============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 11 1.040 19.141 40.728 -2.192 -99.200 -91.000 TRP6 11 1.020 17.612 41.460 -3.846 -99.200 -91.000 PHE 18 1.000 13.470 40.988 -8.286 -99.200 -91.000 TRP 19 1.040 12.485 33.701 -11.519 -99.200 -91.000 TRP6 19 1.020 14.519 33.286 -10.452 -99.200 -91.000 PHE 36 1.000 20.624 45.395 -19.292 -99.200 -91.000 PHE 55 1.000 11.823 35.185 -16.758 -99.200 -91.000 PHE 70 1.000 31.163 36.181 -11.604 -99.200 -91.000 PHE 72 1.000 24.618 40.309 -1.911 -99.200 -91.000 HIS 106 0.900 37.869 33.994 -17.726 -99.200 -91.000 PHE 107 1.000 33.474 36.552 -16.948 -99.200 -91.000 PHE 109 1.000 29.934 42.537 -24.938 -99.200 -91.000 PHE 119 1.000 26.112 47.666 -5.448 -99.200 -91.000 PHE 147 1.000 13.967 61.238 -3.831 -99.200 -91.000 TYR 148 0.840 13.787 52.399 -6.498 -99.200 -91.000 TYR 157 0.840 2.587 57.824 4.575 -99.200 -91.000 PHE 167 1.000 13.319 57.583 7.355 -99.200 -91.000 PHE 168 1.000 16.591 61.519 1.899 -99.200 -91.000 PHE 175 1.000 15.076 57.481 1.098 -99.200 -91.000 HIS 176 0.900 20.461 52.143 8.207 -99.200 -91.000 PHE 177 1.000 15.406 51.367 2.192 -99.200 -91.000 HIS 191 0.900 9.130 43.801 -5.906 -99.200 -91.000 TRP 202 1.040 14.056 42.276 -0.516 -99.200 -91.000 TRP6 202 1.020 12.892 43.501 -2.151 -99.200 -91.000 TYR 203 0.840 11.913 48.165 0.580 -99.200 -91.000 PHE 212 1.000 23.625 55.932 -7.176 -99.200 -91.000 HIS 223 0.900 35.167 58.891 -5.799 -99.200 -91.000 TYR 231 0.840 42.629 58.966 -15.489 -99.200 -91.000 TYR 248 0.840 24.066 55.648 -16.801 -99.200 -91.000 PHE 250 1.000 30.664 51.337 -16.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iv6A1 ALA 0 HA 0.00 -0.01 -0.04 -0.75 4.34 3.54 3iv6A1 ALA 0 HB3 0.01 -0.00 0.04 -0.04 1.41 1.41 3iv6A1 THR 2 HA -0.05 0.09 0.22 -0.75 4.39 3.90 3iv6A1 THR 2 HB -0.04 -0.02 0.03 -0.04 4.32 4.25 3iv6A1 THR 2 HG23 -0.07 0.00 0.10 -0.04 1.22 1.21 3iv6A1 ILE 3 H 0.00 0.31 0.05 -0.55 8.25 8.06 3iv6A1 ILE 3 HA 0.01 0.11 0.63 -0.75 4.18 4.18 3iv6A1 ILE 3 HB 0.01 0.04 0.14 -0.04 1.89 2.04 3iv6A1 ILE 3 HG12 0.00 -0.04 -0.09 -0.04 1.49 1.32 3iv6A1 ILE 3 HG13 0.00 0.01 -0.24 -0.04 1.21 0.94 3iv6A1 ILE 3 HG23 0.01 -0.01 -0.00 -0.04 0.93 0.88 3iv6A1 ILE 3 HD13 0.01 0.00 0.02 -0.04 0.88 0.86 3iv6A1 THR 4 H 0.01 0.16 0.17 -0.55 8.28 8.07 3iv6A1 THR 4 HA 0.02 0.15 0.63 -0.75 4.39 4.43 3iv6A1 THR 4 HB 0.02 0.01 0.10 -0.04 4.32 4.41 3iv6A1 THR 4 HG23 0.01 0.02 0.06 -0.04 1.22 1.28 3iv6A1 ASN 5 H 0.02 0.09 -0.37 -0.55 8.53 7.73 3iv6A1 ASN 5 HA 0.07 0.18 0.79 -0.75 4.76 5.04 3iv6A1 ASN 5 HB2 0.11 0.05 -0.17 -0.04 2.88 2.83 3iv6A1 ASN 5 HB3 0.10 0.00 0.19 -0.04 2.79 3.03 3iv6A1 ASN 5 HD21 0.33 0.04 -0.00 -0.04 7.03 7.36 3iv6A1 ASN 5 HD22 0.28 -0.02 -0.03 -0.04 7.74 7.93 3iv6A1 SER 6 H 0.05 0.25 -0.01 -0.55 8.46 8.19 3iv6A1 SER 6 HA -0.01 0.19 0.43 -0.75 4.49 4.34 3iv6A1 SER 6 HB2 0.03 -0.01 0.15 -0.04 3.95 4.09 3iv6A1 SER 6 HB3 0.03 0.11 0.11 -0.04 3.93 4.13 3iv6A1 LYS 7 H 0.11 0.03 -0.44 -0.55 8.42 7.56 3iv6A1 LYS 7 HA 0.14 0.38 0.63 -0.75 4.32 4.72 3iv6A1 LYS 7 HB2 0.48 -0.08 0.06 -0.04 1.87 2.29 3iv6A1 LYS 7 HB3 0.51 0.02 0.07 -0.04 1.79 2.35 3iv6A1 LYS 7 HG2 0.18 0.18 -0.01 -0.04 1.46 1.77 3iv6A1 LYS 7 HG3 0.18 -0.15 0.03 -0.04 1.46 1.47 3iv6A1 LYS 7 HD2 0.28 -0.13 0.08 -0.04 1.69 1.88 3iv6A1 LYS 7 HD3 0.31 0.07 0.12 -0.04 1.68 2.14 3iv6A1 LYS 7 HE2 0.14 0.60 0.23 -0.04 2.99 3.92 3iv6A1 LYS 7 HE3 0.12 -0.24 0.11 -0.04 2.99 2.94 3iv6A1 ALA 8 H -0.32 0.42 -0.10 -0.55 8.40 7.85 3iv6A1 ALA 8 HA -0.85 -0.04 0.32 -0.75 4.34 3.02 3iv6A1 ALA 8 HB3 -0.73 0.01 0.15 -0.04 1.41 0.81 3iv6A1 GLU 9 H -0.05 0.30 -0.38 -0.55 8.60 7.92 3iv6A1 GLU 9 HA 0.00 -0.05 0.46 -0.75 4.29 3.95 3iv6A1 GLU 9 HB2 0.01 0.38 0.19 -0.04 2.09 2.63 3iv6A1 GLU 9 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 3iv6A1 GLU 9 HG2 -0.01 0.05 0.09 -0.04 2.34 2.42 3iv6A1 GLU 9 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 3iv6A1 ALA 10 H 0.07 0.58 -0.25 -0.55 8.40 8.25 3iv6A1 ALA 10 HA -0.01 0.02 0.43 -0.75 4.34 4.03 3iv6A1 ALA 10 HB3 -0.20 0.04 -0.01 -0.04 1.41 1.20 3iv6A1 TRP 11 H 0.31 0.52 -0.28 -0.55 7.97 7.97 3iv6A1 TRP 11 HA 0.12 0.18 0.87 -0.75 4.62 5.03 3iv6A1 TRP 11 HB2 0.15 0.04 0.08 -0.04 3.23 3.46 3iv6A1 TRP 11 HB3 0.11 -0.10 0.11 -0.04 3.23 3.31 3iv6A1 TRP 11 HD1 0.29 0.16 -0.05 -0.04 7.22 7.58 3iv6A1 TRP 11 HE1 0.20 0.09 -0.04 -0.04 10.20 10.41 3iv6A1 TRP 11 HE3 0.04 -0.10 0.02 -0.04 7.59 7.51 3iv6A1 TRP 11 HZ2 -0.01 0.07 -0.02 -0.04 7.44 7.44 3iv6A1 TRP 11 HZ3 -0.30 -0.01 -0.02 -0.04 7.13 6.75 3iv6A1 TRP 11 HH2 0.18 0.04 -0.03 -0.04 7.19 7.34 3iv6A1 GLU 12 H 0.13 0.42 -0.00 -0.55 8.60 8.60 3iv6A1 GLU 12 HA 0.06 -0.09 0.60 -0.75 4.29 4.11 3iv6A1 GLU 12 HB2 0.02 0.24 0.11 -0.04 2.09 2.42 3iv6A1 GLU 12 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 3iv6A1 GLU 12 HG2 0.04 0.21 0.11 -0.04 2.34 2.66 3iv6A1 GLU 12 HG3 0.01 0.04 0.04 -0.04 2.34 2.39 3iv6A1 LEU 13 H 0.01 0.28 -0.45 -0.55 8.37 7.66 3iv6A1 LEU 13 HA -0.05 0.06 0.46 -0.75 4.35 4.07 3iv6A1 LEU 13 HB2 -0.04 0.18 0.08 -0.04 1.64 1.82 3iv6A1 LEU 13 HB3 -0.15 -0.00 -0.08 -0.04 1.64 1.37 3iv6A1 LEU 13 HG -0.02 0.01 -0.01 -0.04 1.64 1.57 3iv6A1 LEU 13 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.86 3iv6A1 LEU 13 HD23 -0.06 -0.01 0.06 -0.04 0.89 0.83 3iv6A1 ILE 14 H -0.05 0.17 -0.36 -0.55 8.25 7.47 3iv6A1 ILE 14 HA -0.26 0.15 0.59 -0.75 4.18 3.90 3iv6A1 ILE 14 HB -0.03 -0.01 0.20 -0.04 1.89 2.00 3iv6A1 ILE 14 HG12 -0.76 0.18 0.04 -0.04 1.49 0.91 3iv6A1 ILE 14 HG13 -1.57 -0.01 -0.01 -0.04 1.21 -0.42 3iv6A1 ILE 14 HG23 -0.13 0.05 -0.10 -0.04 0.93 0.71 3iv6A1 ILE 14 HD13 -0.80 0.01 -0.18 -0.04 0.88 -0.13 3iv6A1 GLY 15 H 0.06 0.36 0.16 -0.55 8.43 8.46 3iv6A1 GLY 15 HA2 -0.01 0.03 0.31 -0.51 4.01 3.84 3iv6A1 GLY 15 HA3 -0.09 0.09 0.43 -0.51 4.01 3.93 3iv6A1 ASN 16 H -0.31 0.18 0.16 -0.55 8.53 8.01 3iv6A1 ASN 16 HA -1.96 0.03 0.29 -0.75 4.76 2.37 3iv6A1 ASN 16 HB2 -0.98 0.03 0.09 -0.04 2.88 1.98 3iv6A1 ASN 16 HB3 -0.50 0.03 0.10 -0.04 2.79 2.37 3iv6A1 ASN 16 HD21 -0.08 0.03 0.01 -0.04 7.03 6.95 3iv6A1 ASN 16 HD22 -0.03 0.05 0.04 -0.04 7.74 7.76 3iv6A1 GLN 17 H -0.31 0.44 -0.58 -0.55 8.47 7.47 3iv6A1 GLN 17 HA -0.26 -0.00 0.42 -0.75 4.36 3.75 3iv6A1 GLN 17 HB2 -0.22 0.16 0.08 -0.04 2.15 2.13 3iv6A1 GLN 17 HB3 -0.20 -0.10 0.01 -0.04 2.02 1.69 3iv6A1 GLN 17 HG2 -0.16 -0.06 0.03 -0.04 2.40 2.17 3iv6A1 GLN 17 HG3 -0.18 0.05 0.07 -0.04 2.39 2.28 3iv6A1 GLN 17 HE21 -0.14 0.01 0.11 -0.04 6.97 6.91 3iv6A1 GLN 17 HE22 -0.15 0.19 0.12 -0.04 7.69 7.81 3iv6A1 PHE 18 H -0.12 0.60 -0.26 -0.55 8.34 8.01 3iv6A1 PHE 18 HA -0.07 0.01 0.32 -0.75 4.62 4.12 3iv6A1 PHE 18 HB2 0.04 0.01 0.05 -0.04 3.15 3.21 3iv6A1 PHE 18 HB3 0.14 0.02 0.01 -0.04 3.06 3.18 3iv6A1 PHE 18 HD2 0.15 0.02 -0.16 -0.04 7.28 7.25 3iv6A1 PHE 18 HE2 0.40 0.01 -0.11 -0.04 7.38 7.64 3iv6A1 PHE 18 HZ 0.36 0.15 -0.06 -0.04 7.32 7.73 3iv6A1 TRP 19 H -0.22 0.25 -0.22 -0.55 7.97 7.23 3iv6A1 TRP 19 HA 0.06 0.25 0.91 -0.75 4.62 5.09 3iv6A1 TRP 19 HB2 0.12 -0.03 0.15 -0.04 3.23 3.42 3iv6A1 TRP 19 HB3 0.15 0.06 0.04 -0.04 3.23 3.43 3iv6A1 TRP 19 HD1 0.09 0.01 -0.31 -0.04 7.22 6.98 3iv6A1 TRP 19 HE1 -0.03 0.01 -0.04 -0.04 10.20 10.10 3iv6A1 TRP 19 HE3 0.08 0.10 0.05 -0.04 7.59 7.78 3iv6A1 TRP 19 HZ2 -0.04 0.09 -0.05 -0.04 7.44 7.39 3iv6A1 TRP 19 HZ3 -0.02 0.02 -0.13 -0.04 7.13 6.96 3iv6A1 TRP 19 HH2 -0.03 -0.09 -0.37 -0.04 7.19 6.66 3iv6A1 THR 20 H -0.20 0.16 -0.19 -0.55 8.28 7.50 3iv6A1 THR 20 HA 0.18 0.21 0.93 -0.75 4.39 4.95 3iv6A1 THR 20 HB -0.03 -0.02 -0.01 -0.04 4.32 4.21 3iv6A1 THR 20 HG23 -0.16 -0.00 -0.06 -0.04 1.22 0.96 3iv6A1 ILE 21 H -0.10 0.35 0.20 -0.55 8.25 8.15 3iv6A1 ILE 21 HA -0.03 0.20 0.78 -0.75 4.18 4.38 3iv6A1 ILE 21 HB -0.04 -0.05 0.11 -0.04 1.89 1.87 3iv6A1 ILE 21 HG12 -0.12 0.02 0.02 -0.04 1.49 1.37 3iv6A1 ILE 21 HG13 -0.09 -0.08 -0.27 -0.04 1.21 0.73 3iv6A1 ILE 21 HG23 -0.05 0.02 -0.26 -0.04 0.93 0.59 3iv6A1 ILE 21 HD13 -0.08 0.01 -0.11 -0.04 0.88 0.66 3iv6A1 GLY 22 H -0.11 0.10 0.02 -0.55 8.43 7.90 3iv6A1 GLY 22 HA2 0.03 0.04 0.44 -0.51 4.01 4.01 3iv6A1 GLY 22 HA3 -0.25 0.27 0.35 -0.51 4.01 3.86 3iv6A1 ARG 23 H -0.53 0.10 -0.12 -0.55 8.46 7.35 3iv6A1 ARG 23 HA -0.17 -0.02 0.41 -0.75 4.34 3.81 3iv6A1 ARG 23 HB2 -0.49 -0.05 0.17 -0.04 1.90 1.48 3iv6A1 ARG 