============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 19 0.840 -6.242 10.564 4.681 -99.200 -91.000 PHE 20 1.000 -13.617 14.111 -1.421 -99.200 -91.000 PHE 23 1.000 -12.695 13.181 -13.394 -99.200 -91.000 TYR 31 0.840 -1.476 23.817 -13.962 -99.200 -91.000 TYR 34 0.840 -9.061 27.606 -11.786 -99.200 -91.000 HIS 36 0.900 -11.773 20.806 -16.322 -99.200 -91.000 TYR 37 0.840 -4.127 17.319 -15.404 -99.200 -91.000 TRP 38 1.040 -9.006 10.012 -10.173 -99.200 -91.000 TRP6 38 1.020 -11.245 10.333 -9.540 -99.200 -91.000 PHE 47 1.000 0.155 10.645 -4.373 -99.200 -91.000 PHE 48 1.000 -2.159 17.773 -8.176 -99.200 -91.000 TYR 49 0.840 -2.985 9.240 -9.982 -99.200 -91.000 TYR 57 0.840 3.414 11.123 -8.983 -99.200 -91.000 PHE 82 1.000 -10.127 25.015 -1.839 -99.200 -91.000 TRP 104 1.040 -11.495 17.730 -3.142 -99.200 -91.000 TRP6 104 1.020 -9.511 16.506 -3.422 -99.200 -91.000 PHE 107 1.000 -12.134 13.975 2.989 -99.200 -91.000 HIS 131 0.900 -14.017 14.147 14.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1fA4 GLY 1 HA2 -0.02 -0.08 0.19 -0.51 4.01 3.60 1x1fA4 GLY 1 HA3 -0.01 -0.02 0.12 -0.51 4.01 3.58 1x1fA4 SER 2 H -0.02 0.14 -0.02 -0.55 8.46 8.02 1x1fA4 SER 2 HA -0.02 0.19 0.94 -0.75 4.49 4.85 1x1fA4 SER 2 HB2 0.03 -0.02 0.09 -0.04 3.95 4.00 1x1fA4 SER 2 HB3 0.01 0.06 -0.04 -0.04 3.93 3.92 1x1fA4 SER 3 H -0.02 0.23 -0.19 -0.55 8.46 7.93 1x1fA4 SER 3 HA -0.02 0.03 0.42 -0.75 4.49 4.17 1x1fA4 SER 3 HB2 -0.01 0.23 0.10 -0.04 3.95 4.22 1x1fA4 SER 3 HB3 -0.01 -0.05 -0.06 -0.04 3.93 3.77 1x1fA4 GLY 4 H -0.04 0.31 0.15 -0.55 8.43 8.31 1x1fA4 GLY 4 HA2 -0.02 0.04 0.41 -0.51 4.01 3.93 1x1fA4 GLY 4 HA3 -0.03 0.12 0.36 -0.51 4.01 3.95 1x1fA4 SER 5 H -0.03 0.12 0.12 -0.55 8.46 8.13 1x1fA4 SER 5 HA -0.03 0.10 0.55 -0.75 4.49 4.36 1x1fA4 SER 5 HB2 -0.02 0.04 0.00 -0.04 3.95 3.93 1x1fA4 SER 5 HB3 -0.02 -0.06 0.09 -0.04 3.93 3.90 1x1fA4 SER 6 H -0.04 0.08 0.15 -0.55 8.46 8.10 1x1fA4 SER 6 HA -0.06 0.14 0.50 -0.75 4.49 4.32 1x1fA4 SER 6 HB2 -0.04 -0.06 0.12 -0.04 3.95 3.93 1x1fA4 SER 6 HB3 -0.04 0.08 -0.14 -0.04 3.93 3.79 1x1fA4 GLY 7 H -0.03 0.04 0.02 -0.55 8.43 7.92 1x1fA4 GLY 7 HA2 -0.02 -0.01 0.29 -0.51 4.01 3.76 1x1fA4 GLY 7 HA3 -0.02 0.18 0.77 -0.51 4.01 4.42 1x1fA4 GLN 8 H -0.02 0.28 0.12 -0.55 8.47 8.30 1x1fA4 GLN 8 HA -0.02 0.22 0.91 -0.75 4.36 4.72 1x1fA4 GLN 8 HB2 -0.01 -0.03 -0.03 -0.04 2.15 2.04 1x1fA4 GLN 8 HB3 -0.01 0.03 -0.05 -0.04 2.02 1.94 1x1fA4 GLN 8 HG2 -0.01 0.02 0.13 -0.04 2.40 2.50 1x1fA4 GLN 8 HG3 -0.01 0.00 -0.06 -0.04 2.39 2.28 1x1fA4 GLN 8 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 1x1fA4 GLN 8 HE22 -0.01 0.00 0.00 -0.04 7.69 7.65 1x1fA4 GLU 9 H -0.01 0.25 0.13 -0.55 8.60 8.42 1x1fA4 GLU 9 HA -0.02 0.18 0.76 -0.75 4.29 4.46 1x1fA4 GLU 9 HB2 -0.02 0.00 -0.09 -0.04 2.09 1.94 1x1fA4 GLU 9 HB3 -0.03 0.09 -0.15 -0.04 1.99 1.86 1x1fA4 GLU 9 HG2 -0.02 -0.05 0.12 -0.04 2.34 2.35 1x1fA4 GLU 9 HG3 -0.02 0.00 -0.04 -0.04 2.34 2.24 1x1fA4 ARG 10 H -0.02 0.23 0.02 -0.55 8.46 8.14 1x1fA4 ARG 10 HA -0.01 0.18 1.06 -0.75 4.34 4.81 1x1fA4 ARG 10 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.02 1x1fA4 ARG 10 HB3 -0.00 0.09 0.09 -0.04 1.80 1.94 1x1fA4 ARG 10 HG2 -0.00 0.01 -0.03 -0.04 1.67 1.61 1x1fA4 ARG 10 HG3 -0.01 0.06 -0.11 -0.04 1.67 1.57 1x1fA4 ARG 10 HD2 -0.01 -0.07 -0.40 -0.04 3.22 2.70 1x1fA4 ARG 10 HD3 -0.01 -0.00 -0.12 -0.04 3.22 3.04 1x1fA4 LEU 11 H -0.01 0.12 -0.05 -0.55 8.37 7.88 1x1fA4 LEU 11 HA -0.02 0.11 0.40 -0.75 4.35 4.09 1x1fA4 LEU 11 HB2 -0.02 -0.01 0.03 -0.04 1.64 1.61 1x1fA4 LEU 11 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 1x1fA4 LEU 11 HG -0.03 0.02 -0.02 -0.04 1.64 1.58 1x1fA4 LEU 11 HD13 -0.05 0.00 0.02 -0.04 0.93 0.86 1x1fA4 LEU 11 HD23 -0.03 -0.03 -0.14 -0.04 0.89 0.66 1x1fA4 LYS 12 H -0.02 0.20 0.10 -0.55 8.42 8.14 1x1fA4 LYS 12 HA -0.00 0.14 0.86 -0.75 4.32 4.56 1x1fA4 LYS 12 HB2 0.01 0.02 0.02 -0.04 1.87 1.88 1x1fA4 LYS 12 HB3 0.00 0.05 -0.14 -0.04 1.79 1.66 1x1fA4 LYS 12 HG2 -0.02 -0.10 0.03 -0.04 1.46 1.33 1x1fA4 LYS 12 HG3 -0.01 0.13 -0.23 -0.04 1.46 1.32 1x1fA4 LYS 12 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.63 1x1fA4 LYS 12 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1x1fA4 LYS 12 HE2 -0.00 -0.10 0.01 -0.04 2.99 2.86 1x1fA4 LYS 12 HE3 0.01 0.23 -0.06 -0.04 2.99 3.13 1x1fA4 ILE 13 H 0.00 0.12 0.06 -0.55 8.25 7.88 1x1fA4 ILE 13 HA -0.00 -0.05 0.32 -0.75 4.18 3.70 1x1fA4 ILE 13 HB 0.00 -0.00 0.13 -0.04 1.89 1.97 1x1fA4 ILE 13 HG12 0.00 0.04 -0.03 -0.04 1.49 1.46 1x1fA4 ILE 13 HG13 0.00 -0.03 0.07 -0.04 1.21 1.20 1x1fA4 ILE 13 HG23 0.01 0.02 -0.06 -0.04 0.93 0.86 1x1fA4 ILE 13 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 1x1fA4 THR 14 H -0.00 0.03 0.17 -0.55 8.28 7.93 1x1fA4 THR 14 HA -0.00 0.00 0.38 -0.75 4.39 4.01 1x1fA4 THR 14 HB 0.01 0.17 -0.16 -0.04 4.32 4.29 1x1fA4 THR 14 HG23 0.01 -0.00 0.02 -0.04 1.22 1.20 1x1fA4 ALA 15 H -0.02 -0.01 0.08 -0.55 8.40 7.91 1x1fA4 ALA 15 HA -0.03 0.15 0.78 -0.75 4.34 4.49 1x1fA4 ALA 15 HB3 -0.04 -0.01 0.07 -0.04 1.41 1.39 1x1fA4 LEU 16 H -0.07 0.09 0.13 -0.55 8.37 7.98 1x1fA4 LEU 16 HA -0.04 0.13 0.39 -0.75 4.35 4.07 1x1fA4 LEU 16 HB2 -0.08 -0.03 0.06 -0.04 1.64 1.54 1x1fA4 LEU 16 HB3 -0.05 -0.02 -0.15 -0.04 1.64 1.38 1x1fA4 LEU 16 HG 0.02 0.05 -0.01 -0.04 1.64 1.65 1x1fA4 LEU 16 HD13 0.17 0.00 0.00 -0.04 0.93 1.07 1x1fA4 LEU 16 HD23 0.04 0.00 -0.05 -0.04 0.89 0.84 1x1fA4 PRO 17 HA -0.13 0.07 0.58 -0.51 4.44 4.46 1x1fA4 PRO 17 HB2 -0.14 0.07 0.02 -0.04 2.28 2.19 1x1fA4 PRO 17 HB3 -0.02 0.05 0.11 -0.04 2.02 2.11 1x1fA4 PRO 17 HG2 -0.04 -0.01 0.13 -0.04 2.03 2.06 1x1fA4 PRO 17 HG3 0.02 0.10 0.09 -0.04 2.03 2.20 1x1fA4 PRO 17 HD2 -0.10 -0.01 0.19 -0.04 3.68 3.72 1x1fA4 PRO 17 HD3 -0.04 0.19 0.22 -0.04 3.65 3.98 1x1fA4 LEU 18 H -0.15 0.13 0.22 -0.55 8.37 8.02 1x1fA4 LEU 18 HA -0.26 0.12 0.63 -0.75 4.35 4.09 1x1fA4 LEU 18 HB2 -0.11 0.03 0.07 -0.04 1.64 1.59 1x1fA4 LEU 18 HB3 -0.06 -0.03 0.08 -0.04 1.64 1.59 1x1fA4 LEU 18 HG -0.08 -0.02 -0.15 -0.04 1.64 1.35 1x1fA4 LEU 18 HD13 -0.09 0.02 -0.06 -0.04 0.93 0.76 1x1fA4 LEU 18 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.68 1x1fA4 TYR 19 H -0.08 0.52 0.37 -0.55 8.29 8.55 1x1fA4 TYR 19 HA 0.11 0.19 0.95 -0.75 4.56 5.05 1x1fA4 TYR 19 HB2 0.01 -0.06 0.08 -0.04 3.06 3.05 1x1fA4 TYR 19 HB3 0.37 -0.04 -0.02 -0.04 2.98 3.25 1x1fA4 TYR 19 HD2 0.09 0.02 -0.14 -0.04 7.15 7.08 1x1fA4 TYR 19 HE2 0.04 0.12 0.06 -0.04 6.85 7.02 1x1fA4 PHE 20 H -0.13 0.32 0.34 -0.55 8.34 8.31 1x1fA4 PHE 20 HA -0.53 0.20 0.78 -0.75 4.62 4.32 1x1fA4 PHE 20 HB2 -2.26 0.04 -0.24 -0.04 3.15 0.64 1x1fA4 PHE 20 HB3 -1.50 -0.04 -0.05 -0.04 3.06 1.43 1x1fA4 PHE 20 HD2 -1.81 0.07 0.02 -0.04 7.28 5.52 1x1fA4 PHE 20 HE2 -0.41 0.00 0.00 -0.04 7.38 6.94 1x1fA4 PHE 20 HZ -0.07 -0.06 -0.02 -0.04 7.32 7.12 1x1fA4 GLU 21 H -1.23 0.24 0.11 -0.55 8.60 7.18 1x1fA4 GLU 21 HA -0.50 0.15 0.73 -0.75 4.29 3.90 1x1fA4 GLU 21 HB2 -0.64 0.07 0.02 -0.04 2.09 1.49 1x1fA4 GLU 21 HB3 -0.28 0.07 -0.02 -0.04 1.99 1.72 1x1fA4 GLU 21 HG2 -0.25 -0.04 0.15 -0.04 2.34 2.16 1x1fA4 GLU 21 HG3 0.12 0.02 -0.04 -0.04 2.34 2.41 1x1fA4 GLY 22 H -0.33 0.50 0.19 -0.55 8.43 8.25 1x1fA4 GLY 22 HA2 -0.29 0.05 0.54 -0.51 4.01 3.80 1x1fA4 GLY 22 HA3 -0.11 0.01 0.32 -0.51 4.01 3.72 1x1fA4 PHE 23 H 0.23 0.13 0.13 -0.55 8.34 8.28 1x1fA4 PHE 23 HA 0.27 0.03 0.39 -0.75 4.62 4.55 1x1fA4 PHE 23 HB2 0.24 -0.05 0.19 -0.04 3.15 3.49 1x1fA4 PHE 23 HB3 0.21 0.04 0.02 -0.04 3.06 3.29 1x1fA4 PHE 23 HD2 0.33 -0.00 -0.12 -0.04 7.28 7.45 1x1fA4 PHE 23 HE2 0.15 0.02 -0.01 -0.04 7.38 7.49 1x1fA4 PHE 23 HZ -0.05 0.01 0.01 -0.04 7.32 7.25 1x1fA4 LEU 24 H 0.11 0.14 0.53 -0.55 8.37 8.61 1x1fA4 LEU 24 HA -0.11 0.17 1.05 -0.75 4.35 4.70 1x1fA4 LEU 24 HB2 -0.70 0.12 0.14 -0.04 1.64 1.15 1x1fA4 LEU 24 HB3 -0.35 -0.05 0.12 -0.04 1.64 1.32 1x1fA4 LEU 24 HG -0.36 0.07 0.07 -0.04 1.64 1.38 1x1fA4 LEU 24 HD13 -0.70 -0.01 -0.00 -0.04 0.93 0.17 1x1fA4 LEU 24 HD23 -0.93 -0.02 -0.08 -0.04 0.89 -0.18 1x1fA4 LEU 25 H -0.16 0.45 0.35 -0.55 8.37 8.46 1x1fA4 LEU 25 HA -0.06 0.34 0.94 -0.75 4.35 4.82 1x1fA4 LEU 25 HB2 -0.20 0.04 0.16 -0.04 1.64 1.60 1x1fA4 LEU 25 HB3 -0.04 -0.05 -0.13 -0.04 1.64 1.37 1x1fA4 LEU 25 HG -0.15 0.00 -0.29 -0.04 1.64 1.17 1x1fA4 LEU 25 HD13 -0.19 -0.02 -0.18 -0.04 0.93 0.50 1x1fA4 LEU 25 HD23 -0.88 -0.03 -0.43 -0.04 0.89 -0.49 1x1fA4 ILE 26 H 0.03 0.51 0.31 -0.55 8.25 8.56 1x1fA4 ILE 26 HA -0.17 0.26 1.06 -0.75 4.18 4.58 1x1fA4 ILE 26 HB -0.26 0.00 0.09 -0.04 1.89 1.69 1x1fA4 ILE 26 HG12 -0.19 0.07 -0.23 -0.04 1.49 1.10 1x1fA4 ILE 26 HG13 -1.10 0.00 -0.13 -0.04 1.21 -0.06 1x1fA4 ILE 26 HG23 -0.67 -0.01 -0.07 -0.04 0.93 0.13 1x1fA4 ILE 26 HD13 -0.18 0.01 -0.22 -0.04 0.88 0.44 1x1fA4 LYS 27 H -0.25 0.75 0.14 -0.55 8.42 8.50 1x1fA4 LYS 27 HA -0.26 0.14 0.79 -0.75 4.32 4.24 1x1fA4 LYS 27 HB2 -0.90 -0.10 -0.28 -0.04 1.87 0.54 1x1fA4 LYS 27 HB3 -0.55 -0.03 0.05 -0.04 1.79 1.23 1x1fA4 LYS 27 HG2 -0.23 0.12 -0.12 -0.04 1.46 1.20 1x1fA4 LYS 27 HG3 -0.62 -0.15 -0.20 -0.04 1.46 0.45 1x1fA4 LYS 27 HD2 -0.48 -0.08 -0.01 -0.04 1.69 1.08 1x1fA4 LYS 27 HD3 -0.26 0.12 -0.03 -0.04 1.68 1.47 1x1fA4 LYS 27 HE2 -0.40 0.01 -0.05 -0.04 2.99 2.50 1x1fA4 LYS 27 HE3 -0.85 -0.07 -0.05 -0.04 2.99 1.98 1x1fA4 ARG 28 H -1.79 0.12 -0.13 -0.55 8.46 6.10 1x1fA4 ARG 28 HA -0.35 0.02 0.36 -0.75 4.34 3.62 1x1fA4 ARG 28 HB2 -1.09 0.06 -0.02 -0.04 1.90 0.81 1x1fA4 ARG 28 HB3 -0.18 -0.16 0.06 -0.04 1.80 1.48 1x1fA4 ARG 28 HG2 -0.14 0.02 0.04 -0.04 1.67 1.55 1x1fA4 ARG 28 HG3 -0.30 -0.01 0.03 -0.04 1.67 1.34 1x1fA4 ARG 28 HD2 -0.27 0.00 -0.06 -0.04 3.22 2.85 1x1fA4 ARG 28 HD3 -0.23 0.02 -0.04 -0.04 3.22 2.93 1x1fA4 SER 29 H -0.10 0.11 0.14 -0.55 8.46 8.06 1x1fA4 SER 29 HA -0.06 0.16 0.49 -0.75 4.49 4.32 1x1fA4 SER 29 HB2 -0.04 0.07 0.16 -0.04 3.95 4.10 1x1fA4 SER 29 HB3 -0.02 -0.06 0.13 -0.04 3.93 3.94 1x1fA4 GLY 30 H 0.04 0.03 -0.19 -0.55 8.43 7.77 1x1fA4 GLY 30 HA2 0.03 0.24 0.75 -0.51 4.01 4.52 1x1fA4 GLY 30 HA3 0.06 0.01 0.29 -0.51 4.01 3.86 1x1fA4 TYR 31 H 0.10 0.43 -0.41 -0.55 8.29 7.85 1x1fA4 TYR 31 HA -0.05 0.15 0.87 -0.75 4.56 4.78 1x1fA4 TYR 31 HB2 -0.13 0.19 -0.29 -0.04 3.06 2.79 1x1fA4 TYR 31 HB3 -0.15 0.03 -0.10 -0.04 2.98 2.72 1x1fA4 TYR 31 HD2 -0.08 0.14 -0.24 -0.04 7.15 6.92 1x1fA4 TYR 31 HE2 -0.05 0.05 -0.00 -0.04 6.85 6.80 1x1fA4 ARG 32 H -0.09 0.18 0.03 -0.55 8.46 8.03 1x1fA4 ARG 32 HA -0.03 0.04 0.27 -0.75 4.34 3.87 1x1fA4 ARG 32 HB2 -0.07 -0.01 0.11 -0.04 1.90 1.89 1x1fA4 ARG 32 HB3 -0.05 0.04 -0.07 -0.04 1.80 1.68 1x1fA4 ARG 32 HG2 -0.03 -0.00 -0.01 -0.04 1.67 1.59 1x1fA4 ARG 32 HG3 -0.02 0.02 0.10 -0.04 1.67 1.72 1x1fA4 ARG 32 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1x1fA4 ARG 32 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 1x1fA4 GLU 33 H -0.04 0.08 -0.71 -0.55 8.60 7.38 1x1fA4 GLU 33 HA -0.09 0.10 0.27 -0.75 4.29 3.82 1x1fA4 GLU 33 HB2 0.05 -0.07 0.06 -0.04 2.09 2.09 1x1fA4 GLU 33 HB3 0.00 0.25 0.24 -0.04 1.99 2.44 1x1fA4 GLU 33 HG2 -0.02 -0.20 -0.47 -0.04 2.34 1.60 1x1fA4 GLU 33 HG3 0.02 0.08 -0.29 -0.04 2.34 2.11 1x1fA4 TYR 34 H 0.02 0.10 0.04 -0.55 8.29 7.90 1x1fA4 TYR 34 HA 0.02 0.11 0.21 -0.75 4.56 4.15 1x1fA4 TYR 34 HB2 -0.11 -0.01 0.07 -0.04 3.06 2.97 1x1fA4 TYR 34 HB3 -0.20 -0.01 -0.16 -0.04 2.98 2.57 1x1fA4 TYR 34 HD2 -0.09 -0.01 -0.22 -0.04 7.15 6.79 1x1fA4 TYR 34 HE2 -0.09 0.01 -0.27 -0.04 6.85 6.46 1x1fA4 GLU 35 H 0.18 0.48 0.34 -0.55 8.60 9.05 1x1fA4 GLU 35 HA -0.04 0.16 0.91 -0.75 4.29 4.57 1x1fA4 GLU 35 HB2 0.37 0.02 0.19 -0.04 2.09 2.63 1x1fA4 GLU 35 HB3 0.01 0.02 -0.06 -0.04 1.99 1.91 1x1fA4 GLU 35 HG2 -0.08 0.19 -0.03 -0.04 2.34 2.37 1x1fA4 GLU 35 HG3 -0.06 -0.05 0.01 -0.04 2.34 2.20 1x1fA4 HIS 36 H 0.02 0.17 0.13 -0.55 8.41 8.19 1x1fA4 HIS 36 HA 0.02 0.13 0.61 -0.75 4.63 4.63 1x1fA4 HIS 36 HB2 -0.18 0.01 0.17 -0.04 3.26 3.22 1x1fA4 HIS 36 HB3 -0.15 0.01 -0.01 -0.04 3.20 3.00 1x1fA4 HIS 36 HD2 -0.06 0.01 -0.10 -0.04 6.97 6.77 1x1fA4 HIS 36 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.68 1x1fA4 TYR 37 H 0.25 0.58 0.37 -0.55 8.29 8.94 1x1fA4 TYR 37 HA 0.31 0.22 0.94 -0.75 4.56 5.28 1x1fA4 TYR 