============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 9 0.900 20.929 -3.785 21.445 -99.200 -91.000 HIS 18 0.900 16.495 -1.120 19.375 -99.200 -91.000 HIS 20 0.900 18.160 -4.444 9.423 -99.200 -91.000 TRP 21 1.040 14.036 0.069 14.078 -99.200 -91.000 TRP6 21 1.020 12.882 0.153 16.142 -99.200 -91.000 HIS 28 0.900 17.183 10.634 5.914 -99.200 -91.000 PHE 32 1.000 15.531 12.061 11.789 -99.200 -91.000 HIS 35 0.900 25.362 10.861 22.690 -99.200 -91.000 TYR 38 0.840 24.955 -0.295 27.031 -99.200 -91.000 TYR 41 0.840 28.948 8.807 28.007 -99.200 -91.000 HIS 58 0.900 20.831 17.385 19.258 -99.200 -91.000 TRP 63 1.040 14.959 9.118 26.661 -99.200 -91.000 TRP6 63 1.020 13.492 9.402 28.501 -99.200 -91.000 PHE 65 1.000 13.936 1.780 26.241 -99.200 -91.000 TYR 68 0.840 17.893 -6.146 26.359 -99.200 -91.000 TRP 69 1.040 14.929 -10.041 32.440 -99.200 -91.000 TRP6 69 1.020 13.447 -11.890 32.486 -99.200 -91.000 PHE 70 1.000 7.937 -8.525 30.956 -99.200 -91.000 TRP 79 1.040 21.580 9.661 29.172 -99.200 -91.000 TRP6 79 1.020 19.505 10.761 28.893 -99.200 -91.000 TYR 86 0.840 16.548 20.620 43.167 -99.200 -91.000 TRP 88 1.040 20.044 20.672 32.515 -99.200 -91.000 TRP6 88 1.020 19.204 18.819 31.308 -99.200 -91.000 TYR 90 0.840 14.576 16.489 39.793 -99.200 -91.000 TYR 115 0.840 4.342 -7.245 25.692 -99.200 -91.000 PHE 132 1.000 11.716 3.481 30.785 -99.200 -91.000 TYR 138 0.840 9.073 14.631 39.538 -99.200 -91.000 TYR 143 0.840 5.503 9.224 27.192 -99.200 -91.000 PHE 147 1.000 8.496 2.833 15.098 -99.200 -91.000 PHE 149 1.000 9.478 -4.923 14.221 -99.200 -91.000 HIS 150 0.900 4.773 -5.792 19.902 -99.200 -91.000 TYR 166 0.840 13.275 5.035 14.993 -99.200 -91.000 TRP 169 1.040 6.773 7.444 16.393 -99.200 -91.000 TRP6 169 1.020 8.625 7.907 17.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f2vA1 PRO 2 HA -0.06 -0.10 0.18 -0.51 4.44 3.94 3f2vA1 PRO 2 HB2 -0.08 -0.02 0.10 -0.04 2.28 2.23 3f2vA1 PRO 2 HB3 -0.07 0.04 0.05 -0.04 2.02 2.00 3f2vA1 PRO 2 HG2 0.01 -0.06 -0.41 -0.04 2.03 1.53 3f2vA1 PRO 2 HG3 -0.00 0.16 -0.31 -0.04 2.03 1.84 3f2vA1 PRO 2 HD2 -0.01 -0.03 -0.00 -0.04 3.68 3.59 3f2vA1 PRO 2 HD3 -0.02 -0.04 -0.00 -0.04 3.65 3.54 3f2vA1 LYS 3 H -0.10 0.10 0.08 -0.55 8.42 7.95 3f2vA1 LYS 3 HA -0.01 0.20 0.78 -0.75 4.32 4.54 3f2vA1 LYS 3 HB2 0.06 0.10 -0.26 -0.04 1.87 1.73 3f2vA1 LYS 3 HB3 -0.07 0.05 -0.08 -0.04 1.79 1.65 3f2vA1 LYS 3 HG2 -0.11 -0.07 0.02 -0.04 1.46 1.26 3f2vA1 LYS 3 HG3 0.04 -0.02 -0.23 -0.04 1.46 1.21 3f2vA1 LYS 3 HD2 0.03 0.03 -0.46 -0.04 1.69 1.25 3f2vA1 LYS 3 HD3 -0.05 0.11 -0.31 -0.04 1.68 1.38 3f2vA1 LYS 3 HE2 -0.08 -0.04 -0.05 -0.04 2.99 2.79 3f2vA1 LYS 3 HE3 0.01 -0.05 -0.12 -0.04 2.99 2.79 3f2vA1 THR 4 H 0.15 0.53 0.31 -0.55 8.28 8.72 3f2vA1 THR 4 HA 0.14 0.23 0.77 -0.75 4.39 4.77 3f2vA1 THR 4 HB 0.34 -0.05 0.12 -0.04 4.32 4.69 3f2vA1 THR 4 HG23 0.04 -0.01 -0.35 -0.04 1.22 0.85 3f2vA1 LEU 5 H 0.10 0.72 0.28 -0.55 8.37 8.91 3f2vA1 LEU 5 HA -0.11 0.07 0.82 -0.75 4.35 4.37 3f2vA1 LEU 5 HB2 -0.63 0.09 -0.01 -0.04 1.64 1.05 3f2vA1 LEU 5 HB3 0.01 0.09 0.17 -0.04 1.64 1.87 3f2vA1 LEU 5 HG 0.03 -0.11 -0.35 -0.04 1.64 1.17 3f2vA1 LEU 5 HD13 -0.32 0.01 -0.06 -0.04 0.93 0.52 3f2vA1 LEU 5 HD23 0.07 0.02 -0.22 -0.04 0.89 0.71 3f2vA1 ILE 6 H 0.06 0.72 0.32 -0.55 8.25 8.80 3f2vA1 ILE 6 HA 0.12 0.21 0.97 -0.75 4.18 4.73 3f2vA1 ILE 6 HB 0.12 -0.05 0.12 -0.04 1.89 2.04 3f2vA1 ILE 6 HG12 -0.01 -0.04 -0.17 -0.04 1.49 1.23 3f2vA1 ILE 6 HG13 0.07 0.04 -0.22 -0.04 1.21 1.06 3f2vA1 ILE 6 HG23 0.20 -0.04 -0.28 -0.04 0.93 0.77 3f2vA1 ILE 6 HD13 0.09 -0.06 -0.36 -0.04 0.88 0.50 3f2vA1 ILE 7 H 0.18 0.90 0.35 -0.55 8.25 9.13 3f2vA1 ILE 7 HA 0.03 0.16 0.81 -0.75 4.18 4.43 3f2vA1 ILE 7 HB 0.08 -0.02 0.33 -0.04 1.89 2.24 3f2vA1 ILE 7 HG12 0.14 0.11 -0.02 -0.04 1.49 1.68 3f2vA1 ILE 7 HG13 -0.33 -0.00 -0.02 -0.04 1.21 0.81 3f2vA1 ILE 7 HG23 -0.86 -0.03 -0.06 -0.04 0.93 -0.07 3f2vA1 ILE 7 HD13 0.08 0.01 -0.09 -0.04 0.88 0.83 3f2vA1 LEU 8 H 0.06 0.61 0.21 -0.55 8.37 8.70 3f2vA1 LEU 8 HA 0.14 0.28 0.92 -0.75 4.35 4.95 3f2vA1 LEU 8 HB2 0.17 0.03 -0.07 -0.04 1.64 1.72 3f2vA1 LEU 8 HB3 0.10 -0.03 -0.03 -0.04 1.64 1.64 3f2vA1 LEU 8 HG 0.11 -0.15 -0.22 -0.04 1.64 1.34 3f2vA1 LEU 8 HD13 0.17 0.02 -0.15 -0.04 0.93 0.93 3f2vA1 LEU 8 HD23 0.15 0.00 -0.11 -0.04 0.89 0.89 3f2vA1 ALA 9 H 0.09 0.79 0.32 -0.55 8.40 9.06 3f2vA1 ALA 9 HA 0.16 -0.02 0.96 -0.75 4.34 4.69 3f2vA1 ALA 9 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 3f2vA1 HIS 10 H 0.23 0.21 0.03 -0.55 8.41 8.33 3f2vA1 HIS 10 HA -0.21 0.24 0.77 -0.75 4.63 4.67 3f2vA1 HIS 10 HB2 -0.20 0.08 -0.20 -0.04 3.26 2.90 3f2vA1 HIS 10 HB3 -0.09 -0.06 0.01 -0.04 3.20 3.02 3f2vA1 HIS 10 HD2 -0.49 -0.01 -0.03 -0.04 6.97 6.39 3f2vA1 HIS 10 HE1 -0.02 0.14 -0.16 -0.04 7.75 7.66 3f2vA1 PRO 11 HA -1.61 0.10 0.45 -0.51 4.44 2.87 3f2vA1 PRO 11 HB2 -0.22 0.10 0.03 -0.04 2.28 2.15 3f2vA1 PRO 11 HB3 -0.48 0.01 0.12 -0.04 2.02 1.62 3f2vA1 PRO 11 HG2 -0.05 0.04 0.02 -0.04 2.03 2.00 3f2vA1 PRO 11 HG3 0.14 0.09 0.07 -0.04 2.03 2.28 3f2vA1 PRO 11 HD2 -0.61 0.12 0.21 -0.04 3.68 3.35 3f2vA1 PRO 11 HD3 -0.27 0.13 0.11 -0.04 3.65 3.58 3f2vA1 ASN 12 H 0.47 0.05 -0.50 -0.55 8.53 8.01 3f2vA1 ASN 12 HA -0.02 0.19 0.61 -0.75 4.76 4.77 3f2vA1 ASN 12 HB2 -0.01 0.13 -0.25 -0.04 2.88 2.71 3f2vA1 ASN 12 HB3 0.07 -0.02 0.08 -0.04 2.79 2.89 3f2vA1 ASN 12 HD21 -0.01 0.05 0.00 -0.04 7.03 7.03 3f2vA1 ASN 12 HD22 -0.01 0.04 0.00 -0.04 7.74 7.73 3f2vA1 ILE 13 H -0.07 0.32 -0.05 -0.55 8.25 7.90 3f2vA1 ILE 13 HA -0.73 0.01 0.31 -0.75 4.18 3.02 3f2vA1 ILE 13 HB -0.12 0.03 0.02 -0.04 1.89 1.77 3f2vA1 ILE 13 HG12 -0.11 0.06 -0.08 -0.04 1.49 1.31 3f2vA1 ILE 13 HG13 -0.29 -0.15 -0.11 -0.04 1.21 0.62 3f2vA1 ILE 13 HG23 -0.04 0.04 -0.13 -0.04 0.93 0.76 3f2vA1 ILE 13 HD13 0.02 0.05 -0.18 -0.04 0.88 0.73 3f2vA1 SER 14 H -0.07 0.07 -0.35 -0.55 8.46 7.56 3f2vA1 SER 14 HA -0.05 0.14 0.41 -0.75 4.49 4.24 3f2vA1 SER 14 HB2 -0.02 0.07 0.03 -0.04 3.95 3.98 3f2vA1 SER 14 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91 3f2vA1 GLN 15 H -0.06 0.15 -0.21 -0.55 8.47 7.80 3f2vA1 GLN 15 HA -0.04 0.16 0.53 -0.75 4.36 4.26 3f2vA1 GLN 15 HB2 -0.01 0.04 0.02 -0.04 2.15 2.16 3f2vA1 GLN 15 HB3 -0.02 -0.00 0.12 -0.04 2.02 2.07 3f2vA1 GLN 15 HG2 -0.02 -0.08 -0.01 -0.04 2.40 2.25 3f2vA1 GLN 15 HG3 -0.02 0.01 0.01 -0.04 2.39 2.35 3f2vA1 GLN 15 HE21 -0.01 0.05 -0.10 -0.04 6.97 6.86 3f2vA1 GLN 15 HE22 -0.02 -0.07 -0.12 -0.04 7.69 7.45 3f2vA1 SER 16 H -0.15 0.15 -0.93 -0.55 8.46 6.98 3f2vA1 SER 16 HA -0.09 0.03 0.56 -0.75 4.49 4.23 3f2vA1 SER 16 HB2 -0.70 -0.01 -0.00 -0.04 3.95 3.20 3f2vA1 SER 16 HB3 -0.34 0.47 0.15 -0.04 3.93 4.16 3f2vA1 THR 17 H -0.14 -0.05 0.17 -0.55 8.28 7.71 3f2vA1 THR 17 HA -0.20 0.34 0.92 -0.75 4.39 4.69 3f2vA1 THR 17 HB -0.13 0.13 -0.04 -0.04 4.32 4.24 3f2vA1 THR 17 HG23 -0.13 -0.02 0.08 -0.04 1.22 1.11 3f2vA1 VAL 18 H -0.25 0.05 0.15 -0.55 8.24 7.63 3f2vA1 VAL 18 HA -0.53 0.20 0.46 -0.75 4.13 3.51 3f2vA1 VAL 18 HB -0.51 -0.08 0.12 -0.04 2.12 1.61 3f2vA1 VAL 18 HG13 -1.62 0.03 -0.21 -0.04 0.97 -0.86 3f2vA1 VAL 18 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 3f2vA1 HIS 19 H -0.29 0.08 -0.02 -0.55 8.41 7.63 3f2vA1 HIS 19 HA -0.35 0.14 0.31 -0.75 4.63 3.98 3f2vA1 HIS 19 HB2 -0.18 -0.05 0.01 -0.04 3.26 3.00 3f2vA1 HIS 19 HB3 -0.05 0.06 -0.10 -0.04 3.20 3.06 3f2vA1 HIS 19 HD2 -0.20 -0.08 -0.01 -0.04 6.97 6.64 3f2vA1 HIS 19 HE1 -0.08 0.20 -0.18 -0.04 7.75 7.65 3f2vA1 LYS 20 H -0.12 0.00 -0.63 -0.55 8.42 7.12 3f2vA1 LYS 20 HA 0.02 0.06 0.34 -0.75 4.32 3.99 3f2vA1 LYS 20 HB2 -0.07 0.13 -0.07 -0.04 1.87 1.82 3f2vA1 LYS 20 HB3 0.02 0.08 -0.17 -0.04 1.79 1.68 3f2vA1 LYS 20 HG2 0.08 -0.04 -0.18 -0.04 1.46 1.28 3f2vA1 LYS 20 HG3 0.01 -0.08 -0.02 -0.04 1.46 1.33 3f2vA1 LYS 20 HD2 0.02 -0.08 -0.00 -0.04 1.69 1.59 3f2vA1 LYS 20 HD3 -0.02 0.16 0.09 -0.04 1.68 1.87 3f2vA1 LYS 20 HE2 0.03 0.12 0.09 -0.04 2.99 3.18 3f2vA1 LYS 20 HE3 0.12 -0.10 -0.03 -0.04 2.99 2.94 3f2vA1 HIS 21 H 0.04 0.33 -0.35 -0.55 8.41 7.89 3f2vA1 HIS 21 HA 0.04 0.06 0.41 -0.75 4.63 4.39 3f2vA1 HIS 21 HB2 -0.05 0.10 0.16 -0.04 3.26 3.43 3f2vA1 HIS 21 HB3 0.08 -0.03 -0.05 -0.04 3.20 3.16 3f2vA1 HIS 21 HD2 -0.03 -0.09 -0.10 -0.04 6.97 6.71 3f2vA1 HIS 21 HE1 -0.00 -0.02 -0.01 -0.04 7.75 7.68 3f2vA1 TRP 22 H 0.17 0.49 -0.18 -0.55 7.97 7.90 3f2vA1 TRP 22 HA 0.08 0.05 0.36 -0.75 4.62 4.36 3f2vA1 TRP 22 HB2 -0.09 -0.02 0.07 -0.04 3.23 3.15 3f2vA1 TRP 22 HB3 0.00 0.01 -0.10 -0.04 3.23 3.10 3f2vA1 TRP 22 HD1 -0.08 -0.05 -0.14 -0.04 7.22 6.91 3f2vA1 TRP 22 HE1 -0.36 -0.04 -0.23 -0.04 10.20 9.52 3f2vA1 TRP 22 HE3 -0.59 0.01 -0.19 -0.04 7.59 6.79 3f2vA1 TRP 22 HZ2 -0.25 -0.02 -0.19 -0.04 7.44 6.94 3f2vA1 TRP 22 HZ3 -0.41 0.06 -0.51 -0.04 7.13 6.22 3f2vA1 TRP 22 HH2 -0.24 0.19 -0.35 -0.04 7.19 6.75 3f2vA1 SER 23 H 0.25 0.63 -0.20 -0.55 8.46 8.59 3f2vA1 SER 23 HA 0.20 -0.00 0.33 -0.75 4.49 4.25 3f2vA1 SER 23 HB2 0.16 -0.01 0.06 -0.04 3.95 4.11 3f2vA1 SER 23 HB3 0.11 0.09 0.11 -0.04 3.93 4.20 3f2vA1 ASP 24 H 0.12 0.53 -0.22 -0.55 8.40 8.28 3f2vA1 ASP 24 HA 0.05 0.00 0.35 -0.75 4.63 4.28 3f2vA1 ASP 24 HB2 0.03 0.09 0.13 -0.04 2.71 2.92 3f2vA1 ASP 24 HB3 0.00 -0.03 -0.05 -0.04 2.70 2.58 3f2vA1 ALA 25 H 0.11 0.51 -0.22 -0.55 8.40 8.26 3f2vA1 ALA 25 HA 0.04 0.01 0.37 -0.75 4.34 4.01 3f2vA1 ALA 25 HB3 0.07 0.02 0.06 -0.04 1.41 1.52 3f2vA1 VAL 26 H 0.09 0.48 -0.19 -0.55 8.24 8.06 3f2vA1 VAL 26 HA 0.11 0.06 0.41 -0.75 4.13 3.96 3f2vA1 VAL 26 HB 0.07 0.05 0.04 -0.04 2.12 2.25 3f2vA1 VAL 26 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 3f2vA1 VAL 26 HG23 -0.27 0.05 -0.06 -0.04 0.95 0.63 3f2vA1 ARG 27 H 0.08 0.54 -0.18 -0.55 8.46 8.35 3f2vA1 ARG 27 HA 0.09 0.02 0.36 -0.75 4.34 4.06 3f2vA1 ARG 27 HB2 0.04 0.13 0.09 -0.04 1.90 2.12 3f2vA1 ARG 27 HB3 0.04 -0.06 0.13 -0.04 1.80 1.87 3f2vA1 ARG 27 HG2 0.08 -0.06 0.04 -0.04 1.67 1.69 3f2vA1 ARG 27 HG3 0.08 0.14 0.04 -0.04 1.67 1.90 3f2vA1 ARG 27 HD2 0.05 -0.00 -0.09 -0.04 3.22 3.14 3f2vA1 ARG 27 HD3 0.04 -0.01 0.00 -0.04 3.22 3.21 3f2vA1 GLN 28 H 0.02 0.32 -0.93 -0.55 8.47 7.33 3f2vA1 GLN 28 HA -0.13 0.06 0.61 -0.75 4.36 4.15 3f2vA1 GLN 28 HB2 -0.33 0.21 0.07 -0.04 2.15 2.06 3f2vA1 GLN 28 HB3 -0.37 -0.10 0.12 -0.04 2.02 1.63 3f2vA1 GLN 28 HG2 -0.07 -0.07 -0.02 -0.04 2.40 2.19 3f2vA1 GLN 28 HG3 -0.03 0.26 0.09 -0.04 2.39 2.67 3f2vA1 GLN 28 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.82 3f2vA1 GLN 28 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.57 3f2vA1 HIS 29 H 0.10 0.55 -0.31 -0.55 8.41 8.21 3f2vA1 HIS 29 HA -0.03 0.12 0.81 -0.75 4.63 4.78 3f2vA1 HIS 29 HB2 0.09 0.06 0.22 -0.04 3.26 3.60 3f2vA1 HIS 29 HB3 -0.16 -0.05 0.14 -0.04 3.20 3.08 3f2vA1 HIS 29 HD2 0.15 0.12 -0.00 -0.04 6.97 7.19 3f2vA1 HIS 29 HE1 0.01 -0.03 -0.03 -0.04 7.75 7.64 3f2vA1 THR 30 H 0.01 0.24 -0.08 -0.55 8.28 7.90 3f2vA1 THR 30 HA 0.08 0.32 0.55 -0.75 4.39 4.58 3f2vA1 THR 30 HB 0.04 0.06 0.13 -0.04 4.32 4.50 3f2vA1 THR 30 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.08 3f2vA1 ASP 31 H -0.03 0.03 -0.35 -0.55 8.40 7.50 3f2vA1 ASP 31 HA -0.04 0.17 0.59 -0.75 4.63 4.59 3f2vA1 ASP 31 HB2 -0.06 0.03 0.11 -0.04 2.71 2.76 3f2vA1 ASP 31 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.64 3f2vA1 ARG 32 H -0.23 0.25 -0.33 -0.55 8.46 7.60 3f2vA1 ARG 32 HA -0.31 0.20 0.91 -0.75 4.34 4.39 3f2vA1 ARG 32 HB2 -1.24 0.08 0.08 -0.04 1.90 0.79 3f2vA1 ARG 32 HB3 -1.14 -0.01 0.04 -0.04 1.80 0.65 3f2vA1 ARG 32 HG2 -0.31 0.04 -0.04 -0.04 1.67 1.32 3f2vA1 ARG 32 HG3 -0.25 -0.10 -0.45 -0.04 1.67 0.83 3f2vA1 ARG 32 HD2 -0.17 -0.02 -0.04 -0.04 3.22 2.94 3f2vA1 ARG 32 HD3 -0.22 -0.04 -0.01 -0.04 3.22 2.91 3f2vA1 PHE 33 H -0.16 0.33 0.22 -0.55 8.34 8.18 3f2vA1 PHE 33 HA 0.05 0.29 0.94 -0.75 4.62 5.16 3f2vA1 PHE 33 HB2 0.02 -0.02 -0.10 -0.04 3.15 3.00 3f2vA1 PHE 33 HB3 0.00 -0.02 0.00 -0.04 3.06 3.00 3f2vA1 PHE 33 HD2 -0.01 0.11 -0.01 -0.04 7.28 7.33 3f2vA1 PHE 33 HE2 -0.15 0.02 -0.10 -0.04 7.38 7.12 3f2vA1 PHE 33 HZ -0.20 0.00 -0.06 -0.04 7.32 7.02 3f2vA1 THR 34 H 0.21 0.55 0.24 -0.55 8.28 8.73 3f2vA1 THR 34 HA 0.16 0.17 0.92 -0.75 4.39 4.88 3f2vA1 THR 34 HB 0.01 -0.03 0.12 -0.04 4.32 4.37 3f2vA1 THR 34 HG23 0.11 -0.01 -0.19 -0.04 1.22 1.08 3f2vA1 VAL 35 H 0.13 0.20 0.04 -0.55 8.24 8.05 3f2vA1 VAL 35 HA 0.13 0.11 0.69 -0.75 4.13 4.30 3f2vA1 VAL 35 HB 0.10 0.01 0.14 -0.04 2.12 2.33 3f2vA1 VAL 35 HG13 0.11 -0.03 -0.15 -0.04 0.97 0.86 3f2vA1 VAL 35 HG23 0.12 0.04 -0.10 -0.04 0.95 0.97 3f2vA1 HIS 36 H 0.17 0.86 0.36 -0.55 8.41 9.25 3f2vA1 HIS 36 HA 0.03 0.12 0.83 -0.75 4.63 4.87 3f2vA1 HIS 36 HB2 0.03 0.08 -0.07 -0.04 3.26 3.26 3f2vA1 HIS 36 HB3 0.02 -0.02 0.22 -0.04 3.20 3.38 3f2vA1 HIS 36 HD2 0.14 -0.03 -0.07 -0.04 6.97 6.96 3f2vA1 HIS 36 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.64 3f2vA1 GLU 37 H -0.05 0.26 0.03 -0.55 8.60 8.29 3f2vA1 GLU 37 HA 0.00 0.29 0.82 -0.75 4.29 4.65 3f2vA1 GLU 37 HB2 -0.02 0.06 0.19 -0.04 2.09 2.28 3f2vA1 GLU 37 HB3 0.03 -0.16 0.07 -0.04 1.99 1.88 3f2vA1 GLU 37 HG2 0.06 -0.00 -0.03 -0.04 2.34 2.32 3f2vA1 GLU 37 HG3 0.05 0.06 -0.10 -0.04 2.34 2.31 3f2vA1 LEU 38 H -0.06 0.56 0.28 -0.55 8.37 8.60 3f2vA1 LEU 38 HA -0.09 0.06 0.26 -0.75 4.35 3.83 3f2vA1 LEU 38 HB2 -0.07 0.07 0.11 -0.04 1.64 1.70 3f2vA1 LEU 38 HB3 -0.14 -0.02 -0.12 -0.04 1.64 1.31 3f2vA1 LEU 38 HG 0.15 -0.00 -0.06 -0.04 1.64 1.68 3f2vA1 LEU 38 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.82 3f2vA1 LEU 38 HD23 -0.40 0.00 -0.16 -0.04 0.89 0.29 3f2vA1 TYR 39 H 0.21 0.09 -0.11 -0.55 8.29 7.93 3f2vA1 TYR 39 HA 0.05 0.16 0.31 -0.75 4.56 4.33 3f2vA1 TYR 39 HB2 0.03 -0.00 0.03 -0.04 3.06 3.07 3f2vA1 TYR 39 HB3 0.03 0.09 -0.02 -0.04 2.98 3.04 3f2vA1 TYR 39 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.09 3f2vA1 TYR 39 HE2 0.00 0.02 -0.09 -0.04 6.85 6.74 