 15 HG2 0.07 0.01 -0.27 -0.04 1.46 1.23 2wcvA1 LYS 15 HG3 0.04 -0.02 -0.00 -0.04 1.46 1.44 2wcvA1 LYS 15 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 2wcvA1 LYS 15 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 2wcvA1 LYS 15 HE2 0.06 0.02 -0.06 -0.04 2.99 2.97 2wcvA1 LYS 15 HE3 0.04 0.00 -0.03 -0.04 2.99 2.96 2wcvA1 VAL 16 H 0.06 0.50 -0.15 -0.55 8.24 8.10 2wcvA1 VAL 16 HA 0.18 0.01 0.35 -0.75 4.13 3.92 2wcvA1 VAL 16 HB 0.07 0.04 0.14 -0.04 2.12 2.33 2wcvA1 VAL 16 HG13 0.20 -0.01 -0.26 -0.04 0.97 0.86 2wcvA1 VAL 16 HG23 0.14 0.02 -0.02 -0.04 0.95 1.05 2wcvA1 LEU 17 H 0.04 0.68 -0.13 -0.55 8.37 8.41 2wcvA1 LEU 17 HA 0.06 -0.03 0.33 -0.75 4.35 3.96 2wcvA1 LEU 17 HB2 0.07 0.10 0.05 -0.04 1.64 1.82 2wcvA1 LEU 17 HB3 0.19 0.01 -0.06 -0.04 1.64 1.73 2wcvA1 LEU 17 HG 0.05 0.07 -0.02 -0.04 1.64 1.70 2wcvA1 LEU 17 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.81 2wcvA1 LEU 17 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.73 2wcvA1 ALA 18 H 0.03 0.42 -0.30 -0.55 8.40 8.00 2wcvA1 ALA 18 HA -0.00 0.05 0.46 -0.75 4.34 4.10 2wcvA1 ALA 18 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 2wcvA1 GLU 19 H -0.01 0.40 -0.17 -0.55 8.60 8.27 2wcvA1 GLU 19 HA 0.01 0.01 0.50 -0.75 4.29 4.05 2wcvA1 GLU 19 HB2 0.12 0.06 0.06 -0.04 2.09 2.29 2wcvA1 GLU 19 HB3 0.18 -0.11 0.03 -0.04 1.99 2.05 2wcvA1 GLU 19 HG2 0.07 -0.07 -0.00 -0.04 2.34 2.29 2wcvA1 GLU 19 HG3 0.07 0.40 0.03 -0.04 2.34 2.79 2wcvA1 MET 20 H -0.26 0.34 -0.28 -0.55 8.47 7.73 2wcvA1 MET 20 HA -0.59 -0.10 0.46 -0.75 4.52 3.54 2wcvA1 MET 20 HB2 -0.14 0.23 0.11 -0.04 2.15 2.30 2wcvA1 MET 20 HB3 -0.20 -0.03 -0.01 -0.04 2.03 1.74 2wcvA1 MET 20 HG2 -1.24 -0.11 -0.03 -0.04 2.63 1.20 2wcvA1 MET 20 HG3 -1.00 0.24 -0.00 -0.04 2.56 1.76 2wcvA1 MET 20 HE3 0.11 -0.01 -0.31 -0.04 2.10 1.84 2wcvA1 GLY 21 H -0.12 0.02 0.18 -0.55 8.43 7.97 2wcvA1 GLY 21 HA2 -0.07 0.25 0.86 -0.51 4.01 4.54 2wcvA1 GLY 21 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.80 2wcvA1 HIS 22 H 0.03 0.08 0.12 -0.55 8.41 8.10 2wcvA1 HIS 22 HA -0.13 0.24 0.25 -0.75 4.63 4.24 2wcvA1 HIS 22 HB2 -0.15 0.01 0.04 -0.04 3.26 3.12 2wcvA1 HIS 22 HB3 -0.14 -0.05 0.12 -0.04 3.20 3.09 2wcvA1 HIS 22 HD2 -0.12 0.35 0.23 -0.04 6.97 7.38 2wcvA1 HIS 22 HE1 -1.79 -0.01 -0.02 -0.04 7.75 5.89 2wcvA1 GLY 23 H 0.04 0.76 0.32 -0.55 8.43 9.01 2wcvA1 GLY 23 HA2 -0.12 -0.05 0.36 -0.51 4.01 3.69 2wcvA1 GLY 23 HA3 -0.19 0.10 0.71 -0.51 4.01 4.12 2wcvA1 ASP 24 H -0.02 0.48 -0.22 -0.55 8.40 8.09 2wcvA1 ASP 24 HA 0.06 0.05 0.51 -0.75 4.63 4.49 2wcvA1 ASP 24 HB2 -0.07 0.14 0.17 -0.04 2.71 2.91 2wcvA1 ASP 24 HB3 -0.02 -0.02 0.04 -0.04 2.70 2.66 2wcvA1 GLU 25 H 0.10 0.12 0.30 -0.55 8.60 8.57 2wcvA1 GLU 25 HA 0.09 0.38 1.18 -0.75 4.29 5.19 2wcvA1 GLU 25 HB2 0.03 -0.06 0.11 -0.04 2.09 2.13 2wcvA1 GLU 25 HB3 0.01 -0.02 -0.06 -0.04 1.99 1.88 2wcvA1 GLU 25 HG2 0.04 0.03 -0.20 -0.04 2.34 2.17 2wcvA1 GLU 25 HG3 0.03 0.13 -0.12 -0.04 2.34 2.34 2wcvA1 ILE 26 H 0.05 0.76 0.41 -0.55 8.25 8.92 2wcvA1 ILE 26 HA -0.02 0.18 1.09 -0.75 4.18 4.67 2wcvA1 ILE 26 HB -0.04 0.03 -0.12 -0.04 1.89 1.72 2wcvA1 ILE 26 HG12 -0.60 -0.01 -0.22 -0.04 1.49 0.62 2wcvA1 ILE 26 HG13 -0.17 0.04 -0.03 -0.04 1.21 1.01 2wcvA1 ILE 26 HG23 -0.13 0.02 -0.04 -0.04 0.93 0.74 2wcvA1 ILE 26 HD13 -0.24 -0.01 -0.16 -0.04 0.88 0.44 2wcvA1 ILE 27 H -0.17 0.52 0.34 -0.55 8.25 8.39 2wcvA1 ILE 27 HA -0.03 0.31 1.21 -0.75 4.18 4.91 2wcvA1 ILE 27 HB -0.10 0.00 0.18 -0.04 1.89 1.93 2wcvA1 ILE 27 HG12 -0.07 0.00 -0.17 -0.04 1.49 1.22 2wcvA1 ILE 27 HG13 -0.06 -0.01 -0.28 -0.04 1.21 0.82 2wcvA1 ILE 27 HG23 -0.16 -0.03 -0.29 -0.04 0.93 0.40 2wcvA1 ILE 27 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.72 2wcvA1 PHE 28 H 0.12 0.75 0.32 -0.55 8.34 8.97 2wcvA1 PHE 28 HA -0.09 0.24 0.97 -0.75 4.62 4.99 2wcvA1 PHE 28 HB2 -0.14 0.01 0.26 -0.04 3.15 3.24 2wcvA1 PHE 28 HB3 -0.13 -0.06 0.13 -0.04 3.06 2.95 2wcvA1 PHE 28 HD2 -0.12 0.02 -0.05 -0.04 7.28 7.09 2wcvA1 PHE 28 HE2 -0.21 0.02 -0.13 -0.04 7.38 7.03 2wcvA1 PHE 28 HZ -0.21 0.05 -0.14 -0.04 7.32 6.98 2wcvA1 SER 29 H -0.08 0.56 0.17 -0.55 8.46 8.56 2wcvA1 SER 29 HA -0.15 0.05 0.82 -0.75 4.49 4.45 2wcvA1 SER 29 HB2 -0.35 -0.12 0.11 -0.04 3.95 3.54 2wcvA1 SER 29 HB3 -0.48 0.03 -0.06 -0.04 3.93 3.39 2wcvA1 ASP 30 H -0.02 0.00 0.09 -0.55 8.40 7.92 2wcvA1 ASP 30 HA -0.01 0.06 0.62 -0.75 4.63 4.55 2wcvA1 ASP 30 HB2 -0.06 0.29 0.12 -0.04 2.71 3.02 2wcvA1 ASP 30 HB3 0.02 -0.05 0.03 -0.04 2.70 2.66 2wcvA1 ALA 31 H -0.18 0.71 0.13 -0.55 8.40 8.51 2wcvA1 ALA 31 HA -0.07 0.18 0.37 -0.75 4.34 4.07 2wcvA1 ALA 31 HB3 -0.25 -0.02 0.02 -0.04 1.41 1.12 2wcvA1 HIS 32 H -0.22 -0.03 -0.44 -0.55 8.41 7.18 2wcvA1 HIS 32 HA 0.03 0.23 0.65 -0.75 4.63 4.78 2wcvA1 HIS 32 HB2 -0.00 -0.09 -0.04 -0.04 3.26 3.09 2wcvA1 HIS 32 HB3 -0.01 0.03 0.07 -0.04 3.20 3.24 2wcvA1 HIS 32 HD2 -0.00 0.08 -0.13 -0.04 6.97 6.88 2wcvA1 HIS 32 HE1 -0.02 0.21 0.02 -0.04 7.75 7.91 2wcvA1 PHE 33 H 0.21 0.29 -0.25 -0.55 8.34 8.03 2wcvA1 PHE 33 HA 0.08 0.09 0.39 -0.75 4.62 4.42 2wcvA1 PHE 33 HB2 0.03 -0.17 0.11 -0.04 3.15 3.07 2wcvA1 PHE 33 HB3 0.02 0.05 0.05 -0.04 3.06 3.14 2wcvA1 PHE 33 HD2 0.07 -0.08 -0.12 -0.04 7.28 7.12 2wcvA1 PHE 33 HE2 0.27 0.05 -0.14 -0.04 7.38 7.51 2wcvA1 PHE 33 HZ 0.42 0.08 -0.15 -0.04 7.32 7.63 2wcvA1 PRO 34 HA -0.12 0.12 0.47 -0.51 4.44 4.40 2wcvA1 PRO 34 HB2 -0.30 0.01 0.17 -0.04 2.28 2.11 2wcvA1 PRO 34 HB3 -0.22 0.07 0.10 -0.04 2.02 1.92 2wcvA1 PRO 34 HG2 -0.88 0.04 -0.01 -0.04 2.03 1.14 2wcvA1 PRO 34 HG3 -0.69 0.03 0.05 -0.04 2.03 1.38 2wcvA1 PRO 34 HD2 -0.76 0.01 0.15 -0.04 3.68 3.03 2wcvA1 PRO 34 HD3 -0.19 0.23 0.19 -0.04 3.65 3.84 2wcvA1 ALA 35 H -0.00 0.62 -0.43 -0.55 8.40 8.04 2wcvA1 ALA 35 HA 0.10 0.07 0.20 -0.75 4.34 3.96 2wcvA1 ALA 35 HB3 -0.00 0.01 -0.05 -0.04 1.41 1.32 2wcvA1 HIS 36 H -0.07 0.10 -0.15 -0.55 8.41 7.75 2wcvA1 HIS 36 HA 0.00 0.16 0.37 -0.75 4.63 4.41 2wcvA1 HIS 36 HB2 -0.02 -0.02 -0.01 -0.04 3.26 3.17 2wcvA1 HIS 36 HB3 -0.01 0.05 0.06 -0.04 3.20 3.26 2wcvA1 HIS 36 HD2 0.00 0.01 -0.01 -0.04 6.97 6.93 2wcvA1 HIS 36 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 2wcvA1 SER 37 H -0.04 0.30 -0.52 -0.55 8.46 7.65 2wcvA1 SER 37 HA -0.01 0.16 0.71 -0.75 4.49 4.60 2wcvA1 SER 37 HB2 -0.13 0.11 0.06 -0.04 3.95 3.96 2wcvA1 SER 37 HB3 -0.09 -0.01 0.01 -0.04 3.93 3.81 2wcvA1 MET 38 H -0.04 0.27 -0.16 -0.55 8.47 7.99 2wcvA1 MET 38 HA -0.02 0.00 0.38 -0.75 4.52 4.13 2wcvA1 MET 38 HB2 0.05 0.11 0.04 -0.04 2.15 2.31 2wcvA1 MET 38 HB3 0.07 0.06 -0.22 -0.04 2.03 1.90 2wcvA1 MET 38 HG2 -0.11 0.11 -0.05 -0.04 2.63 2.54 2wcvA1 MET 38 HG3 0.21 -0.09 -0.13 -0.04 2.56 2.52 2wcvA1 MET 38 HE3 -0.34 0.01 -0.15 -0.04 2.10 1.59 2wcvA1 GLY 39 H 0.01 0.14 -0.21 -0.55 8.43 7.82 2wcvA1 GLY 39 HA2 0.00 -0.07 0.26 -0.51 4.01 3.69 2wcvA1 GLY 39 HA3 0.00 0.25 0.92 -0.51 4.01 4.67 2wcvA1 PRO 40 HA -0.05 0.06 0.41 -0.51 4.44 4.34 2wcvA1 PRO 40 HB2 -0.01 -0.13 -0.24 -0.04 2.28 1.86 2wcvA1 PRO 40 HB3 -0.04 0.20 -0.24 -0.04 2.02 1.89 2wcvA1 PRO 40 HG2 0.02 0.06 -0.09 -0.04 2.03 1.99 2wcvA1 PRO 40 HG3 -0.01 0.19 -0.14 -0.04 2.03 2.03 2wcvA1 PRO 40 HD2 0.03 -0.08 -0.09 -0.04 3.68 3.50 2wcvA1 PRO 40 HD3 0.02 0.27 -0.30 -0.04 3.65 3.60 2wcvA1 GLN 41 H -0.08 0.20 0.16 -0.55 8.47 8.20 2wcvA1 GLN 41 HA -0.01 0.05 0.48 -0.75 4.36 4.13 2wcvA1 GLN 41 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 2wcvA1 GLN 41 HB3 -0.06 0.03 0.16 -0.04 2.02 2.10 2wcvA1 GLN 41 HG2 -0.10 0.19 0.27 -0.04 2.40 2.72 2wcvA1 GLN 41 HG3 -0.02 -0.12 -0.12 -0.04 2.39 2.09 2wcvA1 GLN 41 HE21 -0.13 -0.05 0.01 -0.04 6.97 6.77 2wcvA1 GLN 41 HE22 -0.39 0.36 0.12 -0.04 7.69 7.74 2wcvA1 VAL 42 H 0.02 0.15 0.20 -0.55 8.24 8.06 2wcvA1 VAL 42 HA -0.05 0.36 1.12 -0.75 4.13 4.81 2wcvA1 VAL 42 HB 0.00 -0.05 0.06 -0.04 2.12 2.09 2wcvA1 VAL 42 HG13 -0.28 -0.04 -0.22 -0.04 0.97 0.39 2wcvA1 VAL 42 HG23 -0.13 0.02 -0.30 -0.04 0.95 0.50 2wcvA1 ILE 43 H -0.05 0.69 0.38 -0.55 8.25 8.72 2wcvA1 ILE 43 HA 0.01 0.14 0.93 -0.75 4.18 4.51 2wcvA1 ILE 43 HB -0.04 -0.02 0.10 -0.04 1.89 1.88 2wcvA1 ILE 43 HG12 0.01 0.01 -0.12 -0.04 1.49 1.35 2wcvA1 ILE 43 HG13 -0.01 0.01 -0.34 -0.04 1.21 0.84 2wcvA1 ILE 43 HG23 0.01 -0.00 -0.15 -0.04 0.93 0.74 2wcvA1 ILE 43 HD13 0.01 -0.01 -0.20 -0.04 0.88 0.64 2wcvA1 ARG 44 H 0.03 0.16 0.14 -0.55 8.46 8.24 2wcvA1 ARG 44 HA 0.01 0.10 0.66 -0.75 4.34 4.36 2wcvA1 ARG 44 HB2 0.03 0.02 0.14 -0.04 1.90 2.05 2wcvA1 ARG 44 HB3 0.04 -0.06 0.09 -0.04 1.80 1.82 2wcvA1 ARG 44 HG2 0.08 0.02 0.05 -0.04 1.67 1.78 2wcvA1 ARG 44 HG3 0.07 0.02 0.04 -0.04 1.67 1.77 2wcvA1 ARG 44 HD2 0.07 -0.02 -0.09 -0.04 3.22 3.13 2wcvA1 ARG 44 HD3 0.29 0.03 -0.02 -0.04 3.22 3.47 2wcvA1 ALA 45 H 0.01 0.71 0.25 -0.55 8.40 8.83 2wcvA1 ALA 45 HA 0.02 0.18 0.71 -0.75 4.34 4.49 2wcvA1 ALA 45 HB3 0.04 -0.00 -0.07 -0.04 1.41 1.33 2wcvA1 ASP 46 H 0.02 0.10 -0.05 -0.55 8.40 7.92 2wcvA1 ASP 46 HA 0.01 0.02 0.21 -0.75 4.63 4.11 2wcvA1 ASP 46 HB2 0.01 0.03 0.05 -0.04 2.71 2.76 2wcvA1 ASP 46 HB3 0.01 0.02 0.02 -0.04 2.70 2.70 2wcvA1 GLY 47 H -0.00 0.09 0.17 -0.55 8.43 8.15 2wcvA1 GLY 47 HA2 0.00 0.00 0.39 -0.51 4.01 3.90 2wcvA1 GLY 47 HA3 0.00 0.18 0.56 -0.51 4.01 4.24 2wcvA1 LEU 48 H 0.00 0.43 -0.37 -0.55 8.37 7.89 2wcvA1 LEU 48 HA -0.00 0.16 0.85 -0.75 4.35 4.61 2wcvA1 LEU 48 HB2 0.01 0.22 0.10 -0.04 1.64 1.93 2wcvA1 LEU 48 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.58 2wcvA1 LEU 48 HG 0.00 0.05 -0.12 -0.04 1.64 