37 HB2 0.07 0.02 0.05 -0.04 3.06 3.16 1x1fA4 TYR 37 HB3 0.24 -0.08 -0.13 -0.04 2.98 2.98 1x1fA4 TYR 37 HD2 0.13 0.10 -0.25 -0.04 7.15 7.09 1x1fA4 TYR 37 HE2 0.04 -0.03 -0.07 -0.04 6.85 6.74 1x1fA4 TRP 38 H 0.74 0.48 0.05 -0.55 7.97 8.70 1x1fA4 TRP 38 HA 0.25 -0.04 0.45 -0.75 4.62 4.52 1x1fA4 TRP 38 HB2 0.22 0.02 0.05 -0.04 3.23 3.48 1x1fA4 TRP 38 HB3 0.31 -0.23 -0.06 -0.04 3.23 3.21 1x1fA4 TRP 38 HD1 -0.04 -0.11 -0.11 -0.04 7.22 6.92 1x1fA4 TRP 38 HE1 -0.14 -0.02 -0.07 -0.04 10.20 9.92 1x1fA4 TRP 38 HE3 -1.43 -0.04 0.01 -0.04 7.59 6.09 1x1fA4 TRP 38 HZ2 -0.16 0.00 -0.09 -0.04 7.44 7.16 1x1fA4 TRP 38 HZ3 -0.61 -0.15 0.06 -0.04 7.13 6.39 1x1fA4 TRP 38 HH2 -0.22 0.06 -0.08 -0.04 7.19 6.90 1x1fA4 THR 39 H 0.05 0.13 0.39 -0.55 8.28 8.31 1x1fA4 THR 39 HA 0.24 0.30 0.81 -0.75 4.39 4.99 1x1fA4 THR 39 HB -0.15 -0.01 0.20 -0.04 4.32 4.32 1x1fA4 THR 39 HG23 0.13 -0.02 -0.24 -0.04 1.22 1.05 1x1fA4 GLU 40 H 0.14 1.00 0.42 -0.55 8.60 9.62 1x1fA4 GLU 40 HA -0.11 0.11 1.16 -0.75 4.29 4.70 1x1fA4 GLU 40 HB2 0.27 0.01 0.13 -0.04 2.09 2.46 1x1fA4 GLU 40 HB3 0.02 0.01 -0.03 -0.04 1.99 1.95 1x1fA4 GLU 40 HG2 -0.41 -0.02 -0.06 -0.04 2.34 1.81 1x1fA4 GLU 40 HG3 -0.18 0.06 -0.30 -0.04 2.34 1.87 1x1fA4 LEU 41 H -0.07 0.73 0.33 -0.55 8.37 8.82 1x1fA4 LEU 41 HA 0.20 0.11 0.77 -0.75 4.35 4.68 1x1fA4 LEU 41 HB2 -0.32 -0.03 0.00 -0.04 1.64 1.26 1x1fA4 LEU 41 HB3 -0.12 -0.21 0.17 -0.04 1.64 1.44 1x1fA4 LEU 41 HG 0.42 -0.03 -0.14 -0.04 1.64 1.85 1x1fA4 LEU 41 HD13 0.04 -0.00 -0.19 -0.04 0.93 0.74 1x1fA4 LEU 41 HD23 0.26 0.02 -0.24 -0.04 0.89 0.89 1x1fA4 ARG 42 H 0.14 0.39 0.19 -0.55 8.46 8.64 1x1fA4 ARG 42 HA -0.28 0.24 0.93 -0.75 4.34 4.47 1x1fA4 ARG 42 HB2 0.23 0.04 0.07 -0.04 1.90 2.19 1x1fA4 ARG 42 HB3 -0.09 -0.02 -0.23 -0.04 1.80 1.42 1x1fA4 ARG 42 HG2 -0.14 0.01 -0.22 -0.04 1.67 1.27 1x1fA4 ARG 42 HG3 -0.01 -0.07 -0.62 -0.04 1.67 0.92 1x1fA4 ARG 42 HD2 -0.47 -0.02 -0.08 -0.04 3.22 2.60 1x1fA4 ARG 42 HD3 -0.21 0.06 -0.12 -0.04 3.22 2.90 1x1fA4 GLY 43 H -0.74 0.62 0.16 -0.55 8.43 7.93 1x1fA4 GLY 43 HA2 0.20 0.08 0.42 -0.51 4.01 4.20 1x1fA4 GLY 43 HA3 0.03 -0.02 0.41 -0.51 4.01 3.92 1x1fA4 THR 44 H 0.06 0.15 0.34 -0.55 8.28 8.28 1x1fA4 THR 44 HA 0.09 0.12 0.62 -0.75 4.39 4.48 1x1fA4 THR 44 HB 0.02 -0.15 0.27 -0.04 4.32 4.43 1x1fA4 THR 44 HG23 0.08 0.10 0.00 -0.04 1.22 1.36 1x1fA4 THR 45 H 0.03 0.58 0.18 -0.55 8.28 8.53 1x1fA4 THR 45 HA -0.21 0.22 1.00 -0.75 4.39 4.65 1x1fA4 THR 45 HB -0.15 -0.01 0.15 -0.04 4.32 4.27 1x1fA4 THR 45 HG23 -0.95 -0.01 -0.04 -0.04 1.22 0.18 1x1fA4 LEU 46 H -0.27 0.33 0.02 -0.55 8.37 7.91 1x1fA4 LEU 46 HA -0.08 0.15 0.63 -0.75 4.35 4.30 1x1fA4 LEU 46 HB2 -0.18 -0.07 0.02 -0.04 1.64 1.36 1x1fA4 LEU 46 HB3 -0.26 0.02 -0.08 -0.04 1.64 1.28 1x1fA4 LEU 46 HG 0.09 -0.02 -0.19 -0.04 1.64 1.49 1x1fA4 LEU 46 HD13 0.15 -0.00 -0.17 -0.04 0.93 0.87 1x1fA4 LEU 46 HD23 0.32 0.02 -0.18 -0.04 0.89 1.01 1x1fA4 PHE 47 H 0.02 0.71 0.46 -0.55 8.34 8.98 1x1fA4 PHE 47 HA -0.60 0.08 0.81 -0.75 4.62 4.15 1x1fA4 PHE 47 HB2 -0.05 0.10 0.32 -0.04 3.15 3.48 1x1fA4 PHE 47 HB3 -0.18 0.00 0.02 -0.04 3.06 2.86 1x1fA4 PHE 47 HD2 -0.37 0.09 0.09 -0.04 7.28 7.04 1x1fA4 PHE 47 HE2 -0.32 -0.00 0.01 -0.04 7.38 7.03 1x1fA4 PHE 47 HZ -0.16 -0.00 -0.01 -0.04 7.32 7.11 1x1fA4 PHE 48 H -0.36 0.78 0.45 -0.55 8.34 8.65 1x1fA4 PHE 48 HA 0.07 0.12 0.79 -0.75 4.62 4.84 1x1fA4 PHE 48 HB2 -0.12 -0.02 0.14 -0.04 3.15 3.10 1x1fA4 PHE 48 HB3 -0.11 -0.03 -0.10 -0.04 3.06 2.78 1x1fA4 PHE 48 HD2 -0.06 -0.06 -0.38 -0.04 7.28 6.75 1x1fA4 PHE 48 HE2 -0.10 -0.02 -0.28 -0.04 7.38 6.94 1x1fA4 PHE 48 HZ -0.09 -0.06 -0.16 -0.04 7.32 6.97 1x1fA4 TYR 49 H 0.52 0.43 -0.04 -0.55 8.29 8.65 1x1fA4 TYR 49 HA 0.31 0.00 0.93 -0.75 4.56 5.05 1x1fA4 TYR 49 HB2 0.56 0.31 0.05 -0.04 3.06 3.94 1x1fA4 TYR 49 HB3 0.38 -0.26 -0.10 -0.04 2.98 2.96 1x1fA4 TYR 49 HD2 0.23 0.04 -0.16 -0.04 7.15 7.21 1x1fA4 TYR 49 HE2 0.12 0.09 -0.15 -0.04 6.85 6.87 1x1fA4 THR 50 H 0.43 0.15 0.13 -0.55 8.28 8.44 1x1fA4 THR 50 HA 0.49 0.19 0.60 -0.75 4.39 4.92 1x1fA4 THR 50 HB 0.20 0.09 0.10 -0.04 4.32 4.67 1x1fA4 THR 50 HG23 0.28 0.01 0.03 -0.04 1.22 1.50 1x1fA4 ASP 51 H 0.36 -0.03 -0.21 -0.55 8.40 7.97 1x1fA4 ASP 51 HA 0.33 0.16 0.48 -0.75 4.63 4.84 1x1fA4 ASP 51 HB2 0.11 -0.02 -0.29 -0.04 2.71 2.47 1x1fA4 ASP 51 HB3 0.00 -0.14 0.07 -0.04 2.70 2.60 1x1fA4 LYS 52 H 0.02 -0.04 0.06 -0.55 8.42 7.91 1x1fA4 LYS 52 HA -0.18 0.16 0.43 -0.75 4.32 3.98 1x1fA4 LYS 52 HB2 -0.59 0.18 -0.27 -0.04 1.87 1.15 1x1fA4 LYS 52 HB3 -0.24 -0.05 -0.01 -0.04 1.79 1.45 1x1fA4 LYS 52 HG2 -0.19 0.03 -0.12 -0.04 1.46 1.13 1x1fA4 LYS 52 HG3 -0.26 0.02 0.06 -0.04 1.46 1.25 1x1fA4 LYS 52 HD2 -0.27 -0.01 -0.03 -0.04 1.69 1.34 1x1fA4 LYS 52 HD3 -0.62 0.00 -0.04 -0.04 1.68 0.98 1x1fA4 LYS 52 HE2 -0.18 0.01 -0.06 -0.04 2.99 2.72 1x1fA4 LYS 52 HE3 -0.14 0.00 -0.06 -0.04 2.99 2.76 1x1fA4 LYS 53 H -0.06 0.16 0.11 -0.55 8.42 8.07 1x1fA4 LYS 53 HA -0.04 0.12 0.31 -0.75 4.32 3.96 1x1fA4 LYS 53 HB2 0.00 -0.07 0.09 -0.04 1.87 1.85 1x1fA4 LYS 53 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 1x1fA4 LYS 53 HG2 -0.02 0.04 0.05 -0.04 1.46 1.49 1x1fA4 LYS 53 HG3 -0.05 0.04 0.07 -0.04 1.46 1.49 1x1fA4 LYS 53 HD2 -0.04 -0.12 0.07 -0.04 1.69 1.55 1x1fA4 LYS 53 HD3 -0.02 0.05 0.02 -0.04 1.68 1.69 1x1fA4 LYS 53 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.92 1x1fA4 LYS 53 HE3 -0.06 0.07 0.01 -0.04 2.99 2.97 1x1fA4 SER 54 H 0.08 -0.31 -0.68 -0.55 8.46 7.01 1x1fA4 SER 54 HA 0.11 -0.00 0.32 -0.75 4.49 4.16 1x1fA4 SER 54 HB2 0.22 -0.10 0.05 -0.04 3.95 4.07 1x1fA4 SER 54 HB3 0.43 -0.04 -0.01 -0.04 3.93 4.28 1x1fA4 ILE 55 H 0.10 0.03 0.21 -0.55 8.25 8.03 1x1fA4 ILE 55 HA 0.12 0.20 0.67 -0.75 4.18 4.41 1x1fA4 ILE 55 HB 0.07 -0.08 0.16 -0.04 1.89 1.99 1x1fA4 ILE 55 HG12 0.03 -0.02 0.06 -0.04 1.49 1.52 1x1fA4 ILE 55 HG13 0.04 0.29 0.06 -0.04 1.21 1.56 1x1fA4 ILE 55 HG23 0.06 0.00 -0.00 -0.04 0.93 0.95 1x1fA4 ILE 55 HD13 0.04 -0.03 0.09 -0.04 0.88 0.94 1x1fA4 ILE 56 H 0.09 0.04 0.05 -0.55 8.25 7.88 1x1fA4 ILE 56 HA 0.07 0.13 0.67 -0.75 4.18 4.29 