3f2vA1 ALA 40 H 0.05 0.12 -0.35 -0.55 8.40 7.68 3f2vA1 ALA 40 HA 0.03 0.10 0.53 -0.75 4.34 4.25 3f2vA1 ALA 40 HB3 -0.01 0.00 0.06 -0.04 1.41 1.43 3f2vA1 VAL 41 H -0.16 0.49 -0.03 -0.55 8.24 8.00 3f2vA1 VAL 41 HA -0.21 0.09 0.49 -0.75 4.13 3.75 3f2vA1 VAL 41 HB -0.62 -0.01 -0.02 -0.04 2.12 1.44 3f2vA1 VAL 41 HG13 -0.73 -0.01 -0.09 -0.04 0.97 0.11 3f2vA1 VAL 41 HG23 -0.33 0.02 -0.03 -0.04 0.95 0.57 3f2vA1 TYR 42 H -0.07 0.57 -0.23 -0.55 8.29 8.01 3f2vA1 TYR 42 HA -0.01 0.19 0.81 -0.75 4.56 4.80 3f2vA1 TYR 42 HB2 -0.08 0.10 0.08 -0.04 3.06 3.13 3f2vA1 TYR 42 HB3 -0.03 -0.24 -0.04 -0.04 2.98 2.63 3f2vA1 TYR 42 HD2 0.01 0.05 -0.11 -0.04 7.15 7.05 3f2vA1 TYR 42 HE2 0.13 0.05 -0.04 -0.04 6.85 6.96 3f2vA1 PRO 43 HA 0.10 0.13 0.50 -0.51 4.44 4.66 3f2vA1 PRO 43 HB2 0.05 -0.03 0.04 -0.04 2.28 2.31 3f2vA1 PRO 43 HB3 0.05 0.10 0.14 -0.04 2.02 2.28 3f2vA1 PRO 43 HG2 0.05 -0.05 -0.01 -0.04 2.03 1.97 3f2vA1 PRO 43 HG3 0.03 0.06 0.02 -0.04 2.03 2.10 3f2vA1 PRO 43 HD2 0.03 0.17 -0.09 -0.04 3.68 3.75 3f2vA1 PRO 43 HD3 -0.00 0.39 -0.42 -0.04 3.65 3.58 3f2vA1 GLN 44 H 0.08 0.04 -0.42 -0.55 8.47 7.63 3f2vA1 GLN 44 HA 0.04 0.24 0.84 -0.75 4.36 4.73 3f2vA1 GLN 44 HB2 0.05 -0.03 0.01 -0.04 2.15 2.14 3f2vA1 GLN 44 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 3f2vA1 GLN 44 HG2 0.03 0.00 -0.02 -0.04 2.40 2.38 3f2vA1 GLN 44 HG3 0.03 0.02 0.02 -0.04 2.39 2.43 3f2vA1 GLN 44 HE21 0.03 0.02 -0.08 -0.04 6.97 6.91 3f2vA1 GLN 44 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 3f2vA1 GLY 45 H 0.06 0.46 -0.28 -0.55 8.43 8.12 3f2vA1 GLY 45 HA2 -0.04 0.03 0.26 -0.51 4.01 3.75 3f2vA1 GLY 45 HA3 -0.02 0.09 0.39 -0.51 4.01 3.97 3f2vA1 LYS 46 H 0.05 0.01 -0.34 -0.55 8.42 7.58 3f2vA1 LYS 46 HA -0.07 0.21 0.73 -0.75 4.32 4.43 3f2vA1 LYS 46 HB2 0.05 -0.07 0.04 -0.04 1.87 1.85 3f2vA1 LYS 46 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 3f2vA1 LYS 46 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 3f2vA1 LYS 46 HG3 -0.02 0.03 -0.03 -0.04 1.46 1.40 3f2vA1 LYS 46 HD2 -0.01 0.02 -0.55 -0.04 1.69 1.11 3f2vA1 LYS 46 HD3 0.02 -0.04 -0.18 -0.04 1.68 1.43 3f2vA1 LYS 46 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.87 3f2vA1 LYS 46 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 3f2vA1 ILE 47 H -0.27 0.30 -0.18 -0.55 8.25 7.55 3f2vA1 ILE 47 HA -1.63 0.01 0.26 -0.75 4.18 2.06 3f2vA1 ILE 47 HB -0.28 0.03 -0.02 -0.04 1.89 1.58 3f2vA1 ILE 47 HG12 -0.48 -0.02 -0.10 -0.04 1.49 0.85 3f2vA1 ILE 47 HG13 -0.30 0.03 -0.13 -0.04 1.21 0.77 3f2vA1 ILE 47 HG23 -0.31 -0.01 -0.29 -0.04 0.93 0.27 3f2vA1 ILE 47 HD13 -0.06 0.02 -0.15 -0.04 0.88 0.65 3f2vA1 ASP 48 H -0.29 0.17 0.07 -0.55 8.40 7.80 3f2vA1 ASP 48 HA -0.04 0.15 0.70 -0.75 4.63 4.69 3f2vA1 ASP 48 HB2 0.18 0.14 0.10 -0.04 2.71 3.09 3f2vA1 ASP 48 HB3 0.25 -0.01 0.21 -0.04 2.70 3.11 3f2vA1 VAL 49 H -0.13 0.34 0.01 -0.55 8.24 7.91 3f2vA1 VAL 49 HA -0.24 0.07 0.26 -0.75 4.13 3.46 3f2vA1 VAL 49 HB -0.16 -0.09 0.12 -0.04 2.12 1.96 3f2vA1 VAL 49 HG13 -0.30 0.02 -0.03 -0.04 0.97 0.62 3f2vA1 VAL 49 HG23 -0.18 0.04 -0.01 -0.04 0.95 0.76 3f2vA1 ALA 50 H -0.10 0.11 -0.08 -0.55 8.40 7.78 3f2vA1 ALA 50 HA -0.18 0.11 0.37 -0.75 4.34 3.89 3f2vA1 ALA 50 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 3f2vA1 ALA 51 H -0.01 0.04 -0.30 -0.55 8.40 7.59 3f2vA1 ALA 51 HA 0.03 0.06 0.37 -0.75 4.34 4.04 3f2vA1 ALA 51 HB3 0.11 0.03 0.07 -0.04 1.41 1.58 3f2vA1 GLU 52 H 0.01 0.50 -0.13 -0.55 8.60 8.43 3f2vA1 GLU 52 HA 0.17 0.01 0.39 -0.75 4.29 4.11 3f2vA1 GLU 52 HB2 -0.18 0.11 0.12 -0.04 2.09 2.10 3f2vA1 GLU 52 HB3 0.09 -0.01 -0.04 -0.04 1.99 1.98 3f2vA1 GLU 52 HG2 0.18 0.14 -0.06 -0.04 2.34 2.56 3f2vA1 GLU 52 HG3 0.14 -0.06 -0.10 -0.04 2.34 2.28 3f2vA1 GLN 53 H -0.29 0.63 -0.01 -0.55 8.47 8.26 3f2vA1 GLN 53 HA -0.42 0.05 0.44 -0.75 4.36 3.68 3f2vA1 GLN 53 HB2 -0.54 0.04 0.16 -0.04 2.15 1.76 3f2vA1 GLN 53 HB3 -1.11 -0.01 0.02 -0.04 2.02 0.88 3f2vA1 GLN 53 HG2 -2.45 0.02 0.04 -0.04 2.40 -0.02 3f2vA1 GLN 53 HG3 -0.84 0.04 0.10 -0.04 2.39 1.65 3f2vA1 GLN 53 HE21 -0.43 -0.10 0.01 -0.04 6.97 6.41 3f2vA1 GLN 53 HE22 -0.69 0.48 0.19 -0.04 7.69 7.63 3f2vA1 LYS 54 H -0.04 0.57 -0.09 -0.55 8.42 8.31 3f2vA1 LYS 54 HA 0.13 0.04 0.41 -0.75 4.32 4.15 3f2vA1 LYS 54 HB2 0.04 0.07 0.12 -0.04 1.87 2.06 3f2vA1 LYS 54 HB3 0.06 -0.03 0.01 -0.04 1.79 1.79 3f2vA1 LYS 54 HG2 0.06 -0.01 0.03 -0.04 1.46 1.49 3f2vA1 LYS 54 HG3 -0.01 0.09 0.08 -0.04 1.46 1.58 3f2vA1 LYS 54 HD2 0.01 -0.06 -0.12 -0.04 1.69 1.49 3f2vA1 LYS 54 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.64 3f2vA1 LYS 54 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.88 3f2vA1 LYS 54 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 3f2vA1 LEU 55 H 0.08 0.40 -0.34 -0.55 8.37 7.96 3f2vA1 LEU 55 HA 0.16 -0.00 0.35 -0.75 4.35 4.10 3f2vA1 LEU 55 HB2 0.01 0.10 0.13 -0.04 1.64 1.84 3f2vA1 LEU 55 HB3 0.07 0.11 0.10 -0.04 1.64 1.87 3f2vA1 LEU 55 HG -0.13 0.02 -0.11 -0.04 1.64 1.38 3f2vA1 LEU 55 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 3f2vA1 LEU 55 HD23 -0.57 -0.03 -0.08 -0.04 0.89 0.18 3f2vA1 ILE 56 H 0.23 0.40 -0.17 -0.55 8.25 8.16 3f2vA1 ILE 56 HA 0.26 0.01 0.38 -0.75 4.18 4.07 3f2vA1 ILE 56 HB 0.55 0.08 0.15 -0.04 1.89 2.63 3f2vA1 ILE 56 HG12 0.47 -0.03 -0.03 -0.04 1.49 1.87 3f2vA1 ILE 56 HG13 0.40 -0.01 0.02 -0.04 1.21 1.57 3f2vA1 ILE 56 HG23 0.38 0.01 -0.17 -0.04 0.93 1.11 3f2vA1 ILE 56 HD13 0.65 -0.04 -0.11 -0.04 0.88 1.34 3f2vA1 GLU 57 H 0.31 0.42 -0.10 -0.55 8.60 8.69 3f2vA1 GLU 57 HA 0.17 0.11 0.45 -0.75 4.29 4.27 3f2vA1 GLU 57 HB2 0.18 0.02 0.11 -0.04 2.09 2.36 3f2vA1 GLU 57 HB3 0.15 -0.06 0.08 -0.04 1.99 2.12 3f2vA1 GLU 57 HG2 0.35 -0.01 0.05 -0.04 2.34 2.70 3f2vA1 GLU 57 HG3 0.51 0.43 0.11 -0.04 2.34 3.34 3f2vA1 THR 58 H 0.19 0.37 -0.33 -0.55 8.28 7.96 3f2vA1 THR 58 HA 0.04 0.04 0.55 -0.75 4.39 4.26 3f2vA1 THR 58 HB -0.04 -0.11 0.12 -0.04 4.32 4.24 3f2vA1 THR 58 HG23 0.06 -0.00 0.02 -0.04 1.22 1.25 3f2vA1 HIS 59 H 0.24 0.37 -0.51 -0.55 8.41 7.97 3f2vA1 HIS 59 HA 0.04 0.00 0.84 -0.75 4.63 4.76 3f2vA1 HIS 59 HB2 0.11 0.07 0.05 -0.04 3.26 3.44 3f2vA1 HIS 59 HB3 0.07 0.01 0.08 -0.04 3.20 3.32 3f2vA1 HIS 59 HD2 0.07 -0.04 -0.66 -0.04 6.97 6.29 3f2vA1 HIS 59 HE1 0.03 -0.11 -0.09 -0.04 7.75 7.54 3f2vA1 ASP 60 H 0.15 0.68 0.10 -0.55 8.40 8.79 3f2vA1 ASP 60 HA 0.05 0.18 0.82 -0.75 4.63 4.93 3f2vA1 ASP 60 HB2 0.02 0.08 -0.04 -0.04 2.71 2.72 3f2vA1 ASP 60 HB3 0.03 -0.13 0.07 -0.04 2.70 2.63 3f2vA1 SER 61 H 0.03 0.08 0.09 -0.55 8.46 8.11 3f2vA1 SER 61 HA -0.01 0.13 0.57 -0.75 4.49 4.42 3f2vA1 SER 61 HB2 -0.02 -0.09 0.04 -0.04 3.95 3.83 3f2vA1 SER 61 HB3 -0.08 0.01 -0.06 -0.04 3.93 3.76 3f2vA1 LEU 62 H -0.04 0.84 0.40 -0.55 8.37 9.03 3f2vA1 LEU 62 HA 0.06 0.19 1.04 -0.75 4.35 4.89 3f2vA1 LEU 62 HB2 0.14 0.13 -0.02 -0.04 1.64 1.85 3f2vA1 LEU 62 HB3 -0.01 0.02 0.16 -0.04 1.64 1.76 3f2vA1 LEU 62 HG -0.04 -0.10 -0.22 -0.04 1.64 1.23 