1.53 2wcvA1 LEU 48 HD13 0.01 0.00 -0.00 -0.04 0.93 0.90 2wcvA1 LEU 48 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2wcvA1 LEU 49 H -0.01 0.18 0.16 -0.55 8.37 8.16 2wcvA1 LEU 49 HA 0.01 0.06 0.59 -0.75 4.35 4.25 2wcvA1 LEU 49 HB2 -0.01 0.02 0.13 -0.04 1.64 1.75 2wcvA1 LEU 49 HB3 0.02 -0.09 0.09 -0.04 1.64 1.62 2wcvA1 LEU 49 HG 0.02 -0.04 0.03 -0.04 1.64 1.61 2wcvA1 LEU 49 HD13 0.00 0.02 -0.11 -0.04 0.93 0.81 2wcvA1 LEU 49 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 2wcvA1 VAL 50 H 0.02 0.12 0.18 -0.55 8.24 8.01 2wcvA1 VAL 50 HA -0.11 0.14 0.42 -0.75 4.13 3.82 2wcvA1 VAL 50 HB -0.11 -0.09 0.16 -0.04 2.12 2.03 2wcvA1 VAL 50 HG13 -0.64 0.05 -0.11 -0.04 0.97 0.24 2wcvA1 VAL 50 HG23 0.03 0.05 -0.04 -0.04 0.95 0.96 2wcvA1 SER 51 H -0.06 0.04 -0.12 -0.55 8.46 7.78 2wcvA1 SER 51 HA -0.25 0.13 0.32 -0.75 4.49 3.93 2wcvA1 SER 51 HB2 -0.00 0.13 -0.03 -0.04 3.95 4.00 2wcvA1 SER 51 HB3 0.11 0.04 -0.06 -0.04 3.93 3.98 2wcvA1 ASP 52 H -0.07 0.05 -0.50 -0.55 8.40 7.33 2wcvA1 ASP 52 HA -0.06 0.10 0.41 -0.75 4.63 4.33 2wcvA1 ASP 52 HB2 -0.05 0.11 0.12 -0.04 2.71 2.85 2wcvA1 ASP 52 HB3 -0.04 0.05 0.03 -0.04 2.70 2.70 2wcvA1 LEU 53 H -0.14 0.33 -0.09 -0.55 8.37 7.92 2wcvA1 LEU 53 HA -0.12 0.05 0.41 -0.75 4.35 3.93 2wcvA1 LEU 53 HB2 -0.28 0.09 0.17 -0.04 1.64 1.58 2wcvA1 LEU 53 HB3 -0.43 0.02 -0.08 -0.04 1.64 1.10 2wcvA1 LEU 53 HG 0.17 -0.00 -0.04 -0.04 1.64 1.72 2wcvA1 LEU 53 HD13 0.03 0.01 -0.09 -0.04 0.93 0.84 2wcvA1 LEU 53 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 2wcvA1 LEU 54 H -0.38 0.51 -0.06 -0.55 8.37 7.89 2wcvA1 LEU 54 HA -0.45 0.02 0.31 -0.75 4.35 3.47 2wcvA1 LEU 54 HB2 -0.33 -0.04 0.06 -0.04 1.64 1.28 2wcvA1 LEU 54 HB3 -0.22 0.09 -0.22 -0.04 1.64 1.25 2wcvA1 LEU 54 HG -0.30 0.07 -0.06 -0.04 1.64 1.31 2wcvA1 LEU 54 HD13 -0.72 0.01 -0.06 -0.04 0.93 0.12 2wcvA1 LEU 54 HD23 -0.45 -0.01 -0.11 -0.04 0.89 0.28 2wcvA1 GLN 55 H -0.15 0.33 -0.37 -0.55 8.47 7.73 2wcvA1 GLN 55 HA -0.07 0.33 0.52 -0.75 4.36 4.38 2wcvA1 GLN 55 HB2 -0.06 -0.04 0.18 -0.04 2.15 2.18 2wcvA1 GLN 55 HB3 -0.07 0.05 0.19 -0.04 2.02 2.15 2wcvA1 GLN 55 HG2 -0.04 -0.02 -0.18 -0.04 2.40 2.12 2wcvA1 GLN 55 HG3 -0.03 0.07 0.07 -0.04 2.39 2.46 2wcvA1 GLN 55 HE21 -0.02 -0.07 -0.01 -0.04 6.97 6.83 2wcvA1 GLN 55 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.61 2wcvA1 ALA 56 H -0.10 0.32 -0.16 -0.55 8.40 7.92 2wcvA1 ALA 56 HA -0.04 0.01 0.46 -0.75 4.34 4.02 2wcvA1 ALA 56 HB3 -0.05 -0.03 0.10 -0.04 1.41 1.39 2wcvA1 ILE 57 H -0.13 0.60 -0.15 -0.55 8.25 8.02 2wcvA1 ILE 57 HA -0.02 0.05 0.58 -0.75 4.18 4.05 2wcvA1 ILE 57 HB -0.26 0.14 -0.01 -0.04 1.89 1.72 2wcvA1 ILE 57 HG12 0.04 -0.06 -0.12 -0.04 1.49 1.31 2wcvA1 ILE 57 HG13 0.01 0.01 -0.06 -0.04 1.21 1.13 2wcvA1 ILE 57 HG23 -0.21 -0.00 -0.24 -0.04 0.93 0.44 2wcvA1 ILE 57 HD13 -0.01 -0.03 -0.18 -0.04 0.88 0.62 2wcvA1 ILE 58 H -0.08 0.61 0.01 -0.55 8.25 8.24 2wcvA1 ILE 58 HA 0.06 -0.01 0.33 -0.75 4.18 3.81 2wcvA1 ILE 58 HB -0.05 0.07 0.18 -0.04 1.89 2.05 2wcvA1 ILE 58 HG12 0.00 0.17 0.07 -0.04 1.49 1.69 2wcvA1 ILE 58 HG13 0.03 -0.04 -0.01 -0.04 1.21 1.15 2wcvA1 ILE 58 HG23 -0.02 0.04 0.01 -0.04 0.93 0.92 2wcvA1 ILE 58 HD13 0.07 -0.02 0.08 -0.04 0.88 0.97 2wcvA1 PRO 59 HA 0.02 0.08 0.48 -0.51 4.44 4.51 2wcvA1 PRO 59 HB2 0.01 -0.02 0.03 -0.04 2.28 2.25 2wcvA1 PRO 59 HB3 0.00 -0.03 0.08 -0.04 2.02 2.04 2wcvA1 PRO 59 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 2wcvA1 PRO 59 HG3 -0.00 -0.02 0.04 -0.04 2.03 2.01 2wcvA1 PRO 59 HD2 -0.01 -0.06 -0.85 -0.04 3.68 2.71 2wcvA1 PRO 59 HD3 -0.01 0.21 -0.00 -0.04 3.65 3.80 2wcvA1 LEU 60 H 0.06 0.49 -0.24 -0.55 8.37 8.12 2wcvA1 LEU 60 HA 0.03 0.14 0.82 -0.75 4.35 4.59 2wcvA1 LEU 60 HB2 0.09 0.05 -0.02 -0.04 1.64 1.72 2wcvA1 LEU 60 HB3 0.05 -0.05 0.05 -0.04 1.64 1.64 2wcvA1 LEU 60 HG 0.03 0.05 -0.01 -0.04 1.64 1.67 2wcvA1 LEU 60 HD13 0.03 -0.04 0.01 -0.04 0.93 0.89 2wcvA1 LEU 60 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 2wcvA1 PHE 61 H 0.18 0.29 -0.09 -0.55 8.34 8.17 2wcvA1 PHE 61 HA -0.01 0.09 0.74 -0.75 4.62 4.70 2wcvA1 PHE 61 HB2 0.00 -0.01 -0.09 -0.04 3.15 3.02 2wcvA1 PHE 61 HB3 -0.01 -0.02 -0.04 -0.04 3.06 2.95 2wcvA1 PHE 61 HD2 0.01 0.00 -0.25 -0.04 7.28 7.00 2wcvA1 PHE 61 HE2 -0.01 -0.01 -0.27 -0.04 7.38 7.05 2wcvA1 PHE 61 HZ 0.00 -0.02 -0.20 -0.04 7.32 7.06 2wcvA1 GLU 62 H -0.29 0.16 0.07 -0.55 8.60 8.00 2wcvA1 GLU 62 HA -0.04 0.14 0.54 -0.75 4.29 4.17 2wcvA1 GLU 62 HB2 -0.10 0.07 -0.03 -0.04 2.09 1.99 2wcvA1 GLU 62 HB3 -0.20 -0.10 -0.15 -0.04 1.99 1.50 2wcvA1 GLU 62 HG2 -0.09 0.14 -0.25 -0.04 2.34 2.10 2wcvA1 GLU 62 HG3 -0.07 0.08 -0.25 -0.04 2.34 2.06 2wcvA1 LEU 63 H 0.01 0.17 0.16 -0.55 8.37 8.17 2wcvA1 LEU 63 HA 0.07 