1x1fA4 ILE 56 HB -0.03 -0.05 0.16 -0.04 1.89 1.92 1x1fA4 ILE 56 HG12 -0.02 0.05 -0.00 -0.04 1.49 1.48 1x1fA4 ILE 56 HG13 0.04 -0.06 -0.10 -0.04 1.21 1.05 1x1fA4 ILE 56 HG23 -0.27 0.05 -0.08 -0.04 0.93 0.59 1x1fA4 ILE 56 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 1x1fA4 TYR 57 H 0.38 0.23 0.08 -0.55 8.29 8.42 1x1fA4 TYR 57 HA -0.34 -0.06 0.28 -0.75 4.56 3.68 1x1fA4 TYR 57 HB2 -0.38 0.12 0.01 -0.04 3.06 2.77 1x1fA4 TYR 57 HB3 -0.48 0.03 0.05 -0.04 2.98 2.53 1x1fA4 TYR 57 HD2 0.02 -0.02 -0.23 -0.04 7.15 6.87 1x1fA4 TYR 57 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 1x1fA4 VAL 58 H 0.04 0.12 0.30 -0.55 8.24 8.15 1x1fA4 VAL 58 HA -0.02 0.09 0.45 -0.75 4.13 3.89 1x1fA4 VAL 58 HB 0.11 -0.14 0.07 -0.04 2.12 2.12 1x1fA4 VAL 58 HG13 -0.20 0.02 -0.24 -0.04 0.97 0.51 1x1fA4 VAL 58 HG23 -0.01 -0.00 -0.01 -0.04 0.95 0.89 1x1fA4 ASP 59 H 0.16 0.37 -0.07 -0.55 8.40 8.31 1x1fA4 ASP 59 HA 0.21 0.14 0.42 -0.75 4.63 4.64 1x1fA4 ASP 59 HB2 0.17 -0.11 -0.19 -0.04 2.71 2.54 1x1fA4 ASP 59 HB3 0.27 0.03 -0.03 -0.04 2.70 2.93 1x1fA4 LYS 60 H 0.09 0.25 0.20 -0.55 8.42 8.40 1x1fA4 LYS 60 HA -0.82 0.36 1.05 -0.75 4.32 4.16 1x1fA4 LYS 60 HB2 -1.11 0.02 -0.02 -0.04 1.87 0.72 1x1fA4 LYS 60 HB3 -1.07 -0.03 -0.15 -0.04 1.79 0.50 1x1fA4 LYS 60 HG2 -0.08 -0.03 -0.01 -0.04 1.46 1.29 1x1fA4 LYS 60 HG3 -0.30 0.02 -0.29 -0.04 1.46 0.85 1x1fA4 LYS 60 HD2 -0.83 0.02 -0.07 -0.04 1.69 0.77 1x1fA4 LYS 60 HD3 -0.66 0.00 -0.06 -0.04 1.68 0.92 1x1fA4 LYS 60 HE2 -0.09 -0.02 -0.07 -0.04 2.99 2.78 1x1fA4 LYS 60 HE3 -0.22 0.00 -0.09 -0.04 2.99 2.64 1x1fA4 LEU 61 H -0.61 0.38 0.25 -0.55 8.37 7.84 1x1fA4 LEU 61 HA -0.11 0.17 0.73 -0.75 4.35 4.39 1x1fA4 LEU 61 HB2 0.01 0.01 -0.06 -0.04 1.64 1.56 1x1fA4 LEU 61 HB3 0.01 0.00 0.08 -0.04 1.64 1.69 1x1fA4 LEU 61 HG 0.21 0.14 -0.25 -0.04 1.64 1.70 1x1fA4 LEU 61 HD13 0.16 -0.02 -0.09 -0.04 0.93 0.95 1x1fA4 LEU 61 HD23 0.01 0.01 0.12 -0.04 0.89 0.99 1x1fA4 ASP 62 H -0.06 0.30 0.24 -0.55 8.40 8.33 1x1fA4 ASP 62 HA -0.09 0.22 0.97 -0.75 4.63 4.97 1x1fA4 ASP 62 HB2 -0.07 -0.02 0.02 -0.04 2.71 2.60 1x1fA4 ASP 62 HB3 -0.04 -0.12 0.03 -0.04 2.70 2.53 1x1fA4 ILE 63 H -0.01 0.33 0.16 -0.55 8.25 8.18 1x1fA4 ILE 63 HA 0.00 0.18 0.86 -0.75 4.18 4.47 1x1fA4 ILE 63 HB 0.02 0.06 0.12 -0.04 1.89 2.05 1x1fA4 ILE 63 HG12 0.04 -0.12 -0.17 -0.04 1.49 1.20 1x1fA4 ILE 63 HG13 0.03 0.18 -0.09 -0.04 1.21 1.29 1x1fA4 ILE 63 HG23 0.04 0.02 -0.21 -0.04 0.93 0.74 1x1fA4 ILE 63 HD13 0.07 0.02 -0.14 -0.04 0.88 0.79 1x1fA4 VAL 64 H -0.01 0.07 0.11 -0.55 8.24 7.86 1x1fA4 VAL 64 HA 0.00 0.25 0.53 -0.75 4.13 4.16 1x1fA4 VAL 64 HB 0.00 0.09 0.11 -0.04 2.12 2.28 1x1fA4 VAL 64 HG13 -0.00 -0.02 0.17 -0.04 0.97 1.08 1x1fA4 VAL 64 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.88 1x1fA4 ASP 65 H -0.01 -0.04 -0.28 -0.55 8.40 7.53 1x1fA4 ASP 65 HA -0.00 0.27 0.73 -0.75 4.63 4.88 1x1fA4 ASP 65 HB2 -0.01 -0.05 0.06 -0.04 2.71 2.67 1x1fA4 ASP 65 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 1x1fA4 LEU 66 H -0.00 0.32 -0.73 -0.55 8.37 7.41 1x1fA4 LEU 66 HA 0.00 -0.01 0.42 -0.75 4.35 4.00 1x1fA4 LEU 66 HB2 0.00 -0.13 0.19 -0.04 1.64 1.66 1x1fA4 LEU 66 HB3 -0.00 0.16 0.09 -0.04 1.64 1.85 1x1fA4 LEU 66 HG -0.00 -0.11 -0.07 -0.04 1.64 1.42 1x1fA4 LEU 66 HD13 0.00 -0.05 -0.01 -0.04 0.93 0.83 1x1fA4 LEU 66 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.58 1x1fA4 THR 67 H 0.00 0.91 0.47 -0.55 8.28 9.11 1x1fA4 THR 67 HA -0.00 0.17 0.69 -0.75 4.39 4.50 1x1fA4 THR 67 HB 0.00 -0.03 -0.21 -0.04 4.32 4.03 1x1fA4 THR 67 HG23 0.00 -0.02 -0.17 -0.04 1.22 0.99 1x1fA4 CYS 68 H -0.00 0.24 0.22 -0.55 8.50 8.41 1x1fA4 CYS 68 HA -0.01 0.10 0.23 -0.75 4.58 4.15 1x1fA4 CYS 68 HB2 0.00 -0.04 -0.42 -0.04 2.97 2.47 1x1fA4 CYS 68 HB3 0.00 -0.03 0.05 -0.04 2.97 2.95 1x1fA4 LEU 69 H -0.01 0.27 0.19 -0.55 8.37 8.27 1x1fA4 LEU 69 HA 0.02 0.28 1.06 -0.75 4.35 4.95 1x1fA4 LEU 69 HB2 -0.07 0.00 -0.13 -0.04 1.64 1.41 1x1fA4 LEU 69 HB3 -0.05 0.01 0.04 -0.04 1.64 1.59 1x1fA4 LEU 69 HG 0.02 -0.03 0.10 -0.04 1.64 1.68 1x1fA4 LEU 69 HD13 -0.43 -0.02 -0.12 -0.04 0.93 0.32 1x1fA4 LEU 69 HD23 -0.14 0.02 -0.13 -0.04 0.89 0.60 1x1fA4 THR 70 H 0.09 0.20 0.31 -0.55 8.28 8.33 1x1fA4 THR 70 HA 0.05 0.24 0.98 -0.75 4.39 4.90 1x1fA4 THR 70 HB 0.05 0.08 0.11 -0.04 4.32 4.51 1x1fA4 THR 70 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 1x1fA4 GLU 71 H 0.05 0.23 0.25 -0.55 8.60 8.59 1x1fA4 GLU 71 HA 0.13 0.33 1.12 -0.75 4.29 5.11 1x1fA4 GLU 71 HB2 0.05 -0.01 0.04 -0.04 2.09 2.12 1x1fA4 GLU 71 HB3 0.06 0.01 -0.05 -0.04 1.99 1.96 1x1fA4 GLU 71 HG2 0.15 0.05 0.02 -0.04 2.34 2.52 1x1fA4 GLU 71 HG3 0.07 0.01 -0.20 -0.04 2.34 2.18 1x1fA4 GLN 72 H 0.05 0.30 0.28 -0.55 8.47 8.55 1x1fA4 GLN 72 HA 0.03 0.17 1.07 -0.75 4.36 4.87 1x1fA4 GLN 72 HB2 0.00 -0.02 0.10 -0.04 2.15 2.20 1x1fA4 GLN 72 HB3 0.01 0.03 -0.08 -0.04 2.02 1.94 1x1fA4 GLN 72 HG2 0.02 -0.00 -0.07 -0.04 2.40 2.30 1x1fA4 GLN 72 HG3 0.02 0.08 -0.03 -0.04 2.39 2.41 1x1fA4 GLN 72 HE21 0.04 0.11 -0.25 -0.04 6.97 6.82 1x1fA4 GLN 72 HE22 0.05 -0.12 -0.29 -0.04 7.69 7.29 1x1fA4 ASN 73 H 0.02 0.16 0.12 -0.55 8.53 8.28 1x1fA4 ASN 73 HA 0.02 0.04 0.52 -0.75 4.76 4.59 1x1fA4 ASN 73 HB2 0.01 -0.03 0.16 -0.04 2.88 2.99 1x1fA4 ASN 73 HB3 0.01 0.11 -0.05 -0.04 2.79 2.82 1x1fA4 ASN 73 HD21 0.01 0.11 0.06 -0.04 7.03 7.17 1x1fA4 ASN 73 HD22 0.01 -0.02 0.02 -0.04 7.74 7.72 1x1fA4 SER 74 H 0.01 0.11 0.24 -0.55 8.46 8.28 1x1fA4 SER 74 HA 0.00 0.15 0.71 -0.75 4.49 4.59 1x1fA4 SER 74 HB2 0.00 -0.03 0.14 -0.04 3.95 4.02 1x1fA4 SER 74 HB3 0.01 0.22 0.02 -0.04 3.93 4.13 1x1fA4 THR 75 H 0.00 0.09 0.18 -0.55 8.28 8.00 1x1fA4 THR 75 HA 0.01 0.21 0.78 -0.75 4.39 4.63 1x1fA4 THR 75 HB 0.00 0.02 0.04 -0.04 4.32 4.35 1x1fA4 THR 75 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.11 1x1fA4 GLU 76 H 0.00 0.09 0.05 -0.55 8.60 8.19 1x1fA4 GLU 76 HA 0.01 0.20 0.71 -0.75 4.29 4.45 1x1fA4 GLU 76 HB2 0.00 0.03 -0.22 -0.04 2.09 1.86 1x1fA4 GLU 76 HB3 0.00 -0.03 -0.07 -0.04 1.99 1.85 1x1fA4 GLU 76 HG2 0.01 -0.09 0.19 -0.04 2.34 2.40 1x1fA4 GLU 