============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 58 0.840 -5.623 -14.086 0.680 -99.200 -91.000 PHE 79 1.000 -1.457 4.951 7.789 -99.200 -91.000 TYR 85 0.840 -2.641 -6.191 4.702 -99.200 -91.000 HIS 100 0.900 18.382 4.649 -6.853 -99.200 -91.000 PHE 126 1.000 12.392 -6.815 -2.883 -99.200 -91.000 HIS 139 0.900 5.009 -9.808 3.590 -99.200 -91.000 HIS 149 0.900 13.892 -3.019 15.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvzA14 GLY 1 HA2 0.01 -0.06 0.20 -0.51 4.01 3.65 2jvzA14 GLY 1 HA3 0.01 -0.03 0.12 -0.51 4.01 3.59 2jvzA14 THR 2 H 0.01 0.15 0.08 -0.55 8.28 7.98 2jvzA14 THR 2 HA 0.01 0.17 0.95 -0.75 4.39 4.77 2jvzA14 THR 2 HB 0.02 0.17 0.20 -0.04 4.32 4.67 2jvzA14 THR 2 HG23 0.01 -0.03 -0.05 -0.04 1.22 1.11 2jvzA14 VAL 3 H 0.01 0.24 0.07 -0.55 8.24 8.01 2jvzA14 VAL 3 HA 0.01 0.64 1.04 -0.75 4.13 5.07 2jvzA14 VAL 3 HB 0.00 -0.02 -0.08 -0.04 2.12 1.98 2jvzA14 VAL 3 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.67 2jvzA14 VAL 3 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 2jvzA14 GLN 4 H 0.00 0.27 0.25 -0.55 8.47 8.45 2jvzA14 GLN 4 HA 0.00 0.21 0.98 -0.75 4.36 4.80 2jvzA14 GLN 4 HB2 -0.00 0.00 0.09 -0.04 2.15 2.20 2jvzA14 GLN 4 HB3 -0.00 0.01 0.03 -0.04 2.02 2.01 2jvzA14 GLN 4 HG2 -0.00 0.05 -0.03 -0.04 2.40 2.38 2jvzA14 GLN 4 HG3 -0.00 -0.02 -0.16 -0.04 2.39 2.17 2jvzA14 GLN 4 HE21 -0.01 -0.01 -0.13 -0.04 6.97 6.78 2jvzA14 GLN 4 HE22 -0.01 -0.00 -0.08 -0.04 7.69 7.56 2jvzA14 GLU 5 H -0.00 0.17 0.11 -0.55 8.60 8.34 2jvzA14 GLU 5 HA 0.00 0.63 1.10 -0.75 4.29 5.27 2jvzA14 GLU 5 HB2 0.00 -0.03 0.11 -0.04 2.09 2.13 2jvzA14 GLU 5 HB3 0.00 -0.04 -0.09 -0.04 1.99 1.82 2jvzA14 GLU 5 HG2 0.00 0.07 -0.30 -0.04 2.34 2.07 2jvzA14 GLU 5 HG3 0.00 -0.03 -0.41 -0.04 2.34 1.86 2jvzA14 ILE 6 H -0.00 0.51 0.26 -0.55 8.25 8.47 2jvzA14 ILE 6 HA -0.00 0.16 0.94 -0.75 4.18 4.53 2jvzA14 ILE 6 HB -0.00 -0.01 0.03 -0.04 1.89 1.87 2jvzA14 ILE 6 HG12 -0.00 0.09 -0.04 -0.04 1.49 1.50 2jvzA14 ILE 6 HG13 -0.00 0.02 -0.09 -0.04 1.21 1.10 2jvzA14 ILE 6 HG23 -0.00 0.01 -0.19 -0.04 0.93 0.71 2jvzA14 ILE 6 HD13 -0.00 -0.05 -0.18 -0.04 0.88 0.61 2jvzA14 MET 7 H -0.00 0.17 0.10 -0.55 8.47 8.20 2jvzA14 MET 7 HA -0.00 0.14 0.66 -0.75 4.52 4.57 2jvzA14 MET 7 HB2 -0.00 0.01 -0.03 -0.04 2.15 2.08 2jvzA14 MET 7 HB3 -0.00 0.01 0.07 -0.04 2.03 2.07 2jvzA14 MET 7 HG2 -0.00 -0.01 -0.16 -0.04 2.63 2.42 2jvzA14 MET 7 HG3 -0.00 -0.01 -0.40 -0.04 2.56 2.12 2jvzA14 MET 7 HE3 -0.00 0.00 -0.14 -0.04 2.10 1.92 2jvzA14 ILE 8 H -0.00 0.84 0.32 -0.55 8.25 8.86 2jvzA14 ILE 8 HA -0.00 0.19 0.71 -0.75 4.18 4.33 2jvzA14 ILE 8 HB -0.00 0.10 0.19 -0.04 1.89 2.14 2jvzA14 ILE 8 HG12 0.00 -0.06 -0.09 -0.04 1.49 1.30 2jvzA14 ILE 8 HG13 0.00 0.03 -0.09 -0.04 1.21 1.11 2jvzA14 ILE 8 HG23 -0.00 -0.03 -0.18 -0.04 0.93 0.68 2jvzA14 ILE 8 HD13 -0.00 -0.00 -0.31 -0.04 0.88 0.53 2jvzA14 PRO 9 HA -0.00 0.01 0.50 -0.51 4.44 4.44 2jvzA14 PRO 9 HB2 -0.00 -0.04 0.00 -0.04 2.28 2.20 2jvzA14 PRO 9 HB3 -0.00 0.05 0.13 -0.04 2.02 2.15 2jvzA14 PRO 9 HG2 -0.00 0.11 0.07 -0.04 2.03 2.16 2jvzA14 PRO 9 HG3 -0.00 0.04 0.05 -0.04 2.03 2.09 2jvzA14 PRO 9 HD2 -0.00 0.04 0.21 -0.04 3.68 3.89 2jvzA14 PRO 9 HD3 -0.00 0.52 0.36 -0.04 3.65 4.48 2jvzA14 ALA 10 H -0.00 0.13 0.13 -0.55 8.40 8.11 2jvzA14 ALA 10 HA -0.00 0.09 0.61 -0.75 4.34 4.28 2jvzA14 ALA 10 HB3 -0.00 0.05 0.01 -0.04 1.41 1.42 2jvzA14 GLY 11 H -0.00 0.17 0.12 -0.55 8.43 8.17 2jvzA14 GLY 11 HA2 -0.01 0.03 0.44 -0.51 4.01 3.96 2jvzA14 GLY 11 HA3 -0.01 0.27 0.82 -0.51 4.01 4.58 2jvzA14 LYS 12 H -0.01 0.40 -0.77 -0.55 8.42 7.49 2jvzA14 LYS 12 HA -0.01 0.15 0.55 -0.75 4.32 4.25 2jvzA14 LYS 12 HB2 -0.00 0.08 0.04 -0.04 1.87 1.94 2jvzA14 LYS 12 HB3 -0.00 -0.06 -0.04 -0.04 1.79 1.64 2jvzA14 LYS 12 HG2 -0.00 0.07 0.05 -0.04 1.46 1.54 2jvzA14 LYS 12 HG3 -0.01 -0.06 0.08 -0.04 1.46 1.43 2jvzA14 LYS 12 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.61 2jvzA14 LYS 12 HD3 -0.00 -0.05 0.00 -0.04 1.68 1.59 2jvzA14 LYS 12 HE2 -0.01 -0.18 -0.11 -0.04 2.99 2.65 2jvzA14 LYS 12 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.85 2jvzA14 ALA 13 H -0.00 0.48 -0.10 -0.55 8.40 8.23 2jvzA14 ALA 13 HA -0.00 0.06 0.37 -0.75 4.34 4.02 2jvzA14 ALA 13 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 2jvzA14 GLY 14 H -0.01 0.26 -0.61 -0.55 8.43 7.53 2jvzA14 GLY 14 HA2 -0.01 -0.06 0.44 -0.51 4.01 3.88 2jvzA14 GLY 14 HA3 -0.01 0.20 0.32 -0.51 4.01 4.01 2jvzA14 LEU 15 H -0.01 0.39 -0.13 -0.55 8.37 8.07 2jvzA14 LEU 15 HA -0.01 0.10 0.56 -0.75 4.35 4.24 2jvzA14 LEU 15 HB2 -0.02 -0.12 -0.05 -0.04 1.64 1.41 2jvzA14 LEU 15 HB3 -0.03 -0.00 -0.10 -0.04 1.64 1.47 2jvzA14 LEU 15 HG -0.01 0.17 0.17 -0.04 1.64 1.93 2jvzA14 LEU 15 HD13 -0.00 0.04 -0.27 -0.04 0.93 0.66 2jvzA14 LEU 15 HD23 -0.03 -0.02 -0.27 -0.04 0.89 0.54 2jvzA14 VAL 16 H -0.00 0.67 -0.08 -0.55 8.24 8.28 2jvzA14 VAL 16 HA 0.00 0.11 0.51 -0.75 4.13 4.00 2jvzA14 VAL 16 HB -0.00 -0.04 0.04 -0.04 2.12 2.08 2jvzA14 VAL 16 HG13 0.00 -0.00 -0.18 -0.04 0.97 0.75 2jvzA14 VAL 16 HG23 0.00 0.06 -0.10 -0.04 0.95 0.87 2jvzA14 ILE 17 H -0.00 0.79 0.02 -0.55 8.25 8.50 2jvzA14 ILE 17 HA 0.00 0.18 0.77 -0.75 4.18 4.38 2jvzA14 ILE 17 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 2jvzA14 ILE 17 HG12 -0.00 0.55 0.18 -0.04 1.49 2.18 2jvzA14 ILE 17 HG13 -0.00 -0.49 -0.07 -0.04 1.21 0.61 2jvzA14 ILE 17 HG23 0.00 0.05 -0.02 -0.04 0.93 0.92 2jvzA14 ILE 17 HD13 -0.00 0.03 0.00 -0.04 0.88 0.87 2jvzA14 GLY 18 H -0.00 0.45 -0.17 -0.55 8.43 8.16 2jvzA14 GLY 18 HA2 -0.00 0.23 0.37 -0.51 4.01 4.09 2jvzA14 GLY 18 HA3 0.00 -0.41 0.93 -0.51 4.01 4.03 2jvzA14 LYS 19 H -0.00 0.06 0.06 -0.55 8.42 7.99 2jvzA14 LYS 19 HA -0.00 0.01 0.33 -0.75 4.32 3.91 2jvzA14 LYS 19 HB2 -0.01 0.03 -0.11 -0.04 1.87 1.75 2jvzA14 LYS 19 HB3 -0.01 0.12 0.27 -0.04 1.79 2.13 2jvzA14 LYS 19 HG2 -0.01 0.03 0.07 -0.04 1.46 1.51 2jvzA14 LYS 19 HG3 -0.00 0.02 0.11 -0.04 1.46 1.55 2jvzA14 LYS 19 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.70 2jvzA14 LYS 19 HD3 -0.01 -0.11 0.11 -0.04 1.68 1.64 2jvzA14 LYS 19 HE2 -0.00 0.04 0.03 -0.04 2.99 3.01 2jvzA14 LYS 19 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.93 2jvzA14 GLY 20 H 0.00 -0.12 -0.13 -0.55 8.43 7.63 2jvzA14 GLY 20 HA2 0.00 0.06 0.30 -0.51 4.01 3.86 2jvzA14 GLY 20 HA3 0.00 0.23 0.46 -0.51 4.01 4.19 2jvzA14 GLY 21 H 0.00 -0.17 -0.09 -0.55 8.43 7.63 2jvzA14 GLY 21 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 2jvzA14 GLY 21 HA3 0.00 0.22 0.65 -0.51 4.01 4.38 2jvzA14 GLU 22 H 0.00 -0.03 0.08 -0.55 