23 HB3 -0.86 0.05 0.11 -0.04 1.80 1.06 3iv6A1 ARG 23 HG2 -0.12 -0.24 -0.29 -0.04 1.67 0.98 3iv6A1 ARG 23 HG3 -0.11 0.03 0.04 -0.04 1.67 1.60 3iv6A1 ARG 23 HD2 -0.05 0.03 -0.11 -0.04 3.22 3.05 3iv6A1 ARG 23 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 3iv6A1 VAL 24 H -0.07 0.12 0.18 -0.55 8.24 7.92 3iv6A1 VAL 24 HA -0.01 0.18 0.22 -0.75 4.13 3.76 3iv6A1 VAL 24 HB -0.02 -0.06 0.13 -0.04 2.12 2.13 3iv6A1 VAL 24 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 3iv6A1 VAL 24 HG23 -0.01 0.03 0.03 -0.04 0.95 0.95 3iv6A1 ALA 25 H -0.03 0.03 -0.21 -0.55 8.40 7.64 3iv6A1 ALA 25 HA 0.04 0.14 0.30 -0.75 4.34 4.07 3iv6A1 ALA 25 HB3 0.02 0.00 0.05 -0.04 1.41 1.43 3iv6A1 ALA 26 H -0.01 0.47 -0.75 -0.55 8.40 7.56 3iv6A1 ALA 26 HA 0.19 0.10 0.57 -0.75 4.34 4.44 3iv6A1 ALA 26 HB3 0.12 0.01 0.02 -0.04 1.41 1.52 3iv6A1 ARG 27 H 0.12 0.34 -0.22 -0.55 8.46 8.15 3iv6A1 ARG 27 HA 0.26 0.17 0.75 -0.75 4.34 4.77 3iv6A1 ARG 27 HB2 0.24 -0.07 0.08 -0.04 1.90 2.11 3iv6A1 ARG 27 HB3 0.36 -0.01 -0.07 -0.04 1.80 2.05 3iv6A1 ARG 27 HG2 0.14 0.06 0.00 -0.04 1.67 1.84 3iv6A1 ARG 27 HG3 0.14 0.05 -0.21 -0.04 1.67 1.61 3iv6A1 ARG 27 HD2 0.33 -0.02 -0.04 -0.04 3.22 3.45 3iv6A1 ARG 27 HD3 0.40 -0.06 -0.00 -0.04 3.22 3.52 3iv6A1 PRO 28 HA 0.14 -0.01 0.46 -0.51 4.44 4.52 3iv6A1 PRO 28 HB2 0.11 0.04 -0.07 -0.04 2.28 2.32 3iv6A1 PRO 28 HB3 0.23 -0.01 -0.06 -0.04 2.02 2.14 3iv6A1 PRO 28 HG2 -0.08 0.02 0.01 -0.04 2.03 1.95 3iv6A1 PRO 28 HG3 0.11 0.04 -0.01 -0.04 2.03 2.13 3iv6A1 PRO 28 HD2 0.10 0.01 0.15 -0.04 3.68 3.90 3iv6A1 PRO 28 HD3 0.11 0.18 0.13 -0.04 3.65 4.04 3iv6A1 SER 29 H 0.08 0.02 0.14 -0.55 8.46 8.16 3iv6A1 SER 29 HA 0.03 0.25 0.65 -0.75 4.49 4.66 3iv6A1 SER 29 HB2 0.01 -0.04 0.16 -0.04 3.95 4.05 3iv6A1 SER 29 HB3 0.03 0.14 0.13 -0.04 3.93 4.19 3iv6A1 ASP 30 H -0.01 0.20 0.11 -0.55 8.40 8.16 3iv6A1 ASP 30 HA 0.01 0.15 0.45 -0.75 4.63 4.48 3iv6A1 ASP 30 HB2 -0.01 -0.05 0.15 -0.04 2.71 2.75 3iv6A1 ASP 30 HB3 -0.01 0.08 0.01 -0.04 2.70 2.74 3iv6A1 ARG 31 H 0.01 0.10 -0.08 -0.55 8.46 7.94 3iv6A1 ARG 31 HA 0.01 0.12 0.27 -0.75 4.34 3.99 3iv6A1 ARG 31 HB2 0.01 -0.05 0.10 -0.04 1.90 1.92 3iv6A1 ARG 31 HB3 0.01 0.03 -0.10 -0.04 1.80 1.70 3iv6A1 ARG 31 HG2 -0.00 0.04 0.01 -0.04 1.67 1.68 3iv6A1 ARG 31 HG3 -0.00 0.05 0.04 -0.04 1.67 1.72 3iv6A1 ARG 31 HD2 -0.00 -0.10 0.03 -0.04 3.22 3.11 3iv6A1 ARG 31 HD3 -0.00 0.04 0.01 -0.04 3.22 3.23 3iv6A1 GLU 32 H 0.05 -0.01 -0.49 -0.55 8.60 7.60 3iv6A1 GLU 32 HA 0.04 0.11 0.45 -0.75 4.29 4.14 3iv6A1 GLU 32 HB2 0.12 -0.02 0.08 -0.04 2.09 2.22 3iv6A1 GLU 32 HB3 0.18 0.08 -0.00 -0.04 1.99 2.21 3iv6A1 GLU 32 HG2 0.03 0.12 0.03 -0.04 2.34 2.49 3iv6A1 GLU 32 HG3 0.04 -0.08 0.03 -0.04 2.34 2.28 3iv6A1 ASN 33 H 0.10 0.60 -0.13 -0.55 8.53 8.54 3iv6A1 ASN 33 HA 0.15 -0.00 0.46 -0.75 4.76 4.62 3iv6A1 ASN 33 HB2 0.05 0.16 0.13 -0.04 2.88 3.17 3iv6A1 ASN 33 HB3 0.04 0.01 -0.06 -0.04 2.79 2.74 3iv6A1 ASN 33 HD21 0.11 -0.10 -0.29 -0.04 7.03 6.71 3iv6A1 ASN 33 HD22 0.05 0.02 -0.17 -0.04 7.74 7.59 3iv6A1 ASP 34 H 0.04 0.43 -0.25 -0.55 8.40 8.08 3iv6A1 ASP 34 HA 0.02 0.07 0.35 -0.75 4.63 4.31 3iv6A1 ASP 34 HB2 0.01 0.19 0.13 -0.04 2.71 3.01 3iv6A1 ASP 34 HB3 0.00 -0.03 -0.03 -0.04 2.70 2.61 3iv6A1 ILE 35 H 0.02 0.35 -0.09 -0.55 8.25 7.98 3iv6A1 ILE 35 HA -0.04 0.04 0.48 -0.75 4.18 3.91 3iv6A1 ILE 35 HB -0.07 0.02 0.14 -0.04 1.89 1.93 3iv6A1 ILE 35 HG12 -0.04 -0.01 0.01 -0.04 1.49 1.41 3iv6A1 ILE 35 HG13 -0.02 0.09 0.06 -0.04 1.21 1.30 3iv6A1 ILE 35 HG23 -0.15 0.00 -0.14 -0.04 0.93 0.59 3iv6A1 ILE 35 HD13 -0.04 -0.04 -0.06 -0.04 0.88 0.70 3iv6A1 PHE 36 H 0.14 0.49 -0.24 -0.55 8.34 8.18 3iv6A1 PHE 36 HA -0.03 -0.01 0.37 -0.75 4.62 4.20 3iv6A1 PHE 36 HB2 -0.02 0.16 0.16 -0.04 3.15 3.41 3iv6A1 PHE 36 HB3 -0.04 -0.03 -0.05 -0.04 3.06 2.91 3iv6A1 PHE 36 HD2 0.00 0.10 -0.06 -0.04 7.28 7.28 3iv6A1 PHE 36 HE2 0.03 0.02 -0.09 -0.04 7.38 7.30 3iv6A1 PHE 36 HZ 0.04 -0.14 0.00 -0.04 7.32 7.19 3iv6A1 LEU 37 H 0.03 0.27 -0.80 -0.55 8.37 7.32 3iv6A1 LEU 37 HA -0.10 0.16 0.60 -0.75 4.35 4.25 3iv6A1 LEU 37 HB2 -0.00 0.05 -0.01 -0.04 1.64 1.64 3iv6A1 LEU 37 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.54 3iv6A1 LEU 37 HG 0.04 0.05 -0.21 -0.04 1.64 1.48 3iv6A1 LEU 37 HD13 -0.01 -0.02 -0.28 -0.04 0.93 0.58 3iv6A1 LEU 37 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.64 3iv6A1 GLU 38 H -0.05 0.24 -0.16 -0.55 8.60 8.08 3iv6A1 GLU 38 HA -0.05 -0.00 0.42 -0.75 4.29 3.90 3iv6A1 GLU 38 HB2 -0.05 0.06 0.07 -0.04 2.09 2.14 3iv6A1 GLU 38 HB3 -0.03 -0.06 -0.02 -0.04 1.99 1.84 3iv6A1 GLU 38 HG2 -0.03 -0.06 0.01 -0.04 2.34 2.22 3iv6A1 GLU 38 HG3 -0.03 0.18 0.19 -0.04 2.34 2.63 3iv6A1 ASN 39 H -0.04 0.11 0.17 -0.55 8.53 8.23 3iv6A1 ASN 39 HA -0.01 -0.04 0.30 -0.75 4.76 4.26 3iv6A1 ASN 39 HB2 -0.00 0.33 0.08 -0.04 2.88 3.25 3iv6A1 ASN 39 HB3 0.05 -0.04 0.15 -0.04 2.79 2.90 3iv6A1 ASN 39 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 3iv6A1 ASN 39 HD22 0.04 0.04 -0.08 -0.04 7.74 7.70 3iv6A1 ILE 40 H -0.15 0.39 -0.63 -0.55 8.25 7.31 3iv6A1 ILE 40 HA -0.16 0.09 0.80 -0.75 4.18 4.16 3iv6A1 ILE 40 HB -0.22 0.14 0.05 -0.04 1.89 1.83 3iv6A1 ILE 40 HG12 -1.87 -0.03 -0.13 -0.04 1.49 -0.59 3iv6A1 ILE 40 HG13 -0.62 0.13 -0.38 -0.04 1.21 0.30 3iv6A1 ILE 40 HG23 -0.13 -0.02 -0.19 -0.04 0.93 0.55 3iv6A1 ILE 40 HD13 -0.48 -0.03 -0.06 -0.04 0.88 0.26 3iv6A1 VAL 41 H 0.03 0.12 0.07 -0.55 8.24 7.91 3iv6A1 VAL 41 HA -0.01 0.23 0.69 -0.75 4.13 4.29 3iv6A1 VAL 41 HB 0.01 0.03 0.05 -0.04 2.12 2.17 3iv6A1 VAL 41 HG13 0.02 0.02 -0.29 -0.04 0.97 0.67 3iv6A1 VAL 41 HG23 0.04 0.03 -0.11 -0.04 0.95 0.87 3iv6A1 PRO 42 HA 0.01 0.02 0.16 -0.51 4.44 4.12 3iv6A1 PRO 42 HB2 0.01 -0.07 0.10 -0.04 2.28 2.28 3iv6A1 PRO 42 HB3 0.00 0.04 0.23 -0.04 2.02 2.25 3iv6A1 PRO 42 HG2 0.00 -0.08 0.13 -0.04 2.03 2.04 3iv6A1 PRO 42 HG3 -0.00 0.37 0.23 -0.04 2.03 2.59 3iv6A1 PRO 42 HD2 0.01 0.01 0.19 -0.04 3.68 3.84 3iv6A1 PRO 42 HD3 -0.00 0.12 0.24 -0.04 3.65 3.97 3iv6A1 GLY 43 H 0.02 0.69 0.24 -0.55 8.43 8.83 3iv6A1 GLY 43 HA2 0.01 -0.03 0.41 -0.51 4.01 3.89 3iv6A1 GLY 43 HA3 0.02 0.12 0.80 -0.51 4.01 4.44 3iv6A1 SER 44 H 0.05 0.47 -0.20 -0.55 8.46 8.23 3iv6A1 SER 44 HA 0.09 0.03 0.44 -0.75 4.49 4.30 3iv6A1 SER 44 HB2 0.09 -0.00 0.03 -0.04 3.95 4.03 3iv6A1 SER 44 HB3 0.27 0.00 -0.00 -0.04 3.93 4.16 3iv6A1 THR 45 H 0.08 0.12 0.27 -0.55 8.28 8.21 3iv6A1 THR 45 HA 0.13 0.31 1.17 -0.75 4.39 5.25 3iv6A1 THR 45 HB 0.16 0.07 0.12 -0.04 4.32 4.63 3iv6A1 THR 45 HG23 -0.04 0.04 0.11 -0.04 1.22 1.28 3iv6A1 VAL 46 H 0.19 0.63 0.22 -0.55 8.24 8.72 3iv6A1 VAL 46 HA 0.22 0.22 0.99 -0.75 4.13 4.80 3iv6A1 VAL 46 HB 0.04 -0.04 -0.10 -0.04 2.12 1.97 3iv6A1 VAL 46 HG13 0.00 -0.02 -0.32 -0.04 0.97 0.60 3iv6A1 VAL 46 HG23 0.09 0.01 -0.31 -0.04 0.95 0.71 3iv6A1 ALA 47 H -0.06 0.84 0.41 -0.55 8.40 9.05 3iv6A1 ALA 47 HA -0.41 0.32 1.10 -0.75 4.34 4.59 3iv6A1 ALA 47 HB3 -0.77 -0.02 0.07 -0.04 1.41 0.65 3iv6A1 VAL 48 H -0.21 0.52 0.26 -0.55 8.24 8.26 3iv6A1 VAL 48 HA -0.10 0.29 1.07 -0.75 4.13 4.64 3iv6A1 VAL 48 HB -0.16 -0.06 0.08 -0.04 2.12 1.94 3iv6A1 VAL 48 HG13 -0.16 -0.01 -0.21 -0.04 0.97 0.55 3iv6A1 VAL 48 HG23 -0.12 0.00 -0.16 -0.04 0.95 0.63 3iv6A1 ILE 49 H -0.05 0.57 0.25 -0.55 8.25 8.47 3iv6A1 ILE 49 HA 0.02 0.12 1.00 -0.75 4.18 4.56 3iv6A1 ILE 49 HB -0.03 -0.04 0.16 -0.04 1.89 1.94 3iv6A1 ILE 49 HG12 0.01 0.13 -0.01 -0.04 1.49 1.57 3iv6A1 ILE 49 HG13 0.01 0.03 -0.05 -0.04 1.21 1.16 3iv6A1 ILE 49 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.79 3iv6A1 ILE 49 HD13 0.14 -0.01 -0.21 -0.04 0.88 0.76 3iv6A1 GLY 50 H -0.08 0.74 0.34 -0.55 8.43 8.89 3iv6A1 GLY 50 HA2 -0.23 -0.08 0.50 -0.51 4.01 3.69 3iv6A1 GLY 50 HA3 -0.20 0.18 0.96 -0.51 4.01 4.44 3iv6A1 ALA 51 H -0.10 0.14 0.15 -0.55 8.40 8.05 3iv6A1 ALA 51 HA -0.09 0.17 0.27 -0.75 4.34 3.94 3iv6A1 ALA 51 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 3iv6A1 SER 52 H -0.13 -0.01 -0.75 -0.55 8.46 7.03 3iv6A1 SER 52 HA 0.37 0.09 0.38 -0.75 4.49 4.59 3iv6A1 SER 52 HB2 -0.11 0.01 -0.01 -0.04 3.95 3.79 3iv6A1 SER 52 HB3 -0.20 -0.05 -0.02 -0.04 3.93 3.62 3iv6A1 THR 53 H -0.11 0.45 -0.28 -0.55 8.28 7.80 3iv6A1 THR 53 HA -0.00 0.11 0.51 -0.75 4.39 4.25 3iv6A1 THR 53 HB -0.16 0.03 0.18 -0.04 4.32 4.32 3iv6A1 THR 53 HG23 -0.09 -0.04 0.05 -0.04 1.22 1.10 3iv6A1 