0.21 0.72 -0.75 4.35 4.61 2wcvA1 LEU 63 HB2 0.06 -0.02 0.11 -0.04 1.64 1.75 2wcvA1 LEU 63 HB3 0.09 0.03 0.08 -0.04 1.64 1.80 2wcvA1 LEU 63 HG 0.16 0.09 -0.03 -0.04 1.64 1.82 2wcvA1 LEU 63 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.95 2wcvA1 LEU 63 HD23 0.24 0.01 -0.03 -0.04 0.89 1.06 2wcvA1 ASP 64 H 0.08 0.61 0.20 -0.55 8.40 8.74 2wcvA1 ASP 64 HA 0.12 -0.14 0.35 -0.75 4.63 4.21 2wcvA1 ASP 64 HB2 0.11 0.18 -0.27 -0.04 2.71 2.69 2wcvA1 ASP 64 HB3 0.12 0.13 -0.07 -0.04 2.70 2.84 2wcvA1 SER 65 H 0.28 0.04 0.24 -0.55 8.46 8.47 2wcvA1 SER 65 HA 0.05 0.26 0.87 -0.75 4.49 4.92 2wcvA1 SER 65 HB2 -0.04 -0.01 0.14 -0.04 3.95 4.00 2wcvA1 SER 65 HB3 0.02 0.10 0.04 -0.04 3.93 4.05 2wcvA1 TYR 66 H 0.47 -0.01 0.05 -0.55 8.29 8.25 2wcvA1 TYR 66 HA 0.05 0.16 0.66 -0.75 4.56 4.68 2wcvA1 TYR 66 HB2 0.18 0.01 0.02 -0.04 3.06 3.23 2wcvA1 TYR 66 HB3 0.07 0.03 0.07 -0.04 2.98 3.10 2wcvA1 TYR 66 HD2 0.09 -0.12 0.04 -0.04 7.15 7.13 2wcvA1 TYR 66 HE2 -0.04 0.00 0.00 -0.04 6.85 6.78 2wcvA1 ALA 67 H 0.15 0.21 -0.30 -0.55 8.40 7.92 2wcvA1 ALA 67 HA 0.06 0.11 0.45 -0.75 4.34 4.20 2wcvA1 ALA 67 HB3 0.05 0.02 -0.13 -0.04 1.41 1.32 2wcvA1 PRO 68 HA 0.04 0.09 0.45 -0.51 4.44 4.52 2wcvA1 PRO 68 HB2 0.04 0.02 0.02 -0.04 2.28 2.32 2wcvA1 PRO 68 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 2wcvA1 PRO 68 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 2wcvA1 PRO 68 HG3 0.03 0.00 0.05 -0.04 2.03 2.07 2wcvA1 PRO 68 HD2 0.04 0.10 0.17 -0.04 3.68 3.94 2wcvA1 PRO 68 HD3 0.03 0.10 0.11 -0.04 3.65 3.86 2wcvA1 PRO 69 HA 0.08 0.11 0.78 -0.51 4.44 4.90 2wcvA1 PRO 69 HB2 0.10 -0.06 0.20 -0.04 2.28 2.49 2wcvA1 PRO 69 HB3 0.09 0.14 0.22 -0.04 2.02 2.42 2wcvA1 PRO 69 HG2 0.06 0.01 0.05 -0.04 2.03 2.11 2wcvA1 PRO 69 HG3 0.06 0.09 0.09 -0.04 2.03 2.23 2wcvA1 PRO 69 HD2 0.05 -0.02 0.28 -0.04 3.68 3.95 2wcvA1 PRO 69 HD3 0.06 0.31 0.26 -0.04 3.65 4.23 2wcvA1 LEU 70 H 0.06 0.15 -0.06 -0.55 8.37 7.97 2wcvA1 LEU 70 HA 0.08 0.41 1.11 -0.75 4.35 5.20 2wcvA1 LEU 70 HB2 0.06 0.04 0.07 -0.04 1.64 1.77 2wcvA1 LEU 70 HB3 0.07 -0.04 -0.04 -0.04 1.64 1.59 2wcvA1 LEU 70 HG 0.07 -0.10 -0.47 -0.04 1.64 1.10 2wcvA1 LEU 70 HD13 0.05 0.02 -0.14 -0.04 0.93 0.82 2wcvA1 LEU 70 HD23 0.06 0.04 -0.01 -0.04 0.89 0.94 2wcvA1 VAL 71 H 0.10 0.64 0.32 -0.55 8.24 8.75 2wcvA1 VAL 71 HA 0.09 0.23 1.05 -0.75 4.13 4.75 2wcvA1 VAL 71 HB 0.05 -0.05 0.01 -0.04 2.12 2.09 2wcvA1 VAL 71 HG13 0.11 -0.02 -0.17 -0.04 0.97 0.86 2wcvA1 VAL 71 HG23 0.04 0.01 -0.31 -0.04 0.95 0.64 2wcvA1 MET 72 H 0.13 0.94 0.39 -0.55 8.47 9.38 2wcvA1 MET 72 HA 0.20 0.22 0.86 -0.75 4.52 5.04 2wcvA1 MET 72 HB2 0.06 0.01 -0.09 -0.04 2.15 2.09 2wcvA1 MET 72 HB3 0.02 -0.02 0.08 -0.04 2.03 2.07 2wcvA1 MET 72 HG2 0.14 0.24 0.16 -0.04 2.63 3.13 2wcvA1 MET 72 HG3 0.13 -0.05 -0.40 -0.04 2.56 2.20 2wcvA1 MET 72 HE3 -0.02 0.00 -0.09 -0.04 2.10 1.94 2wcvA1 MET 73 H -0.11 0.24 0.13 -0.55 8.47 8.19 2wcvA1 MET 73 HA -0.01 0.27 0.74 -0.75 4.52 4.76 2wcvA1 MET 73 HB2 -0.65 -0.02 0.02 -0.04 2.15 1.46 2wcvA1 MET 73 HB3 -0.07 -0.08 0.08 -0.04 2.03 1.92 2wcvA1 MET 73 HG2 -0.06 0.19 -0.10 -0.04 2.63 2.62 2wcvA1 MET 73 HG3 -0.18 0.04 -0.07 -0.04 2.56 2.31 2wcvA1 MET 73 HE3 -0.50 0.04 -0.02 -0.04 2.10 1.58 2wcvA1 ALA 74 H -0.04 0.53 0.00 -0.55 8.40 8.35 2wcvA1 ALA 74 HA -0.14 0.07 0.43 -0.75 4.34 3.94 2wcvA1 ALA 74 HB3 -0.06 -0.01 -0.20 -0.04 1.41 1.10 2wcvA1 ALA 75 H -0.31 0.09 0.04 -0.55 8.40 7.67 2wcvA1 ALA 75 HA -1.44 0.02 0.26 -0.75 4.34 2.42 2wcvA1 ALA 75 HB3 -0.39 0.02 -0.22 -0.04 1.41 0.78 2wcvA1 VAL 76 H 0.00 0.07 0.10 -0.55 8.24 7.86 2wcvA1 VAL 76 HA 0.00 -0.03 0.45 -0.75 4.13 3.80 2wcvA1 VAL 76 HB 0.10 0.00 0.09 -0.04 2.12 2.28 2wcvA1 VAL 76 HG13 0.06 0.04 0.00 -0.04 0.97 1.03 2wcvA1 VAL 76 HG23 0.15 -0.01 0.09 -0.04 0.95 1.14 2wcvA1 GLU 77 H 0.01 0.04 0.18 -0.55 8.60 8.29 2wcvA1 GLU 77 HA -0.02 0.05 0.37 -0.75 4.29 3.95 2wcvA1 GLU 77 HB2 0.01 -0.01 0.17 -0.04 2.09 2.22 2wcvA1 GLU 77 HB3 0.02 -0.01 0.11 -0.04 1.99 2.07 2wcvA1 GLU 77 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 2wcvA1 GLU 77 HG3 0.01 0.05 -0.17 -0.04 2.34 2.19 2wcvA1 GLY 78 H -0.01 0.14 0.17 -0.55 8.43 8.18 2wcvA1 GLY 78 HA2 -0.00 -0.02 0.38 -0.51 4.01 3.86 2wcvA1 GLY 78 HA3 0.01 0.11 0.60 -0.51 4.01 4.21 2wcvA1 ASP 79 H -0.01 0.55 -0.39 -0.55 8.40 8.00 2wcvA1 ASP 79 HA 0.01 0.15 0.81 -0.75 4.63 4.85 2wcvA1 ASP 79 HB2 0.05 0.00 -0.02 -0.04 2.71 2.70 2wcvA1 ASP 79 HB3 0.02 0.00 -0.01 -0.04 2.70 2.67 2wcvA1 THR 80 H 0.01 0.22 0.18 -0.55 8.28 8.14 2wcvA1 THR 80 HA -0.07 0.15 0.86 -0.75 4.39 4.57 2wcvA1 THR 80 HB -0.03 0.03 0.10 -0.04 4.32 4.37 2wcvA1 THR 80 HG23 -0.02 0.01 -0.24 -0.04 1.22 0.93 2wcvA1 LEU 81 H -0.08 0.13 0.13 -0.55 8.37 8.01 2wcvA1 