8.60 8.11 2jvzA14 GLU 22 HA 0.01 0.17 0.65 -0.75 4.29 4.37 2jvzA14 GLU 22 HB2 0.00 0.10 0.03 -0.04 2.09 2.19 2jvzA14 GLU 22 HB3 0.00 -0.09 0.22 -0.04 1.99 2.09 2jvzA14 GLU 22 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 2jvzA14 GLU 22 HG3 0.01 -0.02 -0.13 -0.04 2.34 2.16 2jvzA14 THR 23 H 0.01 0.05 -0.01 -0.55 8.28 7.77 2jvzA14 THR 23 HA 0.01 0.23 0.41 -0.75 4.39 4.29 2jvzA14 THR 23 HB 0.01 -0.11 -0.80 -0.04 4.32 3.37 2jvzA14 THR 23 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.98 2jvzA14 ILE 24 H 0.01 0.32 -0.25 -0.55 8.25 7.78 2jvzA14 ILE 24 HA 0.01 0.11 0.33 -0.75 4.18 3.87 2jvzA14 ILE 24 HB 0.00 -0.02 0.20 -0.04 1.89 2.03 2jvzA14 ILE 24 HG12 0.00 0.03 0.01 -0.04 1.49 1.49 2jvzA14 ILE 24 HG13 0.00 0.00 0.03 -0.04 1.21 1.21 2jvzA14 ILE 24 HG23 0.01 0.01 -0.14 -0.04 0.93 0.76 2jvzA14 ILE 24 HD13 0.01 0.01 0.08 -0.04 0.88 0.94 2jvzA14 LYS 25 H 0.01 0.21 -0.66 -0.55 8.42 7.42 2jvzA14 LYS 25 HA 0.01 0.06 0.48 -0.75 4.32 4.12 2jvzA14 LYS 25 HB2 0.01 0.11 0.16 -0.04 1.87 2.11 2jvzA14 LYS 25 HB3 0.01 0.32 0.22 -0.04 1.79 2.30 2jvzA14 LYS 25 HG2 0.01 -0.11 0.07 -0.04 1.46 1.40 2jvzA14 LYS 25 HG3 0.01 0.08 -0.08 -0.04 1.46 1.43 2jvzA14 LYS 25 HD2 0.02 0.12 -0.25 -0.04 1.69 1.53 2jvzA14 LYS 25 HD3 0.02 -0.42 0.01 -0.04 1.68 1.24 2jvzA14 LYS 25 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 2jvzA14 LYS 25 HE3 0.01 0.31 0.16 -0.04 2.99 3.43 2jvzA14 GLN 26 H 0.01 0.47 -0.14 -0.55 8.47 8.26 2jvzA14 GLN 26 HA 0.02 -0.09 0.67 -0.75 4.36 4.20 2jvzA14 GLN 26 HB2 0.01 0.43 0.34 -0.04 2.15 2.90 2jvzA14 GLN 26 HB3 0.01 -0.13 0.11 -0.04 2.02 1.98 2jvzA14 GLN 26 HG2 0.02 -0.17 0.06 -0.04 2.40 2.27 2jvzA14 GLN 26 HG3 0.02 0.18 0.13 -0.04 2.39 2.67 2jvzA14 GLN 26 HE21 0.02 -0.09 -0.07 -0.04 6.97 6.79 2jvzA14 GLN 26 HE22 0.03 0.01 -0.08 -0.04 7.69 7.61 2jvzA14 LEU 27 H 0.01 0.79 0.09 -0.55 8.37 8.72 2jvzA14 LEU 27 HA 0.00 0.00 0.44 -0.75 4.35 4.04 2jvzA14 LEU 27 HB2 0.01 0.04 0.09 -0.04 1.64 1.74 2jvzA14 LEU 27 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 2jvzA14 LEU 27 HG 0.01 0.28 -0.07 -0.04 1.64 1.82 2jvzA14 LEU 27 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.81 2jvzA14 LEU 27 HD23 -0.00 -0.04 -0.01 -0.04 0.89 0.80 2jvzA14 GLN 28 H 0.01 0.28 -0.53 -0.55 8.47 7.68 2jvzA14 GLN 28 HA 0.01 0.65 0.99 -0.75 4.36 5.26 2jvzA14 GLN 28 HB2 0.01 0.02 0.27 -0.04 2.15 2.42 2jvzA14 GLN 28 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 2jvzA14 GLN 28 HG2 0.01 -0.16 0.22 -0.04 2.40 2.43 2jvzA14 GLN 28 HG3 0.01 0.19 0.13 -0.04 2.39 2.68 2jvzA14 GLN 28 HE21 0.01 -0.04 0.00 -0.04 6.97 6.91 2jvzA14 GLN 28 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2jvzA14 GLU 29 H 0.02 0.70 0.22 -0.55 8.60 8.99 2jvzA14 GLU 29 HA 0.02 0.09 0.46 -0.75 4.29 4.10 2jvzA14 GLU 29 HB2 0.02 -0.08 0.30 -0.04 2.09 2.28 2jvzA14 GLU 29 HB3 0.02 0.09 0.10 -0.04 1.99 2.17 2jvzA14 GLU 29 HG2 0.02 0.07 0.17 -0.04 2.34 2.56 2jvzA14 GLU 29 HG3 0.02 -0.09 0.07 -0.04 2.34 2.30 2jvzA14 ARG 30 H 0.02 0.27 0.25 -0.55 8.46 8.44 2jvzA14 ARG 30 HA 0.02 0.11 0.44 -0.75 4.34 4.16 2jvzA14 ARG 30 HB2 0.02 -0.04 0.30 -0.04 1.90 2.14 2jvzA14 ARG 30 HB3 0.01 -0.05 -0.14 -0.04 1.80 1.59 2jvzA14 ARG 30 HG2 0.02 -0.02 -0.07 -0.04 1.67 1.55 2jvzA14 ARG 30 HG3 0.02 0.03 -0.05 -0.04 1.67 1.62 2jvzA14 ARG 30 HD2 0.02 -0.04 -0.08 -0.04 3.22 3.08 2jvzA14 ARG 30 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 2jvzA14 ALA 31 H 0.02 0.45 -0.19 -0.55 8.40 8.14 2jvzA14 ALA 31 HA 0.03 -0.17 0.54 -0.75 4.34 3.99 2jvzA14 ALA 31 HB3 0.01 0.17 0.13 -0.04 1.41 1.68 2jvzA14 GLY 32 H 0.02 0.09 -0.79 -0.55 8.43 7.21 2jvzA14 GLY 32 HA2 0.02 0.05 0.29 -0.51 4.01 3.86 2jvzA14 GLY 32 HA3 0.03 -0.07 0.27 -0.51 4.01 3.73 2jvzA14 VAL 33 H 0.02 0.19 -0.34 -0.55 8.24 7.56 2jvzA14 VAL 33 HA 0.02 0.14 1.02 -0.75 4.13 4.55 2jvzA14 VAL 33 HB 0.01 0.04 -0.23 -0.04 2.12 1.90 2jvzA14 VAL 33 HG13 0.02 -0.01 -0.29 -0.04 0.97 0.65 2jvzA14 VAL 33 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.72 2jvzA14 LYS 34 H 0.01 0.59 0.32 -0.55 8.42 8.79 2jvzA14 LYS 34 HA 0.01 0.10 0.86 -0.75 4.32 4.54 2jvzA14 LYS 34 HB2 0.01 0.00 0.08 -0.04 1.87 1.93 2jvzA14 LYS 34 HB3 0.01 -0.02 0.24 -0.04 1.79 1.98 2jvzA14 LYS 34 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.35 2jvzA14 LYS 34 HG3 0.01 -0.03 -0.30 -0.04 1.46 1.09 2jvzA14 LYS 34 HD2 0.01 0.05 0.04 -0.04 1.69 1.74 2jvzA14 LYS 34 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 2jvzA14 LYS 34 HE2 0.01 0.01 -0.21 -0.04 2.99 2.75 2jvzA14 LYS 34 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 2jvzA14 MET 35 H 0.01 0.24 0.15 -0.55 8.47 8.32 2jvzA14 MET 35 HA 0.01 0.49 1.12 -0.75 4.52 5.37 2jvzA14 MET 35 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 2jvzA14 MET 35 HB3 0.00 -0.05 -0.11 -0.04 2.03 1.83 2jvzA14 MET 35 HG2 0.00 -0.05 -0.16 -0.04 2.63 2.39 2jvzA14 MET 35 HG3 0.01 0.22 -0.18 -0.04 2.56 2.57 2jvzA14 MET 35 HE3 0.00 0.05 -0.01 -0.04 2.10 2.09 2jvzA14 ILE 36 H 0.00 0.60 0.27 -0.55 8.25 8.57 2jvzA14 ILE 36 HA 0.00 0.15 1.03 -0.75 4.18 4.61 2jvzA14 ILE 36 HB 0.00 0.03 -0.09 -0.04 1.89 1.79 2jvzA14 ILE 36 HG12 0.00 -0.02 -0.05 -0.04 1.49 1.38 2jvzA14 ILE 36 HG13 0.00 -0.01 -0.28 -0.04 1.21 0.88 2jvzA14 ILE 36 HG23 0.00 0.03 0.11 -0.04 0.93 1.03 2jvzA14 ILE 36 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 2jvzA14 LEU 37 H 0.00 0.26 0.13 -0.55 8.37 8.22 2jvzA14 LEU 37 HA 0.00 0.41 0.92 -0.75 4.35 4.94 2jvzA14 LEU 37 HB2 0.00 0.05 -0.18 -0.04 1.64 1.47 2jvzA14 LEU 37 HB3 0.00 -0.02 -0.21 -0.04 1.64 1.37 2jvzA14 LEU 37 HG 0.00 -0.04 -0.19 -0.04 1.64 1.37 2jvzA14 LEU 37 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 2jvzA14 LEU 37 HD23 0.00 -0.02 -0.17 -0.04 0.89 0.66 2jvzA14 ILE 38 H 0.00 0.26 0.08 -0.55 8.25 8.04 2jvzA14 ILE 38 HA 0.00 -0.03 0.50 -0.75 4.18 3.89 2jvzA14 ILE 38 HB 0.00 0.09 0.21 -0.04 1.89 2.15 2jvzA14 ILE 38 HG12 0.00 0.08 0.12 -0.04 1.49 1.65 2jvzA14 ILE 38 HG13 0.00 -0.01 0.08 -0.04 1.21 1.24 2jvzA14 ILE 38 HG23 0.00 -0.05 -0.11 -0.04 0.93 0.73 2jvzA14 ILE 38 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.79 2jvzA14 GLN 39 H 0.00 0.17 0.28 -0.55 8.47 8.37 2jvzA14 GLN 39 HA 0.00 0.24 0.56 -0.75 4.36 4.40 2jvzA14 GLN 39 HB2 0.00 -0.07 0.16 -0.04 2.15 2.21 2jvzA14 GLN 39 HB3 0.00 0.07 -0.05 -0.04 2.02 2.00 2jvzA14 GLN 39 HG2 0.00 -0.07 -0.09 -0.04 2.40 2.20 2jvzA14 GLN 39 HG3 0.00 0.26 -0.30 -0.04 2.39 2.31 2jvzA14 GLN 39 HE21 0.00 0.28 0.13 -0.04 6.97 7.34 2jvzA14 GLN 39 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.60 