ARG 54 H -0.40 0.55 -0.04 -0.55 8.46 8.01 3iv6A1 ARG 54 HA -0.57 0.10 0.06 -0.75 4.34 3.18 3iv6A1 ARG 54 HB2 -2.01 0.06 -0.01 -0.04 1.90 -0.09 3iv6A1 ARG 54 HB3 -1.85 0.01 0.06 -0.04 1.80 -0.03 3iv6A1 ARG 54 HG2 -0.80 -0.01 0.00 -0.04 1.67 0.81 3iv6A1 ARG 54 HG3 -1.40 0.02 -0.03 -0.04 1.67 0.22 3iv6A1 ARG 54 HD2 -1.75 0.02 -0.08 -0.04 3.22 1.37 3iv6A1 ARG 54 HD3 -2.00 -0.04 -0.40 -0.04 3.22 0.74 3iv6A1 PHE 55 H -0.33 0.09 -0.16 -0.55 8.34 7.39 3iv6A1 PHE 55 HA -0.15 0.17 0.57 -0.75 4.62 4.46 3iv6A1 PHE 55 HB2 -0.05 0.03 0.02 -0.04 3.15 3.11 3iv6A1 PHE 55 HB3 -0.06 0.02 0.01 -0.04 3.06 2.98 3iv6A1 PHE 55 HD2 -0.05 0.02 -0.02 -0.04 7.28 7.19 3iv6A1 PHE 55 HE2 0.04 0.10 0.01 -0.04 7.38 7.49 3iv6A1 PHE 55 HZ 0.11 0.07 0.00 -0.04 7.32 7.47 3iv6A1 LEU 56 H -0.03 0.07 -0.13 -0.55 8.37 7.74 3iv6A1 LEU 56 HA -0.03 0.06 0.49 -0.75 4.35 4.13 3iv6A1 LEU 56 HB2 -0.13 -0.04 0.07 -0.04 1.64 1.50 3iv6A1 LEU 56 HB3 -0.16 0.11 0.08 -0.04 1.64 1.63 3iv6A1 LEU 56 HG -0.16 0.04 -0.41 -0.04 1.64 1.08 3iv6A1 LEU 56 HD13 -0.07 -0.01 0.00 -0.04 0.93 0.81 3iv6A1 LEU 56 HD23 -0.50 0.00 -0.08 -0.04 0.89 0.27 3iv6A1 ILE 57 H -0.17 0.50 -0.24 -0.55 8.25 7.79 3iv6A1 ILE 57 HA -0.12 0.05 0.29 -0.75 4.18 3.64 3iv6A1 ILE 57 HB -0.22 0.07 -0.03 -0.04 1.89 1.67 3iv6A1 ILE 57 HG12 -0.15 -0.01 -0.11 -0.04 1.49 1.17 3iv6A1 ILE 57 HG13 -0.16 -0.06 -0.09 -0.04 1.21 0.85 3iv6A1 ILE 57 HG23 -0.14 -0.00 -0.21 -0.04 0.93 0.54 3iv6A1 ILE 57 HD13 -0.19 0.01 -0.31 -0.04 0.88 0.36 3iv6A1 GLU 58 H -0.12 0.21 -0.49 -0.55 8.60 7.66 3iv6A1 GLU 58 HA -0.07 0.05 0.30 -0.75 4.29 3.82 3iv6A1 GLU 58 HB2 -0.12 0.14 0.12 -0.04 2.09 2.19 3iv6A1 GLU 58 HB3 0.00 0.03 0.14 -0.04 1.99 2.12 3iv6A1 GLU 58 HG2 0.00 -0.03 -0.09 -0.04 2.34 2.18 3iv6A1 GLU 58 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 3iv6A1 LYS 59 H -0.02 0.48 -0.13 -0.55 8.42 8.19 3iv6A1 LYS 59 HA -0.01 0.04 0.57 -0.75 4.32 4.17 3iv6A1 LYS 59 HB2 -0.01 0.08 0.07 -0.04 1.87 1.97 3iv6A1 LYS 59 HB3 -0.01 0.00 -0.07 -0.04 1.79 1.68 3iv6A1 LYS 59 HG2 0.03 0.11 0.01 -0.04 1.46 1.57 3iv6A1 LYS 59 HG3 0.01 -0.07 -0.05 -0.04 1.46 1.32 3iv6A1 LYS 59 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 3iv6A1 LYS 59 HD3 0.01 0.01 -0.09 -0.04 1.68 1.56 3iv6A1 LYS 59 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 3iv6A1 LYS 59 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.87 3iv6A1 ALA 60 H -0.05 0.46 -0.28 -0.55 8.40 7.99 3iv6A1 ALA 60 HA -0.04 0.05 0.38 -0.75 4.34 3.97 3iv6A1 ALA 60 HB3 -0.05 0.06 -0.02 -0.04 1.41 1.36 3iv6A1 LEU 61 H -0.04 0.44 -0.15 -0.55 8.37 8.06 3iv6A1 LEU 61 HA -0.02 0.18 0.55 -0.75 4.35 4.30 3iv6A1 LEU 61 HB2 -0.04 0.04 0.10 -0.04 1.64 1.70 3iv6A1 LEU 61 HB3 -0.03 -0.02 0.05 -0.04 1.64 1.61 3iv6A1 LEU 61 HG -0.05 0.10 0.03 -0.04 1.64 1.68 3iv6A1 LEU 61 HD13 -0.06 -0.04 -0.12 -0.04 0.93 0.67 3iv6A1 LEU 61 HD23 -0.03 0.03 0.05 -0.04 0.89 0.90 3iv6A1 GLU 62 H -0.02 0.40 -0.22 -0.55 8.60 8.21 3iv6A1 GLU 62 HA -0.01 0.02 0.38 -0.75 4.29 3.92 3iv6A1 GLU 62 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 3iv6A1 GLU 62 HB3 -0.01 0.04 0.16 -0.04 1.99 2.14 3iv6A1 GLU 62 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 3iv6A1 GLU 62 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 3iv6A1 ARG 63 H -0.02 0.48 -0.30 -0.55 8.46 8.08 3iv6A1 ARG 63 HA -0.01 -0.02 0.44 -0.75 4.34 3.99 3iv6A1 ARG 63 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.88 3iv6A1 ARG 63 HB3 -0.02 0.15 0.08 -0.04 1.80 1.96 3iv6A1 ARG 63 HG2 -0.04 0.03 -0.12 -0.04 1.67 1.50 3iv6A1 ARG 63 HG3 -0.02 -0.09 -0.35 -0.04 1.67 1.18 3iv6A1 ARG 63 HD2 -0.02 0.19 0.11 -0.04 3.22 3.45 3iv6A1 ARG 63 HD3 -0.01 -0.06 0.13 -0.04 3.22 3.23 3iv6A1 GLY 64 H -0.01 0.39 -0.49 -0.55 8.43 7.78 3iv6A1 GLY 64 HA2 -0.00 0.06 0.29 -0.51 4.01 3.85 3iv6A1 GLY 64 HA3 -0.00 0.05 0.76 -0.51 4.01 4.30 3iv6A1 ALA 65 H -0.01 0.33 0.03 -0.55 8.40 8.21 3iv6A1 ALA 65 HA 0.03 0.01 0.57 -0.75 4.34 4.18 3iv6A1 ALA 65 HB3 0.01 0.01 -0.11 -0.04 1.41 1.28 3iv6A1 SER 66 H 0.05 0.76 0.23 -0.55 8.46 8.95 3iv6A1 SER 66 HA 0.02 0.10 0.75 -0.75 4.49 4.60 3iv6A1 SER 66 HB2 0.04 0.11 0.15 -0.04 3.95 4.20 3iv6A1 SER 66 HB3 0.06 -0.04 0.08 -0.04 3.93 3.98 3iv6A1 VAL 67 H 0.01 0.24 0.14 -0.55 8.24 8.08 3iv6A1 VAL 67 HA 0.02 0.31 0.76 -0.75 4.13 4.47 3iv6A1 VAL 67 HB -0.05 -0.03 0.08 -0.04 2.12 2.09 3iv6A1 VAL 67 HG13 -0.10 -0.02 -0.26 -0.04 0.97 0.55 3iv6A1 VAL 67 HG23 -0.03 0.04 -0.27 -0.04 0.95 0.66 3iv6A1 THR 68 H -0.07 0.64 0.45 -0.55 8.28 8.75 3iv6A1 THR 68 HA -0.15 0.23 1.00 -0.75 4.39 4.71 3iv6A1 THR 68 HB -0.22 -0.00 0.11 -0.04 4.32 4.17 3iv6A1 THR 68 HG23 -0.64 -0.03 -0.20 -0.04 1.22 0.31 3iv6A1 VAL 69 H -0.28 0.77 0.42 -0.55 8.24 8.60 3iv6A1 VAL 69 HA -0.31 0.27 1.14 -0.75 4.13 4.48 3iv6A1 VAL 69 HB -0.15 -0.05 0.13 -0.04 2.12 2.01 3iv6A1 VAL 69 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 3iv6A1 VAL 69 HG23 -0.15 0.01 -0.15 -0.04 0.95 0.61 3iv6A1 PHE 70 H -0.12 0.67 0.35 -0.55 8.34 8.69 3iv6A1 PHE 70 HA -0.03 0.32 1.01 -0.75 4.62 5.15 3iv6A1 PHE 70 HB2 -0.10 -0.04 0.07 -0.04 3.15 3.05 3iv6A1 PHE 70 HB3 -0.05 -0.04 -0.04 -0.04 3.06 2.89 3iv6A1 PHE 70 HD2 -0.10 -0.00 -0.16 -0.04 7.28 6.97 3iv6A1 PHE 70 HE2 -0.24 0.02 -0.14 -0.04 7.38 6.98 3iv6A1 PHE 70 HZ 0.19 0.05 -0.13 -0.04 7.32 7.39 3iv6A1 ASP 71 H 0.15 0.53 0.43 -0.55 8.40 8.96 3iv6A1 ASP 71 HA -0.01 0.01 0.72 -0.75 4.63 4.60 3iv6A1 ASP 71 HB2 -0.00 -0.00 -0.14 -0.04 2.71 2.53 3iv6A1 ASP 71 HB3 0.07 0.20 0.09 -0.04 2.70 3.01 3iv6A1 PHE 72 H 0.26 0.09 0.22 -0.55 8.34 8.36 3iv6A1 PHE 72 HA 0.03 0.20 0.72 -0.75 4.62 4.81 3iv6A1 PHE 72 HB2 0.03 0.02 0.12 -0.04 3.15 3.28 3iv6A1 PHE 72 HB3 0.02 0.03 0.11 -0.04 3.06 3.18 3iv6A1 PHE 72 HD2 0.00 -0.04 0.03 -0.04 7.28 7.23 3iv6A1 PHE 72 HE2 -0.07 0.00 -0.05 -0.04 7.38 7.22 3iv6A1 PHE 72 HZ 0.28 0.12 -0.24 -0.04 7.32 7.44 3iv6A1 SER 73 H 0.24 0.10 -0.31 -0.55 8.46 7.94 3iv6A1 SER 73 HA -0.01 0.20 0.96 -0.75 4.49 4.88 3iv6A1 SER 73 HB2 0.11 0.12 0.02 -0.04 3.95 4.16 3iv6A1 SER 73 HB3 0.21 -0.06 0.04 -0.04 3.93 4.08 3iv6A1 GLN 74 H 0.03 0.17 0.13 -0.55 8.47 8.25 3iv6A1 GLN 74 HA 0.05 0.17 0.34 -0.75 4.36 4.17 3iv6A1 GLN 74 HB2 0.02 0.06 0.09 -0.04 2.15 2.28 3iv6A1 GLN 74 HB3 0.03 -0.03 0.07 -0.04 2.02 2.05 3iv6A1 GLN 74 HG2 0.02 0.03 -0.02 -0.04 2.40 2.38 3iv6A1 GLN 74 HG3 0.03 -0.03 -0.15 -0.04 2.39 2.20 3iv6A1 GLN 74 HE21 0.03 0.05 -0.03 -0.04 6.97 6.98 3iv6A1 GLN 74 HE22 0.03 -0.05 -0.01 -0.04 7.69 7.62 3iv6A1 ARG 75 H 0.05 0.06 -0.14 -0.55 8.46 7.88 3iv6A1 ARG 75 HA 0.04 0.13 0.30 -0.75 4.34 4.05 3iv6A1 ARG 75 HB2 0.03 0.04 0.13 -0.04 1.90 2.06 3iv6A1 ARG 75 HB3 0.06 0.05 0.12 -0.04 1.80 2.00 3iv6A1 ARG 75 HG2 0.01 -0.15 0.15 -0.04 1.67 1.63 3iv6A1 ARG 75 HG3 0.01 0.03 0.08 -0.04 1.67 1.75 3iv6A1 ARG 75 HD2 -0.01 0.13 0.04 -0.04 3.22 3.35 3iv6A1 ARG 75 HD3 0.00 0.03 -0.02 -0.04 3.22 3.20 3iv6A1 CYS 77 HA 0.04 -0.07 0.26 -0.75 4.58 4.05 3iv6A1 CYS 77 HB2 0.05 0.11 -0.02 -0.04 2.97 3.06 3iv6A1 CYS 77 HB3 0.03 0.02 -0.12 -0.04 2.97 2.86 3iv6A1 ASP 78 H 0.06 0.37 -1.38 -0.55 8.40 6.90 3iv6A1 ASP 78 HA 0.04 0.08 0.28 -0.75 4.63 4.28 3iv6A1 ASP 78 HB2 0.04 -0.00 0.18 -0.04 2.71 2.89 3iv6A1 ASP 78 HB3 0.03 -0.05 0.01 -0.04 2.70 2.65 3iv6A1 ASP 79 H 0.08 0.76 0.31 -0.55 8.40 9.00 3iv6A1 ASP 79 HA 0.09 0.07 0.46 -0.75 4.63 4.50 3iv6A1 ASP 79 HB2 0.10 0.06 0.10 -0.04 2.71 2.93 3iv6A1 ASP 79 HB3 0.07 -0.04 0.06 -0.04 2.70 2.74 3iv6A1 LEU 80 H 0.18 0.15 -0.40 -0.55 8.37 7.75 3iv6A1 LEU 80 HA 0.13 0.05 0.44 -0.75 4.35 4.21 3iv6A1 LEU 80 HB2 0.11 0.05 -0.00 -0.04 1.64 1.76 3iv6A1 LEU 80 HB3 0.05 0.09 0.03 -0.04 1.64 1.77 3iv6A1 LEU 80 HG -0.08 0.05 -0.38 -0.04 1.64 1.19 3iv6A1 LEU 80 HD13 -0.36 0.01 -0.05 -0.04 0.93 0.48 3iv6A1 LEU 80 HD23 -0.10 -0.00 -0.09 -0.04 0.89 0.65 3iv6A1 ALA 81 H 0.05 0.60 -0.07 -0.55 8.40 8.43 3iv6A1 ALA 81 HA -0.01 0.06 0.31 -0.75 4.34 3.96 3iv6A1 ALA 81 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 3iv6A1 GLU 82 H 0.07 0.29 -0.46 -0.55 8.60 7.95 3iv6A1 GLU 82 HA 0.04 0.07 0.63 -0.75 4.29 4.28 3iv6A1 GLU 82 HB2 0.05 0.01 0.09 -0.04 2.09 2.20 3iv6A1 GLU 82 HB3 0.09 0.06 0.19 -0.04 1.99 2.28 3iv6A1 GLU 82 HG2 0.07 0.02 -0.25 -0.04 2.34 2.13 3iv6A1 GLU 82 HG3 0.04 -0.02 0.01 -0.04 2.34 2.33 3iv6A1 ALA 83 H 0.12 0.48 -0.02 -0.55 8.40 