76 HG3 0.00 0.05 0.04 -0.04 2.34 2.39 1x1fA4 LYS 77 H 0.01 0.10 0.11 -0.55 8.42 8.09 1x1fA4 LYS 77 HA 0.01 0.04 0.32 -0.75 4.32 3.94 1x1fA4 LYS 77 HB2 0.01 -0.03 0.19 -0.04 1.87 2.00 1x1fA4 LYS 77 HB3 0.01 0.01 0.03 -0.04 1.79 1.79 1x1fA4 LYS 77 HG2 0.01 0.18 -0.20 -0.04 1.46 1.40 1x1fA4 LYS 77 HG3 0.01 0.02 -0.08 -0.04 1.46 1.36 1x1fA4 LYS 77 HD2 0.00 0.02 -0.16 -0.04 1.69 1.51 1x1fA4 LYS 77 HD3 0.00 -0.22 -0.61 -0.04 1.68 0.82 1x1fA4 LYS 77 HE2 -0.00 -0.19 -0.10 -0.04 2.99 2.66 1x1fA4 LYS 77 HE3 -0.00 0.06 -0.15 -0.04 2.99 2.86 1x1fA4 ASN 78 H 0.01 0.17 0.19 -0.55 8.53 8.36 1x1fA4 ASN 78 HA 0.02 0.23 0.97 -0.75 4.76 5.22 1x1fA4 ASN 78 HB2 0.02 -0.05 -0.02 -0.04 2.88 2.78 1x1fA4 ASN 78 HB3 0.03 -0.07 0.02 -0.04 2.79 2.72 1x1fA4 ASN 78 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 1x1fA4 ASN 78 HD22 0.02 0.03 -0.02 -0.04 7.74 7.73 1x1fA4 CYS 79 H 0.01 0.28 0.22 -0.55 8.50 8.46 1x1fA4 CYS 79 HA 0.01 0.25 0.89 -0.75 4.58 4.98 1x1fA4 CYS 79 HB2 -0.02 0.02 -0.00 -0.04 2.97 2.93 1x1fA4 CYS 79 HB3 -0.04 -0.10 0.07 -0.04 2.97 2.86 1x1fA4 ALA 80 H -0.01 0.10 -0.01 -0.55 8.40 7.94 1x1fA4 ALA 80 HA 0.06 0.25 0.95 -0.75 4.34 4.84 1x1fA4 ALA 80 HB3 0.13 0.03 -0.04 -0.04 1.41 1.49 1x1fA4 LYS 81 H 0.01 0.30 0.12 -0.55 8.42 8.29 1x1fA4 LYS 81 HA -0.36 0.16 0.94 -0.75 4.32 4.30 1x1fA4 LYS 81 HB2 -0.05 0.05 0.07 -0.04 1.87 1.90 1x1fA4 LYS 81 HB3 -0.07 0.07 0.00 -0.04 1.79 1.75 1x1fA4 LYS 81 HG2 -0.22 0.06 0.12 -0.04 1.46 1.39 1x1fA4 LYS 81 HG3 -0.13 -0.15 -0.44 -0.04 1.46 0.70 1x1fA4 LYS 81 HD2 -0.05 0.04 -0.07 -0.04 1.69 1.56 1x1fA4 LYS 81 HD3 -0.12 0.04 -0.03 -0.04 1.68 1.53 1x1fA4 LYS 81 HE2 -0.10 0.02 -0.05 -0.04 2.99 2.82 1x1fA4 LYS 81 HE3 -0.10 -0.10 -0.09 -0.04 2.99 2.65 1x1fA4 PHE 82 H -0.75 0.29 0.16 -0.55 8.34 7.49 1x1fA4 PHE 82 HA 0.02 0.17 0.72 -0.75 4.62 4.78 1x1fA4 PHE 82 HB2 0.03 -0.02 0.11 -0.04 3.15 3.22 1x1fA4 PHE 82 HB3 0.03 0.06 0.03 -0.04 3.06 3.13 1x1fA4 PHE 82 HD2 0.03 0.01 -0.31 -0.04 7.28 6.97 1x1fA4 PHE 82 HE2 0.05 0.02 -0.11 -0.04 7.38 7.30 1x1fA4 PHE 82 HZ 0.08 -0.02 -0.11 -0.04 7.32 7.23 1x1fA4 THR 83 H 0.18 0.13 0.20 -0.55 8.28 8.23 1x1fA4 THR 83 HA 0.12 0.18 1.13 -0.75 4.39 5.07 1x1fA4 THR 83 HB 0.06 -0.05 0.03 -0.04 4.32 4.32 1x1fA4 THR 83 HG23 0.02 0.01 -0.33 -0.04 1.22 0.89 1x1fA4 LEU 84 H 0.08 0.85 0.35 -0.55 8.37 9.10 1x1fA4 LEU 84 HA 0.05 0.16 0.81 -0.75 4.35 4.62 1x1fA4 LEU 84 HB2 0.05 -0.05 0.21 -0.04 1.64 1.81 1x1fA4 LEU 84 HB3 0.04 0.05 0.02 -0.04 1.64 1.71 1x1fA4 LEU 84 HG 0.10 -0.03 -0.09 -0.04 1.64 1.58 1x1fA4 LEU 84 HD13 0.03 0.02 -0.09 -0.04 0.93 0.84 1x1fA4 LEU 84 HD23 0.26 0.00 -0.22 -0.04 0.89 0.89 1x1fA4 VAL 85 H 0.02 0.53 0.35 -0.55 8.24 8.59 1x1fA4 VAL 85 HA 0.01 0.04 0.68 -0.75 4.13 4.11 1x1fA4 VAL 85 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 1x1fA4 VAL 85 HG13 0.00 0.03 -0.16 -0.04 0.97 0.80 1x1fA4 VAL 85 HG23 0.02 0.00 -0.16 -0.04 0.95 0.77 1x1fA4 LEU 86 H 0.00 0.21 0.10 -0.55 8.37 8.13 1x1fA4 LEU 86 HA -0.00 0.27 0.90 -0.75 4.35 4.77 1x1fA4 LEU 86 HB2 -0.00 -0.02 0.16 -0.04 1.64 1.73 1x1fA4 LEU 86 HB3 -0.00 0.00 0.10 -0.04 1.64 1.70 1x1fA4 LEU 86 HG 0.01 -0.09 -0.54 -0.04 1.64 0.97 1x1fA4 LEU 86 HD13 -0.00 -0.02 0.08 -0.04 0.93 0.95 1x1fA4 LEU 86 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 1x1fA4 PRO 87 HA -0.00 0.13 0.45 -0.51 4.44 4.50 1x1fA4 PRO 87 HB2 -0.00 0.02 0.08 -0.04 2.28 2.33 1x1fA4 PRO 87 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 1x1fA4 PRO 87 HG2 -0.00 -0.02 0.02 -0.04 2.03 1.99 1x1fA4 PRO 87 HG3 -0.00 0.18 0.08 -0.04 2.03 2.24 1x1fA4 PRO 87 HD2 -0.00 -0.01 0.13 -0.04 3.68 3.75 1x1fA4 PRO 87 HD3 -0.00 0.41 0.14 -0.04 3.65 4.16 1x1fA4 LYS 88 H -0.01 -0.10 -0.61 -0.55 8.42 7.15 1x1fA4 LYS 88 HA -0.00 0.24 0.94 -0.75 4.32 4.74 1x1fA4 LYS 88 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.84 1x1fA4 LYS 88 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.74 1x1fA4 LYS 88 HG2 -0.00 0.12 -0.26 -0.04 1.46 1.27 1x1fA4 LYS 88 HG3 -0.01 -0.02 -0.09 -0.04 1.46 1.30 1x1fA4 LYS 88 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1x1fA4 LYS 88 HD3 -0.00 0.02 0.00 -0.04 1.68 1.66 1x1fA4 LYS 88 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1x1fA4 LYS 88 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1x1fA4 GLU 89 H -0.01 0.13 0.09 -0.55 8.60 8.26 1x1fA4 GLU 89 HA -0.01 0.17 0.59 -0.75 4.29 4.28 1x1fA4 GLU 89 HB2 -0.01 0.12 0.04 -0.04 2.09 2.20 1x1fA4 GLU 89 HB3 -0.01 -0.07 -0.13 -0.04 1.99 1.74 1x1fA4 GLU 89 HG2 -0.03 -0.02 -0.52 -0.04 2.34 1.72 1x1fA4 GLU 89 HG3 -0.03 -0.00 0.07 -0.04 2.34 2.34 1x1fA4 GLU 90 H -0.02 0.16 0.16 -0.55 8.60 8.36 1x1fA4 GLU 90 HA -0.01 0.26 0.94 -0.75 4.29 4.73 1x1fA4 GLU 90 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 1x1fA4 GLU 90 HB3 -0.00 0.03 -0.08 -0.04 1.99 1.89 1x1fA4 GLU 90 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.27 1x1fA4 GLU 90 HG3 -0.00 -0.05 -0.05 -0.04 2.34 2.19 1x1fA4 VAL 91 H -0.01 0.63 0.35 -0.55 8.24 8.67 1x1fA4 VAL 91 HA -0.10 0.15 0.93 -0.75 4.13 4.36 1x1fA4 VAL 91 HB -0.01 0.00 0.10 -0.04 2.12 2.17 1x1fA4 VAL 91 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.69 1x1fA4 VAL 91 HG23 -0.05 0.01 -0.17 -0.04 0.95 0.69 1x1fA4 GLN 92 H -0.14 0.37 0.04 -0.55 8.47 8.18 1x1fA4 GLN 92 HA 0.00 0.10 1.00 -0.75 4.36 4.71 1x1fA4 GLN 92 HB2 -0.18 0.27 0.19 -0.04 2.15 2.40 1x1fA4 GLN 92 HB3 -0.00 0.00 0.01 -0.04 2.02 1.99 1x1fA4 GLN 92 HG2 -0.02 -0.05 -0.10 -0.04 2.40 2.20 1x1fA4 GLN 92 HG3 -0.06 -0.08 -0.23 -0.04 2.39 1.98 1x1fA4 GLN 92 HE21 -0.01 -0.05 -0.08 -0.04 6.97 6.79 1x1fA4 GLN 92 HE22 -0.05 0.00 -0.05 -0.04 7.69 7.56 1x1fA4 LEU 93 H -0.02 0.48 0.37 -0.55 8.37 8.65 1x1fA4 LEU 93 HA -0.05 0.34 1.06 -0.75 4.35 4.94 1x1fA4 LEU 93 HB2 0.13 0.03 0.02 -0.04 1.64 1.77 1x1fA4 LEU 93 HB3 -0.18 -0.06 0.00 -0.04 1.64 1.36 1x1fA4 LEU 93 HG -0.10 0.15 0.06 -0.04 1.64 1.72 1x1fA4 LEU 93 HD13 0.02 0.04 -0.36 -0.04 0.93 0.59 1x1fA4 LEU 93 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 1x1fA4 LYS 94 H -0.22 0.46 0.31 -0.55 8.42 8.42 