2jvzA14 ASP 40 H 0.00 0.10 0.02 -0.55 8.40 7.97 2jvzA14 ASP 40 HA 0.00 0.15 0.27 -0.75 4.63 4.30 2jvzA14 ASP 40 HB2 0.00 -0.02 -0.00 -0.04 2.71 2.65 2jvzA14 ASP 40 HB3 0.00 0.05 0.16 -0.04 2.70 2.87 2jvzA14 GLY 41 H 0.00 0.23 -1.10 -0.55 8.43 7.01 2jvzA14 GLY 41 HA2 -0.00 0.03 0.31 -0.51 4.01 3.83 2jvzA14 GLY 41 HA3 0.00 0.10 0.51 -0.51 4.01 4.11 2jvzA14 SER 42 H 0.00 0.47 -0.45 -0.55 8.46 7.93 2jvzA14 SER 42 HA -0.00 0.19 0.64 -0.75 4.49 4.57 2jvzA14 SER 42 HB2 0.00 0.06 0.06 -0.04 3.95 4.03 2jvzA14 SER 42 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 2jvzA14 GLN 43 H 0.00 0.12 0.08 -0.55 8.47 8.12 2jvzA14 GLN 43 HA 0.00 0.06 0.30 -0.75 4.36 3.96 2jvzA14 GLN 43 HB2 0.00 0.22 -0.07 -0.04 2.15 2.26 2jvzA14 GLN 43 HB3 0.00 -0.04 0.16 -0.04 2.02 2.10 2jvzA14 GLN 43 HG2 0.00 -0.07 -0.23 -0.04 2.40 2.06 2jvzA14 GLN 43 HG3 0.00 0.02 -0.11 -0.04 2.39 2.25 2jvzA14 GLN 43 HE21 0.00 0.00 -0.03 -0.04 6.97 6.91 2jvzA14 GLN 43 HE22 0.00 0.03 -0.01 -0.04 7.69 7.67 2jvzA14 ASN 44 H 0.00 0.12 0.06 -0.55 8.53 8.17 2jvzA14 ASN 44 HA -0.00 0.04 0.58 -0.75 4.76 4.62 2jvzA14 ASN 44 HB2 0.00 -0.01 0.16 -0.04 2.88 2.99 2jvzA14 ASN 44 HB3 -0.00 0.14 0.00 -0.04 2.79 2.89 2jvzA14 ASN 44 HD21 0.00 0.02 0.09 -0.04 7.03 7.10 2jvzA14 ASN 44 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 2jvzA14 THR 45 H -0.00 0.46 -0.25 -0.55 8.28 7.94 2jvzA14 THR 45 HA -0.00 0.14 0.51 -0.75 4.39 4.29 2jvzA14 THR 45 HB -0.00 0.32 -0.11 -0.04 4.32 4.49 2jvzA14 THR 45 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20 2jvzA14 ASN 46 H -0.00 0.08 0.04 -0.55 8.53 8.10 2jvzA14 ASN 46 HA -0.00 0.16 0.59 -0.75 4.76 4.75 2jvzA14 ASN 46 HB2 -0.00 -0.02 0.06 -0.04 2.88 2.88 2jvzA14 ASN 46 HB3 -0.00 0.01 0.11 -0.04 2.79 2.86 2jvzA14 ASN 46 HD21 -0.00 0.00 0.04 -0.04 7.03 7.03 2jvzA14 ASN 46 HD22 -0.00 0.00 -0.02 -0.04 7.74 7.69 2jvzA14 VAL 47 H -0.00 0.00 -0.56 -0.55 8.24 7.13 2jvzA14 VAL 47 HA -0.00 0.14 0.80 -0.75 4.13 4.31 2jvzA14 VAL 47 HB -0.00 0.04 -0.02 -0.04 2.12 2.10 2jvzA14 VAL 47 HG13 -0.00 0.03 0.07 -0.04 0.97 1.03 2jvzA14 VAL 47 HG23 -0.00 -0.03 -0.08 -0.04 0.95 0.80 2jvzA14 ASP 48 H -0.00 0.04 0.13 -0.55 8.40 8.02 2jvzA14 ASP 48 HA -0.00 0.19 0.60 -0.75 4.63 4.67 2jvzA14 ASP 48 HB2 -0.00 0.01 -0.18 -0.04 2.71 2.50 2jvzA14 ASP 48 HB3 -0.00 -0.10 0.08 -0.04 2.70 2.64 2jvzA14 LYS 49 H -0.00 0.51 0.23 -0.55 8.42 8.60 2jvzA14 LYS 49 HA 0.00 0.19 0.80 -0.75 4.32 4.56 2jvzA14 LYS 49 HB2 -0.00 -0.10 0.09 -0.04 1.87 1.82 2jvzA14 LYS 49 HB3 0.00 -0.09 0.07 -0.04 1.79 1.73 2jvzA14 LYS 49 HG2 -0.00 0.19 -0.05 -0.04 1.46 1.56 2jvzA14 LYS 49 HG3 -0.00 -0.12 -0.08 -0.04 1.46 1.22 2jvzA14 LYS 49 HD2 -0.00 -0.19 -0.00 -0.04 1.69 1.46 2jvzA14 LYS 49 HD3 -0.00 0.35 0.12 -0.04 1.68 2.10 2jvzA14 LYS 49 HE2 -0.00 -0.11 -0.07 -0.04 2.99 2.77 2jvzA14 LYS 49 HE3 -0.00 -0.21 0.04 -0.04 2.99 2.77 2jvzA14 PRO 50 HA 0.00 0.09 0.51 -0.51 4.44 4.53 2jvzA14 PRO 50 HB2 0.00 0.06 -0.05 -0.04 2.28 2.25 2jvzA14 PRO 50 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 2jvzA14 PRO 50 HG2 0.00 0.01 0.17 -0.04 2.03 2.16 2jvzA14 PRO 50 HG3 0.00 0.05 0.08 -0.04 2.03 2.12 2jvzA14 PRO 50 HD2 0.00 0.02 0.29 -0.04 3.68 3.96 2jvzA14 PRO 50 HD3 0.00 0.21 0.22 -0.04 3.65 4.04 2jvzA14 LEU 51 H 0.00 0.60 0.32 -0.55 8.37 8.74 2jvzA14 LEU 51 HA 0.00 0.18 0.83 -0.75 4.35 4.61 2jvzA14 LEU 51 HB2 0.00 -0.01 -0.04 -0.04 1.64 1.55 2jvzA14 LEU 51 HB3 0.00 0.04 0.20 -0.04 1.64 1.84 2jvzA14 LEU 51 HG 0.00 -0.00 -0.13 -0.04 1.64 1.46 2jvzA14 LEU 51 HD13 0.00 -0.00 -0.37 -0.04 0.93 0.51 2jvzA14 LEU 51 HD23 0.00 -0.01 -0.26 -0.04 0.89 0.57 2jvzA14 ARG 52 H 0.00 0.50 0.20 -0.55 8.46 8.61 2jvzA14 ARG 52 HA 0.00 0.45 1.03 -0.75 4.34 5.07 2jvzA14 ARG 52 HB2 0.00 -0.02 0.21 -0.04 1.90 2.04 2jvzA14 ARG 52 HB3 0.00 0.00 -0.07 -0.04 1.80 1.70 2jvzA14 ARG 52 HG2 0.00 -0.03 -0.08 -0.04 1.67 1.53 2jvzA14 ARG 52 HG3 0.00 0.02 -0.21 -0.04 1.67 1.44 2jvzA14 ARG 52 HD2 0.00 -0.03 -0.25 -0.04 3.22 2.90 2jvzA14 ARG 52 HD3 0.00 0.02 0.02 -0.04 3.22 3.23 2jvzA14 ILE 53 H 0.00 0.56 0.30 -0.55 8.25 8.56 2jvzA14 ILE 53 HA 0.01 0.15 0.77 -0.75 4.18 4.35 2jvzA14 ILE 53 HB 0.00 -0.15 0.23 -0.04 1.89 1.93 2jvzA14 ILE 53 HG12 0.00 0.04 -0.14 -0.04 1.49 1.35 2jvzA14 ILE 53 HG13 0.00 0.05 -0.09 -0.04 1.21 1.13 2jvzA14 ILE 53 HG23 0.01 0.01 -0.20 -0.04 0.93 0.71 2jvzA14 ILE 53 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 2jvzA14 ILE 54 H 0.01 0.71 0.19 -0.55 8.25 8.60 2jvzA14 ILE 54 HA 0.01 0.24 0.99 -0.75 4.18 4.67 2jvzA14 ILE 54 HB 0.01 -0.03 0.27 -0.04 1.89 2.10 2jvzA14 ILE 54 HG12 0.01 -0.03 -0.15 -0.04 1.49 1.27 2jvzA14 ILE 54 HG13 0.01 0.14 -0.10 -0.04 1.21 1.21 2jvzA14 ILE 54 HG23 0.01 -0.02 -0.06 -0.04 0.93 0.82 2jvzA14 ILE 54 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 2jvzA14 GLY 55 H 0.01 0.51 0.30 -0.55 8.43 8.71 2jvzA14 GLY 55 HA2 0.02 0.05 0.41 -0.51 4.01 3.97 2jvzA14 GLY 55 HA3 0.02 0.10 0.42 -0.51 4.01 4.04 2jvzA14 ASP 56 H 0.03 0.18 0.17 -0.55 8.40 8.23 2jvzA14 ASP 56 HA 0.03 0.18 0.61 -0.75 4.63 4.70 2jvzA14 ASP 56 HB2 0.05 -0.04 0.15 -0.04 2.71 2.83 2jvzA14 ASP 56 HB3 0.05 -0.01 0.09 -0.04 2.70 2.79 2jvzA14 PRO 57 HA 0.03 0.12 0.27 -0.51 4.44 4.35 2jvzA14 PRO 57 HB2 0.07 -0.01 0.09 -0.04 2.28 2.38 2jvzA14 PRO 57 HB3 0.03 0.08 0.08 -0.04 2.02 2.17 2jvzA14 PRO 57 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 2jvzA14 PRO 57 HG3 0.02 0.12 0.11 -0.04 2.03 2.24 2jvzA14 PRO 57 HD2 0.04 0.08 0.22 -0.04 3.68 3.97 2jvzA14 PRO 57 HD3 0.03 0.22 0.29 -0.04 3.65 4.14 2jvzA14 TYR 58 H 0.16 0.13 -0.18 -0.55 8.29 7.85 2jvzA14 TYR 58 HA -0.01 0.08 0.35 -0.75 4.56 4.23 2jvzA14 TYR 58 HB2 -0.01 0.00 0.08 -0.04 3.06 3.09 2jvzA14 TYR 58 HB3 -0.01 -0.00 0.01 -0.04 2.98 2.93 2jvzA14 TYR 58 HD2 -0.03 -0.01 -0.11 -0.04 7.15 6.96 2jvzA14 TYR 58 HE2 -0.06 0.04 -0.04 -0.04 6.85 6.75 2jvzA14 LYS 59 H 0.12 0.16 -0.30 -0.55 8.42 7.85 2jvzA14 LYS 59 HA 0.04 0.05 0.46 -0.75 4.32 4.11 2jvzA14 LYS 59 HB2 0.04 0.07 0.08 -0.04 1.87 2.02 2jvzA14 LYS 59 HB3 0.04 0.21 0.02 -0.04 1.79 2.02 2jvzA14 LYS 59 HG2 0.10 -0.01 -0.04 -0.04 1.46 1.47 2jvzA14 LYS 59 HG3 0.11 -0.14 0.03 -0.04 1.46 1.41 2jvzA14 LYS 59 HD2 0.04 -0.27 0.13 -0.04 1.69 1.55 2jvzA14 LYS 59 HD3 0.04 0.21 0.01 -0.04 1.68 1.90 2jvzA14 LYS 59 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 2jvzA14 LYS 59 HE3 0.05 -0.06 0.01 -0.04 2.99 2.94 2jvzA14 VAL 60 H 0.02 0.54 -0.19 -0.55 8.24 8.06 2jvzA14 VAL 60 HA 0.00 0.03 0.29 -0.75 4.13 3.70 2jvzA14 VAL 60 HB 0.00 0.10 -0.01 -0.04 2.12 