8.44 3iv6A1 ALA 83 HA 0.07 -0.01 0.46 -0.75 4.34 4.10 3iv6A1 ALA 83 HB3 0.07 -0.00 0.13 -0.04 1.41 1.57 3iv6A1 LEU 84 H -0.01 0.30 -0.72 -0.55 8.37 7.40 3iv6A1 LEU 84 HA -0.03 0.11 0.89 -0.75 4.35 4.56 3iv6A1 LEU 84 HB2 -0.05 0.08 -0.00 -0.04 1.64 1.63 3iv6A1 LEU 84 HB3 -0.05 -0.07 0.10 -0.04 1.64 1.57 3iv6A1 LEU 84 HG -0.14 -0.01 -0.31 -0.04 1.64 1.14 3iv6A1 LEU 84 HD13 -0.14 -0.01 -0.17 -0.04 0.93 0.56 3iv6A1 LEU 84 HD23 -0.11 0.02 -0.07 -0.04 0.89 0.69 3iv6A1 ALA 85 H 0.01 0.26 -0.15 -0.55 8.40 7.97 3iv6A1 ALA 85 HA 0.00 0.18 0.32 -0.75 4.34 4.09 3iv6A1 ALA 85 HB3 0.01 -0.01 0.16 -0.04 1.41 1.53 3iv6A1 ASP 86 H -0.00 -0.01 -0.23 -0.55 8.40 7.61 3iv6A1 ASP 86 HA -0.00 0.14 0.61 -0.75 4.63 4.63 3iv6A1 ASP 86 HB2 0.00 -0.01 0.04 -0.04 2.71 2.70 3iv6A1 ASP 86 HB3 0.00 -0.03 0.03 -0.04 2.70 2.66 3iv6A1 ARG 87 H -0.01 0.06 -0.34 -0.55 8.46 7.61 3iv6A1 ARG 87 HA -0.01 0.08 0.60 -0.75 4.34 4.25 3iv6A1 ARG 87 HB2 -0.03 0.06 0.01 -0.04 1.90 1.90 3iv6A1 ARG 87 HB3 -0.03 0.04 -0.03 -0.04 1.80 1.74 3iv6A1 ARG 87 HG2 -0.02 0.03 -0.03 -0.04 1.67 1.61 3iv6A1 ARG 87 HG3 -0.02 -0.11 -0.09 -0.04 1.67 1.41 3iv6A1 ARG 87 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.13 3iv6A1 ARG 87 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.13 3iv6A1 CYS 88 H -0.01 0.12 0.13 -0.55 8.50 8.18 3iv6A1 CYS 88 HA -0.01 0.17 0.88 -0.75 4.58 4.87 3iv6A1 CYS 88 HB2 -0.00 0.02 0.07 -0.04 2.97 3.02 3iv6A1 CYS 88 HB3 -0.01 -0.02 0.21 -0.04 2.97 3.11 3iv6A1 VAL 89 H -0.02 0.38 0.16 -0.55 8.24 8.21 3iv6A1 VAL 89 HA -0.03 0.17 0.82 -0.75 4.13 4.34 3iv6A1 VAL 89 HB -0.04 0.01 -0.37 -0.04 2.12 1.68 3iv6A1 VAL 89 HG13 -0.05 0.01 -0.24 -0.04 0.97 0.65 3iv6A1 VAL 89 HG23 -0.07 0.02 -0.13 -0.04 0.95 0.73 3iv6A1 THR 90 H -0.04 0.53 0.32 -0.55 8.28 8.54 3iv6A1 THR 90 HA -0.03 0.13 0.83 -0.75 4.39 4.58 3iv6A1 THR 90 HB -0.04 0.01 0.21 -0.04 4.32 4.46 3iv6A1 THR 90 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 3iv6A1 ILE 91 H -0.03 0.25 0.17 -0.55 8.25 8.08 3iv6A1 ILE 91 HA -0.12 0.18 1.12 -0.75 4.18 4.60 3iv6A1 ILE 91 HB -0.02 0.00 0.13 -0.04 1.89 1.96 3iv6A1 ILE 91 HG12 -0.08 0.01 -0.23 -0.04 1.49 1.15 3iv6A1 ILE 91 HG13 -0.05 0.04 -0.39 -0.04 1.21 0.77 3iv6A1 ILE 91 HG23 -0.02 -0.00 -0.12 -0.04 0.93 0.74 3iv6A1 ILE 91 HD13 -0.03 -0.00 -0.14 -0.04 0.88 0.67 3iv6A1 ASP 92 H -0.09 0.80 0.38 -0.55 8.40 8.94 3iv6A1 ASP 92 HA 0.06 0.17 1.01 -0.75 4.63 5.12 3iv6A1 ASP 92 HB2 0.22 0.03 -0.01 -0.04 2.71 2.91 3iv6A1 ASP 92 HB3 0.22 0.04 -0.09 -0.04 2.70 2.83 3iv6A1 LEU 93 H 0.09 0.16 0.16 -0.55 8.37 8.23 3iv6A1 LEU 93 HA 0.11 0.28 0.87 -0.75 4.35 4.86 3iv6A1 LEU 93 HB2 0.06 -0.00 0.09 -0.04 1.64 1.74 3iv6A1 LEU 93 HB3 0.06 -0.01 0.19 -0.04 1.64 1.84 3iv6A1 LEU 93 HG 0.08 0.01 -0.13 -0.04 1.64 1.56 3iv6A1 LEU 93 HD13 0.06 0.01 -0.29 -0.04 0.93 0.68 3iv6A1 LEU 93 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 3iv6A1 LEU 94 H 0.14 0.50 0.20 -0.55 8.37 8.67 3iv6A1 LEU 94 HA 0.04 0.13 0.60 -0.75 4.35 4.38 3iv6A1 LEU 94 HB2 0.03 0.13 -0.31 -0.04 1.64 1.45 3iv6A1 LEU 94 HB3 0.04 -0.09 -0.15 -0.04 1.64 1.40 3iv6A1 LEU 94 HG -0.12 -0.03 -0.09 -0.04 1.64 1.35 3iv6A1 LEU 94 HD13 -0.57 0.02 -0.12 -0.04 0.93 0.23 3iv6A1 LEU 94 HD23 -0.27 -0.03 -0.50 -0.04 0.89 0.05 3iv6A1 ASP 95 H 0.01 0.27 0.02 -0.55 8.40 8.15 3iv6A1 ASP 95 HA 0.07 0.12 0.97 -0.75 4.63 5.03 3iv6A1 ASP 95 HB2 0.19 0.06 -0.01 -0.04 2.71 2.90 3iv6A1 ASP 95 HB3 0.06 0.06 0.15 -0.04 2.70 2.92 3iv6A1 ILE 96 H -0.07 0.15 0.01 -0.55 8.25 7.79 3iv6A1 ILE 96 HA -0.11 0.16 0.14 -0.75 4.18 3.61 3iv6A1 ILE 96 HB -0.05 -0.05 0.04 -0.04 1.89 1.79 3iv6A1 ILE 96 HG12 -0.00 0.01 -0.02 -0.04 1.49 1.44 3iv6A1 ILE 96 HG13 -0.07 0.12 0.21 -0.04 1.21 1.43 3iv6A1 ILE 96 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 3iv6A1 ILE 96 HD13 -0.09 0.00 -0.02 -0.04 0.88 0.73 3iv6A1 THR 97 H -0.09 -0.09 -0.54 -0.55 8.28 7.01 3iv6A1 THR 97 HA -0.19 0.23 0.57 -0.75 4.39 4.25 3iv6A1 THR 97 HB -0.20 -0.00 0.10 -0.04 4.32 4.18 3iv6A1 THR 97 HG23 -0.52 -0.01 -0.09 -0.04 1.22 0.55 3iv6A1 ALA 98 H -0.05 0.60 -0.09 -0.55 8.40 8.31 3iv6A1 ALA 98 HA -0.03 0.07 0.73 -0.75 4.34 4.35 3iv6A1 ALA 98 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 3iv6A1 GLU 99 H -0.03 0.04 0.08 -0.55 8.60 8.14 3iv6A1 GLU 99 HA -0.04 0.11 0.34 -0.75 4.29 3.94 3iv6A1 GLU 99 HB2 -0.03 -0.03 0.08 -0.04 2.09 2.07 3iv6A1 GLU 99 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.90 3iv6A1 GLU 99 HG2 -0.03 0.14 -0.09 -0.04 2.34 2.32 3iv6A1 GLU 99 HG3 -0.03 0.02 0.01 -0.04 2.34 2.31 3iv6A1 ILE 100 H -0.05 0.12 0.09 -0.55 8.25 7.87 3iv6A1 ILE 100 HA -0.09 0.09 0.37 -0.75 4.18 3.80 3iv6A1 ILE 100 HB -0.04 -0.04 0.01 -0.04 1.89 1.78 3iv6A1 ILE 100 HG12 -0.06 -0.01 0.08 -0.04 1.49 1.46 3iv6A1 ILE 100 HG13 -0.06 0.13 0.04 -0.04 1.21 1.28 3iv6A1 ILE 100 HG23 -0.06 0.04 -0.24 -0.04 0.93 0.63 3iv6A1 ILE 100 HD13 -0.15 -0.00 -0.11 -0.04 0.88 0.58 3iv6A1 PRO 101 HA -0.02 0.04 0.57 -0.51 4.44 4.52 3iv6A1 PRO 101 HB2 -0.02 -0.02 -0.02 -0.04 2.28 2.17 3iv6A1 PRO 101 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 3iv6A1 PRO 101 HG2 -0.04 0.04 0.03 -0.04 2.03 2.01 3iv6A1 PRO 101 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 3iv6A1 PRO 101 HD2 -0.11 0.08 0.12 -0.04 3.68 3.73 3iv6A1 PRO 101 HD3 -0.08 0.23 0.14 -0.04 3.65 3.90 3iv6A1 LYS 102 H -0.01 0.14 0.17 -0.55 8.42 8.16 3iv6A1 LYS 102 HA -0.01 0.12 0.31 -0.75 4.32 3.99 3iv6A1 LYS 102 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 3iv6A1 LYS 102 HB3 -0.01 0.04 0.14 -0.04 1.79 1.92 3iv6A1 LYS 102 HG2 -0.01 -0.11 0.11 -0.04 1.46 1.41 3iv6A1 LYS 102 HG3 -0.01 0.06 -0.13 -0.04 1.46 1.34 3iv6A1 LYS 102 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 3iv6A1 LYS 102 HD3 -0.01 -0.00 0.03 -0.04 1.68 1.66 3iv6A1 LYS 102 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 3iv6A1 LYS 102 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 3iv6A1 GLU 103 H -0.02 0.02 -0.33 -0.55 8.60 7.73 3iv6A1 GLU 103 HA -0.02 0.10 0.33 -0.75 4.29 3.94 3iv6A1 GLU 103 HB2 -0.05 0.05 0.07 -0.04 2.09 2.12 3iv6A1 GLU 103 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 3iv6A1 GLU 103 HG2 -0.02 0.03 -0.12 -0.04 2.34 2.19 3iv6A1 GLU 103 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.28 3iv6A1 LEU 104 H -0.02 0.26 -0.84 -0.55 8.37 7.23 3iv6A1 LEU 104 HA -0.12 0.19 0.86 -0.75 4.35 4.53 3iv6A1 LEU 104 HB2 -0.00 0.13 -0.07 -0.04 1.64 1.66 3iv6A1 LEU 104 HB3 0.14 -0.05 0.02 -0.04 1.64 1.71 3iv6A1 LEU 104 HG -0.01 -0.12 -0.34 -0.04 1.64 1.13 3iv6A1 LEU 104 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 3iv6A1 LEU 104 HD23 0.00 0.04 -0.10 -0.04 0.89 0.80 3iv6A1 ALA 105 H 0.01 0.21 0.02 -0.55 8.40 8.09 3iv6A1 ALA 105 HA 0.04 0.23 0.50 -0.75 4.34 4.36 3iv6A1 ALA 105 HB3 0.01 -0.02 0.11 -0.04 1.41 1.48 3iv6A1 GLY 106 H 0.05 0.48 0.21 -0.55 8.43 8.63 3iv6A1 GLY 106 HA2 0.03 -0.04 -0.14 -0.51 4.01 3.35 3iv6A1 GLY 106 HA3 0.01 -0.08 0.29 -0.51 4.01 3.71 3iv6A1 HIS 107 H 0.12 0.45 -0.25 -0.55 8.41 8.18 3iv6A1 HIS 107 HA -0.18 0.07 0.46 -0.75 4.63 4.23 3iv6A1 HIS 107 HB2 -0.13 0.07 -0.17 -0.04 3.26 2.98 3iv6A1 HIS 107 HB3 -0.54 -0.04 -0.01 -0.04 3.20 2.56 3iv6A1 HIS 107 HD2 -0.11 0.03 -0.03 -0.04 6.97 6.81 3iv6A1 HIS 107 HE1 -0.17 -0.07 0.00 -0.04 7.75 7.47 3iv6A1 PHE 108 H 0.15 0.39 -0.09 -0.55 8.34 8.24 3iv6A1 PHE 108 HA 0.01 0.13 0.96 -0.75 4.62 4.97 3iv6A1 PHE 108 HB2 0.07 -0.04 -0.23 -0.04 3.15 2.91 3iv6A1 PHE 108 HB3 0.08 0.05 -0.11 -0.04 3.06 3.03 3iv6A1 PHE 108 HD2 0.13 0.01 -0.26 -0.04 7.28 7.12 3iv6A1 PHE 108 HE2 0.18 -0.01 -0.10 -0.04 7.38 7.42 3iv6A1 PHE 108 HZ 0.19 -0.06 -0.10 -0.04 7.32 7.31 3iv6A1 ASP 109 H 0.11 0.25 0.32 -0.55 8.40 8.52 3iv6A1 ASP 109 HA -0.17 0.12 0.76 -0.75 4.63 4.59 3iv6A1 ASP 109 HB2 0.12 0.06 0.23 -0.04 2.71 3.08 3iv6A1 ASP 109 HB3 -0.37 -0.02 0.11 -0.04 2.70 2.37 3iv6A1 PHE 110 H 0.22 0.45 0.24 -0.55 8.34 8.70 3iv6A1 PHE 110 HA 0.02 0.41 1.02 -0.75 4.62 5.31 3iv6A1 PHE 110 HB2 0.03 -0.09 0.03 -0.04 3.15 3.08 3iv6A1 PHE 110 HB3 0.02 0.02 -0.06 -0.04 3.06 3.00 3iv6A1 PHE 110 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.14 3iv6A1 PHE 110 HE2 0.01 -0.04 -0.05 -0.04 7.38 7.26 3iv6A1 PHE 110 HZ 0.01 0.04 -0.07 -0.04 7.32 7.27 3iv6A1 VAL 111 H 0.08 0.65 0.37 -0.55 8.24 8.79 3iv6A1 VAL 