3f2vA1 LEU 62 HD13 0.34 0.02 0.01 -0.04 0.93 1.25 3f2vA1 LEU 62 HD23 0.58 -0.01 -0.08 -0.04 0.89 1.34 3f2vA1 VAL 63 H 0.05 0.66 0.37 -0.55 8.24 8.77 3f2vA1 VAL 63 HA -0.07 0.33 1.07 -0.75 4.13 4.71 3f2vA1 VAL 63 HB 0.13 -0.04 -0.00 -0.04 2.12 2.17 3f2vA1 VAL 63 HG13 0.31 -0.03 -0.33 -0.04 0.97 0.87 3f2vA1 VAL 63 HG23 0.10 0.01 -0.30 -0.04 0.95 0.72 3f2vA1 TRP 64 H 0.12 0.59 0.35 -0.55 7.97 8.49 3f2vA1 TRP 64 HA 0.04 0.23 1.02 -0.75 4.62 5.15 3f2vA1 TRP 64 HB2 0.24 -0.04 0.18 -0.04 3.23 3.57 3f2vA1 TRP 64 HB3 0.15 -0.04 0.04 -0.04 3.23 3.34 3f2vA1 TRP 64 HD1 -0.13 0.10 -0.14 -0.04 7.22 7.01 3f2vA1 TRP 64 HE1 0.22 0.05 -0.13 -0.04 10.20 10.30 3f2vA1 TRP 64 HE3 0.30 -0.07 -0.07 -0.04 7.59 7.71 3f2vA1 TRP 64 HZ2 0.48 0.05 -0.10 -0.04 7.44 7.83 3f2vA1 TRP 64 HZ3 0.43 0.01 -0.00 -0.04 7.13 7.52 3f2vA1 TRP 64 HH2 0.31 0.02 -0.09 -0.04 7.19 7.39 3f2vA1 GLN 65 H 0.29 0.65 0.22 -0.55 8.47 9.09 3f2vA1 GLN 65 HA 0.14 0.33 1.08 -0.75 4.36 5.16 3f2vA1 GLN 65 HB2 0.26 0.01 -0.07 -0.04 2.15 2.31 3f2vA1 GLN 65 HB3 0.26 -0.07 0.05 -0.04 2.02 2.21 3f2vA1 GLN 65 HG2 0.50 -0.08 -0.33 -0.04 2.40 2.45 3f2vA1 GLN 65 HG3 0.37 0.11 -0.04 -0.04 2.39 2.79 3f2vA1 GLN 65 HE21 0.46 0.01 -0.13 -0.04 6.97 7.27 3f2vA1 GLN 65 HE22 0.64 -0.11 -0.12 -0.04 7.69 8.06 3f2vA1 PHE 66 H -0.20 0.54 0.38 -0.55 8.34 8.51 3f2vA1 PHE 66 HA -0.37 0.05 0.64 -0.75 4.62 4.18 3f2vA1 PHE 66 HB2 -0.29 0.11 0.26 -0.04 3.15 3.20 3f2vA1 PHE 66 HB3 -0.14 -0.00 -0.02 -0.04 3.06 2.86 3f2vA1 PHE 66 HD2 -0.13 0.15 -0.40 -0.04 7.28 6.86 3f2vA1 PHE 66 HE2 -0.15 0.04 -0.20 -0.04 7.38 7.03 3f2vA1 PHE 66 HZ -0.88 0.00 -0.11 -0.04 7.32 6.28 3f2vA1 PRO 67 HA -0.16 0.01 0.79 -0.51 4.44 4.57 3f2vA1 PRO 67 HB2 -0.47 0.08 -0.01 -0.04 2.28 1.84 3f2vA1 PRO 67 HB3 -0.31 -0.09 0.11 -0.04 2.02 1.68 3f2vA1 PRO 67 HG2 -1.52 0.05 0.11 -0.04 2.03 0.63 3f2vA1 PRO 67 HG3 -1.24 -0.06 0.11 -0.04 2.03 0.81 3f2vA1 PRO 67 HD2 -0.43 0.36 0.47 -0.04 3.68 4.04 3f2vA1 PRO 67 HD3 -0.82 0.01 0.22 -0.04 3.65 3.02 3f2vA1 ILE 68 H -0.18 0.58 0.39 -0.55 8.25 8.49 3f2vA1 ILE 68 HA 0.04 0.33 0.71 -0.75 4.18 4.50 3f2vA1 ILE 68 HB -0.12 -0.12 0.31 -0.04 1.89 1.93 3f2vA1 ILE 68 HG12 -0.21 0.08 0.03 -0.04 1.49 1.35 3f2vA1 ILE 68 HG13 -0.14 -0.07 -0.07 -0.04 1.21 0.88 3f2vA1 ILE 68 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.73 3f2vA1 ILE 68 HD13 -0.03 0.03 -0.18 -0.04 0.88 0.66 3f2vA1 TYR 69 H 0.08 0.69 0.17 -0.55 8.29 8.67 3f2vA1 TYR 69 HA -0.26 0.07 0.84 -0.75 4.56 4.45 3f2vA1 TYR 69 HB2 0.02 0.09 -0.07 -0.04 3.06 3.06 3f2vA1 TYR 69 HB3 -0.03 0.01 -0.07 -0.04 2.98 2.84 3f2vA1 TYR 69 HD2 -0.14 0.07 -0.15 -0.04 7.15 6.89 3f2vA1 TYR 69 HE2 -0.23 -0.05 -0.03 -0.04 6.85 6.50 3f2vA1 TRP 70 H -0.48 0.14 0.08 -0.55 7.97 7.16 3f2vA1 TRP 70 HA -0.19 0.02 0.31 -0.75 4.62 4.00 3f2vA1 TRP 70 HB2 0.08 0.13 -0.22 -0.04 3.23 3.18 3f2vA1 TRP 70 HB3 0.13 0.05 0.18 -0.04 3.23 3.54 3f2vA1 TRP 70 HD1 -0.00 0.01 -0.10 -0.04 7.22 7.09 3f2vA1 TRP 70 HE1 -0.05 0.00 -0.01 -0.04 10.20 10.10 3f2vA1 TRP 70 HE3 0.18 0.02 0.01 -0.04 7.59 7.76 3f2vA1 TRP 70 HZ2 -0.02 0.00 0.00 -0.04 7.44 7.39 3f2vA1 TRP 70 HZ3 0.15 0.02 -0.00 -0.04 7.13 7.25 3f2vA1 TRP 70 HH2 0.03 0.01 0.00 -0.04 7.19 7.19 3f2vA1 PHE 71 H -0.36 0.01 -0.28 -0.55 8.34 7.16 3f2vA1 PHE 71 HA 0.21 -0.06 0.17 -0.75 4.62 4.20 3f2vA1 PHE 71 HB2 0.23 0.22 -0.09 -0.04 3.15 3.46 3f2vA1 PHE 71 HB3 0.21 0.01 0.13 -0.04 3.06 3.36 3f2vA1 PHE 71 HD2 0.33 0.05 -0.19 -0.04 7.28 7.44 3f2vA1 PHE 71 HE2 0.21 -0.01 -0.06 -0.04 7.38 7.48 3f2vA1 PHE 71 HZ 0.07 0.01 -0.04 -0.04 7.32 7.32 3f2vA1 ASN 72 H 0.24 0.12 -0.49 -0.55 8.53 7.85 3f2vA1 ASN 72 HA 0.41 0.11 0.61 -0.75 4.76 5.14 3f2vA1 ASN 72 HB2 0.29 0.18 -0.31 -0.04 2.88 2.99 3f2vA1 ASN 72 HB3 0.25 0.12 -0.02 -0.04 2.79 3.09 3f2vA1 ASN 72 HD21 0.07 -0.05 0.03 -0.04 7.03 7.03 3f2vA1 ASN 72 HD22 0.15 0.05 -0.00 -0.04 7.74 7.90 3f2vA1 CYS 73 H 0.27 0.11 0.12 -0.55 8.50 8.46 3f2vA1 CYS 73 HA -0.06 0.24 0.83 -0.75 4.58 4.83 3f2vA1 CYS 73 HB2 -0.97 0.01 0.13 -0.04 2.97 2.11 3f2vA1 CYS 73 HB3 -0.93 -0.01 0.00 -0.04 2.97 1.99 3f2vA1 PRO 74 HA 0.14 0.18 0.59 -0.51 4.44 4.83 3f2vA1 PRO 74 HB2 0.09 -0.18 0.01 -0.04 2.28 2.15 3f2vA1 PRO 74 HB3 0.08 0.01 0.10 -0.04 2.02 2.17 3f2vA1 PRO 74 HG2 -0.24 0.25 0.15 -0.04 2.03 2.15 3f2vA1 PRO 74 HG3 -0.52 0.06 0.11 -0.04 2.03 1.64 3f2vA1 PRO 74 HD2 -0.35 0.04 0.26 -0.04 3.68 3.59 3f2vA1 PRO 74 HD3 -0.12 0.38 0.27 -0.04 3.65 4.14 3f2vA1 PRO 75 HA 0.05 0.11 0.41 -0.51 4.44 4.49 3f2vA1 PRO 75 HB2 0.07 0.06 -0.01 -0.04 2.28 2.36 3f2vA1 PRO 75 HB3 0.08 0.10 0.11 -0.04 2.02 2.26 3f2vA1 PRO 75 HG2 0.22 -0.03 0.11 -0.04 2.03 2.28 3f2vA1 PRO 75 HG3 0.13 0.11 0.09 -0.04 2.03 2.31 3f2vA1 PRO 75 HD2 0.20 0.05 0.25 -0.04 3.68 4.13 3f2vA1 PRO 75 HD3 0.16 0.24 0.21 -0.04 3.65 4.21 3f2vA1 LEU 76 H 0.14 0.13 -0.17 -0.55 8.37 7.93 3f2vA1 LEU 76 HA -0.08 0.13 0.38 -0.75 4.35 4.03 3f2vA1 LEU 76 HB2 -0.64 0.06 0.03 -0.04 1.64 1.05 3f2vA1 LEU 76 HB3 -0.53 -0.06 -0.06 -0.04 1.64 0.94 3f2vA1 LEU 76 HG -0.21 -0.02 -0.17 -0.04 1.64 1.19 3f2vA1 LEU 76 HD13 -0.13 0.00 0.02 -0.04 0.93 0.78 3f2vA1 LEU 76 HD23 -0.70 0.02 -0.24 -0.04 0.89 -0.07 3f2vA1 LEU 77 H -0.05 0.25 -0.37 -0.55 8.37 7.65 3f2vA1 LEU 77 HA -0.12 0.07 0.45 -0.75 4.35 4.00 3f2vA1 LEU 77 HB2 -0.27 -0.05 0.06 -0.04 1.64 1.34 3f2vA1 LEU 77 HB3 -0.28 0.16 0.08 -0.04 1.64 1.55 3f2vA1 LEU 77 HG -0.34 0.01 -0.25 -0.04 1.64 1.02 3f2vA1 LEU 77 HD13 -0.62 0.00 -0.00 -0.04 0.93 0.27 3f2vA1 LEU 77 HD23 -0.94 0.00 -0.06 -0.04 0.89 -0.14 3f2vA1 LYS 78 H -0.03 0.33 -0.15 -0.55 8.42 8.02 3f2vA1 LYS 78 HA -0.01 0.05 0.38 -0.75 4.32 3.98 3f2vA1 LYS 78 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 3f2vA1 LYS 78 HB3 0.01 0.12 0.09 -0.04 1.79 1.96 3f2vA1 LYS 78 HG2 -0.01 0.01 -0.03 -0.04 1.46 1.39 3f2vA1 LYS 78 HG3 -0.02 0.00 -0.17 -0.04 1.46 1.24 3f2vA1 LYS 78 HD2 -0.04 -0.04 0.10 -0.04 1.69 1.67 3f2vA1 LYS 78 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 3f2vA1 LYS 78 HE2 -0.10 0.02 -0.02 -0.04 2.99 2.86 3f2vA1 LYS 78 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.89 3f2vA1 GLN 79 H 0.00 0.48 -0.23 -0.55 8.47 8.18 3f2vA1 GLN 79 HA -0.02 0.05 0.40 -0.75 4.36 4.04 3f2vA1 GLN 79 HB2 -0.02 0.02 0.06 -0.04 2.15 2.17 3f2vA1 GLN 79 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 3f2vA1 GLN 79 HG2 -0.06 -0.04 -0.19 -0.04 2.40 2.07 3f2vA1 GLN 79 HG3 -0.05 -0.00 0.02 -0.04 2.39 2.32 3f2vA1 GLN 79 HE21 -0.08 0.43 0.17 -0.04 6.97 7.45 3f2vA1 GLN 79 HE22 -0.10 -0.09 0.02 -0.04 7.69 7.49 3f2vA1 TRP 80 H 0.14 0.48 -0.24 -0.55 7.97 7.81 3f2vA1 TRP 80 HA -0.12 -0.04 0.33 -0.75 4.62 4.04 3f2vA1 TRP 80 HB2 -0.12 0.06 0.15 -0.04 3.23 3.28 3f2vA1 TRP 80 HB3 -0.18 0.18 0.18 -0.04 3.23 3.37 3f2vA1 TRP 80 HD1 -0.00 -0.06 -0.05 -0.04 7.22 7.07 3f2vA1 TRP 80 HE1 0.15 -0.00 -0.06 -0.04 10.20 10.24 3f2vA1 TRP 80 HE3 -0.32 0.06 -0.23 -0.04 7.59 7.05 3f2vA1 TRP 80 HZ2 0.20 