2.17 2jvzA14 VAL 60 HG13 -0.00 -0.03 -0.10 -0.04 0.97 0.79 2jvzA14 VAL 60 HG23 0.01 0.08 -0.29 -0.04 0.95 0.71 2jvzA14 GLN 61 H -0.05 0.42 -0.46 -0.55 8.47 7.83 2jvzA14 GLN 61 HA -0.04 0.01 0.38 -0.75 4.36 3.95 2jvzA14 GLN 61 HB2 -0.06 0.02 0.06 -0.04 2.15 2.12 2jvzA14 GLN 61 HB3 -0.21 0.15 0.13 -0.04 2.02 2.06 2jvzA14 GLN 61 HG2 -0.11 -0.01 -0.04 -0.04 2.40 2.20 2jvzA14 GLN 61 HG3 -0.10 -0.01 -0.17 -0.04 2.39 2.07 2jvzA14 GLN 61 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2jvzA14 GLN 61 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.60 2jvzA14 GLN 62 H -0.13 0.47 -0.07 -0.55 8.47 8.19 2jvzA14 GLN 62 HA 0.01 0.03 0.43 -0.75 4.36 4.08 2jvzA14 GLN 62 HB2 -0.01 0.09 0.05 -0.04 2.15 2.25 2jvzA14 GLN 62 HB3 0.13 -0.11 -0.06 -0.04 2.02 1.94 2jvzA14 GLN 62 HG2 -0.50 0.34 0.17 -0.04 2.40 2.37 2jvzA14 GLN 62 HG3 -0.34 0.23 0.06 -0.04 2.39 2.30 2jvzA14 GLN 62 HE21 -0.35 -0.03 -0.04 -0.04 6.97 6.51 2jvzA14 GLN 62 HE22 -1.09 0.01 0.00 -0.04 7.69 6.57 2jvzA14 ALA 63 H -0.00 0.43 -0.30 -0.55 8.40 7.98 2jvzA14 ALA 63 HA -0.00 0.07 0.57 -0.75 4.34 4.22 2jvzA14 ALA 63 HB3 0.01 0.10 0.10 -0.04 1.41 1.58 2jvzA14 CYS 64 H -0.01 0.59 -0.10 -0.55 8.50 8.43 2jvzA14 CYS 64 HA -0.01 -0.01 0.29 -0.75 4.58 4.10 2jvzA14 CYS 64 HB2 -0.01 -0.09 0.01 -0.04 2.97 2.85 2jvzA14 CYS 64 HB3 -0.01 0.15 0.15 -0.04 2.97 3.22 2jvzA14 GLU 65 H -0.01 0.36 -0.31 -0.55 8.60 8.09 2jvzA14 GLU 65 HA -0.01 0.05 0.43 -0.75 4.29 4.00 2jvzA14 GLU 65 HB2 -0.01 -0.03 -0.00 -0.04 2.09 2.01 2jvzA14 GLU 65 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 2jvzA14 GLU 65 HG2 0.01 0.18 0.01 -0.04 2.34 2.50 2jvzA14 GLU 65 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.25 2jvzA14 MET 66 H -0.04 0.28 -0.37 -0.55 8.47 7.79 2jvzA14 MET 66 HA -0.09 -0.00 0.42 -0.75 4.52 4.09 2jvzA14 MET 66 HB2 -0.18 -0.04 0.17 -0.04 2.15 2.05 2jvzA14 MET 66 HB3 -0.19 0.12 0.15 -0.04 2.03 2.08 2jvzA14 MET 66 HG2 -0.05 0.29 0.27 -0.04 2.63 3.10 2jvzA14 MET 66 HG3 -0.06 0.03 -0.09 -0.04 2.56 2.40 2jvzA14 MET 66 HE3 -0.03 -0.02 0.04 -0.04 2.10 2.05 2jvzA14 VAL 67 H -0.03 0.77 -0.09 -0.55 8.24 8.34 2jvzA14 VAL 67 HA -0.01 0.02 0.44 -0.75 4.13 3.83 2jvzA14 VAL 67 HB -0.01 0.16 0.07 -0.04 2.12 2.30 2jvzA14 VAL 67 HG13 -0.00 -0.03 -0.12 -0.04 0.97 0.78 2jvzA14 VAL 67 HG23 -0.01 0.08 -0.04 -0.04 0.95 0.94 2jvzA14 MET 68 H -0.01 0.35 -0.47 -0.55 8.47 7.79 2jvzA14 MET 68 HA -0.00 0.06 0.54 -0.75 4.52 4.37 2jvzA14 MET 68 HB2 -0.01 0.15 0.10 -0.04 2.15 2.34 2jvzA14 MET 68 HB3 -0.00 -0.06 0.08 -0.04 2.03 2.01 2jvzA14 MET 68 HG2 -0.00 -0.09 -0.02 -0.04 2.63 2.48 2jvzA14 MET 68 HG3 -0.01 0.42 0.16 -0.04 2.56 3.08 2jvzA14 MET 68 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2jvzA14 ASP 69 H -0.02 0.23 -0.24 -0.55 8.40 7.83 2jvzA14 ASP 69 HA -0.00 0.04 0.33 -0.75 4.63 4.24 2jvzA14 ASP 69 HB2 -0.04 0.13 0.05 -0.04 2.71 2.80 2jvzA14 ASP 69 HB3 -0.06 0.02 0.19 -0.04 2.70 2.81 2jvzA14 ILE 70 H 0.01 0.73 0.05 -0.55 8.25 8.50 2jvzA14 ILE 70 HA 0.17 0.14 0.82 -0.75 4.18 4.56 2jvzA14 ILE 70 HB 0.16 0.11 0.13 -0.04 1.89 2.25 2jvzA14 ILE 70 HG12 0.03 0.12 -0.14 -0.04 1.49 1.45 2jvzA14 ILE 70 HG13 0.01 0.50 0.19 -0.04 1.21 1.87 2jvzA14 ILE 70 HG23 0.20 -0.06 -0.13 -0.04 0.93 0.90 2jvzA14 ILE 70 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.68 2jvzA14 LEU 71 H 0.02 0.30 -0.29 -0.55 8.37 7.86 2jvzA14 LEU 71 HA 0.01 -0.03 0.38 -0.75 4.35 3.95 2jvzA14 LEU 71 HB2 0.01 0.01 0.11 -0.04 1.64 1.72 2jvzA14 LEU 71 HB3 0.01 0.16 0.16 -0.04 1.64 1.93 2jvzA14 LEU 71 HG 0.00 -0.13 0.05 -0.04 1.64 1.52 2jvzA14 LEU 71 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2jvzA14 LEU 71 HD23 0.00 0.01 -0.23 -0.04 0.89 0.63 2jvzA14 ARG 72 H 0.02 0.24 -0.57 -0.55 8.46 7.60 2jvzA14 ARG 72 HA 0.01 0.02 0.25 -0.75 4.34 3.86 2jvzA14 ARG 72 HB2 0.01 -0.07 0.07 -0.04 1.90 1.87 2jvzA14 ARG 72 HB3 0.01 0.16 0.12 -0.04 1.80 2.06 2jvzA14 ARG 72 HG2 0.03 0.01 0.08 -0.04 1.67 1.75 2jvzA14 ARG 72 HG3 0.04 -0.05 -0.15 -0.04 1.67 1.47 2jvzA14 ARG 72 HD2 0.05 -0.02 -0.06 -0.04 3.22 3.16 2jvzA14 ARG 72 HD3 0.02 0.00 -0.58 -0.04 3.22 2.63 2jvzA14 GLU 73 H 0.01 0.19 -0.86 -0.55 8.60 7.40 2jvzA14 GLU 73 HA -0.01 0.04 0.23 -0.75 4.29 3.80 2jvzA14 GLU 73 HB2 -0.03 0.16 -0.01 -0.04 2.09 2.16 2jvzA14 GLU 73 HB3 -0.03 0.00 0.01 -0.04 1.99 1.93 2jvzA14 GLU 73 HG2 -0.11 -0.17 -0.33 -0.04 2.34 1.68 2jvzA14 GLU 73 HG3 -0.05 -0.29 -0.09 -0.04 2.34 1.87 2jvzA14 ARG 74 H -0.02 0.11 -0.19 -0.55 8.46 7.80 2jvzA14 ARG 74 HA -0.01 0.15 0.43 -0.75 4.34 4.15 2jvzA14 ARG 74 HB2 -0.02 0.43 0.06 -0.04 1.90 2.33 2jvzA14 ARG 74 HB3 -0.03 -0.39 -0.06 -0.04 1.80 1.28 2jvzA14 ARG 74 HG2 -0.02 -0.01 -0.19 -0.04 1.67 1.41 2jvzA14 ARG 74 HG3 -0.01 0.07 0.02 -0.04 1.67 1.71 2jvzA14 ARG 74 HD2 -0.02 0.08 0.00 -0.04 3.22 3.24 2jvzA14 ARG 74 HD3 -0.02 -0.10 -0.03 -0.04 3.22 3.03 2jvzA14 ASP 75 H -0.03 -0.07 0.11 -0.55 8.40 7.86 2jvzA14 ASP 75 HA -0.03 0.05 0.25 -0.75 4.63 4.15 2jvzA14 ASP 75 HB2 -0.02 -0.00 0.18 -0.04 2.71 2.83 2jvzA14 ASP 75 HB3 -0.02 0.18 -0.06 -0.04 2.70 2.76 2jvzA14 GLN 76 H -0.05 -0.16 0.08 -0.55 8.47 7.79 2jvzA14 GLN 76 HA -0.05 0.21 0.51 -0.75 4.36 4.27 2jvzA14 GLN 76 HB2 -0.08 -0.13 0.17 -0.04 2.15 2.07 2jvzA14 GLN 76 HB3 -0.06 0.10 0.04 -0.04 2.02 2.06 2jvzA14 GLN 76 HG2 -0.03 0.07 -0.04 -0.04 2.40 2.35 2jvzA14 GLN 76 HG3 -0.04 -0.17 0.04 -0.04 2.39 2.18 2jvzA14 GLN 76 HE21 -0.04 -0.03 -0.03 -0.04 6.97 6.83 2jvzA14 GLN 76 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.66 2jvzA14 GLY 77 H -0.13 0.11 -0.01 -0.55 8.43 7.86 2jvzA14 GLY 77 HA2 -0.18 0.21 0.86 -0.51 4.01 4.39 2jvzA14 GLY 77 HA3 -0.27 0.10 0.32 -0.51 4.01 3.65 2jvzA14 GLY 78 H -0.13 0.23 -0.13 -0.55 8.43 7.85 2jvzA14 GLY 78 HA2 -0.13 0.29 0.80 -0.51 4.01 4.46 2jvzA14 GLY 78 HA3 -0.03 0.12 0.30 -0.51 4.01 3.89 2jvzA14 PHE 79 H -0.38 0.06 -0.67 -0.55 8.34 6.80 2jvzA14 PHE 79 HA -0.02 0.09 0.20 -0.75 4.62 4.14 2jvzA14 PHE 79 HB2 -0.04 0.05 -0.31 -0.04 3.15 2.81 2jvzA14 PHE 79 HB3 -0.03 -0.06 -0.26 -0.04 3.06 2.67 2jvzA14 PHE 79 HD2 -0.03 -0.02 -0.21 -0.04 7.28 6.98 2jvzA14 PHE 79 HE2 -0.02 0.01 -0.00 -0.04 7.38 7.32 2jvzA14 PHE 79 HZ -0.02 -0.02 0.00 -0.04 7.32 7.24 2jvzA14 GLY 80 H 0.07 0.48 -0.86 -0.55 8.43 7.58 2jvzA14 GLY 80 HA2 0.02 0.11 0.22 -0.51 4.01 3.86 2jvzA14 GLY 80 HA3 0.03 0.10 0.47 -0.51 4.01 4.10 2jvzA14 ASP 81 H 0.08 0.22 -0.26 -0.55 8.40 7.91 2jvzA14 ASP 81 HA 0.00 0.11 0.40 -0.75 4.63 4.39 2jvzA14 ASP 81 HB2 0.01 0.13 0.05 -0.04 2.71 2.86 2jvzA14 ASP 81 HB3 0.02 -0.06 -0.39 -0.04 2.70 