111 HA -0.00 0.26 1.03 -0.75 4.13 4.66 3iv6A1 VAL 111 HB -0.02 0.03 0.14 -0.04 2.12 2.22 3iv6A1 VAL 111 HG13 -0.01 -0.02 -0.19 -0.04 0.97 0.72 3iv6A1 VAL 111 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 3iv6A1 LEU 112 H -0.00 0.66 0.34 -0.55 8.37 8.82 3iv6A1 LEU 112 HA 0.12 0.37 1.17 -0.75 4.35 5.26 3iv6A1 LEU 112 HB2 -0.10 -0.11 0.05 -0.04 1.64 1.45 3iv6A1 LEU 112 HB3 0.05 -0.00 0.10 -0.04 1.64 1.75 3iv6A1 LEU 112 HG 0.04 -0.03 -0.18 -0.04 1.64 1.43 3iv6A1 LEU 112 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 3iv6A1 LEU 112 HD23 0.13 0.04 -0.19 -0.04 0.89 0.83 3iv6A1 ASN 113 H 0.16 0.66 0.45 -0.55 8.53 9.25 3iv6A1 ASN 113 HA -0.14 0.08 0.19 -0.75 4.76 4.14 3iv6A1 ASN 113 HB2 -0.05 -0.10 0.15 -0.04 2.88 2.84 3iv6A1 ASN 113 HB3 -0.04 0.16 0.42 -0.04 2.79 3.29 3iv6A1 ASN 113 HD21 0.09 0.05 -0.15 -0.04 7.03 6.98 3iv6A1 ASN 113 HD22 0.03 0.07 -0.36 -0.04 7.74 7.44 3iv6A1 ASP 114 H -0.13 0.27 0.15 -0.55 8.40 8.14 3iv6A1 ASP 114 HA 0.25 0.10 1.07 -0.75 4.63 5.29 3iv6A1 ASP 114 HB2 -0.30 0.02 0.02 -0.04 2.71 2.41 3iv6A1 ASP 114 HB3 -0.06 0.01 0.19 -0.04 2.70 2.81 3iv6A1 ARG 115 H 0.14 0.45 0.19 -0.55 8.46 8.69 3iv6A1 ARG 115 HA 0.10 0.05 0.38 -0.75 4.34 4.11 3iv6A1 ARG 115 HB2 0.15 0.23 -0.35 -0.04 1.90 1.90 3iv6A1 ARG 115 HB3 0.18 -0.00 0.21 -0.04 1.80 2.14 3iv6A1 ARG 115 HG2 0.15 -0.20 -0.04 -0.04 1.67 1.54 3iv6A1 ARG 115 HG3 0.16 -0.04 -0.25 -0.04 1.67 1.50 3iv6A1 ARG 115 HD2 0.21 0.04 -0.04 -0.04 3.22 3.38 3iv6A1 ARG 115 HD3 0.13 0.01 -0.11 -0.04 3.22 3.21 3iv6A1 LEU 116 H -0.02 0.13 -0.25 -0.55 8.37 7.68 3iv6A1 LEU 116 HA -0.24 0.15 0.46 -0.75 4.35 3.98 3iv6A1 LEU 116 HB2 -0.15 0.07 -0.01 -0.04 1.64 1.51 3iv6A1 LEU 116 HB3 -0.07 0.00 -0.00 -0.04 1.64 1.52 3iv6A1 LEU 116 HG -0.32 0.01 -0.33 -0.04 1.64 0.96 3iv6A1 LEU 116 HD13 -0.36 -0.02 0.01 -0.04 0.93 0.52 3iv6A1 LEU 116 HD23 0.02 0.03 -0.10 -0.04 0.89 0.79 3iv6A1 ILE 117 H -0.08 0.12 -0.08 -0.55 8.25 7.66 3iv6A1 ILE 117 HA -0.17 0.11 0.32 -0.75 4.18 3.68 3iv6A1 ILE 117 HB -0.10 -0.01 0.02 -0.04 1.89 1.76 3iv6A1 ILE 117 HG12 0.08 0.05 -0.03 -0.04 1.49 1.55 3iv6A1 ILE 117 HG13 0.10 -0.06 -0.08 -0.04 1.21 1.13 3iv6A1 ILE 117 HG23 -0.41 0.01 -0.12 -0.04 0.93 0.37 3iv6A1 ILE 117 HD13 -0.03 0.02 -0.10 -0.04 0.88 0.74 3iv6A1 ASN 118 H -0.03 0.10 -0.62 -0.55 8.53 7.44 3iv6A1 ASN 118 HA 0.32 0.18 0.45 -0.75 4.76 4.96 3iv6A1 ASN 118 HB2 0.17 0.24 0.08 -0.04 2.88 3.33 3iv6A1 ASN 118 HB3 0.31 0.01 0.08 -0.04 2.79 3.15 3iv6A1 ASN 118 HD21 0.29 0.50 0.18 -0.04 7.03 7.96 3iv6A1 ASN 118 HD22 0.44 0.05 0.13 -0.04 7.74 8.33 3iv6A1 ARG 119 H -0.29 0.31 -0.52 -0.55 8.46 7.41 3iv6A1 ARG 119 HA 0.03 0.13 0.66 -0.75 4.34 4.40 3iv6A1 ARG 119 HB2 -0.51 0.17 0.13 -0.04 1.90 1.65 3iv6A1 ARG 119 HB3 -0.03 -0.06 0.19 -0.04 1.80 1.86 3iv6A1 ARG 119 HG2 -0.07 0.06 0.07 -0.04 1.67 1.69 3iv6A1 ARG 119 HG3 0.13 -0.09 0.04 -0.04 1.67 1.72 3iv6A1 ARG 119 HD2 0.20 -0.04 -0.02 -0.04 3.22 3.32 3iv6A1 ARG 119 HD3 0.04 0.12 -0.10 -0.04 3.22 3.25 3iv6A1 PHE 120 H 0.04 0.37 -0.54 -0.55 8.34 7.66 3iv6A1 PHE 120 HA 0.08 0.18 1.05 -0.75 4.62 5.18 3iv6A1 PHE 120 HB2 0.14 0.13 0.06 -0.04 3.15 3.43 3iv6A1 PHE 120 HB3 0.07 -0.15 0.07 -0.04 3.06 3.01 3iv6A1 PHE 120 HD2 0.01 0.05 -0.08 -0.04 7.28 7.22 3iv6A1 PHE 120 HE2 -0.09 -0.04 -0.16 -0.04 7.38 7.05 3iv6A1 PHE 120 HZ -0.14 -0.08 -0.14 -0.04 7.32 6.92 3iv6A1 THR 121 H 0.21 0.09 0.15 -0.55 8.28 8.18 3iv6A1 THR 121 HA 0.07 0.15 0.68 -0.75 4.39 4.54 3iv6A1 THR 121 HB 0.00 -0.08 0.12 -0.04 4.32 4.32 3iv6A1 THR 121 HG23 0.01 0.07 -0.06 -0.04 1.22 1.20 3iv6A1 THR 122 H 0.00 0.17 0.09 -0.55 8.28 7.99 3iv6A1 THR 122 HA 0.21 0.18 0.38 -0.75 4.39 4.41 3iv6A1 THR 122 HB -0.03 -0.06 0.11 -0.04 4.32 4.30 3iv6A1 THR 122 HG23 0.03 0.03 -0.07 -0.04 1.22 1.16 3iv6A1 GLU 123 H -0.03 0.10 -0.01 -0.55 8.60 8.12 3iv6A1 GLU 123 HA -0.10 0.12 0.55 -0.75 4.29 4.10 3iv6A1 GLU 123 HB2 -0.06 0.08 0.05 -0.04 2.09 2.12 3iv6A1 GLU 123 HB3 -0.06 0.02 0.09 -0.04 1.99 2.00 3iv6A1 GLU 123 HG2 -0.03 0.05 0.01 -0.04 2.34 2.32 3iv6A1 GLU 123 HG3 -0.03 -0.21 0.01 -0.04 2.34 2.08 3iv6A1 GLU 124 H -0.02 -0.03 -0.39 -0.55 8.60 7.62 3iv6A1 GLU 124 HA -0.16 0.14 0.58 -0.75 4.29 4.09 3iv6A1 GLU 124 HB2 0.04 -0.15 0.15 -0.04 2.09 2.10 3iv6A1 GLU 124 HB3 -0.27 0.09 -0.01 -0.04 1.99 1.75 3iv6A1 GLU 124 HG2 -0.08 0.06 0.05 -0.04 2.34 2.34 3iv6A1 GLU 124 HG3 -0.00 -0.05 0.04 -0.04 2.34 2.29 3iv6A1 ALA 125 H 0.06 0.64 -0.09 -0.55 8.40 8.46 3iv6A1 ALA 125 HA -0.10 -0.00 0.39 -0.75 4.34 3.87 3iv6A1 ALA 125 HB3 0.22 0.02 0.05 -0.04 1.41 1.66 3iv6A1 ARG 126 H -0.07 0.44 -0.21 -0.55 8.46 8.07 3iv6A1 ARG 126 HA -0.08 0.07 0.43 -0.75 4.34 4.01 3iv6A1 ARG 126 HB2 -0.14 0.04 0.15 -0.04 1.90 1.91 3iv6A1 ARG 126 HB3 -0.11 -0.05 -0.04 -0.04 1.80 1.56 3iv6A1 ARG 126 HG2 -0.21 0.08 0.06 -0.04 1.67 1.56 3iv6A1 ARG 126 HG3 -0.14 0.15 0.07 -0.04 1.67 1.70 3iv6A1 ARG 126 HD2 -0.31 -0.05 -0.00 -0.04 3.22 2.82 3iv6A1 ARG 126 HD3 -0.79 -0.09 0.01 -0.04 3.22 2.31 3iv6A1 ARG 127 H -0.12 0.39 -0.09 -0.55 8.46 8.09 3iv6A1 ARG 127 HA -0.07 0.00 0.37 -0.75 4.34 3.89 3iv6A1 ARG 127 HB2 -0.16 0.03 0.22 -0.04 1.90 1.96 3iv6A1 ARG 127 HB3 -0.12 0.12 0.05 -0.04 1.80 1.81 3iv6A1 ARG 127 HG2 -0.06 -0.03 0.04 -0.04 1.67 1.58 3iv6A1 ARG 127 HG3 -0.08 -0.01 0.10 -0.04 1.67 1.64 3iv6A1 ARG 127 HD2 -0.07 0.26 0.08 -0.04 3.22 3.46 3iv6A1 ARG 127 HD3 -0.05 -0.09 0.02 -0.04 3.22 3.07 3iv6A1 ALA 128 H -0.27 0.49 -0.28 -0.55 8.40 7.80 3iv6A1 ALA 128 HA -0.15 0.24 0.33 -0.75 4.34 4.01 3iv6A1 ALA 128 HB3 -0.30 -0.03 -0.04 -0.04 1.41 1.00 3iv6A1 CYS 129 H -0.03 0.55 -0.08 -0.55 8.50 8.40 3iv6A1 CYS 129 HA 0.16 -0.04 0.29 -0.75 4.58 4.23 3iv6A1 CYS 129 HB2 -0.02 0.05 0.13 -0.04 2.97 3.10 3iv6A1 CYS 129 HB3 0.06 0.00 -0.01 -0.04 2.97 2.98 3iv6A1 LEU 130 H -0.00 0.35 -0.09 -0.55 8.37 8.08 3iv6A1 LEU 130 HA 0.03 0.04 0.51 -0.75 4.35 4.18 3iv6A1 LEU 130 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.64 3iv6A1 LEU 130 HB3 -0.03 0.12 0.07 -0.04 1.64 1.76 3iv6A1 LEU 130 HG -0.01 -0.06 -0.10 -0.04 1.64 1.42 3iv6A1 LEU 130 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 3iv6A1 LEU 130 HD23 -0.02 0.03 -0.00 -0.04 0.89 0.86 3iv6A1 GLY 131 H -0.03 0.55 -0.19 -0.55 8.43 8.21 3iv6A1 GLY 131 HA2 -0.04 -0.13 0.32 -0.51 4.01 3.66 3iv6A1 GLY 131 HA3 -0.05 0.16 0.32 -0.51 4.01 3.94 3iv6A1 LEU 133 HA 0.01 -0.09 0.28 -0.75 4.35 3.79 3iv6A1 LEU 133 HB2 0.07 0.11 0.17 -0.04 1.64 1.95 3iv6A1 LEU 133 HB3 0.05 -0.02 -0.05 -0.04 1.64 1.58 3iv6A1 LEU 133 HG 0.26 0.04 0.02 -0.04 1.64 1.92 3iv6A1 LEU 133 HD13 0.18 -0.02 -0.11 -0.04 0.93 0.93 3iv6A1 LEU 133 HD23 0.08 -0.03 -0.07 -0.04 0.89 0.83 3iv6A1 SER 134 H 0.02 0.75 -0.78 -0.55 8.46 7.90 3iv6A1 SER 134 HA 0.01 -0.00 0.49 -0.75 4.49 4.24 3iv6A1 SER 134 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 3iv6A1 SER 134 HB3 -0.01 0.13 0.15 -0.04 3.93 4.16 3iv6A1 LEU 135 H 0.02 0.57 0.30 -0.55 8.37 8.72 3iv6A1 LEU 135 HA 0.14 0.13 0.45 -0.75 4.35 4.32 3iv6A1 LEU 135 HB2 0.06 0.03 0.02 -0.04 1.64 1.71 3iv6A1 LEU 135 HB3 0.23 -0.06 -0.06 -0.04 1.64 1.71 3iv6A1 LEU 135 HG -0.05 0.35 0.09 -0.04 1.64 1.98 3iv6A1 LEU 135 HD13 -0.12 -0.04 -0.08 -0.04 0.93 0.65 3iv6A1 LEU 135 HD23 -0.02 -0.03 -0.08 -0.04 0.89 0.72 3iv6A1 VAL 136 H 0.05 0.25 -0.30 -0.55 8.24 7.69 3iv6A1 VAL 136 HA 0.12 0.17 0.14 -0.75 4.13 3.80 3iv6A1 VAL 136 HB -0.05 -0.08 -0.20 -0.04 2.12 1.75 3iv6A1 VAL 136 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.60 3iv6A1 VAL 136 HG23 -0.03 0.04 -0.22 -0.04 0.95 0.70 3iv6A1 GLY 137 H 0.03 0.20 -0.42 -0.55 8.43 7.70 3iv6A1 GLY 137 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 3iv6A1 GLY 137 HA3 -0.00 -0.03 0.63 -0.51 4.01 4.09 3iv6A1 SER 138 H -0.03 0.18 0.33 -0.55 8.46 8.39 3iv6A1 SER 138 HA -0.02 0.27 0.88 -0.75 4.49 4.87 3iv6A1 SER 138 HB2 -0.03 -0.07 0.23 -0.04 3.95 4.05 3iv6A1 SER 138 HB3 -0.02 -0.06 0.11 -0.04 3.93 3.92 3iv6A1 GLY 139 H -0.06 0.40 -0.40 -0.55 8.43 7.83 3iv6A1 GLY 139 HA2 -0.19 0.00 0.64 -0.51 4.01 3.95 3iv6A1 GLY 139 HA3 -0.17 0.18 0.45 -0.51 4.01 3.96 3iv6A1 THR 140 H -0.40 0.65 0.39 -0.55 8.28 8.38 3iv6A1 THR 140 HA -0.11 0.24 0.98 -0.75 4.39 4.75 3iv6A1 THR 140 HB 0.02 -0.02 0.11 -0.04 4.32 4.39 3iv6A1 THR 140 HG23 0.08 -0.01 -0.10 -0.04 1.22 1.14 3iv6A1 VAL 141 H -0.28 0.70 0.43 -0.55 8.24 8.55 3iv6A1 VAL 141 HA -0.11 0.15 1.09 -0.75 4.13 4.50 3iv6A1 VAL 141 HB -1.44 -0.04 0.19 -0.04 2.12 0.79 3iv6A1 VAL 141 HG13 -0.28 -0.02 -0.14 -0.04 0.97 0.49 3iv6A1 VAL 141 HG23 -0.25 0.03 -0.06 -0.04 0.95 0.63 3iv6A1 ARG 142 H 0.05 0.79 0.37 -0.55 8.46 9.12 3iv6A1 ARG 142 HA 0.07 0.27 1.01 -0.75 4.34 4.94 3iv6A1 ARG 142 HB2 0.20 -0.01 0.21 -0.04 1.90 2.25 3iv6A1 ARG 142 HB3 0.04 -0.07 0.02 -0.04 1.80 1.76 3iv6A1 ARG 142 HG2 0.05 -0.03 -0.08 -0.04 1.67 1.58 3iv6A1 ARG 142 HG3 0.14 -0.04 -0.35 -0.04 1.67 1.38 3iv6A1 ARG 142 HD2 0.06 0.09 -0.04 -0.04 3.22 3.29 3iv6A1 ARG 142 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 3iv6A1 ALA 143 H 0.24 0.78 0.28 -0.55 8.40 9.15 3iv6A1 ALA 143 HA 0.26 0.25 1.16 -0.75 4.34 5.26 3iv6A1 ALA 143 HB3 0.26 -0.00 -0.00 -0.04 1.41 1.63 3iv6A1 SER 144 H 0.33 0.44 0.40 -0.55 8.46 9.09 3iv6A1 SER 144 HA 0.20 0.19 0.89 -0.75 4.49 5.01 3iv6A1 SER 144 HB2 0.14 0.07 -0.02 -0.04 3.95 4.10 3iv6A1 SER 144 HB3 0.17 0.08 0.06 -0.04 3.93 4.20 3iv6A1 VAL 145 H 0.22 0.33 0.22 -0.55 8.24 8.46 3iv6A1 VAL 145 HA 0.10 0.01 0.93 -0.75 4.13 4.42 3iv6A1 VAL 145 HB 0.14 0.01 -0.00 -0.04 2.12 2.23 3iv6A1 VAL 145 HG13 -0.05 0.04 -0.15 -0.04 0.97 0.77 3iv6A1 VAL 145 HG23 -0.10 0.01 -0.28 -0.04 0.95 0.55 3iv6A1 LYS 146 H 0.14 0.07 0.11 -0.55 8.42 8.18 3iv6A1 LYS 146 HA 0.05 0.14 0.65 -0.75 4.32 4.41 3iv6A1 LYS 146 HB2 0.11 -0.09 0.11 -0.04 1.87 1.96 3iv6A1 LYS 146 HB3 -0.01 -0.00 0.01 -0.04 1.79 1.75 3iv6A1 LYS 146 HG2 -0.07 0.27 0.03 -0.04 1.46 1.65 3iv6A1 LYS 146 HG3 -0.02 -0.06 -0.00 -0.04 1.46 1.33 3iv6A1 LYS 146 HD2 -0.34 -0.06 -0.03 -0.04 1.69 1.22 3iv6A1 LYS 146 HD3 -0.95 -0.09 -0.06 -0.04 1.68 0.54 3iv6A1 LYS 146 HE2 -0.89 -0.18 -0.35 -0.04 2.99 1.53 3iv6A1 LYS 146 HE3 -0.35 0.03 -0.49 -0.04 2.99 2.14 3iv6A1 LEU 147 H 0.02 0.54 0.30 -0.55 8.37 8.68 3iv6A1 LEU 147 HA 0.10 0.27 0.90 -0.75 4.35 4.87 3iv6A1 LEU 147 HB2 0.04 0.07 0.16 -0.04 1.64 1.87 3iv6A1 LEU 147 HB3 0.06 -0.20 0.11 -0.04 1.64 1.56 3iv6A1 LEU 147 HG 0.11 0.18 -0.05 -0.04 1.64 1.84 3iv6A1 LEU 147 HD13 0.09 -0.05 -0.04 -0.04 0.93 0.89 3iv6A1 LEU 147 HD23 0.16 -0.06 -0.45 -0.04 0.89 0.51 3iv6A1 GLY 148 H -0.00 0.61 0.35 -0.55 8.43 8.84 3iv6A1 GLY 148 HA2 -0.22 -0.06 0.28 -0.51 4.01 3.50 3iv6A1 GLY 148 HA3 -0.07 0.06 0.57 -0.51 4.01 4.06 3iv6A1 PHE 149 H 0.01 0.08 0.13 -0.55 8.34 8.00 3iv6A1 PHE 149 HA 0.21 0.09 0.47 -0.75 4.62 4.64 3iv6A1 PHE 149 HB2 0.07 -0.00 0.05 -0.04 3.15 3.22 3iv6A1 PHE 149 HB3 0.11 0.00 0.02 -0.04 3.06 3.16 3iv6A1 PHE 149 HD2 0.20 0.01 -0.02 -0.04 7.28 7.43 3iv6A1 PHE 149 HE2 0.13 0.02 -0.06 -0.04 7.38 7.43 3iv6A1 PHE 149 HZ 0.15 0.02 -0.07 -0.04 7.32 7.37 3iv6A1 TYR 150 H 0.57 0.10 0.13 -0.55 8.29 8.55 3iv6A1 TYR 150 HA 0.13 0.24 0.68 -0.75 4.56 4.85 3iv6A1 TYR 150 HB2 0.11 -0.04 0.08 -0.04 3.06 3.18 3iv6A1 TYR 150 HB3 0.09 -0.11 0.07 -0.04 2.98 3.00 3iv6A1 TYR 150 HD2 0.18 -0.06 0.03 -0.04 7.15 7.26 3iv6A1 TYR 150 HE2 0.19 0.05 -0.01 -0.04 6.85 7.04 3iv6A1 ASP 151 H 0.16 0.23 0.13 -0.55 8.40 8.38 3iv6A1 ASP 151 HA 0.05 0.11 0.44 -0.75 4.63 4.47 3iv6A1 ASP 151 HB2 0.08 -0.02 0.14 -0.04 2.71 2.87 3iv6A1 ASP 151 HB3 0.03 0.06 0.03 -0.04 2.70 2.78 3iv6A1 ILE 152 H 0.08 0.11 -0.13 -0.55 8.25 7.76 3iv6A1 ILE 152 HA -0.10 0.22 0.35 -0.75 4.18 3.90 3iv6A1 ILE 152 HB -0.10 0.01 0.04 -0.04 1.89 1.79 3iv6A1 ILE 152 HG12 -0.31 -0.05 -0.21 -0.04 1.49 0.88 3iv6A1 ILE 152 HG13 -0.24 0.19 -0.11 -0.04 1.21 1.00 3iv6A1 ILE 152 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.61 3iv6A1 ILE 152 HD13 -0.77 -0.01 -0.13 -0.04 0.88 -0.07 3iv6A1 ASP 153 H 0.04 0.29 -0.73 -0.55 8.40 7.46 3iv6A1 ASP 153 HA -0.40 0.07 0.33 -0.75 4.63 3.87 3iv6A1 ASP 153 HB2 0.16 0.20 0.11 -0.04 2.71 3.15 3iv6A1 ASP 153 HB3 -0.09 0.00 -0.03 -0.04 2.70 2.53 3iv6A1 LEU 154 H -0.07 0.40 -0.09 -0.55 8.37 8.07 3iv6A1 LEU 154 HA -0.20 -0.01 0.42 -0.75 4.35 3.80 3iv6A1 LEU 154 HB2 -0.07 0.18 0.16 -0.04 1.64 1.87 3iv6A1 LEU 154 HB3 -0.09 -0.03 0.05 -0.04 1.64 1.53 3iv6A1 LEU 154 HG 0.02 0.09 0.03 -0.04 1.64 1.74 3iv6A1 LEU 154 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 3iv6A1 LEU 154 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.78 3iv6A1 LYS 155 H -0.18 0.36 -0.17 -0.55 8.42 7.88 3iv6A1 LYS 155 HA -0.54 0.01 0.57 -0.75 4.32 3.61 3iv6A1 LYS 155 HB2 -0.22 0.11 0.10 -0.04 1.87 1.81 3iv6A1 LYS 155 HB3 -0.51 0.00 0.05 -0.04 1.79 1.29 3iv6A1 LYS 155 HG2 -0.18 -0.08 0.02 -0.04 1.46 1.18 3iv6A1 LYS 155 HG3 -0.12 0.14 0.00 -0.04 1.46 1.44 3iv6A1 LYS 155 HD2 -0.07 -0.01 -0.01 -0.04 1.69 1.55 3iv6A1 LYS 155 HD3 -0.12 0.11 0.03 -0.04 1.68 1.66 3iv6A1 LYS 155 HE2 -0.74 -0.06 0.03 -0.04 2.99 2.19 3iv6A1 LYS 155 HE3 -0.21 -0.05 -0.06 -0.04 2.99 2.63 3iv6A1 LEU 156 H -0.21 0.48 -0.31 -0.55 8.37 7.80 3iv6A1 LEU 156 HA -0.03 0.01 0.28 -0.75 4.35 3.85 3iv6A1 LEU 156 HB2 -0.26 0.12 0.20 -0.04 1.64 1.66 3iv6A1 LEU 156 HB3 0.14 -0.07 -0.12 -0.04 1.64 1.56 3iv6A1 LEU 156 HG -0.24 0.18 -0.03 -0.04 1.64 1.51 3iv6A1 LEU 156 HD13 -0.38 -0.04 -0.14 -0.04 0.93 0.34 3iv6A1 LEU 156 HD23 -0.23 -0.02 -0.16 -0.04 0.89 0.45 3iv6A1 ILE 157 H -0.15 0.69 -0.02 -0.55 8.25 8.22 3iv6A1 ILE 157 HA -0.06 0.00 0.43 -0.75 4.18 3.80 3iv6A1 ILE 157 HB -0.18 0.07 0.09 -0.04 1.89 1.84 3iv6A1 ILE 157 HG12 -0.35 0.29 -0.03 -0.04 1.49 1.36 3iv6A1 ILE 157 HG13 -0.50 -0.05 -0.05 -0.04 1.21 0.57 3iv6A1 ILE 157 HG23 -0.13 -0.02 -0.07 -0.04 0.93 0.67 3iv6A1 ILE 157 HD13 -0.50 -0.03 -0.09 -0.04 0.88 0.22 3iv6A1 GLU 158 H -0.15 0.53 -0.20 -0.55 8.60 8.23 3iv6A1 GLU 158 HA -0.01 -0.01 0.34 -0.75 4.29 3.85 3iv6A1 GLU 158 HB2 -0.12 0.01 0.13 -0.04 2.09 2.07 3iv6A1 GLU 158 HB3 -0.36 0.12 0.25 -0.04 1.99 1.96 3iv6A1 GLU 158 HG2 0.28 0.01 -0.16 -0.04 2.34 2.44 3iv6A1 GLU 158 HG3 0.07 -0.06 -0.00 -0.04 2.34 2.31 3iv6A1 TYR 159 H -0.08 0.77 0.03 -0.55 8.29 8.46 3iv6A1 TYR 159 HA 0.02 0.00 0.30 -0.75 4.56 4.12 3iv6A1 TYR 159 HB2 0.00 0.14 0.02 -0.04 3.06 3.18 3iv6A1 TYR 159 HB3 0.00 -0.06 0.10 -0.04 2.98 2.99 3iv6A1 TYR 159 HD2 -0.02 -0.06 -0.21 -0.04 7.15 6.82 3iv6A1 TYR 159 HE2 -0.02 0.13 -0.03 -0.04 6.85 6.89 3iv6A1 GLY 160 H 0.15 0.33 -0.68 -0.55 8.43 7.68 3iv6A1 GLY 160 HA2 0.23 0.11 0.83 -0.51 4.01 4.67 3iv6A1 GLY 160 HA3 0.34 0.14 0.26 -0.51 4.01 4.24 3iv6A1 GLU 161 H 0.08 0.54 0.04 -0.55 8.60 8.71 3iv6A1 GLU 161 HA 0.02 -0.01 0.74 -0.75 4.29 4.29 3iv6A1 GLU 161 HB2 0.01 0.24 0.24 -0.04 2.09 2.55 3iv6A1 GLU 161 HB3 0.04 0.08 0.26 -0.04 1.99 2.32 3iv6A1 GLU 161 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 3iv6A1 GLU 161 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.28 3iv6A1 GLN 162 H 0.08 0.55 0.15 -0.55 8.47 8.71 3iv6A1 GLN 162 HA 0.04 0.05 0.39 -0.75 4.36 4.09 3iv6A1 GLN 162 HB2 0.08 0.02 0.03 -0.04 2.15 2.24 3iv6A1 GLN 162 HB3 0.03 0.01 0.00 -0.04 2.02 2.02 3iv6A1 GLN 162 HG2 0.04 -0.02 0.05 -0.04 2.40 2.44 3iv6A1 GLN 162 HG3 0.08 0.07 0.10 -0.04 2.39 2.60 3iv6A1 GLN 162 HE21 0.10 -0.01 -0.03 -0.04 6.97 6.99 3iv6A1 GLN 162 HE22 0.07 -0.01 -0.01 -0.04 7.69 7.70 3iv6A1 SER 163 H 0.07 -0.03 -0.90 -0.55 8.46 7.06 3iv6A1 SER 163 HA 0.04 0.15 0.62 -0.75 4.49 4.55 3iv6A1 SER 163 HB2 0.07 0.19 0.07 -0.04 3.95 4.24 3iv6A1 SER 163 HB3 0.11 -0.10 0.06 -0.04 3.93 3.95 3iv6A1 GLY 164 H 0.04 0.31 -0.42 -0.55 8.43 7.82 3iv6A1 GLY 164 HA2 0.02 -0.02 0.43 -0.51 4.01 3.93 3iv6A1 GLY 164 HA3 0.02 0.06 0.50 -0.51 4.01 4.08 3iv6A1 THR 165 H 0.07 0.26 -0.19 -0.55 8.28 7.87 3iv6A1 THR 165 HA 0.04 0.22 0.86 -0.75 4.39 4.74 3iv6A1 THR 165 HB 0.23 -0.03 0.11 -0.04 4.32 4.60 3iv6A1 THR 165 HG23 0.08 0.03 -0.01 -0.04 1.22 1.27 3iv6A1 LEU 166 H -0.04 0.25 -0.13 -0.55 8.37 7.91 3iv6A1 LEU 166 HA -0.69 0.04 0.11 -0.75 4.35 3.05 3iv6A1 LEU 166 HB2 -0.06 0.03 -0.26 -0.04 1.64 1.31 3iv6A1 LEU 166 HB3 -0.07 -0.03 0.03 -0.04 1.64 1.53 3iv6A1 LEU 166 HG -0.05 0.03 -0.26 -0.04 1.64 1.32 3iv6A1 LEU 166 HD13 -0.31 0.00 -0.07 -0.04 0.93 0.51 3iv6A1 LEU 166 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 3iv6A1 ALA 167 H -0.10 0.12 -0.16 -0.55 8.40 7.72 3iv6A1 ALA 167 HA -0.12 0.21 0.51 -0.75 4.34 4.18 3iv6A1 ALA 167 HB3 -0.06 0.01 0.07 -0.04 1.41 1.38 3iv6A1 LYS 168 H -0.10 0.50 -0.37 -0.55 8.42 7.90 3iv6A1 LYS 168 HA 0.00 0.02 0.44 -0.75 4.32 4.03 3iv6A1 LYS 168 HB2 0.03 -0.09 0.11 -0.04 1.87 1.89 3iv6A1 LYS 168 HB3 