0.06 -0.09 -0.04 7.44 7.57 3f2vA1 TRP 80 HZ3 0.02 0.03 -0.11 -0.04 7.13 7.03 3f2vA1 TRP 80 HH2 0.48 0.09 -0.11 -0.04 7.19 7.61 3f2vA1 LEU 81 H 0.16 0.58 -0.19 -0.55 8.37 8.37 3f2vA1 LEU 81 HA -0.03 -0.00 0.37 -0.75 4.35 3.93 3f2vA1 LEU 81 HB2 -0.02 0.12 0.12 -0.04 1.64 1.82 3f2vA1 LEU 81 HB3 -0.02 -0.00 -0.01 -0.04 1.64 1.56 3f2vA1 LEU 81 HG -0.05 0.17 0.03 -0.04 1.64 1.75 3f2vA1 LEU 81 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.76 3f2vA1 LEU 81 HD23 -0.46 -0.01 -0.04 -0.04 0.89 0.34 3f2vA1 ASP 82 H -0.04 0.44 -0.20 -0.55 8.40 8.06 3f2vA1 ASP 82 HA -0.04 0.06 0.39 -0.75 4.63 4.29 3f2vA1 ASP 82 HB2 -0.05 0.06 0.12 -0.04 2.71 2.80 3f2vA1 ASP 82 HB3 -0.04 -0.06 0.01 -0.04 2.70 2.57 3f2vA1 GLU 83 H -0.14 0.50 -0.18 -0.55 8.60 8.24 3f2vA1 GLU 83 HA -0.10 0.14 0.72 -0.75 4.29 4.29 3f2vA1 GLU 83 HB2 -0.20 -0.01 -0.01 -0.04 2.09 1.84 3f2vA1 GLU 83 HB3 -0.16 -0.08 0.03 -0.04 1.99 1.74 3f2vA1 GLU 83 HG2 -0.08 -0.01 -0.10 -0.04 2.34 2.10 3f2vA1 GLU 83 HG3 -0.09 0.21 0.03 -0.04 2.34 2.45 3f2vA1 VAL 84 H -0.41 0.60 -0.05 -0.55 8.24 7.84 3f2vA1 VAL 84 HA -0.45 0.05 0.73 -0.75 4.13 3.70 3f2vA1 VAL 84 HB -1.38 0.15 0.05 -0.04 2.12 0.90 3f2vA1 VAL 84 HG13 -0.74 -0.01 -0.18 -0.04 0.97 -0.01 3f2vA1 VAL 84 HG23 -1.09 -0.04 -0.05 -0.04 0.95 -0.28 3f2vA1 LEU 85 H -0.17 0.43 -0.05 -0.55 8.37 8.03 3f2vA1 LEU 85 HA 0.35 0.05 0.59 -0.75 4.35 4.59 3f2vA1 LEU 85 HB2 0.12 0.13 0.22 -0.04 1.64 2.07 3f2vA1 LEU 85 HB3 0.29 -0.04 0.06 -0.04 1.64 1.91 3f2vA1 LEU 85 HG -0.04 0.01 0.10 -0.04 1.64 1.67 3f2vA1 LEU 85 HD13 0.30 -0.01 -0.04 -0.04 0.93 1.14 3f2vA1 LEU 85 HD23 0.32 -0.01 -0.16 -0.04 0.89 1.01 3f2vA1 THR 86 H 0.17 0.40 -0.05 -0.55 8.28 8.24 3f2vA1 THR 86 HA 0.20 0.20 0.56 -0.75 4.39 4.58 3f2vA1 THR 86 HB 0.05 -0.00 0.03 -0.04 4.32 4.36 3f2vA1 THR 86 HG23 -0.06 0.02 -0.18 -0.04 1.22 0.96 3f2vA1 TYR 87 H 0.11 0.16 0.15 -0.55 8.29 8.16 3f2vA1 TYR 87 HA -1.17 0.09 0.51 -0.75 4.56 3.24 3f2vA1 TYR 87 HB2 -0.33 0.04 0.11 -0.04 3.06 2.84 3f2vA1 TYR 87 HB3 -0.12 -0.00 0.17 -0.04 2.98 2.99 3f2vA1 TYR 87 HD2 -0.17 0.02 -0.09 -0.04 7.15 6.87 3f2vA1 TYR 87 HE2 -0.01 -0.01 0.01 -0.04 6.85 6.80 3f2vA1 GLY 88 H -0.75 0.87 0.40 -0.55 8.43 8.40 3f2vA1 GLY 88 HA2 -0.45 -0.19 0.28 -0.51 4.01 3.14 3f2vA1 GLY 88 HA3 -0.23 0.18 0.73 -0.51 4.01 4.17 3f2vA1 TRP 89 H -0.02 0.26 -0.11 -0.55 7.97 7.56 3f2vA1 TRP 89 HA -0.07 0.24 0.87 -0.75 4.62 4.90 3f2vA1 TRP 89 HB2 -0.06 0.00 -0.16 -0.04 3.23 2.97 3f2vA1 TRP 89 HB3 -0.05 -0.01 0.08 -0.04 3.23 3.21 3f2vA1 TRP 89 HD1 -0.02 0.01 0.02 -0.04 7.22 7.19 3f2vA1 TRP 89 HE1 0.01 0.03 -0.03 -0.04 10.20 10.17 3f2vA1 TRP 89 HE3 0.01 -0.08 -0.01 -0.04 7.59 7.47 3f2vA1 TRP 89 HZ2 0.06 0.17 0.04 -0.04 7.44 7.66 3f2vA1 TRP 89 HZ3 0.03 -0.03 -0.14 -0.04 7.13 6.96 3f2vA1 TRP 89 HH2 0.11 0.04 -0.07 -0.04 7.19 7.23 3f2vA1 ALA 90 H 0.31 0.49 0.22 -0.55 8.40 8.88 3f2vA1 ALA 90 HA -0.26 0.07 0.65 -0.75 4.34 4.04 3f2vA1 ALA 90 HB3 0.48 0.03 -0.01 -0.04 1.41 1.86 3f2vA1 TYR 91 H -0.05 0.08 0.14 -0.55 8.29 7.90 3f2vA1 TYR 91 HA -0.03 0.44 0.65 -0.75 4.56 4.87 3f2vA1 TYR 91 HB2 0.13 -0.02 0.12 -0.04 3.06 3.24 3f2vA1 TYR 91 HB3 0.20 0.13 -0.20 -0.04 2.98 3.07 3f2vA1 TYR 91 HD2 0.27 -0.02 -0.22 -0.04 7.15 7.13 3f2vA1 TYR 91 HE2 0.23 0.15 -0.10 -0.04 6.85 7.09 3f2vA1 GLY 92 H 0.12 0.24 0.13 -0.55 8.43 8.37 3f2vA1 GLY 92 HA2 0.07 0.06 0.37 -0.51 4.01 4.00 3f2vA1 GLY 92 HA3 -0.55 0.03 0.76 -0.51 4.01 3.73 3f2vA1 SER 93 H -0.07 0.10 0.13 -0.55 8.46 8.08 3f2vA1 SER 93 HA -0.05 0.10 0.32 -0.75 4.49 4.11 3f2vA1 SER 93 HB2 -0.03 0.07 -0.00 -0.04 3.95 3.95 3f2vA1 SER 93 HB3 0.01 0.01 0.14 -0.04 3.93 4.04 3f2vA1 LYS 94 H -0.20 -0.00 -0.11 -0.55 8.42 7.55 3f2vA1 LYS 94 HA -0.09 0.16 0.60 -0.75 4.32 4.24 3f2vA1 LYS 94 HB2 -0.13 0.00 0.08 -0.04 1.87 1.78 3f2vA1 LYS 94 HB3 -0.07 0.06 0.12 -0.04 1.79 1.86 3f2vA1 LYS 94 HG2 -0.06 -0.13 -0.03 -0.04 1.46 1.19 3f2vA1 LYS 94 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.40 3f2vA1 LYS 94 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 3f2vA1 LYS 94 HD3 -0.03 0.03 0.03 -0.04 1.68 1.67 3f2vA1 LYS 94 HE2 -0.05 0.11 0.02 -0.04 2.99 3.02 3f2vA1 LYS 94 HE3 -0.04 -0.04 -0.14 -0.04 2.99 2.73 3f2vA1 GLY 95 H -0.23 0.04 -0.75 -0.55 8.43 6.95 3f2vA1 GLY 95 HA2 -0.21 0.16 -0.01 -0.51 4.01 3.44 3f2vA1 GLY 95 HA3 -0.20 -0.15 -0.33 -0.51 4.01 2.83 3f2vA1 LYS 96 H -0.24 0.27 0.16 -0.55 8.42 8.06 3f2vA1 LYS 96 HA -0.14 0.21 0.80 -0.75 4.32 4.44 3f2vA1 LYS 96 HB2 -0.12 0.04 -0.03 -0.04 1.87 1.73 3f2vA1 LYS 96 HB3 -0.11 0.01 0.17 -0.04 1.79 1.82 3f2vA1 LYS 96 HG2 -0.07 -0.05 -0.04 -0.04 1.46 1.26 3f2vA1 LYS 96 HG3 -0.07 0.00 0.02 -0.04 1.46 1.36 3f2vA1 LYS 96 HD2 -0.09 0.25 -0.84 -0.04 1.69 0.97 3f2vA1 LYS 96 HD3 -0.09 0.03 -0.41 -0.04 1.68 1.17 3f2vA1 LYS 96 HE2 -0.05 -0.08 -0.07 -0.04 2.99 2.75 3f2vA1 LYS 96 HE3 -0.05 -0.03 -0.08 -0.04 2.99 2.78 3f2vA1 ALA 97 H -0.56 0.56 0.17 -0.55 8.40 8.02 3f2vA1 ALA 97 HA -0.39 0.08 0.43 -0.75 4.34 3.71 3f2vA1 ALA 97 HB3 -1.64 -0.03 0.04 -0.04 1.41 -0.26 3f2vA1 LEU 98 H -0.23 0.12 -0.23 -0.55 8.37 7.47 3f2vA1 LEU 98 HA -0.04 0.24 0.86 -0.75 4.35 4.65 3f2vA1 LEU 98 HB2 0.03 0.20 -0.00 -0.04 1.64 1.83 3f2vA1 LEU 98 HB3 0.07 -0.06 0.05 -0.04 1.64 1.66 3f2vA1 LEU 98 HG -0.07 -0.09 -0.09 -0.04 1.64 1.36 3f2vA1 LEU 98 HD13 0.32 -0.02 -0.06 -0.04 0.93 1.13 3f2vA1 LEU 98 HD23 0.17 0.04 -0.20 -0.04 0.89 0.86 3f2vA1 LYS 99 H -0.11 0.08 -0.31 -0.55 8.42 7.53 3f2vA1 LYS 99 HA -0.02 0.27 0.42 -0.75 4.32 4.23 3f2vA1 LYS 99 HB2 -0.06 -0.02 0.16 -0.04 1.87 1.91 3f2vA1 LYS 99 HB3 -0.07 0.11 0.21 -0.04 1.79 1.99 3f2vA1 LYS 99 HG2 -0.03 0.07 0.02 -0.04 1.46 1.47 3f2vA1 LYS 99 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 3f2vA1 LYS 99 HD2 -0.03 0.03 -0.22 -0.04 1.69 1.42 3f2vA1 LYS 99 HD3 -0.03 -0.08 -0.06 -0.04 1.68 1.47 3f2vA1 LYS 99 HE2 -0.05 -0.05 0.01 -0.04 2.99 2.86 3f2vA1 LYS 99 HE3 -0.06 0.12 0.06 -0.04 2.99 3.08 3f2vA1 GLY 100 H -0.01 0.67 0.44 -0.55 8.43 8.98 3f2vA1 GLY 100 HA2 -0.01 -0.07 0.34 -0.51 4.01 3.77 3f2vA1 GLY 100 HA3 -0.02 0.03 0.49 -0.51 4.01 4.01 3f2vA1 ARG 101 H -0.01 0.55 -0.54 -0.55 8.46 7.92 3f2vA1 ARG 101 HA -0.01 0.07 0.52 -0.75 4.34 4.16 3f2vA1 ARG 101 HB2 -0.00 0.09 -0.06 -0.04 1.90 1.89 3f2vA1 ARG 101 HB3 0.02 -0.06 0.06 -0.04 1.80 1.78 3f2vA1 ARG 101 HG2 0.02 -0.03 -0.08 -0.04 1.67 1.55 3f2vA1 ARG 101 HG3 0.03 0.08 0.02 -0.04 1.67 1.75 3f2vA1 ARG 101 HD2 0.10 -0.20 -0.04 -0.04 3.22 3.04 3f2vA1 ARG 101 HD3 0.11 0.11 -0.03 -0.04 3.22 3.38 3f2vA1 LYS 102 H -0.03 0.14 0.17 -0.55 8.42 8.15 3f2vA1 LYS 102 HA -0.05 0.25 0.67 -0.75 4.32 4.44 3f2vA1 LYS 102 HB2 -0.08 -0.08 0.20 -0.04 1.87 1.87 3f2vA1 LYS 102 HB3 -0.13 -0.02 0.03 -0.04 1.79 1.63 3f2vA1 LYS 102 HG2 -0.07 0.03 0.07 -0.04 1.46 1.45 3f2vA1 LYS 102 HG3 -0.06 0.02 0.11 -0.04 1.46 1.49 3f2vA1 LYS 102 HD2 -0.10 0.06 0.12 -0.04 1.69 1.72 3f2vA1 LYS 102 HD3 -0.15 -0.05 0.09 -0.04 