2.23 2jvzA14 ARG 82 H 0.01 0.00 -0.00 -0.55 8.46 7.92 2jvzA14 ARG 82 HA -0.10 0.10 0.23 -0.75 4.34 3.81 2jvzA14 ARG 82 HB2 -0.18 0.29 0.42 -0.04 1.90 2.39 2jvzA14 ARG 82 HB3 -0.27 0.00 -0.11 -0.04 1.80 1.38 2jvzA14 ARG 82 HG2 -0.41 -0.05 -0.16 -0.04 1.67 1.01 2jvzA14 ARG 82 HG3 -0.31 0.02 0.06 -0.04 1.67 1.40 2jvzA14 ARG 82 HD2 -0.37 0.04 0.05 -0.04 3.22 2.89 2jvzA14 ARG 82 HD3 -0.81 -0.04 -0.06 -0.04 3.22 2.27 2jvzA14 ASN 83 H -0.07 -0.04 0.07 -0.55 8.53 7.94 2jvzA14 ASN 83 HA -0.03 0.04 0.28 -0.75 4.76 4.30 2jvzA14 ASN 83 HB2 0.12 -0.09 -0.22 -0.04 2.88 2.65 2jvzA14 ASN 83 HB3 -0.31 0.19 0.28 -0.04 2.79 2.91 2jvzA14 ASN 83 HD21 -0.01 -0.07 0.02 -0.04 7.03 6.93 2jvzA14 ASN 83 HD22 0.03 0.06 0.06 -0.04 7.74 7.85 2jvzA14 GLU 84 H -0.12 -0.04 -0.14 -0.55 8.60 7.75 2jvzA14 GLU 84 HA -0.03 -0.03 0.79 -0.75 4.29 4.26 2jvzA14 GLU 84 HB2 -0.24 0.16 -0.53 -0.04 2.09 1.44 2jvzA14 GLU 84 HB3 -0.43 -0.04 -0.14 -0.04 1.99 1.34 2jvzA14 GLU 84 HG2 0.22 0.00 -0.14 -0.04 2.34 2.38 2jvzA14 GLU 84 HG3 0.02 -0.02 -0.17 -0.04 2.34 2.14 2jvzA14 TYR 85 H -0.28 0.18 0.05 -0.55 8.29 7.69 2jvzA14 TYR 85 HA -0.07 0.08 0.26 -0.75 4.56 4.08 2jvzA14 TYR 85 HB2 -0.09 0.12 0.13 -0.04 3.06 3.17 2jvzA14 TYR 85 HB3 -0.13 0.24 0.02 -0.04 2.98 3.07 2jvzA14 TYR 85 HD2 -0.08 0.11 -0.40 -0.04 7.15 6.74 2jvzA14 TYR 85 HE2 -0.08 0.07 -0.09 -0.04 6.85 6.72 2jvzA14 GLY 86 H 0.15 0.09 0.10 -0.55 8.43 8.22 2jvzA14 GLY 86 HA2 0.01 0.21 0.76 -0.51 4.01 4.48 2jvzA14 GLY 86 HA3 0.04 0.04 0.14 -0.51 4.01 3.71 2jvzA14 SER 87 H 0.15 -0.01 0.09 -0.55 8.46 8.14 2jvzA14 SER 87 HA 0.04 0.04 0.51 -0.75 4.49 4.32 2jvzA14 SER 87 HB2 0.07 -0.15 0.01 -0.04 3.95 3.84 2jvzA14 SER 87 HB3 0.05 0.35 0.17 -0.04 3.93 4.45 2jvzA14 ARG 88 H 0.04 0.17 0.08 -0.55 8.46 8.19 2jvzA14 ARG 88 HA 0.01 0.16 0.56 -0.75 4.34 4.32 2jvzA14 ARG 88 HB2 -0.02 0.03 -0.00 -0.04 1.90 1.87 2jvzA14 ARG 88 HB3 -0.03 -0.03 0.10 -0.04 1.80 1.80 2jvzA14 ARG 88 HG2 0.02 0.02 -0.00 -0.04 1.67 1.67 2jvzA14 ARG 88 HG3 0.03 0.00 -0.02 -0.04 1.67 1.64 2jvzA14 ARG 88 HD2 0.03 -0.11 0.00 -0.04 3.22 3.10 2jvzA14 ARG 88 HD3 0.03 0.06 -0.08 -0.04 3.22 3.19 2jvzA14 ILE 89 H -0.18 0.15 0.00 -0.55 8.25 7.68 2jvzA14 ILE 89 HA -1.10 0.07 0.27 -0.75 4.18 2.67 2jvzA14 ILE 89 HB -0.18 0.11 0.21 -0.04 1.89 1.99 2jvzA14 ILE 89 HG12 -0.75 -0.01 -0.09 -0.04 1.49 0.61 2jvzA14 ILE 89 HG13 -0.19 -0.19 -0.41 -0.04 1.21 0.38 2jvzA14 ILE 89 HG23 -0.30 0.03 -0.31 -0.04 0.93 0.31 2jvzA14 ILE 89 HD13 0.01 0.03 -0.13 -0.04 0.88 0.75 2jvzA14 GLY 90 H -0.79 0.43 -0.02 -0.55 8.43 7.50 2jvzA14 GLY 90 HA2 -1.34 -0.01 0.21 -0.51 4.01 2.35 2jvzA14 GLY 90 HA3 -0.41 0.03 0.28 -0.51 4.01 3.40 2jvzA14 GLY 91 H -0.29 0.09 -0.36 -0.55 8.43 7.32 2jvzA14 GLY 91 HA2 0.03 -0.09 0.35 -0.51 4.01 3.78 2jvzA14 GLY 91 HA3 -0.01 0.18 0.63 -0.51 4.01 4.31 2jvzA14 GLY 92 H 0.10 0.03 0.11 -0.55 8.43 8.13 2jvzA14 GLY 92 HA2 0.08 -0.06 0.43 -0.51 4.01 3.95 2jvzA14 GLY 92 HA3 0.19 0.43 1.08 -0.51 4.01 5.20 2jvzA14 ILE 93 H 0.08 0.18 0.24 -0.55 8.25 8.19 2jvzA14 ILE 93 HA 0.03 0.08 0.71 -0.75 4.18 4.25 2jvzA14 ILE 93 HB 0.00 -0.00 0.16 -0.04 1.89 2.01 2jvzA14 ILE 93 HG12 0.02 -0.05 -0.33 -0.04 1.49 1.09 2jvzA14 ILE 93 HG13 0.03 -0.05 0.06 -0.04 1.21 1.20 2jvzA14 ILE 93 HG23 -0.01 0.01 0.05 -0.04 0.93 0.93 2jvzA14 ILE 93 HD13 0.01 0.03 -0.35 -0.04 0.88 0.53 2jvzA14 ASP 94 H 0.00 0.17 -0.06 -0.55 8.40 7.97 2jvzA14 ASP 94 HA 0.02 0.33 0.86 -0.75 4.63 5.09 2jvzA14 ASP 94 HB2 0.00 0.00 -0.14 -0.04 2.71 2.54 2jvzA14 ASP 94 HB3 0.00 -0.08 -0.34 -0.04 2.70 2.24 2jvzA14 VAL 95 H -0.04 0.60 0.16 -0.55 8.24 8.41 2jvzA14 VAL 95 HA -0.01 0.20 0.66 -0.75 4.13 4.22 2jvzA14 VAL 95 HB -0.04 -0.01 -0.05 -0.04 2.12 1.98 2jvzA14 VAL 95 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 2jvzA14 VAL 95 HG23 -0.11 0.02 -0.06 -0.04 0.95 0.75 2jvzA14 PRO 96 HA 0.02 0.04 -0.02 -0.51 4.44 3.97 2jvzA14 PRO 96 HB2 0.03 -0.01 -0.13 -0.04 2.28 2.13 2jvzA14 PRO 96 HB3 0.02 -0.01 -0.13 -0.04 2.02 1.87 2jvzA14 PRO 96 HG2 0.02 0.06 0.06 -0.04 2.03 2.12 2jvzA14 PRO 96 HG3 0.02 0.04 -0.03 -0.04 2.03 2.02 2jvzA14 PRO 96 HD2 0.00 0.19 0.05 -0.04 3.68 3.89 2jvzA14 PRO 96 HD3 0.01 0.07 -0.17 -0.04 3.65 3.51 2jvzA14 VAL 97 H 0.05 0.91 0.27 -0.55 8.24 8.92 2jvzA14 VAL 97 HA 0.02 0.23 0.83 -0.75 4.13 4.46 2jvzA14 VAL 97 HB 0.18 0.02 0.17 -0.04 2.12 2.45 2jvzA14 VAL 97 HG13 0.04 0.02 -0.21 -0.04 0.97 0.77 2jvzA14 VAL 97 HG23 0.03 0.06 -0.10 -0.04 0.95 0.90 2jvzA14 PRO 98 HA 0.06 0.08 0.27 -0.51 4.44 4.34 2jvzA14 PRO 98 HB2 -0.29 -0.09 0.07 -0.04 2.28 1.94 2jvzA14 PRO 98 HB3 0.14 0.06 0.04 -0.04 2.02 2.22 2jvzA14 PRO 98 HG2 -0.01 0.10 0.06 -0.04 2.03 2.14 2jvzA14 PRO 98 HG3 0.05 0.06 0.02 -0.04 2.03 2.12 2jvzA14 PRO 98 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 2jvzA14 PRO 98 HD3 0.02 0.35 0.09 -0.04 3.65 4.07 2jvzA14 ARG 99 H 0.08 0.64 0.36 -0.55 8.46 8.99 2jvzA14 ARG 99 HA 0.03 0.07 0.38 -0.75 4.34 4.07 2jvzA14 ARG 99 HB2 0.04 -0.02 0.10 -0.04 1.90 1.98 2jvzA14 ARG 99 HB3 0.05 0.20 0.24 -0.04 1.80 2.25 2jvzA14 ARG 99 HG2 0.09 0.05 0.20 -0.04 1.67 1.96 2jvzA14 ARG 99 HG3 0.14 -0.12 0.03 -0.04 1.67 1.68 2jvzA14 ARG 99 HD2 0.04 0.06 -0.00 -0.04 3.22 3.28 2jvzA14 ARG 99 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 2jvzA14 HIS 100 H 0.19 0.09 -0.34 -0.55 8.41 7.80 2jvzA14 HIS 100 HA 0.01 0.14 0.53 -0.75 4.63 4.56 2jvzA14 HIS 100 HB2 0.01 0.04 0.11 -0.04 3.26 3.38 2jvzA14 HIS 100 HB3 0.01 -0.00 0.06 -0.04 3.20 3.22 2jvzA14 HIS 100 HD2 0.01 0.02 -0.11 -0.04 6.97 6.84 2jvzA14 HIS 100 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 2jvzA14 SER 101 H -0.28 0.55 -0.34 -0.55 8.46 7.84 2jvzA14 SER 101 HA -0.17 0.20 0.79 -0.75 4.49 4.55 2jvzA14 SER 101 HB2 -0.20 0.10 0.02 -0.04 3.95 3.82 2jvzA14 SER 101 HB3 -0.15 0.00 0.02 -0.04 3.93 3.76 2jvzA14 VAL 102 H -0.06 0.37 -0.08 -0.55 8.24 7.92 2jvzA14 VAL 102 HA 0.06 0.05 0.38 -0.75 4.13 3.87 2jvzA14 VAL 102 HB -0.04 0.12 0.11 -0.04 2.12 2.27 2jvzA14 VAL 102 HG13 -0.16 -0.00 -0.10 -0.04 0.97 0.67 2jvzA14 VAL 102 HG23 0.07 0.04 -0.05 -0.04 0.95 0.96 2jvzA14 GLY 103 H -0.03 0.26 -0.35 -0.55 8.43 7.77 2jvzA14 GLY 103 HA2 -0.03 0.07 0.30 -0.51 4.01 3.84 2jvzA14 GLY 103 HA3 -0.02 0.12 0.24 -0.51 4.01 3.84 2jvzA14 VAL 104 H -0.02 0.37 -0.60 -0.55 8.24 7.45 2jvzA14 VAL 104 HA -0.00 0.04 0.67 -0.75 4.13 4.09 2jvzA14 VAL 104 HB -0.02 0.16 0.11 -0.04 2.12 2.32 2jvzA14 VAL 104 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.89 2jvzA14 VAL 104 HG23 -0.01 -0.00 0.01 -0.04 0.95 0.91 2jvzA14 VAL 105 H 