LEU 81 HA 0.01 0.11 0.57 -0.75 4.35 4.28 2wcvA1 LEU 81 HB2 -0.07 0.01 -0.04 -0.04 1.64 1.50 2wcvA1 LEU 81 HB3 -0.06 0.04 0.02 -0.04 1.64 1.60 2wcvA1 LEU 81 HG -0.18 -0.09 0.04 -0.04 1.64 1.37 2wcvA1 LEU 81 HD13 -0.10 0.02 -0.00 -0.04 0.93 0.80 2wcvA1 LEU 81 HD23 -0.33 0.02 -0.04 -0.04 0.89 0.51 2wcvA1 ASP 82 H 0.01 0.22 0.13 -0.55 8.40 8.21 2wcvA1 ASP 82 HA -0.01 0.23 0.77 -0.75 4.63 4.87 2wcvA1 ASP 82 HB2 0.01 0.09 0.13 -0.04 2.71 2.89 2wcvA1 ASP 82 HB3 -0.01 -0.01 0.26 -0.04 2.70 2.89 2wcvA1 PRO 83 HA -0.05 0.06 0.35 -0.51 4.44 4.29 2wcvA1 PRO 83 HB2 -0.02 0.06 -0.00 -0.04 2.28 2.27 2wcvA1 PRO 83 HB3 -0.03 0.07 0.09 -0.04 2.02 2.12 2wcvA1 PRO 83 HG2 -0.02 -0.02 0.04 -0.04 2.03 1.99 2wcvA1 PRO 83 HG3 -0.02 0.10 0.07 -0.04 2.03 2.14 2wcvA1 PRO 83 HD2 -0.02 0.07 0.28 -0.04 3.68 3.97 2wcvA1 PRO 83 HD3 -0.02 0.29 0.16 -0.04 3.65 4.04 2wcvA1 GLU 84 H -0.03 0.08 -0.48 -0.55 8.60 7.62 2wcvA1 GLU 84 HA -0.03 0.11 0.45 -0.75 4.29 4.07 2wcvA1 GLU 84 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.04 2wcvA1 GLU 84 HB3 -0.02 0.03 -0.01 -0.04 1.99 1.94 2wcvA1 GLU 84 HG2 -0.02 -0.01 -0.00 -0.04 2.34 2.26 2wcvA1 GLU 84 HG3 -0.01 0.05 0.01 -0.04 2.34 2.34 2wcvA1 VAL 85 H -0.10 0.48 -0.10 -0.55 8.24 7.98 2wcvA1 VAL 85 HA -0.22 0.00 0.41 -0.75 4.13 3.57 2wcvA1 VAL 85 HB -0.21 0.06 0.17 -0.04 2.12 2.10 2wcvA1 VAL 85 HG13 -0.68 0.03 -0.14 -0.04 0.97 0.14 2wcvA1 VAL 85 HG23 -0.09 0.01 0.07 -0.04 0.95 0.90 2wcvA1 GLU 86 H -0.19 0.20 -0.08 -0.55 8.60 7.98 2wcvA1 GLU 86 HA -0.23 0.08 0.41 -0.75 4.29 3.80 2wcvA1 GLU 86 HB2 -0.10 0.02 0.06 -0.04 2.09 2.03 2wcvA1 GLU 86 HB3 -0.07 0.04 0.07 -0.04 1.99 1.99 2wcvA1 GLU 86 HG2 -0.01 0.03 -0.28 -0.04 2.34 2.04 2wcvA1 GLU 86 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 2wcvA1 ARG 87 H -0.06 0.36 -0.24 -0.55 8.46 7.96 2wcvA1 ARG 87 HA -0.00 0.09 0.43 -0.75 4.34 4.11 2wcvA1 ARG 87 HB2 -0.02 0.07 0.10 -0.04 1.90 2.01 2wcvA1 ARG 87 HB3 -0.02 0.01 0.10 -0.04 1.80 1.86 2wcvA1 ARG 87 HG2 0.00 -0.00 -0.10 -0.04 1.67 1.52 2wcvA1 ARG 87 HG3 -0.00 0.02 0.03 -0.04 1.67 1.68 2wcvA1 ARG 87 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.16 2wcvA1 ARG 87 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2wcvA1 ARG 88 H -0.02 0.56 -0.14 -0.55 8.46 8.30 2wcvA1 ARG 88 HA 0.04 0.03 0.44 -0.75 4.34 4.11 2wcvA1 ARG 88 HB2 0.02 0.01 0.16 -0.04 1.90 2.05 2wcvA1 ARG 88 HB3 0.05 0.16 0.24 -0.04 1.80 2.22 2wcvA1 ARG 88 HG2 0.19 -0.09 -0.10 -0.04 1.67 1.62 2wcvA1 ARG 88 HG3 0.07 0.01 0.05 -0.04 1.67 1.76 2wcvA1 ARG 88 HD2 0.06 -0.08 0.00 -0.04 3.22 3.16 2wcvA1 ARG 88 HD3 0.03 0.04 0.02 -0.04 3.22 3.27 2wcvA1 TYR 89 H 0.14 0.44 -0.16 -0.55 8.29 8.17 2wcvA1 TYR 89 HA -0.04 -0.04 0.42 -0.75 4.56 4.15 2wcvA1 TYR 89 HB2 -0.01 0.05 0.17 -0.04 3.06 3.22 2wcvA1 TYR 89 HB3 -0.02 0.04 -0.07 -0.04 2.98 2.89 2wcvA1 TYR 89 HD2 -0.02 -0.04 -0.10 -0.04 7.15 6.95 2wcvA1 TYR 89 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.69 2wcvA1 ARG 90 H 0.10 0.76 -0.03 -0.55 8.46 8.74 2wcvA1 ARG 90 HA 0.05 0.06 0.35 -0.75 4.34 4.05 2wcvA1 ARG 90 HB2 0.03 0.05 0.18 -0.04 1.90 2.11 2wcvA1 ARG 90 HB3 0.02 0.08 -0.01 -0.04 1.80 1.86 2wcvA1 ARG 90 HG2 0.03 0.05 0.02 -0.04 1.67 1.74 2wcvA1 ARG 90 HG3 0.05 -0.03 0.05 -0.04 1.67 1.69 2wcvA1 ARG 90 HD2 0.01 -0.08 -0.10 -0.04 3.22 3.01 2wcvA1 ARG 90 HD3 0.01 0.07 -0.01 -0.04 3.22 3.26 2wcvA1 ASN 91 H 0.04 0.42 -0.36 -0.55 8.53 8.09 2wcvA1 ASN 91 HA 0.01 0.03 0.52 -0.75 4.76 4.57 2wcvA1 ASN 91 HB2 0.02 0.08 0.18 -0.04 2.88 3.12 2wcvA1 ASN 91 HB3 0.01 -0.03 -0.00 -0.04 2.79 2.72 2wcvA1 ASN 91 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.94 2wcvA1 ASN 91 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 2wcvA1 ALA 92 H 0.02 0.48 -0.04 -0.55 8.40 8.32 2wcvA1 ALA 92 HA -0.03 -0.00 0.38 -0.75 4.34 3.94 2wcvA1 ALA 92 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.44 2wcvA1 LEU 93 H -0.01 0.41 -0.40 -0.55 8.37 7.83 2wcvA1 LEU 93 HA -0.04 0.12 0.49 -0.75 4.35 4.17 2wcvA1 LEU 93 HB2 0.01 0.02 -0.02 -0.04 1.64 1.61 2wcvA1 LEU 93 HB3 0.00 0.01 0.01 -0.04 1.64 1.62 2wcvA1 LEU 93 HG -0.08 -0.04 -0.08 -0.04 1.64 1.41 2wcvA1 LEU 93 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 2wcvA1 LEU 93 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 2wcvA1 SER 94 H -0.00 0.31 -0.57 -0.55 8.46 7.65 2wcvA1 SER 94 HA 0.00 -0.04 0.34 -0.75 4.49 4.04 2wcvA1 SER 94 HB2 0.00 0.27 0.11 -0.04 3.95 4.28 2wcvA1 SER 94 HB3 0.00 -0.12 0.21 -0.04 3.93 3.98 2wcvA1 LEU 95 H 0.01 0.74 0.02 -0.55 8.37 8.59 2wcvA1 LEU 95 HA 0.01 0.28 0.67 -0.75 4.35 4.56 2wcvA1 LEU 95 HB2 0.02 -0.09 0.06 -0.04 1.64 1.60 2wcvA1 LEU 95 HB3 0.02 0.03 -0.02 -0.04 1.64 1.63 2wcvA1 LEU 95 HG 0.02 0.02 -0.35 -0.04 1.64 1.28 2wcvA1 LEU 95 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 2wcvA1 LEU 95 HD23 0.02 0.05 -0.14 -0.04 0.89 0.78 2wcvA1 PRO 98 HA 0.00 -0.11 0.18 -0.51 4.44 4.00 2wcvA1 PRO 98 HB2 0.00 0.13 0.09 -0.04 2.28 2.47 2wcvA1 PRO 98 HB3 0.00 -0.10 0.12 -0.04 2.02 2.00 2wcvA1 PRO 98 HG2 -0.00 -0.00 0.05 -0.04 2.03 2.04 2wcvA1 PRO 98 HG3 -0.00 -0.06 0.07 -0.04 2.03 2.00 2wcvA1 PRO 98 HD2 0.00 0.07 0.08 -0.04 3.68 3.80 2wcvA1 PRO 98 HD3 0.00 -0.05 0.07 -0.04 3.65 3.63 2wcvA1 CYS 99 H 0.00 0.01 0.04 -0.55 8.50 8.01 2wcvA1 CYS 99 HA 0.01 0.18 0.50 -0.75 4.58 4.52 2wcvA1 CYS 99 HB2 0.01 0.03 0.08 -0.04 2.97 3.04 2wcvA1 CYS 99 HB3 0.01 -0.20 0.20 -0.04 2.97 2.94 2wcvA1 PRO 100 HA 0.02 -0.07 0.37 -0.51 4.44 4.25 2wcvA1 PRO 100 HB2 0.03 0.07 0.11 -0.04 2.28 2.45 2wcvA1 PRO 100 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 2wcvA1 PRO 100 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 2wcvA1 PRO 100 HG3 0.04 0.07 0.07 -0.04 2.03 2.17 2wcvA1 PRO 100 HD2 0.03 0.16 0.37 -0.04 3.68 4.20 2wcvA1 PRO 100 HD3 0.02 0.08 0.07 -0.04 3.65 3.78 2wcvA1 ASP 101 H 0.02 0.05 0.13 -0.55 8.40 8.06 2wcvA1 ASP 101 HA 0.02 0.19 0.65 -0.75 4.63 4.73 2wcvA1 ASP 101 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 2wcvA1 ASP 101 HB3 0.02 -0.03 0.03 -0.04 2.70 2.68 2wcvA1 ILE 102 H 0.02 0.13 0.10 -0.55 8.25 7.95 2wcvA1 ILE 102 HA 0.05 0.30 0.91 -0.75 4.18 4.69 2wcvA1 ILE 102 HB 0.03 -0.08 0.08 -0.04 1.89 1.88 2wcvA1 ILE 102 HG12 0.06 0.09 -0.18 -0.04 1.49 1.41 2wcvA1 ILE 102 HG13 0.04 0.00 -0.18 -0.04 1.21 1.03 2wcvA1 ILE 102 HG23 0.06 -0.00 -0.31 -0.04 0.93 0.64 2wcvA1 ILE 102 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.81 2wcvA1 ILE 103 H 0.05 0.60 0.27 -0.55 8.25 8.61 2wcvA1 ILE 103 HA 0.03 0.04 0.55 -0.75 4.18 4.04 2wcvA1 ILE 103 HB 0.05 0.07 0.14 -0.04 1.89 2.10 2wcvA1 ILE 103 HG12 0.03 -0.03 -0.02 -0.04 1.49 1.42 2wcvA1 ILE 103 HG13 0.04 0.08 0.02 -0.04 1.21 1.30 2wcvA1 ILE 103 HG23 0.04 -0.02 -0.16 -0.04 0.93 0.74 2wcvA1 ILE 103 HD13 0.03 0.01 -0.01 -0.04 0.88 0.86 2wcvA1 ARG 104 H 0.03 0.18 0.16 -0.55 8.46 8.27 2wcvA1 ARG 104 HA 0.05 0.40 0.89 -0.75 4.34 4.93 2wcvA1 ARG 104 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.92 2wcvA1 ARG 104 HB3 -0.02 -0.08 -0.20 -0.04 1.80 1.46 2wcvA1 ARG 104 HG2 0.01 0.10 -0.49 -0.04 1.67 1.25 2wcvA1 ARG 104 HG3 -0.02 -0.02 -0.09 -0.04 1.67 1.50 2wcvA1 ARG 104 HD2 -0.06 -0.07 -0.24 -0.04 3.22 2.80 2wcvA1 ARG 104 HD3 -0.01 0.00 -0.49 -0.04 3.22 2.68 2wcvA1 ILE 105 H 0.12 0.66 0.30 -0.55 8.25 8.78 2wcvA1 ILE 105 HA 0.05 0.19 1.00 -0.75 4.18 4.66 2wcvA1 ILE 105 HB 0.08 -0.07 -0.02 -0.04 1.89 1.84 2wcvA1 ILE 105 HG12 0.22 0.11 -0.05 -0.04 1.49 1.73 2wcvA1 ILE 105 HG13 0.28 -0.06 -0.21 -0.04 1.21 1.18 2wcvA1 ILE 105 HG23 0.05 0.02 -0.20 -0.04 0.93 0.76 2wcvA1 ILE 105 HD13 -0.01 0.02 -0.28 -0.04 0.88 0.56 2wcvA1 ASN 106 H 0.05 0.16 0.15 -0.55 8.53 8.34 2wcvA1 ASN 106 HA -0.01 0.15 0.40 -0.75 4.76 4.55 2wcvA1 ASN 106 HB2 0.05 0.02 0.13 -0.04 2.88 3.04 2wcvA1 ASN 106 HB3 0.04 0.12 0.16 -0.04 2.79 3.06 2wcvA1 ASN 106 HD21 0.09 0.08 0.04 -0.04 7.03 7.19 2wcvA1 ASN 106 HD22 0.06 0.10 0.10 -0.04 7.74 7.96 2wcvA1 ARG 107 H -0.07 0.24 0.16 -0.55 8.46 8.24 2wcvA1 ARG 107 HA -0.29 0.10 0.40 -0.75 4.34 3.79 2wcvA1 ARG 107 HB2 -0.15 0.08 0.15 -0.04 1.90 1.94 2wcvA1 ARG 107 HB3 -0.34 -0.07 0.15 -0.04 1.80 1.49 2wcvA1 ARG 107 HG2 -0.95 0.03 -0.21 -0.04 1.67 0.49 2wcvA1 ARG 107 HG3 -0.36 0.00 0.02 -0.04 1.67 1.30 2wcvA1 ARG 107 HD2 -0.13 -0.02 0.03 -0.04 3.22 3.06 2wcvA1 ARG 107 HD3 -0.55 -0.01 0.00 -0.04 3.22 2.62 2wcvA1 PHE 108 H -0.01 0.08 -0.16 -0.55 8.34 7.69 2wcvA1 PHE 108 HA 0.07 0.14 0.56 -0.75 4.62 4.64 2wcvA1 PHE 108 HB2 0.06 -0.03 0.05 -0.04 3.15 3.19 2wcvA1 PHE 108 HB3 0.12 0.08 0.01 -0.04 3.06 3.23 2wcvA1 PHE 108 HD2 0.20 0.00 0.02 -0.04 7.28 7.46 2wcvA1 PHE 108 HE2 0.11 0.03 -0.01 -0.04 7.38 7.48 2wcvA1 PHE 108 HZ 0.10 0.03 -0.01 -0.04 7.32 7.40 2wcvA1 ALA 109 H 0.13 0.08 -0.20 -0.55 8.40 7.86 2wcvA1 ALA 109 HA 0.12 0.09 0.42 -0.75 4.34 4.21 2wcvA1 ALA 109 HB3 0.08 0.02 0.05 -0.04 1.41 1.52 2wcvA1 PHE 110 H 0.13 0.57 -0.37 -0.55 8.34 8.11 2wcvA1 PHE 110 HA 0.03 0.05 0.25 -0.75 4.62 4.20 2wcvA1 PHE 110 HB2 -0.06 0.06 -0.15 -0.04 3.15 2.96 2wcvA1 PHE 110 HB3 -0.19 0.16 0.01 -0.04 3.06 3.00 2wcvA1 PHE 110 HD2 0.16 0.04 -0.36 -0.04 7.28 7.08 2wcvA1 PHE 110 HE2 -0.15 0.04 -0.32 -0.04 7.38 6.92 2wcvA1 PHE 110 HZ -0.10 -0.01 -0.37 -0.04 7.32 6.80 2wcvA1 TYR 111 H 0.06 0.29 -0.20 -0.55 8.29 7.88 2wcvA1 TYR 111 HA 0.27 0.02 0.34 -0.75 4.56 4.44 2wcvA1 TYR 111 HB2 0.19 0.09 0.15 -0.04 3.06 3.45 2wcvA1 TYR 111 HB3 0.11 0.04 -0.03 -0.04 2.98 3.05 2wcvA1 TYR 111 HD2 0.17 -0.03 -0.04 -0.04 7.15 7.22 2wcvA1 TYR 111 HE2 -0.36 -0.07 -0.06 -0.04 6.85 6.33 2wcvA1 GLU 112 H 0.22 0.49 -0.22 -0.55 8.60 8.54 2wcvA1 GLU 112 HA 0.12 0.05 0.37 -0.75 4.29 4.07 2wcvA1 GLU 112 HB2 0.09 0.13 0.16 -0.04 2.09 2.43 2wcvA1 GLU 112 HB3 0.07 -0.01 -0.01 -0.04 1.99 1.99 2wcvA1 GLU 112 HG2 0.18 0.18 0.07 -0.04 2.34 2.72 2wcvA1 GLU 112 HG3 0.10 -0.08 0.00 -0.04 2.34 2.32 2wcvA1 ARG 113 H 0.02 0.40 -0.26 -0.55 8.46 8.06 2wcvA1 ARG 113 HA -0.01 0.06 0.41 -0.75 4.34 4.05 2wcvA1 ARG 113 HB2 -0.06 -0.01 0.04 -0.04 1.90 1.83 2wcvA1 ARG 113 HB3 -0.22 0.07 0.02 -0.04 1.80 1.63 2wcvA1 ARG 113 HG2 -0.13 -0.00 -0.18 -0.04 1.67 1.32 2wcvA1 ARG 113 HG3 -0.05 0.01 -0.00 -0.04 1.67 1.59 2wcvA1 ARG 113 HD2 -0.05 -0.03 -0.07 -0.04 3.22 3.03 2wcvA1 ARG 113 HD3 -0.13 -0.04 -0.11 -0.04 3.22 2.89 2wcvA1 ALA 114 H 0.03 0.36 -0.36 -0.55 8.40 7.88 2wcvA1 ALA 114 HA -0.00 0.01 0.36 -0.75 4.34 3.95 2wcvA1 ALA 114 HB3 0.29 0.00 0.02 -0.04 1.41 1.68 2wcvA1 GLN 115 H 0.07 0.37 -0.39 -0.55 8.47 7.97 2wcvA1 GLN 115 HA 0.04 0.11 0.40 -0.75 4.36 4.16 2wcvA1 GLN 115 HB2 0.04 0.06 0.09 -0.04 2.15 2.30 2wcvA1 GLN 115 HB3 0.03 0.01 0.13 -0.04 2.02 2.14 2wcvA1 GLN 115 HG2 0.05 0.01 0.08 -0.04 2.40 2.50 2wcvA1 GLN 115 HG3 0.09 0.32 0.13 -0.04 2.39 2.90 2wcvA1 GLN 115 HE21 0.03 -0.11 0.01 -0.04 6.97 6.86 2wcvA1 GLN 115 HE22 0.02 0.13 0.06 -0.04 7.69 7.87 2wcvA1 LYS 116 H 0.02 0.23 -0.45 -0.55 8.42 7.67 2wcvA1 LYS 116 HA 0.00 0.18 0.75 -0.75 4.32 4.50 2wcvA1 LYS 116 HB2 0.01 0.05 0.04 -0.04 1.87 1.93 2wcvA1 LYS 116 HB3 0.01 -0.05 0.14 -0.04 1.79 1.84 2wcvA1 LYS 116 HG2 0.02 0.04 -0.08 -0.04 1.46 1.40 2wcvA1 LYS 116 HG3 0.01 -0.07 -0.02 -0.04 1.46 1.34 2wcvA1 LYS 116 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2wcvA1 LYS 116 HD3 0.01 0.15 -0.20 -0.04 1.68 1.59 2wcvA1 LYS 116 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 2wcvA1 LYS 116 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 2wcvA1 ALA 117 H 0.02 0.24 -0.43 -0.55 8.40 7.68 2wcvA1 ALA 117 HA 0.04 0.03 0.58 -0.75 4.34 4.24 2wcvA1 ALA 117 HB3 0.01 0.02 0.03 -0.04 1.41 1.44 2wcvA1 PHE 118 H 0.18 0.56 0.40 -0.55 8.34 8.93 2wcvA1 PHE 118 HA -0.00 0.08 0.48 -0.75 4.62 4.42 2wcvA1 PHE 118 HB2 0.01 -0.10 0.18 -0.04 3.15 3.19 2wcvA1 PHE 118 HB3 -0.00 0.03 0.07 -0.04 3.06 3.12 2wcvA1 PHE 118 HD2 -0.00 -0.03 -0.16 -0.04 7.28 7.05 2wcvA1 PHE 118 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.27 2wcvA1 PHE 118 HZ 0.01 -0.01 -0.09 -0.04 7.32 7.19 2wcvA1 ALA 119 H 0.11 0.26 0.13 -0.55 8.40 8.36 2wcvA1 ALA 119 HA -0.01 0.19 0.46 -0.75 4.34 4.22 2wcvA1 ALA 119 HB3 0.10 0.01 -0.11 -0.04 1.41 1.37 2wcvA1 ILE 120 H -0.04 0.72 0.27 -0.55 8.25 8.65 2wcvA1 ILE 120 HA -0.12 0.16 1.04 -0.75 4.18 4.51 2wcvA1 ILE 120 HB -0.01 0.01 0.02 -0.04 1.89 1.87 2wcvA1 ILE 120 HG12 0.05 0.00 -0.14 -0.04 1.49 1.36 2wcvA1 ILE 120 HG13 0.02 0.02 -0.42 -0.04 1.21 0.79 2wcvA1 ILE 120 HG23 0.06 -0.05 -0.18 -0.04 0.93 0.72 2wcvA1 ILE 120 HD13 0.21 0.05 -0.08 -0.04 0.88 1.01 2wcvA1 VAL 121 H -0.29 0.88 0.35 -0.55 8.24 8.63 2wcvA1 VAL 121 HA -0.10 0.25 1.04 -0.75 4.13 4.57 2wcvA1 VAL 121 HB -0.46 -0.04 0.26 -0.04 2.12 1.83 2wcvA1 VAL 121 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.77 2wcvA1 VAL 121 HG23 -0.35 0.00 -0.11 -0.04 0.95 0.45 2wcvA1 ILE 122 H -0.05 0.37 0.12 -0.55 8.25 8.15 2wcvA1 ILE 122 HA -0.01 0.04 0.74 -0.75 4.18 4.20 2wcvA1 ILE 122 HB 0.00 -0.04 -0.02 -0.04 1.89 1.79 2wcvA1 ILE 122 HG12 0.01 -0.03 -0.22 -0.04 1.49 1.21 2wcvA1 ILE 122 HG13 0.02 0.11 -0.17 -0.04 1.21 1.13 2wcvA1 ILE 122 HG23 -0.05 -0.02 0.03 -0.04 0.93 0.85 2wcvA1 ILE 122 HD13 0.04 0.03 -0.00 -0.04 0.88 0.90 2wcvA1 THR 123 H 0.01 0.55 0.14 -0.55 8.28 8.43 2wcvA1 THR 123 HA 0.02 0.22 0.55 -0.75 4.39 4.42 2wcvA1 THR 123 HB 0.01 0.16 0.07 -0.04 4.32 4.52 2wcvA1 THR 123 HG23 0.08 0.03 -0.10 -0.04 1.22 1.19 2wcvA1 GLY 124 H 0.00 0.81 0.26 -0.55 8.43 8.95 2wcvA1 GLY 124 HA2 -0.03 0.19 0.75 -0.51 4.01 4.41 2wcvA1 GLY 124 HA3 -0.01 -0.17 0.37 -0.51 4.01 3.69 2wcvA1 GLU 125 H -0.01 0.13 -0.22 -0.55 8.60 7.96 2wcvA1 GLU 125 HA 0.01 0.02 0.53 -0.75 4.29 4.10 2wcvA1 GLU 125 HB2 0.04 -0.12 0.22 -0.04 2.09 2.19 2wcvA1 GLU 125 HB3 0.02 0.00 0.19 -0.04 1.99 2.16 2wcvA1 GLU 125 HG2 0.17 0.16 0.07 -0.04 2.34 2.70 2wcvA1 GLU 125 HG3 0.06 -0.07 -0.05 -0.04 2.34 2.24 2wcvA1 ARG 126 H 0.00 0.15 0.27 -0.55 8.46 8.33 2wcvA1 ARG 126 HA -0.10 0.13 0.72 -0.75 4.34 4.33 2wcvA1 ARG 126 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 2wcvA1 ARG 126 HB3 0.08 0.01 0.13 -0.04 1.80 1.98 2wcvA1 ARG 126 HG2 -0.02 0.23 0.06 -0.04 1.67 1.90 2wcvA1 ARG 126 HG3 0.01 0.01 0.05 -0.04 1.67 1.70 2wcvA1 ARG 126 HD2 -0.08 -0.04 -0.06 -0.04 3.22 2.99 