1.68 1.53 3f2vA1 LYS 102 HE2 -0.10 0.09 0.10 -0.04 2.99 3.04 3f2vA1 LYS 102 HE3 -0.08 -0.08 0.05 -0.04 2.99 2.83 3f2vA1 ILE 103 H -0.07 0.47 0.20 -0.55 8.25 8.29 3f2vA1 ILE 103 HA -0.20 0.45 1.02 -0.75 4.18 4.70 3f2vA1 ILE 103 HB -0.01 -0.08 -0.02 -0.04 1.89 1.74 3f2vA1 ILE 103 HG12 -0.11 0.06 -0.08 -0.04 1.49 1.31 3f2vA1 ILE 103 HG13 -0.02 0.13 -0.50 -0.04 1.21 0.78 3f2vA1 ILE 103 HG23 -0.68 -0.03 -0.15 -0.04 0.93 0.03 3f2vA1 ILE 103 HD13 0.08 -0.02 -0.08 -0.04 0.88 0.82 3f2vA1 ALA 104 H -0.20 0.54 0.40 -0.55 8.40 8.59 3f2vA1 ALA 104 HA -0.20 0.15 0.68 -0.75 4.34 4.22 3f2vA1 ALA 104 HB3 0.15 0.02 -0.09 -0.04 1.41 1.45 3f2vA1 LEU 105 H 0.13 0.21 0.18 -0.55 8.37 8.35 3f2vA1 LEU 105 HA 0.18 0.23 1.09 -0.75 4.35 5.10 3f2vA1 LEU 105 HB2 0.05 -0.07 0.03 -0.04 1.64 1.60 3f2vA1 LEU 105 HB3 0.08 0.07 0.09 -0.04 1.64 1.84 3f2vA1 LEU 105 HG 0.37 0.03 -0.04 -0.04 1.64 1.97 3f2vA1 LEU 105 HD13 0.34 -0.02 -0.05 -0.04 0.93 1.17 3f2vA1 LEU 105 HD23 0.49 0.00 -0.32 -0.04 0.89 1.02 3f2vA1 ALA 106 H -0.01 0.66 0.28 -0.55 8.40 8.78 3f2vA1 ALA 106 HA -0.38 0.20 0.93 -0.75 4.34 4.34 3f2vA1 ALA 106 HB3 -0.32 -0.01 0.00 -0.04 1.41 1.04 3f2vA1 VAL 107 H -0.17 0.72 0.31 -0.55 8.24 8.55 3f2vA1 VAL 107 HA -0.12 0.26 1.20 -0.75 4.13 4.71 3f2vA1 VAL 107 HB -0.43 0.02 0.09 -0.04 2.12 1.75 3f2vA1 VAL 107 HG13 -0.97 -0.02 -0.20 -0.04 0.97 -0.26 3f2vA1 VAL 107 HG23 -0.24 -0.01 -0.10 -0.04 0.95 0.56 3f2vA1 SER 108 H -0.13 0.34 0.37 -0.55 8.46 8.49 3f2vA1 SER 108 HA -0.15 0.30 1.09 -0.75 4.49 4.97 3f2vA1 SER 108 HB2 -0.21 0.02 0.07 -0.04 3.95 3.79 3f2vA1 SER 108 HB3 -0.63 0.00 -0.07 -0.04 3.93 3.19 3f2vA1 LEU 109 H -0.34 0.70 0.49 -0.55 8.37 8.67 3f2vA1 LEU 109 HA -0.18 0.17 1.07 -0.75 4.35 4.65 3f2vA1 LEU 109 HB2 -0.61 0.02 0.13 -0.04 1.64 1.14 3f2vA1 LEU 109 HB3 -0.19 -0.00 0.09 -0.04 1.64 1.50 3f2vA1 LEU 109 HG -0.30 0.09 -0.27 -0.04 1.64 1.13 3f2vA1 LEU 109 HD13 -0.66 0.00 -0.18 -0.04 0.93 0.05 3f2vA1 LEU 109 HD23 -0.59 0.01 -0.05 -0.04 0.89 0.22 3f2vA1 GLY 110 H -0.10 0.23 0.19 -0.55 8.43 8.20 3f2vA1 GLY 110 HA2 -0.10 0.12 0.66 -0.51 4.01 4.18 3f2vA1 GLY 110 HA3 -0.10 0.04 0.43 -0.51 4.01 3.87 3f2vA1 ALA 111 H 0.05 0.15 -0.43 -0.55 8.40 7.62 3f2vA1 ALA 111 HA 0.03 0.22 0.71 -0.75 4.34 4.55 3f2vA1 ALA 111 HB3 0.16 0.00 -0.03 -0.04 1.41 1.50 3f2vA1 PRO 112 HA -0.03 0.08 0.47 -0.51 4.44 4.45 3f2vA1 PRO 112 HB2 -0.04 -0.11 0.05 -0.04 2.28 2.14 3f2vA1 PRO 112 HB3 -0.03 0.12 0.11 -0.04 2.02 2.18 3f2vA1 PRO 112 HG2 0.00 -0.09 0.07 -0.04 2.03 1.97 3f2vA1 PRO 112 HG3 -0.01 0.13 0.07 -0.04 2.03 2.18 3f2vA1 PRO 112 HD2 0.02 0.12 0.23 -0.04 3.68 4.01 3f2vA1 PRO 112 HD3 -0.00 0.22 0.14 -0.04 3.65 3.97 3f2vA1 ALA 113 H -0.36 0.20 0.19 -0.55 8.40 7.88 3f2vA1 ALA 113 HA -0.46 0.09 0.42 -0.75 4.34 3.63 3f2vA1 ALA 113 HB3 -0.55 0.03 0.10 -0.04 1.41 0.95 3f2vA1 ALA 114 H -0.08 0.04 -0.32 -0.55 8.40 7.50 3f2vA1 ALA 114 HA -0.02 0.11 0.26 -0.75 4.34 3.94 3f2vA1 ALA 114 HB3 -0.03 0.02 0.00 -0.04 1.41 1.36 3f2vA1 ASP 115 H 0.03 0.44 -0.55 -0.55 8.40 7.77 3f2vA1 ASP 115 HA -0.05 -0.08 0.60 -0.75 4.63 4.34 3f2vA1 ASP 115 HB2 -0.05 0.28 0.04 -0.04 2.71 2.93 3f2vA1 ASP 115 HB3 -0.25 -0.08 -0.00 -0.04 2.70 2.32 3f2vA1 TYR 116 H 0.26 0.29 -0.22 -0.55 8.29 8.07 3f2vA1 TYR 116 HA 0.06 0.16 0.63 -0.75 4.56 4.66 3f2vA1 TYR 116 HB2 0.07 0.01 0.22 -0.04 3.06 3.33 3f2vA1 TYR 116 HB3 0.09 -0.12 0.19 -0.04 2.98 3.10 3f2vA1 TYR 116 HD2 0.13 0.10 -0.14 -0.04 7.15 7.20 3f2vA1 TYR 116 HE2 0.26 0.02 -0.13 -0.04 6.85 6.96 3f2vA1 ARG 117 H 0.01 0.47 -0.17 -0.55 8.46 8.21 3f2vA1 ARG 117 HA 0.05 0.09 0.45 -0.75 4.34 4.18 3f2vA1 ARG 117 HB2 0.01 0.09 -0.23 -0.04 1.90 1.74 3f2vA1 ARG 117 HB3 0.02 -0.10 -0.01 -0.04 1.80 1.67 3f2vA1 ARG 117 HG2 0.03 -0.00 -0.07 -0.04 1.67 1.59 3f2vA1 ARG 117 HG3 0.06 0.07 -0.83 -0.04 1.67 0.92 3f2vA1 ARG 117 HD2 0.00 -0.03 -0.13 -0.04 3.22 3.02 3f2vA1 ARG 117 HD3 0.00 0.10 -0.11 -0.04 3.22 3.18 3f2vA1 ALA 118 H 0.02 0.15 0.05 -0.55 8.40 8.08 3f2vA1 ALA 118 HA 0.00 0.26 0.41 -0.75 4.34 4.25 3f2vA1 ALA 118 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 3f2vA1 ASP 119 H 0.00 -0.02 -0.30 -0.55 8.40 7.54 3f2vA1 ASP 119 HA -0.01 0.24 0.73 -0.75 4.63 4.84 3f2vA1 ASP 119 HB2 -0.00 0.02 0.15 -0.04 2.71 2.83 3f2vA1 ASP 119 HB3 -0.00 -0.00 0.02 -0.04 2.70 2.67 3f2vA1 GLY 120 H -0.01 0.49 -0.53 -0.55 8.43 7.83 3f2vA1 GLY 120 HA2 -0.02 0.15 0.88 -0.51 4.01 4.50 3f2vA1 GLY 120 HA3 -0.03 0.07 0.38 -0.51 4.01 3.92 3f2vA1 ALA 121 H -0.05 0.04 0.21 -0.55 8.40 8.06 3f2vA1 ALA 121 HA -0.03 0.11 0.36 -0.75 4.34 4.03 3f2vA1 ALA 121 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 3f2vA1 VAL 122 H -0.15 0.26 -0.05 -0.55 8.24 7.75 3f2vA1 VAL 122 HA -0.12 0.09 0.51 -0.75 4.13 3.86 3f2vA1 VAL 122 HB -0.33 0.10 -0.02 -0.04 2.12 1.83 3f2vA1 VAL 122 HG13 -0.18 -0.04 -0.10 -0.04 0.97 0.62 3f2vA1 VAL 122 HG23 -0.54 -0.04 -0.11 -0.04 0.95 0.23 3f2vA1 GLY 123 H -0.07 0.22 -0.12 -0.55 8.43 7.92 3f2vA1 GLY 123 HA2 -0.02 0.16 0.33 -0.51 4.01 3.97 3f2vA1 GLY 123 HA3 -0.04 0.11 0.47 -0.51 4.01 4.04 3f2vA1 CYS 124 H -0.03 0.09 -0.55 -0.55 8.50 7.46 3f2vA1 CYS 124 HA 0.04 0.16 0.75 -0.75 4.58 4.78 3f2vA1 CYS 124 HB2 0.04 -0.01 -0.15 -0.04 2.97 2.81 3f2vA1 CYS 124 HB3 0.08 -0.05 -0.07 -0.04 2.97 2.90 3f2vA1 SER 125 H 0.09 0.11 0.05 -0.55 8.46 8.16 3f2vA1 SER 125 HA 0.18 0.43 0.48 -0.75 4.49 4.83 3f2vA1 SER 125 HB2 0.09 -0.02 0.17 -0.04 3.95 4.15 3f2vA1 SER 125 HB3 0.08 0.10 0.08 -0.04 3.93 4.14 3f2vA1 VAL 126 H 0.11 0.25 0.19 -0.55 8.24 8.23 3f2vA1 VAL 126 HA 0.05 0.12 0.41 -0.75 4.13 3.95 3f2vA1 VAL 126 HB 0.01 0.02 0.10 -0.04 2.12 2.20 3f2vA1 VAL 126 HG13 -0.07 0.02 -0.12 -0.04 0.97 0.75 3f2vA1 VAL 126 HG23 -0.22 0.02 0.04 -0.04 0.95 0.75 3f2vA1 ALA 127 H 0.09 0.08 -0.13 -0.55 8.40 7.89 3f2vA1 ALA 127 HA 0.13 0.12 0.33 -0.75 4.34 4.17 3f2vA1 ALA 127 HB3 0.10 0.03 0.02 -0.04 1.41 1.52 3f2vA1 GLU 128 H 0.11 0.01 -0.36 -0.55 8.60 7.82 3f2vA1 GLU 128 HA 0.09 0.10 0.41 -0.75 4.29 4.12 3f2vA1 GLU 128 HB2 0.10 0.08 0.02 -0.04 2.09 2.25 3f2vA1 GLU 128 HB3 0.07 0.08 0.01 -0.04 1.99 2.10 3f2vA1 GLU 128 HG2 0.06 0.08 0.01 -0.04 2.34 2.44 3f2vA1 GLU 128 HG3 0.08 -0.14 0.04 -0.04 2.34 2.27 3f2vA1 VAL 129 H 0.16 0.25 -0.40 -0.55 8.24 7.70 3f2vA1 VAL 129 HA 0.19 0.10 0.44 -0.75 4.13 4.10 3f2vA1 VAL 129 HB 0.20 0.08 0.16 -0.04 2.12 2.51 3f2vA1 VAL 129 HG13 0.33 0.01 -0.19 -0.04 0.97 1.07 3f2vA1 VAL 129 HG23 0.37 0.02 -0.07 -0.04 0.95 1.23 3f2vA1 LEU 130 H 0.19 0.49 -0.09 -0.55 8.37 8.42 3f2vA1 LEU 130 HA 0.49 0.09 0.48 -0.75 4.35 4.66 3f2vA1 LEU 130 HB2 0.24 0.07 0.03 -0.04 1.64 1.93 3f2vA1 LEU 130 HB3 0.38 -0.08 0.09 -0.04 1.64 1.99 3f2vA1 LEU 130 HG 0.13 0.12 -0.01 -0.04 1.64 1.84 3f2vA1 LEU 130 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 3f2vA1 LEU 130 HD23 0.16 -0.00 -0.13 -0.04 0.89 0.87 3f2vA1 ARG 131 H 0.16 0.27 -0.72 -0.55 8.46 7.62 3f2vA1 ARG 131 HA 0.07 -0.03 