0.01 0.46 0.03 -0.55 8.24 8.19 2jvzA14 VAL 105 HA 0.02 0.08 0.40 -0.75 4.13 3.89 2jvzA14 VAL 105 HB 0.11 0.04 0.08 -0.04 2.12 2.31 2jvzA14 VAL 105 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 2jvzA14 VAL 105 HG23 0.02 0.06 -0.04 -0.04 0.95 0.96 2jvzA14 ILE 106 H 0.04 0.70 -0.10 -0.55 8.25 8.33 2jvzA14 ILE 106 HA 0.06 0.03 0.53 -0.75 4.18 4.04 2jvzA14 ILE 106 HB -0.01 -0.00 -0.01 -0.04 1.89 1.83 2jvzA14 ILE 106 HG12 0.03 0.19 0.02 -0.04 1.49 1.68 2jvzA14 ILE 106 HG13 -0.13 -0.02 -0.10 -0.04 1.21 0.92 2jvzA14 ILE 106 HG23 -0.01 -0.02 -0.22 -0.04 0.93 0.64 2jvzA14 ILE 106 HD13 0.07 -0.00 -0.05 -0.04 0.88 0.85 2jvzA14 GLY 107 H 0.01 0.33 -0.44 -0.55 8.43 7.78 2jvzA14 GLY 107 HA2 0.01 0.19 0.36 -0.51 4.01 4.05 2jvzA14 GLY 107 HA3 0.01 -0.07 0.54 -0.51 4.01 3.98 2jvzA14 ARG 108 H -0.00 0.51 0.19 -0.55 8.46 8.60 2jvzA14 ARG 108 HA -0.01 0.08 0.39 -0.75 4.34 4.06 2jvzA14 ARG 108 HB2 0.00 0.04 -0.17 -0.04 1.90 1.73 2jvzA14 ARG 108 HB3 -0.00 0.05 0.13 -0.04 1.80 1.94 2jvzA14 ARG 108 HG2 0.00 0.03 -0.00 -0.04 1.67 1.66 2jvzA14 ARG 108 HG3 -0.00 0.03 0.05 -0.04 1.67 1.71 2jvzA14 ARG 108 HD2 0.00 0.03 0.06 -0.04 3.22 3.27 2jvzA14 ARG 108 HD3 0.00 -0.02 -0.13 -0.04 3.22 3.04 2jvzA14 SER 109 H -0.00 0.19 0.38 -0.55 8.46 8.48 2jvzA14 SER 109 HA -0.01 0.12 0.49 -0.75 4.49 4.33 2jvzA14 SER 109 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.97 2jvzA14 SER 109 HB3 -0.00 0.03 0.12 -0.04 3.93 4.04 2jvzA14 GLY 110 H 0.00 0.45 -0.46 -0.55 8.43 7.87 2jvzA14 GLY 110 HA2 0.01 0.06 0.07 -0.51 4.01 3.64 2jvzA14 GLY 110 HA3 0.00 0.21 0.85 -0.51 4.01 4.56 2jvzA14 GLU 111 H 0.01 0.27 0.24 -0.55 8.60 8.57 2jvzA14 GLU 111 HA 0.01 0.14 0.53 -0.75 4.29 4.21 2jvzA14 GLU 111 HB2 0.01 0.02 0.13 -0.04 2.09 2.20 2jvzA14 GLU 111 HB3 0.00 -0.00 0.07 -0.04 1.99 2.02 2jvzA14 GLU 111 HG2 0.00 0.08 0.20 -0.04 2.34 2.58 2jvzA14 GLU 111 HG3 0.01 0.03 -0.12 -0.04 2.34 2.21 2jvzA14 MET 112 H 0.01 0.39 0.04 -0.55 8.47 8.37 2jvzA14 MET 112 HA 0.01 0.11 0.74 -0.75 4.52 4.62 2jvzA14 MET 112 HB2 0.01 -0.09 -0.02 -0.04 2.15 2.00 2jvzA14 MET 112 HB3 0.02 0.05 -0.77 -0.04 2.03 1.29 2jvzA14 MET 112 HG2 0.01 0.17 -0.02 -0.04 2.63 2.75 2jvzA14 MET 112 HG3 0.02 0.05 -0.18 -0.04 2.56 2.41 2jvzA14 MET 112 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.03 2jvzA14 ILE 113 H 0.03 0.48 0.03 -0.55 8.25 8.24 2jvzA14 ILE 113 HA 0.04 0.11 0.37 -0.75 4.18 3.95 2jvzA14 ILE 113 HB 0.07 -0.04 0.19 -0.04 1.89 2.07 2jvzA14 ILE 113 HG12 0.16 -0.01 -0.03 -0.04 1.49 1.57 2jvzA14 ILE 113 HG13 0.06 -0.03 0.00 -0.04 1.21 1.20 2jvzA14 ILE 113 HG23 0.04 0.05 -0.03 -0.04 0.93 0.95 2jvzA14 ILE 113 HD13 0.12 -0.01 -0.08 -0.04 0.88 0.86 2jvzA14 LYS 114 H 0.02 0.18 -0.60 -0.55 8.42 7.46 2jvzA14 LYS 114 HA 0.01 0.12 0.56 -0.75 4.32 4.26 2jvzA14 LYS 114 HB2 0.01 0.08 -0.01 -0.04 1.87 1.91 2jvzA14 LYS 114 HB3 0.01 -0.01 0.06 -0.04 1.79 1.80 2jvzA14 LYS 114 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 2jvzA14 LYS 114 HG3 0.01 0.30 0.12 -0.04 1.46 1.86 2jvzA14 LYS 114 HD2 0.01 0.03 -0.01 -0.04 1.69 1.68 2jvzA14 LYS 114 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.60 2jvzA14 LYS 114 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 2jvzA14 LYS 114 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2jvzA14 LYS 115 H 0.01 0.29 -0.39 -0.55 8.42 7.78 2jvzA14 LYS 115 HA 0.01 0.06 0.53 -0.75 4.32 4.17 2jvzA14 LYS 115 HB2 0.01 0.22 0.22 -0.04 1.87 2.28 2jvzA14 LYS 115 HB3 0.01 -0.05 0.08 -0.04 1.79 1.79 2jvzA14 LYS 115 HG2 0.01 -0.06 0.09 -0.04 1.46 1.45 2jvzA14 LYS 115 HG3 0.01 0.43 0.27 -0.04 1.46 2.13 2jvzA14 LYS 115 HD2 0.01 -0.01 0.07 -0.04 1.69 1.72 2jvzA14 LYS 115 HD3 0.01 -0.04 0.04 -0.04 1.68 1.65 2jvzA14 LYS 115 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 2jvzA14 LYS 115 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 2jvzA14 ILE 116 H 0.01 0.40 -0.27 -0.55 8.25 7.85 2jvzA14 ILE 116 HA 0.02 0.04 0.50 -0.75 4.18 3.99 2jvzA14 ILE 116 HB 0.00 0.17 0.00 -0.04 1.89 2.02 2jvzA14 ILE 116 HG12 0.01 -0.05 -0.00 -0.04 1.49 1.41 2jvzA14 ILE 116 HG13 0.02 0.19 0.07 -0.04 1.21 1.45 2jvzA14 ILE 116 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.86 2jvzA14 ILE 116 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 2jvzA14 GLN 117 H 0.00 0.20 -0.48 -0.55 8.47 7.65 2jvzA14 GLN 117 HA -0.01 0.01 0.39 -0.75 4.36 3.99 2jvzA14 GLN 117 HB2 -0.00 0.12 0.14 -0.04 2.15 2.37 2jvzA14 GLN 117 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2jvzA14 GLN 117 HG2 -0.02 -0.01 -0.11 -0.04 2.40 2.21 2jvzA14 GLN 117 HG3 -0.00 0.16 0.12 -0.04 2.39 2.63 2jvzA14 GLN 117 HE21 0.01 0.12 -0.07 -0.04 6.97 6.99 2jvzA14 GLN 117 HE22 0.02 -0.03 -0.03 -0.04 7.69 7.60 2jvzA14 ASN 118 H 0.00 0.21 -0.38 -0.55 8.53 7.82 2jvzA14 ASN 118 HA -0.00 0.13 0.66 -0.75 4.76 4.79 2jvzA14 ASN 118 HB2 0.00 0.02 0.08 -0.04 2.88 2.94 2jvzA14 ASN 118 HB3 0.01 0.01 0.19 -0.04 2.79 2.96 2jvzA14 ASN 118 HD21 -0.00 0.01 0.03 -0.04 7.03 7.02 2jvzA14 ASN 118 HD22 -0.00 -0.04 0.01 -0.04 7.74 7.67 2jvzA14 ASP 119 H 0.01 0.63 0.03 -0.55 8.40 8.53 2jvzA14 ASP 119 HA 0.02 0.06 0.40 -0.75 4.63 4.36 2jvzA14 ASP 119 HB2 0.03 -0.02 0.12 -0.04 2.71 2.81 2jvzA14 ASP 119 HB3 0.05 -0.03 0.20 -0.04 2.70 2.88 2jvzA14 ALA 120 H 0.03 0.40 0.07 -0.55 8.40 8.35 2jvzA14 ALA 120 HA -0.10 0.12 0.63 -0.75 4.34 4.24 2jvzA14 ALA 120 HB3 0.09 0.03 0.01 -0.04 1.41 1.49 2jvzA14 GLY 121 H -0.01 0.03 -0.63 -0.55 8.43 7.27 2jvzA14 GLY 121 HA2 -0.02 0.32 0.29 -0.51 4.01 4.09 2jvzA14 GLY 121 HA3 -0.04 -0.02 0.39 -0.51 4.01 3.83 2jvzA14 VAL 122 H -0.02 0.03 -0.08 -0.55 8.24 7.61 2jvzA14 VAL 122 HA -0.04 0.32 0.77 -0.75 4.13 4.43 2jvzA14 VAL 122 HB -0.06 -0.07 0.03 -0.04 2.12 1.97 2jvzA14 VAL 122 HG13 -0.01 -0.01 -0.37 -0.04 0.97 0.53 2jvzA14 VAL 122 HG23 -0.02 0.00 -0.30 -0.04 0.95 0.59 2jvzA14 ARG 123 H -0.11 0.44 0.33 -0.55 8.46 8.57 2jvzA14 ARG 123 HA -0.06 0.14 0.82 -0.75 4.34 4.48 2jvzA14 ARG 123 HB2 -0.06 0.07 -0.10 -0.04 1.90 1.77 2jvzA14 ARG 123 HB3 -0.14 -0.04 0.04 -0.04 1.80 1.61 2jvzA14 ARG 123 HG2 -0.07 0.06 -0.05 -0.04 1.67 1.57 2jvzA14 ARG 123 HG3 -0.04 0.01 0.11 -0.04 1.67 1.70 2jvzA14 ARG 123 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.13 2jvzA14 ARG 123 HD3 -0.03 -0.01 -0.05 -0.04 3.22 3.08 2jvzA14 ILE 124 H -0.06 0.16 0.17 -0.55 8.25 7.96 2jvzA14 ILE 124 HA -0.17 0.52 0.95 -0.75 4.18 4.73 2jvzA14 ILE 124 HB 0.02 -0.03 0.07 -0.04 1.89 1.91 2jvzA14 ILE 124 HG12 -0.03 -0.05 -0.16 -0.04 1.49 1.20 2jvzA14 ILE 124 HG13 0.00 0.04 -0.04 -0.04 1.21 1.18 