2wcvA1 ARG 126 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.17 2wcvA1 ALA 127 H 0.03 -0.05 -0.06 -0.55 8.40 7.78 2wcvA1 ALA 127 HA 0.03 0.08 0.50 -0.75 4.34 4.19 2wcvA1 ALA 127 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2wcvA1 LYS 128 H 0.00 0.11 0.20 -0.55 8.42 8.18 2wcvA1 LYS 128 HA -0.13 0.03 0.44 -0.75 4.32 3.91 2wcvA1 LYS 128 HB2 -0.03 0.01 0.20 -0.04 1.87 2.01 2wcvA1 LYS 128 HB3 0.00 0.02 0.00 -0.04 1.79 1.78 2wcvA1 LYS 128 HG2 -0.55 -0.06 0.09 -0.04 1.46 0.90 2wcvA1 LYS 128 HG3 -0.18 0.05 0.08 -0.04 1.46 1.37 2wcvA1 LYS 128 HD2 -0.03 0.03 0.05 -0.04 1.69 1.70 2wcvA1 LYS 128 HD3 0.08 0.01 0.03 -0.04 1.68 1.76 2wcvA1 LYS 128 HE2 -0.22 -0.03 0.03 -0.04 2.99 2.72 2wcvA1 LYS 128 HE3 -0.11 0.03 0.03 -0.04 2.99 2.91 2wcvA1 TYR 129 H -0.44 0.11 0.17 -0.55 8.29 7.58 2wcvA1 TYR 129 HA -0.08 -0.03 0.37 -0.75 4.56 4.06 2wcvA1 TYR 129 HB2 -0.07 0.10 0.01 -0.04 3.06 3.06 2wcvA1 TYR 129 HB3 -0.10 0.13 0.16 -0.04 2.98 3.13 2wcvA1 TYR 129 HD2 -0.08 0.03 -0.17 -0.04 7.15 6.89 2wcvA1 TYR 129 HE2 -0.06 0.06 -0.02 -0.04 6.85 6.79 2wcvA1 GLY 130 H 0.01 0.11 -0.10 -0.55 8.43 7.90 2wcvA1 GLY 130 HA2 0.03 0.18 0.55 -0.51 4.01 4.26 2wcvA1 GLY 130 HA3 0.10 -0.06 0.24 -0.51 4.01 3.78 2wcvA1 ASN 131 H -0.05 -0.07 -0.30 -0.55 8.53 7.56 2wcvA1 ASN 131 HA -0.06 0.17 0.63 -0.75 4.76 4.74 2wcvA1 ASN 131 HB2 -0.60 -0.03 0.01 -0.04 2.88 2.23 2wcvA1 ASN 131 HB3 -0.44 0.11 -0.06 -0.04 2.79 2.36 2wcvA1 ASN 131 HD21 0.09 -0.00 0.01 -0.04 7.03 7.09 2wcvA1 ASN 131 HD22 -0.26 0.04 0.02 -0.04 7.74 7.50 2wcvA1 ILE 132 H 0.07 0.47 0.29 -0.55 8.25 8.54 2wcvA1 ILE 132 HA 0.20 0.27 0.92 -0.75 4.18 4.81 2wcvA1 ILE 132 HB 0.23 -0.01 -0.16 -0.04 1.89 1.91 2wcvA1 ILE 132 HG12 0.09 0.03 -0.29 -0.04 1.49 1.28 2wcvA1 ILE 132 HG13 0.14 0.09 0.03 -0.04 1.21 1.43 2wcvA1 ILE 132 HG23 -0.04 0.01 0.05 -0.04 0.93 0.91 2wcvA1 ILE 132 HD13 0.09 -0.02 -0.11 -0.04 0.88 0.79 2wcvA1 LEU 133 H 0.20 0.78 0.36 -0.55 8.37 9.16 2wcvA1 LEU 133 HA 0.07 0.25 1.07 -0.75 4.35 4.98 2wcvA1 LEU 133 HB2 -0.07 -0.09 -0.09 -0.04 1.64 1.35 2wcvA1 LEU 133 HB3 0.03 -0.06 0.10 -0.04 1.64 1.66 2wcvA1 LEU 133 HG -0.03 0.05 -0.19 -0.04 1.64 1.43 2wcvA1 LEU 133 HD13 -0.20 -0.01 -0.20 -0.04 0.93 0.48 2wcvA1 LEU 133 HD23 0.02 0.01 -0.48 -0.04 0.89 0.40 2wcvA1 LEU 134 H 0.07 0.74 0.41 -0.55 8.37 9.04 2wcvA1 LEU 134 HA 0.11 0.38 1.07 -0.75 4.35 5.15 2wcvA1 LEU 134 HB2 -0.01 -0.05 0.10 -0.04 1.64 1.65 2wcvA1 LEU 134 HB3 0.11 0.06 -0.06 -0.04 1.64 1.71 2wcvA1 LEU 134 HG 0.04 0.08 -0.02 -0.04 1.64 1.70 2wcvA1 LEU 134 HD13 0.07 -0.05 -0.35 -0.04 0.93 0.56 2wcvA1 LEU 134 HD23 -0.18 -0.00 -0.10 -0.04 0.89 0.57 2wcvA1 LYS 135 H 0.17 0.50 0.32 -0.55 8.42 8.86 2wcvA1 LYS 135 HA 0.15 0.28 0.96 -0.75 4.32 4.95 2wcvA1 LYS 135 HB2 0.08 -0.03 -0.06 -0.04 1.87 1.82 2wcvA1 LYS 135 HB3 0.10 -0.09 0.15 -0.04 1.79 1.91 2wcvA1 LYS 135 HG2 0.05 -0.03 -0.13 -0.04 1.46 1.31 2wcvA1 LYS 135 HG3 0.04 0.13 -0.17 -0.04 1.46 1.42 2wcvA1 LYS 135 HD2 0.03 -0.00 -0.10 -0.04 1.69 1.58 2wcvA1 LYS 135 HD3 0.05 -0.03 -0.19 -0.04 1.68 1.47 2wcvA1 LYS 135 HE2 -0.00 -0.08 -0.08 -0.04 2.99 2.79 2wcvA1 LYS 135 HE3 -0.04 -0.09 -0.03 -0.04 2.99 2.79 2wcvA1 LYS 136 H 0.14 0.60 0.22 -0.55 8.42 8.82 2wcvA1 LYS 136 HA -0.39 0.23 0.57 -0.75 4.32 3.97 2wcvA1 LYS 136 HB2 -0.13 -0.03 0.04 -0.04 1.87 1.71 2wcvA1 LYS 136 HB3 -0.12 0.08 0.02 -0.04 1.79 1.73 2wcvA1 LYS 136 HG2 -0.36 0.12 -0.14 -0.04 1.46 1.04 2wcvA1 LYS 136 HG3 -1.21 -0.01 0.02 -0.04 1.46 0.22 2wcvA1 LYS 136 HD2 -0.22 -0.03 -0.11 -0.04 1.69 1.28 2wcvA1 LYS 136 HD3 -0.19 -0.04 -0.47 -0.04 1.68 0.95 2wcvA1 LYS 136 HE2 -0.22 -0.12 -0.03 -0.04 2.99 2.58 2wcvA1 LYS 136 HE3 -0.36 -0.10 0.00 -0.04 2.99 2.49 2wcvA1 GLY 137 H -0.25 0.64 -0.05 -0.55 8.43 8.22 2wcvA1 GLY 137 HA2 0.10 0.03 0.73 -0.51 4.01 4.35 2wcvA1 GLY 137 HA3 -0.06 0.10 -0.03 -0.51 4.01 3.51 2wcvA1 VAL 138 H -0.21 0.14 0.06 -0.55 8.24 7.68 2wcvA1 VAL 138 HA -0.22 0.14 0.82 -0.75 4.13 4.12 2wcvA1 VAL 138 HB -0.15 -0.02 0.13 -0.04 2.12 2.04 2wcvA1 VAL 138 HG13 -0.11 0.03 -0.12 -0.04 0.97 0.73 2wcvA1 VAL 138 HG23 -0.65 -0.02 -0.03 -0.04 0.95 0.21 2wcvA1 THR 139 H -0.12 0.16 0.09 -0.55 8.28 7.86 2wcvA1 THR 139 HA -0.09 0.06 0.34 -0.75 4.39 3.94 2wcvA1 THR 139 HB -0.07 -0.06 0.16 -0.04 4.32 4.31 2wcvA1 THR 139 HG23 -0.05 0.08 -0.09 -0.04 1.22 1.13 2wcvA1 PRO 140 HA -0.03 0.09 0.28 -0.51 4.44 4.26 2wcvA1 PRO 140 HB2 -0.02 -0.00 0.09 -0.04 2.28 2.30 2wcvA1 PRO 140 HB3 -0.03 0.02 0.09 -0.04 2.02 2.07 2wcvA1 PRO 140 HG2 -0.03 0.04 0.05 -0.04 2.03 2.06 2wcvA1 PRO 140 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2wcvA1 PRO 140 HD2 -0.05 0.08 0.15 -0.04 3.68 3.82 2wcvA1 PRO 140 HD3 -0.05 0.19 0.20 -0.04 3.65 3.95