1x1fA4 LYS 94 HA -0.40 0.12 0.80 -0.75 4.32 4.08 1x1fA4 LYS 94 HB2 -0.73 0.03 -0.34 -0.04 1.87 0.79 1x1fA4 LYS 94 HB3 -0.54 -0.01 -0.04 -0.04 1.79 1.15 1x1fA4 LYS 94 HG2 -0.36 -0.05 0.21 -0.04 1.46 1.22 1x1fA4 LYS 94 HG3 -0.66 0.06 0.02 -0.04 1.46 0.83 1x1fA4 LYS 94 HD2 -0.36 -0.01 -0.16 -0.04 1.69 1.11 1x1fA4 LYS 94 HD3 -0.30 -0.03 -0.03 -0.04 1.68 1.28 1x1fA4 LYS 94 HE2 -0.41 0.02 -0.05 -0.04 2.99 2.50 1x1fA4 LYS 94 HE3 -1.53 0.02 -0.07 -0.04 2.99 1.37 1x1fA4 THR 95 H -0.23 0.21 0.30 -0.55 8.28 8.01 1x1fA4 THR 95 HA -0.07 0.27 1.04 -0.75 4.39 4.87 1x1fA4 THR 95 HB 0.13 -0.05 -0.01 -0.04 4.32 4.34 1x1fA4 THR 95 HG23 -0.02 -0.01 -0.24 -0.04 1.22 0.91 1x1fA4 GLU 96 H -0.10 0.11 0.19 -0.55 8.60 8.26 1x1fA4 GLU 96 HA -0.06 0.03 0.43 -0.75 4.29 3.93 1x1fA4 GLU 96 HB2 0.00 0.20 0.38 -0.04 2.09 2.63 1x1fA4 GLU 96 HB3 -0.02 0.00 0.07 -0.04 1.99 1.99 1x1fA4 GLU 96 HG2 -0.11 0.02 -0.10 -0.04 2.34 2.11 1x1fA4 GLU 96 HG3 -0.13 -0.22 -0.64 -0.04 2.34 1.31 1x1fA4 ASN 97 H 0.05 0.66 -0.34 -0.55 8.53 8.36 1x1fA4 ASN 97 HA 0.05 0.19 0.66 -0.75 4.76 4.91 1x1fA4 ASN 97 HB2 0.13 -0.11 0.10 -0.04 2.88 2.95 1x1fA4 ASN 97 HB3 0.10 -0.06 0.08 -0.04 2.79 2.87 1x1fA4 ASN 97 HD21 0.06 -0.03 0.05 -0.04 7.03 7.07 1x1fA4 ASN 97 HD22 0.06 0.07 0.03 -0.04 7.74 7.86 1x1fA4 THR 98 H 0.06 0.28 0.21 -0.55 8.28 8.29 1x1fA4 THR 98 HA 0.09 0.05 0.32 -0.75 4.39 4.09 1x1fA4 THR 98 HB 0.06 -0.01 0.16 -0.04 4.32 4.48 1x1fA4 THR 98 HG23 0.06 0.02 -0.16 -0.04 1.22 1.10 1x1fA4 GLU 99 H 0.09 0.13 -0.08 -0.55 8.60 8.19 1x1fA4 GLU 99 HA 0.09 0.09 0.28 -0.75 4.29 4.00 1x1fA4 GLU 99 HB2 0.13 -0.08 0.09 -0.04 2.09 2.19 1x1fA4 GLU 99 HB3 0.11 0.08 -0.01 -0.04 1.99 2.13 1x1fA4 GLU 99 HG2 0.07 -0.07 0.07 -0.04 2.34 2.37 1x1fA4 GLU 99 HG3 0.08 0.06 0.05 -0.04 2.34 2.49 1x1fA4 SER 100 H 0.19 0.10 -0.16 -0.55 8.46 8.04 1x1fA4 SER 100 HA 0.40 0.06 0.34 -0.75 4.49 4.54 1x1fA4 SER 100 HB2 0.28 -0.02 0.10 -0.04 3.95 4.26 1x1fA4 SER 100 HB3 0.33 0.07 -0.01 -0.04 3.93 4.28 1x1fA4 GLY 101 H 0.21 0.55 -0.36 -0.55 8.43 8.29 1x1fA4 GLY 101 HA2 0.34 -0.04 0.33 -0.51 4.01 4.13 1x1fA4 GLY 101 HA3 0.20 0.03 0.28 -0.51 4.01 4.01 1x1fA4 GLU 102 H 0.15 0.94 0.06 -0.55 8.60 9.21 1x1fA4 GLU 102 HA 0.12 0.02 0.31 -0.75 4.29 3.98 1x1fA4 GLU 102 HB2 0.08 0.17 0.09 -0.04 2.09 2.39 1x1fA4 GLU 102 HB3 0.04 -0.08 -0.06 -0.04 1.99 1.85 1x1fA4 GLU 102 HG2 0.07 0.03 0.02 -0.04 2.34 2.42 1x1fA4 GLU 102 HG3 0.05 -0.02 0.01 -0.04 2.34 2.34 1x1fA4 GLU 103 H 0.15 0.43 -0.53 -0.55 8.60 8.10 1x1fA4 GLU 103 HA -0.05 -0.01 0.36 -0.75 4.29 3.84 1x1fA4 GLU 103 HB2 0.09 0.07 0.25 -0.04 2.09 2.46 1x1fA4 GLU 103 HB3 -0.88 -0.03 0.02 -0.04 1.99 1.06 1x1fA4 GLU 103 HG2 -0.23 -0.01 -0.01 -0.04 2.34 2.06 1x1fA4 GLU 103 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.21 1x1fA4 TRP 104 H 0.42 0.68 0.10 -0.55 7.97 8.62 1x1fA4 TRP 104 HA 0.14 -0.01 0.32 -0.75 4.62 4.31 1x1fA4 TRP 104 HB2 0.30 0.07 0.14 -0.04 3.23 3.70 1x1fA4 TRP 104 HB3 0.22 -0.02 -0.06 -0.04 3.23 3.33 1x1fA4 TRP 104 HD1 0.35 0.17 -0.04 -0.04 7.22 7.65 1x1fA4 TRP 104 HE1 0.03 0.00 -0.08 -0.04 10.20 10.11 1x1fA4 TRP 104 HE3 0.15 -0.01 -0.12 -0.04 7.59 7.57 1x1fA4 TRP 104 HZ2 -0.35 -0.03 0.04 -0.04 7.44 7.06 1x1fA4 TRP 104 HZ3 0.06 -0.01 -0.21 -0.04 7.13 6.93 1x1fA4 TRP 104 HH2 -0.13 0.00 -0.46 -0.04 7.19 6.57 1x1fA4 ARG 105 H 0.30 0.52 -0.07 -0.55 8.46 8.65 1x1fA4 ARG 105 HA -0.32 -0.04 0.23 -0.75 4.34 3.45 1x1fA4 ARG 105 HB2 0.10 0.17 0.01 -0.04 1.90 2.14 1x1fA4 ARG 105 HB3 -0.01 0.07 -0.11 -0.04 1.80 1.71 1x1fA4 ARG 105 HG2 -0.26 -0.00 -0.01 -0.04 1.67 1.35 1x1fA4 ARG 105 HG3 -0.87 -0.05 -0.05 -0.04 1.67 0.66 1x1fA4 ARG 105 HD2 0.06 0.02 -0.10 -0.04 3.22 3.16 1x1fA4 ARG 105 HD3 0.15 -0.06 -0.12 -0.04 3.22 3.15 1x1fA4 GLY 106 H 0.04 0.35 -0.83 -0.55 8.43 7.45 1x1fA4 GLY 106 HA2 -0.09 -0.01 0.51 -0.51 4.01 3.91 1x1fA4 GLY 106 HA3 -0.11 0.04 0.34 -0.51 4.01 3.76 1x1fA4 PHE 107 H 0.10 0.84 0.25 -0.55 8.34 8.98 1x1fA4 PHE 107 HA -0.20 0.02 0.33 -0.75 4.62 4.02 1x1fA4 PHE 107 HB2 -0.24 0.03 0.12 -0.04 3.15 3.01 1x1fA4 PHE 107 HB3 -0.14 -0.04 -0.12 -0.04 3.06 2.72 1x1fA4 PHE 107 HD2 -0.42 0.08 -0.16 -0.04 7.28 6.74 1x1fA4 PHE 107 HE2 -0.41 0.01 -0.07 -0.04 7.38 6.86 1x1fA4 PHE 107 HZ -0.19 0.02 -0.00 -0.04 7.32 7.11 1x1fA4 ILE 108 H 0.12 0.91 -0.26 -0.55 8.25 8.48 1x1fA4 ILE 108 HA 0.09 0.06 0.39 -0.75 4.18 3.97 1x1fA4 ILE 108 HB 0.04 0.08 -0.12 -0.04 1.89 1.85 1x1fA4 ILE 108 HG12 0.18 -0.04 -0.17 -0.04 1.49 1.42 1x1fA4 ILE 108 HG13 0.20 0.01 -0.14 -0.04 1.21 1.23 1x1fA4 ILE 108 HG23 -0.02 -0.00 -0.26 -0.04 0.93 0.60 1x1fA4 ILE 108 HD13 0.52 0.02 -0.15 -0.04 0.88 1.23 1x1fA4 LEU 109 H -0.05 0.54 -0.08 -0.55 8.37 8.22 1x1fA4 LEU 109 HA -0.06 -0.04 0.28 -0.75 4.35 3.77 1x1fA4 LEU 109 HB2 -0.09 0.16 0.25 -0.04 1.64 1.92 1x1fA4 LEU 109 HB3 -0.08 -0.10 0.04 -0.04 1.64 1.47 1x1fA4 LEU 109 HG -0.11 0.03 0.14 -0.04 1.64 1.66 1x1fA4 LEU 109 HD13 -0.07 -0.07 -0.05 -0.04 0.93 0.70 1x1fA4 LEU 109 HD23 -0.06 -0.03 -0.00 -0.04 0.89 0.75 1x1fA4 THR 110 H -0.09 0.28 -1.03 -0.55 8.28 6.89 1x1fA4 THR 110 HA -0.12 0.22 0.72 -0.75 4.39 4.45 1x1fA4 THR 110 HB -0.20 0.14 0.15 -0.04 4.32 4.37 1x1fA4 THR 110 HG23 -0.24 -0.06 0.08 -0.04 1.22 0.96 1x1fA4 VAL 111 H -0.04 0.41 0.09 -0.55 8.24 8.15 1x1fA4 VAL 111 HA -0.03 0.10 0.69 -0.75 4.13 4.14 1x1fA4 VAL 111 HB 0.07 -0.02 0.28 -0.04 2.12 2.41 1x1fA4 VAL 111 HG13 -0.02 0.03 0.03 -0.04 0.97 0.97 1x1fA4 VAL 111 HG23 0.08 0.04 0.05 -0.04 0.95 1.08 1x1fA4 THR 112 H -0.04 -0.06 -0.92 -0.55 8.28 6.72 1x1fA4 THR 112 HA -0.01 0.17 0.65 -0.75 4.39 4.46 1x1fA4 THR 112 HB -0.02 -0.02 -0.11 -0.04 4.32 4.13 1x1fA4 THR 112 HG23 0.01 0.04 -0.26 -0.04 1.22 0.97 1x1fA4 GLU 113 H -0.05 0.56 0.09 -0.55 8.60 8.66 1x1fA4 GLU 113 HA -0.03 0.15 0.62 -0.75 4.29 4.27 1x1fA4 GLU 113 HB2 -0.06 0.10 0.09 -0.04 2.09 2.18 1x1fA4 GLU 113 HB3 -0.04 -0.07 0.06 -0.04 1.99 1.89 1x1fA4 GLU 113 HG2 -0.04 -0.05 -0.08 -0.04 2.34 2.13 1x1fA4 GLU 113 HG3 -0.05 0.02 0.15 -0.04 2.34 2.41 1x1fA4 LEU 114 H -0.05 0.11 -0.14 -0.55 8.37 7.75 1x1fA4 LEU 114 HA -0.05 0.10 0.31 -0.75 4.35 3.96 1x1fA4 LEU 114 HB2 -0.03 0.17 -0.46 -0.04 1.64 1.28 1x1fA4 LEU 114 HB3 -0.03 -0.05 0.22 -0.04 1.64 1.74 1x1fA4 LEU 114 HG -0.01 -0.05 -0.09 -0.04 1.64 1.44 1x1fA4 LEU 114 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1x1fA4 LEU 114 HD23 -0.02 0.01 -0.23 -0.04 0.89 0.61 1x1fA4 SER 115 H -0.08 0.15 -0.05 -0.55 8.46 7.93 1x1fA4 SER 115 HA -0.09 0.13 0.55 -0.75 4.49 4.33 1x1fA4 SER 115 HB2 -0.06 0.14 -0.39 -0.04 3.95 3.60 1x1fA4 SER 115 HB3 -0.08 -0.05 -0.06 -0.04 3.93 3.70 1x1fA4 VAL 116 H -0.14 0.20 0.08 -0.55 8.24 7.83 1x1fA4 VAL 116 HA -0.22 0.27 0.87 -0.75 4.13 4.30 1x1fA4 VAL 116 HB -0.40 -0.05 -0.01 -0.04 2.12 1.61 1x1fA4 VAL 116 HG13 -0.39 -0.00 -0.23 -0.04 0.97 0.30 1x1fA4 VAL 116 HG23 -0.53 0.04 -0.31 -0.04 0.95 0.10 1x1fA4 PRO 117 HA -0.08 0.06 0.53 -0.51 4.44 4.44 1x1fA4 PRO 117 HB2 -0.07 -0.03 -0.15 -0.04 2.28 1.99 1x1fA4 PRO 117 HB3 -0.07 0.07 0.01 -0.04 2.02 1.98 1x1fA4 PRO 117 HG2 -0.12 -0.04 0.04 -0.04 2.03 1.87 1x1fA4 PRO 117 HG3 -0.10 0.11 0.04 -0.04 2.03 2.03 1x1fA4 PRO 117 HD2 -0.20 0.06 0.13 -0.04 3.68 3.63 1x1fA4 PRO 117 HD3 -0.16 0.28 0.04 -0.04 3.65 3.76 1x1fA4 GLN 118 H -0.05 0.16 0.18 -0.55 8.47 8.21 1x1fA4 GLN 118 HA -0.05 0.20 0.70 -0.75 4.36 4.46 1x1fA4 GLN 118 HB2 -0.03 0.01 0.11 -0.04 2.15 2.21 1x1fA4 GLN 118 HB3 -0.02 0.00 0.01 -0.04 2.02 1.98 1x1fA4 GLN 118 HG2 -0.02 0.01 0.00 -0.04 2.40 2.35 1x1fA4 GLN 118 HG3 -0.03 0.06 -0.05 -0.04 2.39 2.33 1x1fA4 GLN 118 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 1x1fA4 GLN 118 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1x1fA4 ASN 119 H -0.04 0.03 -0.13 -0.55 8.53 7.85 1x1fA4 ASN 119 HA -0.01 0.20 0.61 -0.75 4.76 4.80 1x1fA4 ASN 119 HB2 -0.02 -0.02 0.13 -0.04 2.88 2.92 1x1fA4 ASN 119 HB3 -0.01 0.01 0.16 -0.04 2.79 2.91 1x1fA4 ASN 119 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 1x1fA4 ASN 119 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.71 1x1fA4 VAL 120 H -0.02 0.55 -0.42 -0.55 8.24 7.80 1x1fA4 VAL 120 HA -0.01 0.15 0.84 -0.75 4.13 4.35 1x1fA4 VAL 120 HB -0.03 -0.23 -0.05 -0.04 2.12 1.77 1x1fA4 VAL 120 HG13 -0.05 0.06 -0.23 -0.04 0.97 0.71 1x1fA4 VAL 120 HG23 -0.06 0.00 -0.22 -0.04 0.95 0.64 1x1fA4 SER 121 H 0.01 0.11 0.09 -0.55 8.46 8.12 1x1fA4 SER 121 HA 0.01 0.22 0.64 -0.75 4.49 4.61 1x1fA4 SER 121 HB2 0.02 -0.02 0.06 -0.04 3.95 3.96 1x1fA4 SER 121 HB3 0.02 -0.06 -0.05 -0.04 3.93 3.80 1x1fA4 LEU 122 H -0.01 -0.06 -0.26 -0.55 8.37 7.50 1x1fA4 LEU 122 HA 0.01 0.01 0.27 -0.75 4.35 3.88 1x1fA4 LEU 122 HB2 -0.04 0.03 -0.04 -0.04 1.64 1.56 1x1fA4 LEU 122 HB3 -0.04 0.02 0.01 -0.04 1.64 1.59 1x1fA4 LEU 122 HG -0.01 -0.10 0.02 -0.04 1.64 1.50 1x1fA4 LEU 122 HD13 0.02 0.00 -0.06 -0.04 0.93 0.85 1x1fA4 LEU 122 HD23 -0.08 0.03 -0.16 -0.04 0.89 0.64 1x1fA4 LEU 123 H -0.00 -0.05 0.16 -0.55 8.37 7.92 1x1fA4 LEU 123 HA -0.00 0.41 0.89 -0.75 4.35 4.90 1x1fA4 LEU 123 HB2 0.00 -0.27 0.15 -0.04 1.64 1.49 1x1fA4 LEU 123 HB3 0.01 0.14 0.18 -0.04 1.64 1.93 1x1fA4 LEU 123 HG 0.01 -0.14 0.08 -0.04 1.64 1.55 1x1fA4 LEU 123 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1x1fA4 LEU 123 HD23 0.01 0.08 -0.14 -0.04 0.89 0.81 1x1fA4 PRO 124 HA -0.01 0.16 0.52 -0.51 4.44 4.60 1x1fA4 PRO 124 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 1x1fA4 PRO 124 HB3 -0.01 0.10 0.10 -0.04 2.02 2.17 1x1fA4 PRO 124 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 1x1fA4 PRO 124 HG3 -0.00 0.11 0.09 -0.04 2.03 2.18 1x1fA4 PRO 124 HD2 0.00 0.05 0.24 -0.04 3.68 3.93 1x1fA4 PRO 124 HD3 -0.00 0.24 0.24 -0.04 3.65 4.09 1x1fA4 GLY 125 H -0.00 0.07 -0.19 -0.55 8.43 7.76 1x1fA4 GLY 125 HA2 -0.00 0.21 0.60 -0.51 4.01 4.31 1x1fA4 GLY 125 HA3 0.01 0.08 0.26 -0.51 4.01 3.84 1x1fA4 GLN 126 H -0.01 -0.01 -0.22 -0.55 8.47 7.68 1x1fA4 GLN 126 HA -0.01 0.22 0.66 -0.75 4.36 4.47 1x1fA4 GLN 126 HB2 -0.03 -0.09 0.12 -0.04 2.15 2.11 1x1fA4 GLN 126 HB3 -0.04 0.07 0.02 -0.04 2.02 2.03 1x1fA4 GLN 126 HG2 0.02 -0.06 -0.08 -0.04 2.40 2.24 1x1fA4 GLN 126 HG3 0.02 -0.03 0.04 -0.04 2.39 2.38 1x1fA4 GLN 126 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 1x1fA4 GLN 126 HE22 0.09 0.02 -0.04 -0.04 7.69 7.72 1x1fA4 VAL 127 H -0.04 0.50 -0.04 -0.55 8.24 8.10 1x1fA4 VAL 127 HA -0.15 0.06 0.31 -0.75 4.13 3.60 1x1fA4 VAL 127 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 1x1fA4 VAL 127 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1x1fA4 VAL 127 HG23 -0.05 -0.02 -0.12 -0.04 0.95 0.72 1x1fA4 ILE 128 H -0.03 0.19 -0.61 -0.55 8.25 7.25 1x1fA4 ILE 128 HA 0.02 0.04 0.30 -0.75 4.18 3.79 1x1fA4 ILE 128 HB -0.02 0.17 -0.01 -0.04 1.89 1.99 1x1fA4 ILE 128 HG12 -0.03 -0.04 0.05 -0.04 1.49 1.43 1x1fA4 ILE 128 HG13 -0.01 0.12 0.11 -0.04 1.21 1.39 1x1fA4 ILE 128 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.79 1x1fA4 ILE 128 HD13 -0.01 0.02 0.11 -0.04 0.88 0.96 1x1fA4 LYS 129 H -0.10 0.32 -0.38 -0.55 8.42 7.71 1x1fA4 LYS 129 HA -0.08 0.01 0.39 -0.75 4.32 3.88 1x1fA4 LYS 129 HB2 -0.39 0.13 0.12 -0.04 1.87 1.69 1x1fA4 LYS 129 HB3 -0.08 0.02 0.05 -0.04 1.79 1.75 1x1fA4 LYS 129 HG2 0.00 0.01 0.13 -0.04 1.46 1.55 1x1fA4 LYS 129 HG3 0.13 -0.04 0.10 -0.04 1.46 1.61 1x1fA4 LYS 129 HD2 0.07 -0.05 0.05 -0.04 1.69 1.73 1x1fA4 LYS 129 HD3 0.08 -0.01 0.03 -0.04 1.68 1.74 1x1fA4 LYS 129 HE2 0.40 0.07 0.09 -0.04 2.99 3.51 1x1fA4 LYS 129 HE3 0.19 0.04 0.07 -0.04 2.99 3.25 1x1fA4 LEU 130 H -0.38 0.29 -0.21 -0.55 8.37 7.52 1x1fA4 LEU 130 HA -0.58 0.02 0.36 -0.75 4.35 3.39 1x1fA4 LEU 130 HB2 -0.30 0.12 0.10 -0.04 1.64 1.51 1x1fA4 LEU 130 HB3 -0.35 0.02 0.03 -0.04 1.64 1.30 1x1fA4 LEU 130 HG -0.42 -0.01 0.01 -0.04 1.64 1.18 1x1fA4 LEU 130 HD13 -0.22 -0.00 -0.03 -0.04 0.93 0.64 1x1fA4 LEU 130 HD23 -0.86 -0.02 -0.21 -0.04 0.89 -0.24 1x1fA4 HIS 131 H -0.09 0.41 -0.28 -0.55 8.41 7.89 1x1fA4 HIS 131 HA -0.13 0.07 0.50 -0.75 4.63 4.32 1x1fA4 HIS 131 HB2 -0.10 0.01 0.14 -0.04 3.26 3.27 1x1fA4 HIS 131 HB3 -0.08 -0.02 -0.02 -0.04 3.20 3.04 1x1fA4 HIS 131 HD2 -0.08 -0.05 -0.17 -0.04 6.97 6.63 1x1fA4 HIS 131 HE1 -0.05 0.01 -0.04 -0.04 