2jvzA14 ILE 124 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 2jvzA14 ILE 124 HD13 -0.08 0.03 -0.21 -0.04 0.88 0.57 2jvzA14 GLN 125 H -0.11 0.48 0.27 -0.55 8.47 8.55 2jvzA14 GLN 125 HA 0.09 0.10 0.60 -0.75 4.36 4.39 2jvzA14 GLN 125 HB2 0.10 0.09 0.05 -0.04 2.15 2.35 2jvzA14 GLN 125 HB3 0.20 0.01 -0.02 -0.04 2.02 2.18 2jvzA14 GLN 125 HG2 0.13 -0.09 -0.21 -0.04 2.40 2.18 2jvzA14 GLN 125 HG3 0.10 0.09 -0.28 -0.04 2.39 2.26 2jvzA14 GLN 125 HE21 0.07 0.05 -0.04 -0.04 6.97 7.01 2jvzA14 GLN 125 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 2jvzA14 PHE 126 H 0.30 0.17 0.09 -0.55 8.34 8.35 2jvzA14 PHE 126 HA 0.04 0.11 0.89 -0.75 4.62 4.91 2jvzA14 PHE 126 HB2 0.02 -0.03 0.18 -0.04 3.15 3.27 2jvzA14 PHE 126 HB3 0.02 0.08 -0.01 -0.04 3.06 3.10 2jvzA14 PHE 126 HD2 0.01 0.02 -0.09 -0.04 7.28 7.19 2jvzA14 PHE 126 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 2jvzA14 PHE 126 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.20 2jvzA14 LYS 127 H 0.05 0.55 0.32 -0.55 8.42 8.79 2jvzA14 LYS 127 HA 0.08 0.09 0.99 -0.75 4.32 4.73 2jvzA14 LYS 127 HB2 0.03 -0.00 -0.03 -0.04 1.87 1.83 2jvzA14 LYS 127 HB3 0.05 -0.04 -0.07 -0.04 1.79 1.69 2jvzA14 LYS 127 HG2 0.00 -0.11 -0.08 -0.04 1.46 1.23 2jvzA14 LYS 127 HG3 0.05 0.16 -0.03 -0.04 1.46 1.60 2jvzA14 LYS 127 HD2 0.01 -0.05 -0.34 -0.04 1.69 1.27 2jvzA14 LYS 127 HD3 0.01 0.43 0.04 -0.04 1.68 2.12 2jvzA14 LYS 127 HE2 0.02 -0.09 -0.09 -0.04 2.99 2.79 2jvzA14 LYS 127 HE3 0.03 0.06 -0.04 -0.04 2.99 2.99 2jvzA14 GLN 128 H 0.07 0.09 0.12 -0.55 8.47 8.19 2jvzA14 GLN 128 HA 0.05 -0.01 0.33 -0.75 4.36 3.98 2jvzA14 GLN 128 HB2 0.04 0.18 -0.19 -0.04 2.15 2.15 2jvzA14 GLN 128 HB3 0.04 -0.04 0.25 -0.04 2.02 2.23 2jvzA14 GLN 128 HG2 0.04 -0.14 -0.04 -0.04 2.40 2.22 2jvzA14 GLN 128 HG3 0.03 0.13 -0.02 -0.04 2.39 2.49 2jvzA14 GLN 128 HE21 0.02 -0.01 0.05 -0.04 6.97 6.98 2jvzA14 GLN 128 HE22 0.03 -0.04 0.04 -0.04 7.69 7.67 2jvzA14 ASP 129 H 0.04 0.22 0.19 -0.55 8.40 8.31 2jvzA14 ASP 129 HA 0.06 -0.02 0.80 -0.75 4.63 4.72 2jvzA14 ASP 129 HB2 0.04 0.01 -0.07 -0.04 2.71 2.64 2jvzA14 ASP 129 HB3 0.05 0.11 0.12 -0.04 2.70 2.94 2jvzA14 ASP 130 H 0.04 0.60 0.32 -0.55 8.40 8.81 2jvzA14 ASP 130 HA 0.03 0.13 0.85 -0.75 4.63 4.88 2jvzA14 ASP 130 HB2 0.03 0.01 0.03 -0.04 2.71 2.73 2jvzA14 ASP 130 HB3 0.03 0.01 0.11 -0.04 2.70 2.80 2jvzA14 GLY 131 H 0.02 0.17 0.12 -0.55 8.43 8.19 2jvzA14 GLY 131 HA2 0.02 0.11 0.18 -0.51 4.01 3.81 2jvzA14 GLY 131 HA3 0.02 0.07 0.34 -0.51 4.01 3.93 2jvzA14 THR 132 H 0.02 -0.05 -0.60 -0.55 8.28 7.10 2jvzA14 THR 132 HA 0.02 0.17 0.66 -0.75 4.39 4.47 2jvzA14 THR 132 HB 0.02 -0.00 0.04 -0.04 4.32 4.34 2jvzA14 THR 132 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.06 2jvzA14 GLY 133 H 0.03 0.41 -0.17 -0.55 8.43 8.15 2jvzA14 GLY 133 HA2 0.03 0.03 0.26 -0.51 4.01 3.82 2jvzA14 GLY 133 HA3 0.02 0.22 0.88 -0.51 4.01 4.62 2jvzA14 PRO 134 HA 0.06 0.03 0.31 -0.51 4.44 4.33 2jvzA14 PRO 134 HB2 0.07 -0.01 -0.02 -0.04 2.28 2.28 2jvzA14 PRO 134 HB3 0.06 0.04 0.10 -0.04 2.02 2.17 2jvzA14 PRO 134 HG2 0.04 -0.05 -0.01 -0.04 2.03 1.97 2jvzA14 PRO 134 HG3 0.03 0.09 0.01 -0.04 2.03 2.13 2jvzA14 PRO 134 HD2 0.03 0.05 -0.75 -0.04 3.68 2.97 2jvzA14 PRO 134 HD3 0.03 0.18 0.05 -0.04 3.65 3.87 2jvzA14 GLU 135 H 0.04 0.09 -0.20 -0.55 8.60 7.98 2jvzA14 GLU 135 HA 0.06 0.15 0.17 -0.75 4.29 3.91 2jvzA14 GLU 135 HB2 0.04 -0.04 -0.05 -0.04 2.09 1.99 2jvzA14 GLU 135 HB3 0.04 -0.02 -0.43 -0.04 1.99 1.53 2jvzA14 GLU 135 HG2 0.04 0.09 -0.30 -0.04 2.34 2.13 2jvzA14 GLU 135 HG3 0.05 -0.13 -0.21 -0.04 2.34 2.02 2jvzA14 LYS 136 H 0.08 0.81 0.18 -0.55 8.42 8.93 2jvzA14 LYS 136 HA 0.08 0.01 0.97 -0.75 4.32 4.63 2jvzA14 LYS 136 HB2 0.19 0.02 0.21 -0.04 1.87 2.25 2jvzA14 LYS 136 HB3 0.22 0.11 0.01 -0.04 1.79 2.10 2jvzA14 LYS 136 HG2 0.08 0.03 -0.02 -0.04 1.46 1.51 2jvzA14 LYS 136 HG3 0.07 0.03 -0.18 -0.04 1.46 1.34 2jvzA14 LYS 136 HD2 0.05 -0.04 0.06 -0.04 1.69 1.72 2jvzA14 LYS 136 HD3 0.05 -0.01 0.00 -0.04 1.68 1.68 2jvzA14 LYS 136 HE2 0.03 0.04 0.02 -0.04 2.99 3.05 2jvzA14 LYS 136 HE3 0.01 -0.03 0.03 -0.04 2.99 2.95 2jvzA14 ILE 137 H 0.06 0.15 0.02 -0.55 8.25 7.93 2jvzA14 ILE 137 HA -0.01 -0.04 0.07 -0.75 4.18 3.45 2jvzA14 ILE 137 HB 0.02 0.31 0.03 -0.04 1.89 2.21 2jvzA14 ILE 137 HG12 0.04 -0.09 -0.24 -0.04 1.49 1.15 2jvzA14 ILE 137 HG13 0.02 0.03 -0.18 -0.04 1.21 1.04 2jvzA14 ILE 137 HG23 0.00 -0.01 -0.23 -0.04 0.93 0.65 2jvzA14 ILE 137 HD13 0.02 -0.05 -0.22 -0.04 0.88 0.60 2jvzA14 ALA 138 H -0.13 0.66 0.25 -0.55 8.40 8.63 2jvzA14 ALA 138 HA -0.38 0.12 1.05 -0.75 4.34 4.38 2jvzA14 ALA 138 HB3 -0.83 -0.00 0.03 -0.04 1.41 0.57 2jvzA14 HIS 139 H -0.08 0.91 0.35 -0.55 8.41 9.05 2jvzA14 HIS 139 HA -0.05 0.25 0.79 -0.75 4.63 4.86 2jvzA14 HIS 139 HB2 -0.03 -0.05 0.06 -0.04 3.26 3.21 2jvzA14 HIS 139 HB3 -0.05 -0.07 0.29 -0.04 3.20 3.32 2jvzA14 HIS 139 HD2 -0.01 0.15 -0.33 -0.04 6.97 6.74 2jvzA14 HIS 139 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.66 2jvzA14 ILE 140 H 0.13 0.65 0.14 -0.55 8.25 8.63 2jvzA14 ILE 140 HA -0.15 0.23 0.95 -0.75 4.18 4.45 2jvzA14 ILE 140 HB 0.01 -0.03 0.06 -0.04 1.89 1.89 2jvzA14 ILE 140 HG12 -0.06 0.02 -0.14 -0.04 1.49 1.27 2jvzA14 ILE 140 HG13 -0.06 -0.02 -0.39 -0.04 1.21 0.69 2jvzA14 ILE 140 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.77 2jvzA14 ILE 140 HD13 -0.02 -0.02 -0.23 -0.04 0.88 0.57 2jvzA14 MET 141 H -0.31 0.81 0.27 -0.55 8.47 8.69 2jvzA14 MET 141 HA 0.05 0.28 0.80 -0.75 4.52 4.90 2jvzA14 MET 141 HB2 -0.63 0.02 -0.01 -0.04 2.15 1.48 2jvzA14 MET 141 HB3 -0.23 -0.12 0.16 -0.04 2.03 1.80 2jvzA14 MET 141 HG2 -0.01 -0.01 -0.27 -0.04 2.63 2.29 2jvzA14 MET 141 HG3 0.08 0.15 -0.00 -0.04 2.56 2.75 2jvzA14 MET 141 HE3 0.05 0.01 -0.07 -0.04 2.10 2.04 2jvzA14 GLY 142 H 0.03 0.29 0.10 -0.55 8.43 8.31 2jvzA14 GLY 142 HA2 -0.01 0.06 0.21 -0.51 4.01 3.77 2jvzA14 GLY 142 HA3 -0.02 0.17 0.51 -0.51 4.01 4.17 2jvzA14 PRO 143 HA 0.00 0.15 0.53 -0.51 4.44 4.61 2jvzA14 PRO 143 HB2 -0.01 -0.18 0.06 -0.04 2.28 2.10 2jvzA14 PRO 143 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 2jvzA14 PRO 143 HG2 -0.03 0.09 0.10 -0.04 2.03 2.15 2jvzA14 PRO 143 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2jvzA14 PRO 143 HD2 -0.02 0.14 0.15 -0.04 3.68 3.91 2jvzA14 PRO 143 HD3 -0.02 0.22 0.20 -0.04 3.65 4.01 2jvzA14 PRO 144 HA 0.02 0.09 0.31 -0.51 4.44 4.35 2jvzA14 PRO 144 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 2jvzA14 PRO 144 HB3 0.01 0.08 0.13 -0.04 2.02 2.19 2jvzA14 PRO 144 HG2 0.01 -0.01 0.12 -0.04 2.03 