0.31 -0.75 4.34 3.93 3f2vA1 ARG 131 HB2 0.08 0.14 0.14 -0.04 1.90 2.22 3f2vA1 ARG 131 HB3 0.05 0.07 0.02 -0.04 1.80 1.90 3f2vA1 ARG 131 HG2 0.03 0.00 -0.01 -0.04 1.67 1.66 3f2vA1 ARG 131 HG3 0.02 -0.08 -0.05 -0.04 1.67 1.52 3f2vA1 ARG 131 HD2 0.03 -0.01 -0.01 -0.04 3.22 3.18 3f2vA1 ARG 131 HD3 0.05 -0.02 0.03 -0.04 3.22 3.23 3f2vA1 PRO 132 HA -0.11 0.05 0.42 -0.51 4.44 4.29 3f2vA1 PRO 132 HB2 -0.75 -0.01 0.01 -0.04 2.28 1.50 3f2vA1 PRO 132 HB3 -0.30 0.01 0.07 -0.04 2.02 1.76 3f2vA1 PRO 132 HG2 -0.04 0.11 0.09 -0.04 2.03 2.15 3f2vA1 PRO 132 HG3 -0.05 0.01 0.05 -0.04 2.03 2.00 3f2vA1 PRO 132 HD2 0.15 0.15 -0.21 -0.04 3.68 3.73 3f2vA1 PRO 132 HD3 0.07 0.17 -0.02 -0.04 3.65 3.83 3f2vA1 PHE 133 H 0.12 0.45 -0.18 -0.55 8.34 8.18 3f2vA1 PHE 133 HA 0.28 0.06 0.54 -0.75 4.62 4.75 3f2vA1 PHE 133 HB2 0.37 0.11 0.06 -0.04 3.15 3.64 3f2vA1 PHE 133 HB3 0.69 -0.01 0.00 -0.04 3.06 3.71 3f2vA1 PHE 133 HD2 0.19 0.07 0.01 -0.04 7.28 7.51 3f2vA1 PHE 133 HE2 0.00 0.03 -0.06 -0.04 7.38 7.30 3f2vA1 PHE 133 HZ -0.05 -0.16 -0.00 -0.04 7.32 7.07 3f2vA1 GLU 134 H 0.09 0.37 -0.12 -0.55 8.60 8.39 3f2vA1 GLU 134 HA -1.08 0.06 0.41 -0.75 4.29 2.93 3f2vA1 GLU 134 HB2 -0.33 -0.01 0.01 -0.04 2.09 1.71 3f2vA1 GLU 134 HB3 -0.13 0.10 0.12 -0.04 1.99 2.04 3f2vA1 GLU 134 HG2 -0.29 -0.01 -0.19 -0.04 2.34 1.81 3f2vA1 GLU 134 HG3 -0.92 0.02 -0.02 -0.04 2.34 1.38 3f2vA1 LEU 135 H -0.03 0.68 -0.09 -0.55 8.37 8.39 3f2vA1 LEU 135 HA 0.01 0.02 0.39 -0.75 4.35 4.01 3f2vA1 LEU 135 HB2 -0.03 0.10 0.10 -0.04 1.64 1.77 3f2vA1 LEU 135 HB3 0.00 -0.04 -0.00 -0.04 1.64 1.56 3f2vA1 LEU 135 HG -0.01 0.19 0.04 -0.04 1.64 1.81 3f2vA1 LEU 135 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 3f2vA1 LEU 135 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.82 3f2vA1 THR 136 H 0.06 0.36 -0.31 -0.55 8.28 7.84 3f2vA1 THR 136 HA 0.07 0.02 0.39 -0.75 4.39 4.11 3f2vA1 THR 136 HB 0.34 0.06 0.18 -0.04 4.32 4.87 3f2vA1 THR 136 HG23 0.24 -0.01 -0.12 -0.04 1.22 1.29 3f2vA1 ALA 137 H 0.25 0.57 -0.12 -0.55 8.40 8.56 3f2vA1 ALA 137 HA 0.28 0.04 0.32 -0.75 4.34 4.22 3f2vA1 ALA 137 HB3 0.16 0.01 0.04 -0.04 1.41 1.58 3f2vA1 LYS 138 H 0.05 0.62 -0.13 -0.55 8.42 8.41 3f2vA1 LYS 138 HA 0.08 0.08 0.46 -0.75 4.32 4.19 3f2vA1 LYS 138 HB2 0.04 0.04 0.13 -0.04 1.87 2.04 3f2vA1 LYS 138 HB3 0.05 -0.05 0.04 -0.04 1.79 1.78 3f2vA1 LYS 138 HG2 0.07 0.01 0.06 -0.04 1.46 1.56 3f2vA1 LYS 138 HG3 -0.04 0.16 0.09 -0.04 1.46 1.63 3f2vA1 LYS 138 HD2 -0.00 -0.04 -0.09 -0.04 1.69 1.51 3f2vA1 LYS 138 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 3f2vA1 LYS 138 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 3f2vA1 LYS 138 HE3 0.06 -0.06 -0.03 -0.04 2.99 2.91 3f2vA1 TYR 139 H 0.20 0.61 -0.23 -0.55 8.29 8.31 3f2vA1 TYR 139 HA 0.02 -0.04 0.39 -0.75 4.56 4.17 3f2vA1 TYR 139 HB2 -0.01 0.07 0.15 -0.04 3.06 3.23 3f2vA1 TYR 139 HB3 -0.00 0.16 0.12 -0.04 2.98 3.21 3f2vA1 TYR 139 HD2 -0.07 0.03 -0.11 -0.04 7.15 6.97 3f2vA1 TYR 139 HE2 -0.17 -0.06 -0.02 -0.04 6.85 6.56 3f2vA1 CYS 140 H 0.18 0.38 -0.41 -0.55 8.50 8.10 3f2vA1 CYS 140 HA 0.10 0.08 0.69 -0.75 4.58 4.68 3f2vA1 CYS 140 HB2 0.18 0.06 0.07 -0.04 2.97 3.23 3f2vA1 CYS 140 HB3 0.13 0.04 0.16 -0.04 2.97 3.26 3f2vA1 ASN 141 H 0.02 0.49 -0.59 -0.55 8.53 7.90 3f2vA1 ASN 141 HA 0.01 0.06 0.35 -0.75 4.76 4.43 3f2vA1 ASN 141 HB2 -0.02 0.18 -0.11 -0.04 2.88 2.89 3f2vA1 ASN 141 HB3 -0.02 -0.11 0.24 -0.04 2.79 2.86 3f2vA1 ASN 141 HD21 -0.07 -0.08 -0.01 -0.04 7.03 6.83 3f2vA1 ASN 141 HD22 -0.05 0.03 -0.06 -0.04 7.74 7.62 3f2vA1 ALA 142 H 0.07 0.37 -0.12 -0.55 8.40 8.18 3f2vA1 ALA 142 HA 0.03 0.22 0.73 -0.75 4.34 4.56 3f2vA1 ALA 142 HB3 0.08 -0.00 -0.04 -0.04 1.41 1.41 3f2vA1 ASP 143 H 0.02 0.83 -0.02 -0.55 8.40 8.67 3f2vA1 ASP 143 HA 0.04 0.08 0.70 -0.75 4.63 4.70 3f2vA1 ASP 143 HB2 0.00 0.01 -0.09 -0.04 2.71 2.59 3f2vA1 ASP 143 HB3 -0.01 0.03 -0.15 -0.04 2.70 2.52 3f2vA1 TYR 144 H 0.18 0.23 -0.09 -0.55 8.29 8.05 3f2vA1 TYR 144 HA -0.01 0.21 0.57 -0.75 4.56 4.58 3f2vA1 TYR 144 HB2 0.05 -0.02 0.03 -0.04 3.06 3.08 3f2vA1 TYR 144 HB3 0.05 -0.05 0.11 -0.04 2.98 3.04 3f2vA1 TYR 144 HD2 0.04 -0.02 -0.10 -0.04 7.15 7.03 3f2vA1 TYR 144 HE2 0.12 -0.09 -0.15 -0.04 6.85 6.69 3f2vA1 ARG 145 H -0.40 0.60 0.41 -0.55 8.46 8.53 3f2vA1 ARG 145 HA -0.13 0.15 0.85 -0.75 4.34 4.46 3f2vA1 ARG 145 HB2 -0.21 -0.05 -0.02 -0.04 1.90 1.58 3f2vA1 ARG 145 HB3 -0.16 0.00 0.09 -0.04 1.80 1.69 3f2vA1 ARG 145 HG2 -0.15 0.08 0.04 -0.04 1.67 1.60 3f2vA1 ARG 145 HG3 -0.19 0.00 -0.01 -0.04 1.67 1.43 3f2vA1 ARG 145 HD2 -0.07 0.02 -0.61 -0.04 3.22 2.52 3f2vA1 ARG 145 HD3 -0.08 0.00 -0.08 -0.04 3.22 3.02 3f2vA1 PRO 146 HA 0.03 0.02 0.44 -0.51 4.44 4.42 3f2vA1 PRO 146 HB2 0.17 0.02 0.07 -0.04 2.28 2.50 3f2vA1 PRO 146 HB3 0.10 -0.03 0.10 -0.04 2.02 2.15 3f2vA1 PRO 146 HG2 0.04 0.02 0.08 -0.04 2.03 2.13 3f2vA1 PRO 146 HG3 0.04 0.01 0.08 -0.04 2.03 2.13 3f2vA1 PRO 146 HD2 -0.03 0.11 0.18 -0.04 3.68 3.91 3f2vA1 PRO 146 HD3 -0.04 0.17 0.23 -0.04 3.65 3.98 3f2vA1 PRO 147 HA 0.22 0.19 0.70 -0.51 4.44 5.04 3f2vA1 PRO 147 HB2 -0.05 0.01 -0.06 -0.04 2.28 2.15 3f2vA1 PRO 147 HB3 0.09 -0.05 0.14 -0.04 2.02 2.16 3f2vA1 PRO 147 HG2 0.02 -0.04 -0.03 -0.04 2.03 1.94 3f2vA1 PRO 147 HG3 0.11 -0.03 -0.01 -0.04 2.03 2.06 3f2vA1 PRO 147 HD2 0.10 0.03 0.21 -0.04 3.68 3.97 3f2vA1 PRO 147 HD3 0.10 0.18 0.19 -0.04 3.65 4.08 3f2vA1 PHE 148 H -0.51 0.71 0.44 -0.55 8.34 8.42 3f2vA1 PHE 148 HA -0.72 0.12 0.80 -0.75 4.62 4.07 3f2vA1 PHE 148 HB2 -3.49 0.09 0.06 -0.04 3.15 -0.22 3f2vA1 PHE 148 HB3 -1.47 -0.10 0.26 -0.04 3.06 1.72 3f2vA1 PHE 148 HD2 -1.02 -0.03 -0.10 -0.04 7.28 6.10 3f2vA1 PHE 148 HE2 -0.90 -0.04 -0.19 -0.04 7.38 6.21 3f2vA1 PHE 148 HZ -0.37 0.07 -0.02 -0.04 7.32 6.96 3f2vA1 THR 149 H -0.69 0.23 0.17 -0.55 8.28 7.44 3f2vA1 THR 149 HA -0.29 0.39 1.14 -0.75 4.39 4.87 3f2vA1 THR 149 HB -0.29 -0.07 -0.01 -0.04 4.32 3.90 3f2vA1 THR 149 HG23 -0.17 0.02 -0.32 -0.04 1.22 0.71 3f2vA1 PHE 150 H -0.18 0.36 0.28 -0.55 8.34 8.25 3f2vA1 PHE 150 HA -0.12 0.12 0.76 -0.75 4.62 4.62 3f2vA1 PHE 150 HB2 0.07 0.12 -0.18 -0.04 3.15 3.12 3f2vA1 PHE 150 HB3 0.08 -0.05 0.04 -0.04 3.06 3.09 3f2vA1 PHE 150 HD2 -0.11 -0.03 -0.04 -0.04 7.28 7.06 3f2vA1 PHE 150 HE2 -0.05 -0.04 -0.08 -0.04 7.38 7.18 3f2vA1 PHE 150 HZ -0.00 -0.03 -0.13 -0.04 7.32 7.12 3f2vA1 HIS 151 H -0.34 0.20 0.16 -0.55 8.41 7.89 3f2vA1 HIS 151 HA -0.33 0.21 1.07 -0.75 4.63 4.83 3f2vA1 HIS 151 HB2 -0.27 -0.07 0.20 -0.04 3.26 3.08 3f2vA1 HIS 151 HB3 -0.19 0.17 0.03 -0.04 3.20 3.18 3f2vA1 HIS 151 HD2 -0.04 0.37 -0.15 -0.04 6.97 7.11 3f2vA1 HIS 151 HE1 -0.16 0.05 -0.06 -0.04 7.75 7.53 3f2vA1 THR 152 H -0.27 0.81 0.29 -0.55 8.28 8.56 3f2vA1 THR 152 HA -0.35 0.15 0.45 -0.75 4.39 3.89 3f2vA1 THR 152 HB -0.13 0.02 0.11 -0.04 4.32 4.28 3f2vA1 THR 152 HG23 -0.06 0.00 0.03 -0.04 1.22 1.15 3f2vA1 SER 160 HA 0.01 -0.06 0.24 -0.75 4.49 3.92 3f2vA1 SER 160 