7.75 7.63 1x1fA4 GLU 132 H -0.02 1.01 0.20 -0.55 8.60 9.24 1x1fA4 GLU 132 HA -0.01 0.00 0.38 -0.75 4.29 3.91 1x1fA4 GLU 132 HB2 -0.02 0.01 0.11 -0.04 2.09 2.14 1x1fA4 GLU 132 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 1x1fA4 GLU 132 HG2 -0.00 -0.02 0.01 -0.04 2.34 2.28 1x1fA4 GLU 132 HG3 -0.01 0.05 0.00 -0.04 2.34 2.35 1x1fA4 VAL 133 H -0.19 0.99 0.02 -0.55 8.24 8.50 1x1fA4 VAL 133 HA -0.38 -0.02 0.36 -0.75 4.13 3.33 1x1fA4 VAL 133 HB -0.46 0.10 0.12 -0.04 2.12 1.84 1x1fA4 VAL 133 HG13 -1.00 -0.03 -0.06 -0.04 0.97 -0.16 1x1fA4 VAL 133 HG23 -0.12 -0.10 0.03 -0.04 0.95 0.71 1x1fA4 LEU 134 H -0.21 0.34 -0.57 -0.55 8.37 7.38 1x1fA4 LEU 134 HA -0.16 0.05 0.38 -0.75 4.35 3.87 1x1fA4 LEU 134 HB2 -0.18 0.14 0.09 -0.04 1.64 1.65 1x1fA4 LEU 134 HB3 -0.12 0.15 0.24 -0.04 1.64 1.87 1x1fA4 LEU 134 HG -0.05 -0.06 -0.16 -0.04 1.64 1.34 1x1fA4 LEU 134 HD13 -0.07 0.02 -0.19 -0.04 0.93 0.65 1x1fA4 LEU 134 HD23 -0.11 0.01 -0.17 -0.04 0.89 0.58 1x1fA4 GLU 135 H -0.04 0.59 0.08 -0.55 8.60 8.69 1x1fA4 GLU 135 HA -0.01 -0.01 0.33 -0.75 4.29 3.85 1x1fA4 GLU 135 HB2 0.00 0.06 0.07 -0.04 2.09 2.19 1x1fA4 GLU 135 HB3 0.00 -0.06 0.08 -0.04 1.99 1.98 1x1fA4 GLU 135 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1x1fA4 GLU 135 HG3 0.03 0.22 0.10 -0.04 2.34 2.65 1x1fA4 ARG 136 H -0.04 0.37 -0.93 -0.55 8.46 7.31 1x1fA4 ARG 136 HA 0.07 -0.02 0.49 -0.75 4.34 4.12 1x1fA4 ARG 136 HB2 0.01 0.14 0.24 -0.04 1.90 2.24 1x1fA4 ARG 136 HB3 0.38 -0.07 0.00 -0.04 1.80 2.06 1x1fA4 ARG 136 HG2 0.08 -0.01 -0.04 -0.04 1.67 1.66 1x1fA4 ARG 136 HG3 0.20 -0.05 -0.10 -0.04 1.67 1.67 1x1fA4 ARG 136 HD2 0.19 -0.02 0.01 -0.04 3.22 3.36 1x1fA4 ARG 136 HD3 0.09 -0.03 0.05 -0.04 3.22 3.30 1x1fA4 GLU 137 H -0.01 0.72 0.21 -0.55 8.60 8.97 1x1fA4 GLU 137 HA 0.13 -0.04 0.54 -0.75 4.29 4.16 1x1fA4 GLU 137 HB2 0.09 -0.08 0.11 -0.04 2.09 2.16 1x1fA4 GLU 137 HB3 0.08 0.05 0.18 -0.04 1.99 2.26 1x1fA4 GLU 137 HG2 -0.02 0.19 0.10 -0.04 2.34 2.57 1x1fA4 GLU 137 HG3 -0.00 -0.07 -0.10 -0.04 2.34 2.12 1x1fA4 LYS 138 H 0.00 0.69 -0.20 -0.55 8.42 8.36 1x1fA4 LYS 138 HA 0.00 0.02 0.32 -0.75 4.32 3.92 1x1fA4 LYS 138 HB2 -0.00 0.02 0.06 -0.04 1.87 1.90 1x1fA4 LYS 138 HB3 0.00 -0.03 -0.06 -0.04 1.79 1.65 1x1fA4 LYS 138 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.39 1x1fA4 LYS 138 HG3 -0.02 0.04 -0.08 -0.04 1.46 1.36 1x1fA4 LYS 138 HD2 -0.02 -0.06 -0.26 -0.04 1.69 1.31 1x1fA4 LYS 138 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 1x1fA4 LYS 138 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1x1fA4 LYS 138 HE3 -0.03 0.14 -0.05 -0.04 2.99 3.01 1x1fA4 LYS 139 H 0.03 0.38 -0.40 -0.55 8.42 7.87 1x1fA4 LYS 139 HA 0.02 -0.01 0.36 -0.75 4.32 3.93 1x1fA4 LYS 139 HB2 0.04 0.32 0.23 -0.04 1.87 2.42 1x1fA4 LYS 139 HB3 0.03 -0.07 0.05 -0.04 1.79 1.76 1x1fA4 LYS 139 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1x1fA4 LYS 139 HG3 0.01 -0.06 0.07 -0.04 1.46 1.44 1x1fA4 LYS 139 HD2 0.02 0.16 0.15 -0.04 1.69 1.97 1x1fA4 LYS 139 HD3 0.02 -0.02 0.09 -0.04 1.68 1.74 1x1fA4 LYS 139 HE2 0.01 -0.06 0.02 -0.04 2.99 2.92 1x1fA4 LYS 139 HE3 0.01 -0.05 0.02 -0.04 2.99 2.92 1x1fA4 ARG 140 H 0.04 0.24 -0.06 -0.55 8.46 8.13 1x1fA4 ARG 140 HA 0.02 -0.05 0.33 -0.75 4.34 3.89 1x1fA4 ARG 140 HB2 0.05 0.15 0.19 -0.04 1.90 2.24 1x1fA4 ARG 140 HB3 0.03 -0.02 -0.03 -0.04 1.80 1.75 1x1fA4 ARG 140 HG2 0.03 -0.03 0.05 -0.04 1.67 1.68 1x1fA4 ARG 140 HG3 0.04 -0.01 0.10 -0.04 1.67 1.75 1x1fA4 ARG 140 HD2 0.04 -0.02 0.06 -0.04 3.22 3.26 1x1fA4 ARG 140 HD3 0.07 0.04 0.08 -0.04 3.22 3.37 1x1fA4 ARG 141 H 0.02 0.54 -0.20 -0.55 8.46 8.28 1x1fA4 ARG 141 HA 0.01 -0.09 0.29 -0.75 4.34 3.80 1x1fA4 ARG 141 HB2 0.01 0.24 0.14 -0.04 1.90 2.25 1x1fA4 ARG 141 HB3 0.00 -0.00 0.00 -0.04 1.80 1.77 1x1fA4 ARG 141 HG2 0.02 0.05 0.05 -0.04 1.67 1.75 1x1fA4 ARG 141 HG3 0.01 -0.08 -0.11 -0.04 1.67 1.44 1x1fA4 ARG 141 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.11 1x1fA4 ARG 141 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1x1fA4 ILE 142 H 0.01 0.51 -0.29 -0.55 8.25 7.93 1x1fA4 ILE 142 HA 0.01 -0.05 0.28 -0.75 4.18 3.67 1x1fA4 ILE 142 HB 0.01 0.04 0.25 -0.04 1.89 2.15 1x1fA4 ILE 142 HG12 0.00 -0.08 0.05 -0.04 1.49 1.42 1x1fA4 ILE 142 HG13 0.01 0.33 0.22 -0.04 1.21 1.73 1x1fA4 ILE 142 HG23 0.00 -0.04 -0.06 -0.04 0.93 0.79 1x1fA4 ILE 142 HD13 0.01 -0.06 0.01 -0.04 0.88 0.79 1x1fA4 GLU 143 H 0.01 0.14 0.05 -0.55 8.60 8.25 1x1fA4 GLU 143 HA 0.01 -0.07 0.32 -0.75 4.29 3.79 1x1fA4 GLU 143 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 1x1fA4 GLU 143 HB3 0.01 -0.03 -0.01 -0.04 1.99 1.92 1x1fA4 GLU 143 HG2 0.01 -0.02 0.06 -0.04 2.34 2.35 1x1fA4 GLU 143 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 1x1fA4 SER 144 H 0.01 0.39 -0.16 -0.55 8.46 8.15 1x1fA4 SER 144 HA 0.01 -0.15 0.34 -0.75 4.49 3.94 1x1fA4 SER 144 HB2 0.01 0.20 0.12 -0.04 3.95 4.23 1x1fA4 SER 144 HB3 0.01 -0.08 -0.01 -0.04 3.93 3.80 1x1fA4 GLY 145 H 0.01 1.10 0.13 -0.55 8.43 9.12 1x1fA4 GLY 145 HA2 0.00 -0.02 0.37 -0.51 4.01 3.85 1x1fA4 GLY 145 HA3 0.00 -0.04 0.59 -0.51 4.01 4.05 1x1fA4 PRO 146 HA 0.00 0.10 0.53 -0.51 4.44 4.56 1x1fA4 PRO 146 HB2 -0.00 0.05 -0.01 -0.04 2.28 2.28 1x1fA4 PRO 146 HB3 -0.00 -0.00 0.10 -0.04 2.02 2.08 1x1fA4 PRO 146 HG2 -0.00 -0.01 0.03 -0.04 2.03 2.01 1x1fA4 PRO 146 HG3 0.00 0.00 0.07 -0.04 2.03 2.07 1x1fA4 PRO 146 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1x1fA4 PRO 146 HD3 0.00 0.15 0.23 -0.04 3.65 3.98 1x1fA4 SER 147 H -0.00 0.15 0.17 -0.55 8.46 8.23 1x1fA4 SER 147 HA -0.00 0.21 0.96 -0.75 4.49 4.91 1x1fA4 SER 147 HB2 -0.00 0.03 0.02 -0.04 3.95 3.95 1x1fA4 SER 147 HB3 -0.01 0.01 -0.14 -0.04 3.93 3.76 1x1fA4 SER 148 H -0.00 0.10 0.12 -0.55 8.46 8.12 1x1fA4 SER 148 HA -0.00 0.20 0.76 -0.75 4.49 4.69 1x1fA4 SER 148 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 1x1fA4 SER 148 HB3 -0.00 -0.04 0.01 -0.04 3.93 3.85 1x1fA4 GLY 149 H -0.01 0.08 0.04 -0.55 8.43 7.99 1x1fA4 GLY 149 HA2 -0.01 0.12 0.15 -0.51 4.01 3.76 1x1fA4 GLY 149 HA3 -0.01 0.22 0.48 -0.51 4.01 4.19