2.11 2jvzA14 PRO 144 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 2jvzA14 PRO 144 HD2 0.00 0.10 0.27 -0.04 3.68 4.01 2jvzA14 PRO 144 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 2jvzA14 ASP 145 H 0.01 0.14 -0.17 -0.55 8.40 7.83 2jvzA14 ASP 145 HA 0.03 0.09 0.44 -0.75 4.63 4.43 2jvzA14 ASP 145 HB2 -0.00 0.00 0.07 -0.04 2.71 2.74 2jvzA14 ASP 145 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 2jvzA14 ARG 146 H -0.00 0.15 -0.20 -0.55 8.46 7.85 2jvzA14 ARG 146 HA 0.01 0.02 0.34 -0.75 4.34 3.96 2jvzA14 ARG 146 HB2 -0.03 0.05 0.06 -0.04 1.90 1.94 2jvzA14 ARG 146 HB3 -0.05 0.22 0.04 -0.04 1.80 1.98 2jvzA14 ARG 146 HG2 -0.19 -0.02 0.03 -0.04 1.67 1.45 2jvzA14 ARG 146 HG3 -0.07 -0.17 0.04 -0.04 1.67 1.43 2jvzA14 ARG 146 HD2 -0.05 -0.09 0.07 -0.04 3.22 3.11 2jvzA14 ARG 146 HD3 -0.08 0.57 0.11 -0.04 3.22 3.78 2jvzA14 CYS 147 H 0.02 0.45 -0.48 -0.55 8.50 7.94 2jvzA14 CYS 147 HA 0.02 0.07 0.33 -0.75 4.58 4.24 2jvzA14 CYS 147 HB2 0.02 0.25 0.15 -0.04 2.97 3.34 2jvzA14 CYS 147 HB3 0.03 -0.15 0.08 -0.04 2.97 2.89 2jvzA14 GLU 148 H 0.04 0.43 -0.08 -0.55 8.60 8.44 2jvzA14 GLU 148 HA 0.02 0.06 0.50 -0.75 4.29 4.12 2jvzA14 GLU 148 HB2 0.04 0.12 0.17 -0.04 2.09 2.37 2jvzA14 GLU 148 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 2jvzA14 GLU 148 HG2 0.02 -0.00 0.05 -0.04 2.34 2.37 2jvzA14 GLU 148 HG3 0.02 0.03 0.08 -0.04 2.34 2.42 2jvzA14 HIS 149 H 0.12 0.55 -0.10 -0.55 8.41 8.43 2jvzA14 HIS 149 HA 0.00 0.02 0.43 -0.75 4.63 4.33 2jvzA14 HIS 149 HB2 0.00 0.04 0.03 -0.04 3.26 3.30 2jvzA14 HIS 149 HB3 -0.00 0.08 0.11 -0.04 3.20 3.34 2jvzA14 HIS 149 HD2 -0.00 -0.02 -0.25 -0.04 6.97 6.65 2jvzA14 HIS 149 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2jvzA14 ALA 150 H 0.10 0.42 -0.54 -0.55 8.40 7.84 2jvzA14 ALA 150 HA 0.08 0.05 0.60 -0.75 4.34 4.32 2jvzA14 ALA 150 HB3 0.02 0.05 0.04 -0.04 1.41 1.49 2jvzA14 ALA 151 H 0.02 0.43 -0.12 -0.55 8.40 8.18 2jvzA14 ALA 151 HA -0.01 0.01 0.33 -0.75 4.34 3.93 2jvzA14 ALA 151 HB3 0.00 0.05 0.12 -0.04 1.41 1.55 2jvzA14 ARG 152 H -0.02 0.33 -0.68 -0.55 8.46 7.54 2jvzA14 ARG 152 HA -0.02 0.03 0.30 -0.75 4.34 3.89 2jvzA14 ARG 152 HB2 -0.06 -0.05 0.06 -0.04 1.90 1.80 2jvzA14 ARG 152 HB3 -0.06 0.15 0.08 -0.04 1.80 1.93 2jvzA14 ARG 152 HG2 -0.13 0.30 0.01 -0.04 1.67 1.82 2jvzA14 ARG 152 HG3 -0.11 -0.08 -0.26 -0.04 1.67 1.18 2jvzA14 ARG 152 HD2 -0.19 -0.07 -0.01 -0.04 3.22 2.91 2jvzA14 ARG 152 HD3 -0.33 -0.04 0.10 -0.04 3.22 2.90 2jvzA14 ILE 153 H -0.02 0.37 -0.36 -0.55 8.25 7.70 2jvzA14 ILE 153 HA -0.02 0.07 0.47 -0.75 4.18 3.94 2jvzA14 ILE 153 HB 0.01 0.14 0.13 -0.04 1.89 2.12 2jvzA14 ILE 153 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 2jvzA14 ILE 153 HG13 -0.00 0.15 0.16 -0.04 1.21 1.47 2jvzA14 ILE 153 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.81 2jvzA14 ILE 153 HD13 0.05 -0.01 0.05 -0.04 0.88 0.94 2jvzA14 ILE 154 H -0.01 0.32 -0.22 -0.55 8.25 7.79 2jvzA14 ILE 154 HA 0.00 0.06 0.46 -0.75 4.18 3.95 2jvzA14 ILE 154 HB -0.01 0.15 0.08 -0.04 1.89 2.07 2jvzA14 ILE 154 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.39 2jvzA14 ILE 154 HG13 -0.00 0.08 0.01 -0.04 1.21 1.26 2jvzA14 ILE 154 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.76 2jvzA14 ILE 154 HD13 -0.03 -0.00 -0.10 -0.04 0.88 0.71 2jvzA14 ASN 155 H -0.01 0.60 -0.09 -0.55 8.53 8.48 2jvzA14 ASN 155 HA -0.00 0.01 0.41 -0.75 4.76 4.43 2jvzA14 ASN 155 HB2 -0.01 0.04 0.16 -0.04 2.88 3.03 2jvzA14 ASN 155 HB3 -0.00 -0.03 -0.02 -0.04 2.79 2.69 2jvzA14 ASN 155 HD21 0.00 -0.03 -0.09 -0.04 7.03 6.87 2jvzA14 ASN 155 HD22 -0.01 -0.05 -0.16 -0.04 7.74 7.48 2jvzA14 ASP 156 H -0.01 0.61 -0.27 -0.55 8.40 8.18 2jvzA14 ASP 156 HA -0.01 0.01 0.38 -0.75 4.63 4.26 2jvzA14 ASP 156 HB2 -0.02 0.02 0.12 -0.04 2.71 2.79 2jvzA14 ASP 156 HB3 -0.01 0.16 0.14 -0.04 2.70 2.95 2jvzA14 LEU 157 H -0.00 0.31 -0.47 -0.55 8.37 7.66 2jvzA14 LEU 157 HA -0.00 0.04 0.41 -0.75 4.35 4.05 2jvzA14 LEU 157 HB2 -0.00 0.15 0.16 -0.04 1.64 1.91 2jvzA14 LEU 157 HB3 -0.00 -0.08 -0.03 -0.04 1.64 1.48 2jvzA14 LEU 157 HG 0.00 0.45 0.18 -0.04 1.64 2.23 2jvzA14 LEU 157 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 2jvzA14 LEU 157 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.77 2jvzA14 LEU 158 H -0.00 0.60 -0.02 -0.55 8.37 8.39 2jvzA14 LEU 158 HA -0.01 -0.00 0.39 -0.75 4.35 3.98 2jvzA14 LEU 158 HB2 0.00 0.10 0.12 -0.04 1.64 1.82 2jvzA14 LEU 158 HB3 0.01 -0.06 0.05 -0.04 1.64 1.60 2jvzA14 LEU 158 HG -0.01 0.28 0.07 -0.04 1.64 1.94 2jvzA14 LEU 158 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2jvzA14 LEU 158 HD23 -0.04 -0.04 -0.01 -0.04 0.89 0.76 2jvzA14 GLN 159 H 0.00 0.66 -0.22 -0.55 8.47 8.36 2jvzA14 GLN 159 HA 0.01 0.02 0.41 -0.75 4.36 4.04 2jvzA14 GLN 159 HB2 0.00 0.03 0.05 -0.04 2.15 2.20 2jvzA14 GLN 159 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2jvzA14 GLN 159 HG2 0.00 0.02 -0.10 -0.04 2.40 2.28 2jvzA14 GLN 159 HG3 0.01 -0.03 0.04 -0.04 2.39 2.36 2jvzA14 GLN 159 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 2jvzA14 GLN 159 HE22 -0.00 -0.04 -0.03 -0.04 7.69 7.58 2jvzA14 SER 160 H 0.00 0.47 -0.28 -0.55 8.46 8.11 2jvzA14 SER 160 HA 0.01 0.03 0.51 -0.75 4.49 4.28 2jvzA14 SER 160 HB2 0.00 0.05 0.16 -0.04 3.95 4.12 2jvzA14 SER 160 HB3 0.01 0.11 0.14 -0.04 3.93 4.14 2jvzA14 LEU 161 H 0.02 0.25 -0.58 -0.55 8.37 7.52 2jvzA14 LEU 161 HA 0.03 0.05 0.51 -0.75 4.35 4.18 2jvzA14 LEU 161 HB2 0.04 0.17 0.10 -0.04 1.64 1.91 2jvzA14 LEU 161 HB3 0.08 -0.11 0.10 -0.04 1.64 1.67 2jvzA14 LEU 161 HG 0.01 0.32 0.02 -0.04 1.64 1.94 2jvzA14 LEU 161 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.78 2jvzA14 LEU 161 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2jvzA14 ARG 162 H 0.02 0.28 -0.58 -0.55 8.46 7.63 2jvzA14 ARG 162 HA 0.03 -0.03 0.65 -0.75 4.34 4.23 2jvzA14 ARG 162 HB2 0.01 0.18 0.06 -0.04 1.90 2.11 2jvzA14 ARG 162 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.70 2jvzA14 ARG 162 HG2 0.02 0.11 0.14 -0.04 1.67 1.90 2jvzA14 ARG 162 HG3 0.01 -0.07 0.04 -0.04 1.67 1.62 2jvzA14 ARG 162 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 2jvzA14 ARG 162 HD3 0.03 -0.00 -0.07 -0.04 3.22 3.14 2jvzA14 SER 163 H 0.02 0.08 0.11 -0.55 8.46 8.11 2jvzA14 SER 163 HA 0.01 0.05 0.51 -0.75 4.49 4.31 2jvzA14 SER 163 HB2 0.01 0.02 0.12 -0.04 3.95 4.06 2jvzA14 SER 163 HB3 0.01 -0.03 0.20 -0.04 3.93 4.07 2jvzA14 GLY 164 H 0.01 0.20 0.14 -0.55 8.43 8.23 2jvzA14 GLY 164 HA2 0.00 0.00 0.18 -0.51 4.01 3.69 2jvzA14 GLY 164 HA3 0.01 0.18 0.65 -0.51 4.01 4.34