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 3f2vA1 SER 160 HB3 0.00 -0.02 0.06 -0.04 3.93 3.94 3f2vA1 GLU 161 H 0.01 0.30 0.14 -0.55 8.60 8.50 3f2vA1 GLU 161 HA 0.02 0.12 0.46 -0.75 4.29 4.13 3f2vA1 GLU 161 HB2 0.01 0.07 0.15 -0.04 2.09 2.28 3f2vA1 GLU 161 HB3 0.01 -0.05 0.16 -0.04 1.99 2.07 3f2vA1 GLU 161 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 3f2vA1 GLU 161 HG3 0.02 -0.02 -0.13 -0.04 2.34 2.17 3f2vA1 ALA 162 H 0.02 0.17 0.02 -0.55 8.40 8.06 3f2vA1 ALA 162 HA 0.03 0.12 0.46 -0.75 4.34 4.19 3f2vA1 ALA 162 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 3f2vA1 ALA 163 H 0.02 0.06 -0.38 -0.55 8.40 7.56 3f2vA1 ALA 163 HA 0.05 0.05 0.43 -0.75 4.34 4.12 3f2vA1 ALA 163 HB3 0.02 0.04 0.18 -0.04 1.41 1.61 3f2vA1 ARG 164 H 0.03 0.65 -0.18 -0.55 8.46 8.41 3f2vA1 ARG 164 HA 0.04 -0.02 0.43 -0.75 4.34 4.04 3f2vA1 ARG 164 HB2 0.04 0.01 0.12 -0.04 1.90 2.02 3f2vA1 ARG 164 HB3 0.04 0.14 0.25 -0.04 1.80 2.19 3f2vA1 ARG 164 HG2 0.07 0.00 -0.26 -0.04 1.67 1.44 3f2vA1 ARG 164 HG3 0.14 -0.05 0.01 -0.04 1.67 1.73 3f2vA1 ARG 164 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 3f2vA1 ARG 164 HD3 0.04 -0.00 0.00 -0.04 3.22 3.22 3f2vA1 GLN 165 H 0.05 0.43 -0.22 -0.55 8.47 8.18 3f2vA1 GLN 165 HA 0.05 0.04 0.46 -0.75 4.36 4.15 3f2vA1 GLN 165 HB2 0.04 0.12 0.21 -0.04 2.15 2.48 3f2vA1 GLN 165 HB3 0.04 -0.03 0.01 -0.04 2.02 2.00 3f2vA1 GLN 165 HG2 0.03 -0.02 0.05 -0.04 2.40 2.42 3f2vA1 GLN 165 HG3 0.03 0.07 0.06 -0.04 2.39 2.52 3f2vA1 GLN 165 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 3f2vA1 GLN 165 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 3f2vA1 GLU 166 H 0.07 0.43 -0.21 -0.55 8.60 8.34 3f2vA1 GLU 166 HA 0.08 0.04 0.44 -0.75 4.29 4.10 3f2vA1 GLU 166 HB2 0.10 0.04 0.14 -0.04 2.09 2.32 3f2vA1 GLU 166 HB3 0.15 0.12 0.18 -0.04 1.99 2.40 3f2vA1 GLU 166 HG2 0.21 -0.01 0.03 -0.04 2.34 2.52 3f2vA1 GLU 166 HG3 0.39 -0.03 -0.13 -0.04 2.34 2.52 3f2vA1 VAL 167 H 0.08 0.48 -0.16 -0.55 8.24 8.09 3f2vA1 VAL 167 HA -0.22 -0.01 0.40 -0.75 4.13 3.55 3f2vA1 VAL 167 HB 0.02 0.18 0.13 -0.04 2.12 2.40 3f2vA1 VAL 167 HG13 -0.21 -0.02 -0.13 -0.04 0.97 0.57 3f2vA1 VAL 167 HG23 0.05 0.04 0.01 -0.04 0.95 1.01 3f2vA1 GLU 168 H 0.09 0.49 -0.21 -0.55 8.60 8.43 3f2vA1 GLU 168 HA 0.13 0.02 0.42 -0.75 4.29 4.11 3f2vA1 GLU 168 HB2 0.06 0.13 0.20 -0.04 2.09 2.45 3f2vA1 GLU 168 HB3 0.04 -0.03 0.02 -0.04 1.99 1.98 3f2vA1 GLU 168 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 3f2vA1 GLU 168 HG3 0.15 0.07 0.06 -0.04 2.34 2.58 3f2vA1 ARG 169 H 0.05 0.51 -0.21 -0.55 8.46 8.26 3f2vA1 ARG 169 HA 0.03 0.02 0.46 -0.75 4.34 4.10 3f2vA1 ARG 169 HB2 0.05 0.17 0.23 -0.04 1.90 2.31 3f2vA1 ARG 169 HB3 0.05 -0.06 0.04 -0.04 1.80 1.78 3f2vA1 ARG 169 HG2 0.04 -0.04 0.04 -0.04 1.67 1.66 3f2vA1 ARG 169 HG3 0.04 0.11 0.07 -0.04 1.67 1.85 3f2vA1 ARG 169 HD2 0.04 -0.04 -0.06 -0.04 3.22 3.12 3f2vA1 ARG 169 HD3 0.06 -0.04 -0.16 -0.04 3.22 3.04 3f2vA1 SER 170 H -0.04 0.53 -0.14 -0.55 8.46 8.26 3f2vA1 SER 170 HA 0.02 0.01 0.39 -0.75 4.49 4.16 3f2vA1 SER 170 HB2 -0.29 -0.05 0.03 -0.04 3.95 3.59 3f2vA1 SER 170 HB3 -0.71 0.04 0.12 -0.04 3.93 3.34 3f2vA1 ALA 171 H 0.10 0.49 -0.29 -0.55 8.40 8.16 3f2vA1 ALA 171 HA -0.11 -0.03 0.36 -0.75 4.34 3.80 3f2vA1 ALA 171 HB3 0.19 0.05 0.01 -0.04 1.41 1.62 3f2vA1 ARG 172 H 0.02 0.43 -0.20 -0.55 8.46 8.16 3f2vA1 ARG 172 HA -0.02 0.04 0.46 -0.75 4.34 4.07 3f2vA1 ARG 172 HB2 0.02 0.13 0.18 -0.04 1.90 2.19 3f2vA1 ARG 172 HB3 0.01 -0.05 0.04 -0.04 1.80 1.76 3f2vA1 ARG 172 HG2 0.02 -0.03 0.03 -0.04 1.67 1.65 3f2vA1 ARG 172 HG3 0.03 0.22 0.09 -0.04 1.67 1.97 3f2vA1 ARG 172 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 3f2vA1 ARG 172 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.17 3f2vA1 ASP 173 H 0.02 0.58 -0.10 -0.55 8.40 8.35 3f2vA1 ASP 173 HA 0.04 0.01 0.43 -0.75 4.63 4.36 3f2vA1 ASP 173 HB2 0.23 0.09 0.15 -0.04 2.71 3.15 3f2vA1 ASP 173 HB3 0.27 -0.04 0.04 -0.04 2.70 2.92 3f2vA1 TYR 174 H -0.24 0.60 -0.24 -0.55 8.29 7.85 3f2vA1 TYR 174 HA -1.86 -0.02 0.35 -0.75 4.56 2.27 3f2vA1 TYR 174 HB2 -1.53 0.03 0.07 -0.04 3.06 1.58 3f2vA1 TYR 174 HB3 -0.76 0.22 0.13 -0.04 2.98 2.53 3f2vA1 TYR 174 HD2 -1.03 0.00 -0.01 -0.04 7.15 6.07 3f2vA1 TYR 174 HE2 -0.21 -0.00 -0.16 -0.04 6.85 6.44 3f2vA1 LEU 175 H -0.24 0.46 -0.22 -0.55 8.37 7.82 3f2vA1 LEU 175 HA -0.48 0.02 0.39 -0.75 4.35 3.53 3f2vA1 LEU 175 HB2 -0.10 0.17 0.17 -0.04 1.64 1.84 3f2vA1 LEU 175 HB3 -0.12 -0.03 -0.02 -0.04 1.64 1.43 3f2vA1 LEU 175 HG -0.12 0.17 0.03 -0.04 1.64 1.67 3f2vA1 LEU 175 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 3f2vA1 LEU 175 HD23 -0.17 -0.01 -0.16 -0.04 0.89 0.50 3f2vA1 ALA 176 H -0.09 0.46 -0.16 -0.55 8.40 8.06 3f2vA1 ALA 176 HA -0.05 0.01 0.40 -0.75 4.34 3.95 3f2vA1 ALA 176 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 3f2vA1 TRP 177 H 0.04 0.67 -0.12 -0.55 7.97 8.02 3f2vA1 TRP 177 HA -0.08 -0.00 0.39 -0.75 4.62 4.18 3f2vA1 TRP 177 HB2 -0.05 -0.02 0.08 -0.04 3.23 3.20 3f2vA1 TRP 177 HB3 -0.47 0.11 0.14 -0.04 3.23 2.97 3f2vA1 TRP 177 HD1 0.10 -0.04 -0.03 -0.04 7.22 7.21 3f2vA1 TRP 177 HE1 0.03 0.19 -0.23 -0.04 10.20 10.15 3f2vA1 TRP 177 HE3 -0.29 0.09 -0.20 -0.04 7.59 7.15 3f2vA1 TRP 177 HZ2 -0.05 0.21 0.02 -0.04 7.44 7.58 3f2vA1 TRP 177 HZ3 -0.03 -0.04 -0.21 -0.04 7.13 6.81 3f2vA1 TRP 177 HH2 -0.05 -0.09 -0.35 -0.04 7.19 6.65 3f2vA1 LEU 178 H -0.15 0.60 -0.22 -0.55 8.37 8.06 3f2vA1 LEU 178 HA -0.37 -0.01 0.34 -0.75 4.35 3.57 3f2vA1 LEU 178 HB2 -0.59 0.14 0.21 -0.04 1.64 1.35 3f2vA1 LEU 178 HB3 -0.55 0.01 -0.06 -0.04 1.64 1.00 3f2vA1 LEU 178 HG -0.71 -0.00 -0.08 -0.04 1.64 0.80 3f2vA1 LEU 178 HD13 -0.15 -0.01 -0.11 -0.04 0.93 0.62 3f2vA1 LEU 178 HD23 -1.45 -0.02 -0.13 -0.04 0.89 -0.75 3f2vA1 ASP 179 H -0.11 0.61 -0.06 -0.55 8.40 8.29 3f2vA1 ASP 179 HA 0.01 0.02 0.42 -0.75 4.63 4.32 3f2vA1 ASP 179 HB2 -0.06 0.07 0.16 -0.04 2.71 2.84 3f2vA1 ASP 179 HB3 -0.05 -0.04 -0.01 -0.04 2.70 2.55 3f2vA1 ALA 180 H -0.15 0.56 -0.20 -0.55 8.40 8.06 3f2vA1 ALA 180 HA -0.12 -0.03 0.35 -0.75 4.34 3.79 3f2vA1 ALA 180 HB3 -0.17 0.01 0.09 -0.04 1.41 1.30 3f2vA1 LEU 181 H -0.44 0.48 -0.24 -0.55 8.37 7.62 3f2vA1 LEU 181 HA -0.37 -0.03 0.35 -0.75 4.35 3.55 3f2vA1 LEU 181 HB2 -0.97 0.04 0.08 -0.04 1.64 0.75 3f2vA1 LEU 181 HB3 -0.41 0.16 0.07 -0.04 1.64 1.42 3f2vA1 LEU 181 HG -0.28 -0.00 -0.13 -0.04 1.64 1.19 3f2vA1 LEU 181 HD13 -0.51 -0.01 -0.07 -0.04 0.93 0.30 3f2vA1 LEU 181 HD23 -0.45 -0.02 -0.18 -0.04 0.89 0.20 3f2vA1 GLN 182 H -0.15 0.36 -0.39 -0.55 8.47 7.75 3f2vA1 GLN 182 HA -0.08 0.01 0.28 -0.75 4.36 3.81 3f2vA1 GLN 182 HB2 -0.06 0.15 0.16 -0.04 2.15 2.36 3f2vA1 GLN 182 HB3 -0.05 -0.05 0.11 -0.04 2.02 1.99 3f2vA1 GLN 182 HG2 0.01 -0.08 0.01 -0.04 2.40 2.30 3f2vA1 GLN 182 HG3 0.02 0.32 0.06 -0.04 2.39 2.75 3f2vA1 GLN 182 HE21 -0.20 0.07 0.16 -0.04 6.97 6.97 3f2vA1 GLN 182 HE22 0.09 -0.11 0.12 -0.04 7.69 7.75