0.10 0.24 0.18 -0.04 1.79 2.26 3iv6A1 LYS 168 HG2 0.11 0.06 -0.07 -0.04 1.46 1.53 3iv6A1 LYS 168 HG3 0.05 -0.08 0.10 -0.04 1.46 1.48 3iv6A1 LYS 168 HD2 0.05 -0.06 0.05 -0.04 1.69 1.68 3iv6A1 LYS 168 HD3 0.11 0.01 0.06 -0.04 1.68 1.82 3iv6A1 LYS 168 HE2 0.04 -0.08 0.01 -0.04 2.99 2.92 3iv6A1 LYS 168 HE3 0.07 0.27 0.07 -0.04 2.99 3.36 3iv6A1 PHE 169 H -0.34 0.31 -0.20 -0.55 8.34 7.56 3iv6A1 PHE 169 HA 0.08 0.16 0.84 -0.75 4.62 4.94 3iv6A1 PHE 169 HB2 0.11 0.16 0.10 -0.04 3.15 3.48 3iv6A1 PHE 169 HB3 0.05 0.12 -0.62 -0.04 3.06 2.57 3iv6A1 PHE 169 HD2 0.22 0.01 -0.18 -0.04 7.28 7.28 3iv6A1 PHE 169 HE2 0.16 -0.05 -0.16 -0.04 7.38 7.29 3iv6A1 PHE 169 HZ 0.07 0.13 -0.09 -0.04 7.32 7.40 3iv6A1 PHE 170 H -0.20 0.37 0.03 -0.55 8.34 7.99 3iv6A1 PHE 170 HA -0.21 0.31 0.90 -0.75 4.62 4.87 3iv6A1 PHE 170 HB2 -0.13 -0.01 -0.14 -0.04 3.15 2.83 3iv6A1 PHE 170 HB3 -0.39 0.07 0.02 -0.04 3.06 2.72 3iv6A1 PHE 170 HD2 -0.91 0.03 -0.28 -0.04 7.28 6.08 3iv6A1 PHE 170 HE2 -0.25 0.01 -0.19 -0.04 7.38 6.91 3iv6A1 PHE 170 HZ 0.07 0.01 -0.11 -0.04 7.32 7.25 3iv6A1 ASP 171 H -0.55 0.61 0.18 -0.55 8.40 8.09 3iv6A1 ASP 171 HA -0.38 0.24 0.80 -0.75 4.63 4.53 3iv6A1 ASP 171 HB2 -0.20 0.13 0.01 -0.04 2.71 2.61 3iv6A1 ASP 171 HB3 -0.28 -0.08 0.21 -0.04 2.70 2.51 3iv6A1 PRO 172 HA -0.58 0.07 0.36 -0.51 4.44 3.78 3iv6A1 PRO 172 HB2 -0.12 0.05 -0.05 -0.04 2.28 2.13 3iv6A1 PRO 172 HB3 -0.05 0.04 0.05 -0.04 2.02 2.03 3iv6A1 PRO 172 HG2 -0.12 0.05 0.07 -0.04 2.03 1.99 3iv6A1 PRO 172 HG3 -0.19 0.08 0.00 -0.04 2.03 1.89 3iv6A1 PRO 172 HD2 -0.24 0.05 0.24 -0.04 3.68 3.69 3iv6A1 PRO 172 HD3 -0.37 0.50 0.44 -0.04 3.65 4.17 3iv6A1 SER 173 H -0.22 0.11 -0.20 -0.55 8.46 7.61 3iv6A1 SER 173 HA -0.09 0.09 0.39 -0.75 4.49 4.12 3iv6A1 SER 173 HB2 -0.08 0.05 0.03 -0.04 3.95 3.91 3iv6A1 SER 173 HB3 -0.11 0.01 0.09 -0.04 3.93 3.88 3iv6A1 ASP 174 H -0.19 0.05 -0.19 -0.55 8.40 7.53 3iv6A1 ASP 174 HA -0.10 0.26 0.76 -0.75 4.63 4.80 3iv6A1 ASP 174 HB2 -0.12 0.02 0.16 -0.04 2.71 2.73 3iv6A1 ASP 174 HB3 -0.09 0.03 -0.06 -0.04 2.70 2.54 3iv6A1 LYS 175 H -0.29 0.15 -0.05 -0.55 8.42 7.68 3iv6A1 LYS 175 HA -0.31 0.04 0.27 -0.75 4.32 3.56 3iv6A1 LYS 175 HB2 -0.06 0.27 0.07 -0.04 1.87 2.12 3iv6A1 LYS 175 HB3 0.24 -0.07 0.11 -0.04 1.79 2.03 3iv6A1 LYS 175 HG2 0.20 -0.00 -0.05 -0.04 1.46 1.57 3iv6A1 LYS 175 HG3 -0.04 -0.00 -0.35 -0.04 1.46 1.03 3iv6A1 LYS 175 HD2 -0.12 -0.06 -0.13 -0.04 1.69 1.34 3iv6A1 LYS 175 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 3iv6A1 LYS 175 HE2 -0.05 0.04 -0.13 -0.04 2.99 2.81 3iv6A1 LYS 175 HE3 -0.10 0.25 -0.13 -0.04 2.99 2.97 3iv6A1 THR 176 H -0.35 0.21 0.11 -0.55 8.28 7.71 3iv6A1 THR 176 HA -0.05 0.39 1.17 -0.75 4.39 5.15 3iv6A1 THR 176 HB -0.15 -0.08 0.05 -0.04 4.32 4.10 3iv6A1 THR 176 HG23 -0.06 0.01 -0.29 -0.04 1.22 0.84 3iv6A1 PHE 177 H 0.16 0.73 0.37 -0.55 8.34 9.05 3iv6A1 PHE 177 HA 0.19 0.31 1.07 -0.75 4.62 5.44 3iv6A1 PHE 177 HB2 -0.25 0.04 0.17 -0.04 3.15 3.07 3iv6A1 PHE 177 HB3 -0.48 -0.03 -0.05 -0.04 3.06 2.46 3iv6A1 PHE 177 HD2 0.34 0.10 -0.06 -0.04 7.28 7.61 3iv6A1 PHE 177 HE2 0.09 -0.02 -0.12 -0.04 7.38 7.29 3iv6A1 PHE 177 HZ -0.65 -0.02 -0.09 -0.04 7.32 6.51 3iv6A1 HIS 178 H 0.30 0.90 0.28 -0.55 8.41 9.35 3iv6A1 HIS 178 HA -0.16 0.25 0.87 -0.75 4.63 4.84 3iv6A1 HIS 178 HB2 0.03 0.01 0.02 -0.04 3.26 3.28 3iv6A1 HIS 178 HB3 0.11 -0.01 0.20 -0.04 3.20 3.45 3iv6A1 HIS 178 HD2 0.03 -0.03 -0.19 -0.04 6.97 6.73 3iv6A1 HIS 178 HE1 0.03 0.02 -0.05 -0.04 7.75 7.70 3iv6A1 PHE 179 H -0.10 0.52 0.07 -0.55 8.34 8.27 3iv6A1 PHE 179 HA -0.05 0.04 0.16 -0.75 4.62 4.02 3iv6A1 PHE 179 HB2 0.08 0.19 -0.02 -0.04 3.15 3.36 3iv6A1 PHE 179 HB3 -0.03 -0.06 -0.09 -0.04 3.06 2.84 3iv6A1 PHE 179 HD2 -0.05 0.07 -0.05 -0.04 7.28 7.21 3iv6A1 PHE 179 HE2 -0.16 0.02 -0.14 -0.04 7.38 7.06 3iv6A1 PHE 179 HZ 0.03 0.01 -0.07 -0.04 7.32 7.26 3iv6A1 ARG 180 H 0.25 0.24 0.01 -0.55 8.46 8.40 3iv6A1 ARG 180 HA 0.03 0.04 0.43 -0.75 4.34 4.08 3iv6A1 ARG 180 HB2 0.11 0.21 0.27 -0.04 1.90 2.45 3iv6A1 ARG 180 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.78 3iv6A1 ARG 180 HG2 -0.04 -0.02 0.15 -0.04 1.67 1.72 3iv6A1 ARG 180 HG3 0.02 -0.04 0.14 -0.04 1.67 1.74 3iv6A1 ARG 180 HD2 0.08 0.21 0.07 -0.04 3.22 3.54 3iv6A1 ARG 180 HD3 0.04 -0.03 0.02 -0.04 3.22 3.21 3iv6A1 GLU 181 H -0.06 0.19 -1.10 -0.55 8.60 7.08 3iv6A1 GLU 181 HA -0.08 0.17 0.85 -0.75 4.29 4.48 3iv6A1 GLU 181 HB2 -0.15 0.10 -0.04 -0.04 2.09 1.96 3iv6A1 GLU 181 HB3 -0.01 0.09 0.03 -0.04 1.99 2.06 3iv6A1 GLU 181 HG2 -0.49 -0.02 -0.46 -0.04 2.34 1.33 3iv6A1 GLU 181 HG3 -0.91 -0.03 -0.11 -0.04 2.34 1.26 3iv6A1 ALA 182 H -0.19 0.36 0.13 -0.55 8.40 8.15 3iv6A1 ALA 182 HA -0.08 0.17 0.73 -0.75 4.34 4.40 3iv6A1 ALA 182 HB3 -1.27 0.01 0.04 -0.04 1.41 0.15 3iv6A1 GLY 183 H -0.08 0.16 -0.33 -0.55 8.43 7.64 3iv6A1 GLY 183 HA2 -0.04 0.09 0.23 -0.51 4.01 3.79 3iv6A1 GLY 183 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 3iv6A1 ASP 184 H -0.01 0.22 0.24 -0.55 8.40 8.30 3iv6A1 ASP 184 HA -0.03 0.02 0.15 -0.75 4.63 4.01 3iv6A1 ASP 184 HB2 -0.01 0.00 0.12 -0.04 2.71 2.78 3iv6A1 ASP 184 HB3 -0.00 0.06 0.11 -0.04 2.70 2.83 3iv6A1 VAL 185 H -0.04 0.50 -0.26 -0.55 8.24 7.90 3iv6A1 VAL 185 HA 0.02 0.08 0.39 -0.75 4.13 3.86 3iv6A1 VAL 185 HB -0.16 -0.00 -0.05 -0.04 2.12 1.87 3iv6A1 VAL 185 HG13 0.12 -0.01 -0.27 -0.04 0.97 0.77 3iv6A1 VAL 185 HG23 0.12 0.02 0.03 -0.04 0.95 1.09 3iv6A1 LEU 186 H -0.13 0.35 -0.44 -0.55 8.37 7.60 3iv6A1 LEU 186 HA -0.18 0.02 0.27 -0.75 4.35 3.71 3iv6A1 LEU 186 HB2 -0.14 0.04 0.01 -0.04 1.64 1.51 3iv6A1 LEU 186 HB3 -0.09 0.05 0.03 -0.04 1.64 1.60 3iv6A1 LEU 186 HG -0.17 -0.03 -0.22 -0.04 1.64 1.18 3iv6A1 LEU 186 HD13 -0.33 -0.01 -0.07 -0.04 0.93 0.48 3iv6A1 LEU 186 HD23 0.00 0.01 -0.17 -0.04 0.89 0.69 3iv6A1 ASP 187 H -0.06 0.25 -0.20 -0.55 8.40 7.84 3iv6A1 ASP 187 HA -0.04 -0.02 0.33 -0.75 4.63 4.14 3iv6A1 ASP 187 HB2 -0.03 0.16 0.05 -0.04 2.71 2.85 3iv6A1 ASP 187 HB3 -0.02 -0.02 -0.00 -0.04 2.70 2.61 3iv6A1 ARG 188 H -0.01 0.28 -0.49 -0.55 8.46 7.69 3iv6A1 ARG 188 HA 0.00 0.02 0.27 -0.75 4.34 3.88 3iv6A1 ARG 188 HB2 -0.04 0.00 0.09 -0.04 1.90 1.90 3iv6A1 ARG 188 HB3 0.11 0.10 0.05 -0.04 1.80 2.01 3iv6A1 ARG 188 HG2 -0.51 -0.02 -0.02 -0.04 1.67 1.08 3iv6A1 ARG 188 HG3 -0.13 -0.01 0.09 -0.04 1.67 1.58 3iv6A1 ARG 188 HD2 -0.23 -0.03 0.01 -0.04 3.22 2.93 3iv6A1 ARG 188 HD3 -0.18 0.02 0.00 -0.04 3.22 3.03 3iv6A1 ALA 189 H -0.01 0.44 -0.36 -0.55 8.40 7.93 3iv6A1 ALA 189 HA 0.04 0.07 0.43 -0.75 4.34 4.13 3iv6A1 ALA 189 HB3 -0.11 -0.02 -0.10 -0.04 1.41 1.14 3iv6A1 LEU 190 H -0.07 0.30 -0.19 -0.55 8.37 7.86 3iv6A1 LEU 190 HA -0.18 -0.11 0.29 -0.75 4.35 3.59 3iv6A1 LEU 190 HB2 -0.04 0.16 0.09 -0.04 1.64 1.81 3iv6A1 LEU 190 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.48 3iv6A1 LEU 190 HG -0.14 0.17 -0.07 -0.04 1.64 1.56 3iv6A1 LEU 190 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.85 3iv6A1 LEU 190 HD23 -0.22 -0.02 -0.10 -0.04 0.89 0.51 3iv6A1 VAL 191 H -0.02 0.03 0.16 -0.55 8.24 7.87 3iv6A1 VAL 191 HA 0.02 0.27 0.91 -0.75 4.13 4.57 3iv6A1 VAL 191 HB 0.03 0.04 0.11 -0.04 2.12 2.26 3iv6A1 VAL 191 HG13 -0.02 0.05 -0.13 -0.04 0.97 0.83 3iv6A1 VAL 191 HG23 0.07 -0.04 -0.11 -0.04 0.95 0.83 3iv6A1 PRO 192 HA 0.06 0.08 0.30 -0.51 4.44 4.36 3iv6A1 PRO 192 HB2 0.02 -0.05 0.14 -0.04 2.28 2.35 3iv6A1 PRO 192 HB3 0.02 0.12 0.06 -0.04 2.02 2.19 3iv6A1 PRO 192 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 3iv6A1 PRO 192 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 3iv6A1 PRO 192 HD2 0.03 0.06 0.20 -0.04 3.68 3.94 3iv6A1 PRO 192 HD3 0.02 0.22 0.21 -0.04 3.65 4.06 3iv6A1 HIS 193 H 0.14 0.27 0.04 -0.55 8.41 8.32 3iv6A1 HIS 193 HA 0.05 0.12 0.89 -0.75 4.63 4.93 3iv6A1 HIS 193 HB2 0.15 0.09 0.04 -0.04 3.26 3.51 3iv6A1 HIS 193 HB3 0.01 0.00 0.24 -0.04 3.20 3.41 3iv6A1 HIS 193 HD2 0.34 0.03 0.01 -0.04 6.97 7.30 3iv6A1 HIS 193 HE1 -0.56 0.13 0.06 -0.04 7.75 7.33 3iv6A1 GLY 194 H -0.06 0.15 -0.11 -0.55 8.43 7.86 3iv6A1 GLY 194 HA2 -0.04 -0.01 0.22 -0.51 4.01 3.67 3iv6A1 GLY 194 HA3 -0.03 0.25 0.26 -0.51 4.01 3.98 3iv6A1 LEU 195 H -0.02 0.75 0.32 -0.55 8.37 8.87 3iv6A1 LEU 195 HA -0.01 0.21 0.95 -0.75 4.35 4.75 3iv6A1 LEU 195 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.65 3iv6A1 LEU 195 HB3 -0.02 -0.04 0.16 -0.04 1.64 1.70 3iv6A1 LEU 195 HG -0.02 0.03 -0.06 -0.04 1.64 1.54 3iv6A1 LEU 195 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.89 3iv6A1 LEU 195 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 3iv6A1 ILE 196 H -0.02 0.34 -0.00 -0.55 8.25 8.02 3iv6A1 ILE 196 HA -0.08 0.05 0.65 -0.75 4.18 4.04 3iv6A1 ILE 196 HB -0.12 0.01 0.05 -0.04 1.89 1.80 3iv6A1 ILE 196 HG12 -0.18 -0.02 -0.07 -0.04 1.49 1.19 3iv6A1 ILE 196 HG13 -0.09 0.04 -0.08 -0.04 1.21 1.04 3iv6A1 ILE 196 HG23 -0.20 0.02 -0.05 -0.04 0.93 0.65 3iv6A1 ILE 196 HD13 -0.38 -0.00 -0.08 -0.04 0.88 0.38 3iv6A1 ASP 197 H -0.06 0.08 0.15 -0.55 8.40 8.02 3iv6A1 ASP 197 HA -0.02 0.19 0.35 -0.75 4.63 4.40 3iv6A1 ASP 197 HB2 -0.02 -0.04 0.12 -0.04 2.71 2.72 3iv6A1 ASP 197 HB3 -0.03 0.12 0.10 -0.04 2.70 2.85 3iv6A1 LYS 198 H -0.01 0.18 0.14 -0.55 8.42 8.17 3iv6A1 LYS 198 HA 0.01 0.08 0.28 -0.75 4.32 3.94 3iv6A1 LYS 198 HB2 -0.00 0.01 0.15 -0.04 1.87 1.99 3iv6A1 LYS 198 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.74 3iv6A1 LYS 198 HG2 -0.00 0.06 0.01 -0.04 1.46 1.49 3iv6A1 LYS 198 HG3 0.00 0.02 0.01 -0.04 1.46 1.46 3iv6A1 LYS 198 HD2 0.01 -0.11 -0.11 -0.04 1.69 1.44 3iv6A1 LYS 198 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 3iv6A1 LYS 198 HE2 0.01 0.08 -0.14 -0.04 2.99 2.90 3iv6A1 LYS 198 HE3 0.02 -0.02 -0.20 -0.04 2.99 2.74 3iv6A1 PRO 199 HA -0.00 0.07 0.40 -0.51 4.44 4.41 3iv6A1 PRO 199 HB2 -0.02 0.04 -0.03 -0.04 2.28 2.22 3iv6A1 PRO 199 HB3 -0.01 0.06 0.04 -0.04 2.02 2.08 3iv6A1 PRO 199 HG2 -0.02 0.07 0.03 -0.04 2.03 2.08 3iv6A1 PRO 199 HG3 -0.01 0.07 0.05 -0.04 2.03 2.10 3iv6A1 PRO 199 HD2 -0.02 0.01 -0.04 -0.04 3.68 3.59 3iv6A1 PRO 199 HD3 -0.01 0.12 0.12 -0.04 3.65 3.84 3iv6A1 THR 200 H -0.03 0.18 -0.41 -0.55 8.28 7.47 3iv6A1 THR 200 HA -0.04 0.09 0.40 -0.75 4.39 4.09 3iv6A1 THR 200 HB -0.10 0.04 0.05 -0.04 4.32 4.27 3iv6A1 THR 200 HG23 -0.18 0.01 -0.02 -0.04 1.22 1.00 3iv6A1 LEU 201 H 0.01 0.43 -0.16 -0.55 8.37 8.11 3iv6A1 LEU 201 HA 0.22 0.04 0.30 -0.75 4.35 4.15 3iv6A1 LEU 201 HB2 0.08 0.04 0.11 -0.04 1.64 1.83 3iv6A1 LEU 201 HB3 0.25 -0.03 -0.05 -0.04 1.64 1.77 3iv6A1 LEU 201 HG 0.01 0.14 -0.19 -0.04 1.64 1.56 3iv6A1 LEU 201 HD13 0.11 -0.01 -0.08 -0.04 0.93 0.91 3iv6A1 LEU 201 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.83 3iv6A1 LEU 202 H 0.06 0.55 0.00 -0.55 8.37 8.44 3iv6A1 LEU 202 HA 0.05 -0.02 0.27 -0.75 4.35 3.90 3iv6A1 LEU 202 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 3iv6A1 LEU 202 HB3 0.02 0.09 0.07 -0.04 1.64 1.78 3iv6A1 LEU 202 HG 0.01 -0.02 -0.18 -0.04 1.64 1.41 3iv6A1 LEU 202 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.79 3iv6A1 LEU 202 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 3iv6A1 GLU 203 H 0.05 0.44 -0.39 -0.55 8.60 8.15 3iv6A1 GLU 203 HA 0.04 -0.01 0.37 -0.75 4.29 3.94 3iv6A1 GLU 203 HB2 0.02 0.05 0.11 -0.04 2.09 2.22 3iv6A1 GLU 203 HB3 0.02 0.07 0.11 -0.04 1.99 2.16 3iv6A1 GLU 203 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 3iv6A1 GLU 203 HG3 0.02 0.00 -0.12 -0.04 2.34 2.19 3iv6A1 TRP 204 H 0.17 0.57 -0.01 -0.55 7.97 8.15 3iv6A1 TRP 204 HA -0.28 -0.00 0.52 -0.75 4.62 4.11 3iv6A1 TRP 204 HB2 -0.26 0.11 0.20 -0.04 3.23 3.24 3iv6A1 TRP 204 HB3 -0.28 0.16 0.23 -0.04 3.23 3.30 3iv6A1 TRP 204 HD1 -0.70 0.17 0.11 -0.04 7.22 6.76 3iv6A1 TRP 204 HE1 -2.53 -0.06 -0.08 -0.04 10.20 7.49 3iv6A1 TRP 204 HE3 -0.37 0.02 -0.02 -0.04 7.59 7.17 3iv6A1 TRP 204 HZ2 -0.40 -0.01 -0.04 -0.04 7.44 6.95 3iv6A1 TRP 204 HZ3 -0.40 -0.03 -0.03 -0.04 7.13 6.63 3iv6A1 TRP 204 HH2 -0.08 -0.01 -0.02 -0.04 7.19 7.03 3iv6A1 TYR 205 H 0.10 0.75 -0.13 -0.55 8.29 8.46 3iv6A1 TYR 205 HA -0.61 0.04 0.47 -0.75 4.56 3.71 3iv6A1 TYR 205 HB2 -0.20 0.10 0.03 -0.04 3.06 2.95 3iv6A1 TYR 205 HB3 -0.34 -0.08 -0.10 -0.04 2.98 2.42 3iv6A1 TYR 205 HD2 -1.07 0.02 -0.10 -0.04 7.15 5.96 3iv6A1 TYR 205 HE2 -0.55 -0.01 -0.07 -0.04 6.85 6.19 3iv6A1 ARG 206 H 0.05 0.62 -0.06 -0.55 8.46 8.51 3iv6A1 ARG 206 HA 0.13 -0.13 0.38 -0.75 4.34 3.96 3iv6A1 ARG 206 HB2 0.04 0.14 0.19 -0.04 1.90 2.23 3iv6A1 ARG 206 HB3 0.05 -0.04 0.04 -0.04 1.80 1.80 3iv6A1 ARG 206 HG2 0.04 -0.09 0.03 -0.04 1.67 1.60 3iv6A1 ARG 206 HG3 0.04 0.03 -0.00 -0.04 1.67 1.70 3iv6A1 ARG 206 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.09 3iv6A1 ARG 206 HD3 0.02 0.01 -0.17 -0.04 3.22 3.04 3iv6A1 ARG 207 H -0.01 0.61 -0.17 -0.55 8.46 8.34 3iv6A1 ARG 207 HA 0.04 0.04 0.51 -0.75 4.34 4.18 3iv6A1 ARG 207 HB2 -0.03 0.07 0.09 -0.04 1.90 1.99 3iv6A1 ARG 207 HB3 0.01 -0.09 0.05 -0.04 1.80 1.73 3iv6A1 ARG 207 HG2 0.02 -0.07 -0.04 -0.04 1.67 1.55 3iv6A1 ARG 207 HG3 0.02 0.33 0.03 -0.04 1.67 2.01 3iv6A1 ARG 207 HD2 0.01 0.02 -0.17 -0.04 3.22 3.04 3iv6A1 ARG 207 HD3 0.01 -0.08 -0.23 -0.04 3.22 2.88 3iv6A1 ARG 208 H -0.04 0.33 -0.57 -0.55 8.46 7.62 3iv6A1 ARG 208 HA -0.02 0.00 0.38 -0.75 4.34 3.95 3iv6A1 ARG 208 HB2 -0.36 0.16 0.24 -0.04 1.90 1.90 3iv6A1 ARG 208 HB3 -0.05 -0.03 -0.06 -0.04 1.80 1.62 3iv6A1 ARG 208 HG2 -0.26 -0.04 0.04 -0.04 1.67 1.37 3iv6A1 ARG 208 HG3 -0.65 -0.03 0.02 -0.04 1.67 0.97 3iv6A1 ARG 208 HD2 -2.30 -0.09 -0.09 -0.04 3.22 0.71 3iv6A1 ARG 208 HD3 -1.73 0.03 -0.21 -0.04 3.22 1.27 3iv6A1 GLY 209 H 0.16 0.16 -0.24 -0.55 8.43 7.96 3iv6A1 GLY 209 HA2 0.13 -0.01 0.25 -0.51 4.01 3.86 3iv6A1 GLY 209 HA3 0.06 0.05 0.34 -0.51 4.01 3.95 3iv6A1 LYS 210 H -0.12 0.05 0.21 -0.55 8.42 8.01 3iv6A1 LYS 210 HA -0.23 0.36 1.06 -0.75 4.32 4.76 3iv6A1 LYS 210 HB2 -0.12 -0.09 0.10 -0.04 1.87 1.73 3iv6A1 LYS 210 HB3 -0.12 -0.02 -0.04 -0.04 1.79 1.57 3iv6A1 LYS 210 HG2 -0.43 0.06 -0.07 -0.04 1.46 0.98 3iv6A1 LYS 210 HG3 -0.73 -0.07 -0.02 -0.04 1.46 0.60 3iv6A1 LYS 210 HD2 -0.15 -0.03 -0.01 -0.04 1.69 1.47 3iv6A1 LYS 210 HD3 -0.12 -0.04 -0.06 -0.04 1.68 1.41 3iv6A1 LYS 210 HE2 -0.04 0.04 -0.08 -0.04 2.99 2.86 3iv6A1 LYS 210 HE3 -0.13 0.01 -0.04 -0.04 2.99 2.79 3iv6A1 GLU 211 H -0.09 0.56 0.31 -0.55 8.60 8.83 3iv6A1 GLU 211 HA 0.12 0.14 0.36 -0.75 4.29 4.15 3iv6A1 GLU 211 HB2 0.28 -0.14 0.01 -0.04 2.09 2.21 3iv6A1 GLU 211 HB3 0.22 0.16 0.02 -0.04 1.99 2.35 3iv6A1 GLU 211 HG2 0.15 0.02 -0.08 -0.04 2.34 2.38 3iv6A1 GLU 211 HG3 0.20 0.08 -0.47 -0.04 2.34 2.12 3iv6A1 THR 212 H 0.10 0.75 0.29 -0.55 8.28 8.86 3iv6A1 THR 212 HA -0.06 0.15 0.97 -0.75 4.39 4.69 3iv6A1 THR 212 HB -0.25 0.12 0.04 -0.04 4.32 4.19 3iv6A1 THR 212 HG23 -0.62 0.05 -0.12 -0.04 1.22 0.49 3iv6A1 ARG 213 H -0.08 0.63 0.38 -0.55 8.46 8.84 3iv6A1 ARG 213 HA 0.12 0.19 0.96 -0.75 4.34 4.85 3iv6A1 ARG 213 HB2 0.05 -0.03 0.11 -0.04 1.90 1.98 3iv6A1 ARG 213 HB3 -0.01 0.03 -0.04 -0.04 1.80 1.74 3iv6A1 ARG 213 HG2 0.64 0.00 -0.02 -0.04 1.67 2.26 3iv6A1 ARG 213 HG3 0.52 -0.13 -0.04 -0.04 1.67 1.98 3iv6A1 ARG 213 HD2 0.45 0.10 0.00 -0.04 3.22 3.73 3iv6A1 ARG 213 HD3 0.35 0.04 -0.53 -0.04 3.22 3.05 3iv6A1 PHE 214 H 0.22 0.32 0.22 -0.55 8.34 8.55 3iv6A1 PHE 214 HA 0.00 0.17 1.01 -0.75 4.62 5.05 3iv6A1 PHE 214 HB2 0.03 0.06 -0.03 -0.04 3.15 3.17 3iv6A1 PHE 214 HB3 -0.00 -0.01 -0.05 -0.04 3.06 2.95 3iv6A1 PHE 214 HD2 0.03 -0.03 -0.17 -0.04 7.28 7.07 3iv6A1 PHE 214 HE2 0.04 0.10 -0.10 -0.04 7.38 7.39 3iv6A1 PHE 214 HZ 0.07 -0.03 -0.24 -0.04 7.32 7.08 3iv6A1 ASP 215 H 0.10 0.14 0.19 -0.55 8.40 8.27 3iv6A1 ASP 215 HA 0.05 0.19 0.77 -0.75 4.63 4.89 3iv6A1 ASP 215 HB2 0.03 -0.03 0.08 -0.04 2.71 2.75 3iv6A1 ASP 215 HB3 0.03 -0.06 0.14 -0.04 2.70 2.77 3iv6A1 ASP 216 H 0.07 0.23 0.12 -0.55 8.40 8.27 3iv6A1 ASP 216 HA 0.16 0.14 0.41 -0.75 4.63 4.58 3iv6A1 ASP 216 HB2 0.09 0.09 0.11 -0.04 2.71 2.95 3iv6A1 ASP 216 HB3 0.06 -0.04 0.12 -0.04 2.70 2.80 3iv6A1 GLU 217 H 0.05 0.11 -0.13 -0.55 8.60 8.08 3iv6A1 GLU 217 HA 0.04 0.12 0.42 -0.75 4.29 4.12 3iv6A1 GLU 217 HB2 0.03 -0.04 0.04 -0.04 2.09 2.08 3iv6A1 GLU 217 HB3 0.03 0.06 -0.00 -0.04 1.99 2.04 3iv6A1 GLU 217 HG2 0.03 -0.04 0.02 -0.04 2.34 2.31 3iv6A1 GLU 217 HG3 0.02 0.05 0.01 -0.04 2.34 2.38 3iv6A1 ASP 218 H 0.08 0.18 -0.53 -0.55 8.40 7.58 3iv6A1 ASP 218 HA 0.09 0.10 0.47 -0.75 4.63 4.53 3iv6A1 ASP 218 HB2 0.23 -0.03 0.27 -0.04 2.71 3.13 3iv6A1 ASP 218 HB3 0.29 0.09 0.08 -0.04 2.70 3.13 3iv6A1 VAL 219 H 0.03 0.39 -0.07 -0.55 8.24 8.04 3iv6A1 VAL 219 HA -0.25 0.07 0.40 -0.75 4.13 3.59 3iv6A1 VAL 219 HB -0.25 0.09 0.10 -0.04 2.12 2.01 3iv6A1 VAL 219 HG13 -1.06 0.01 -0.12 -0.04 0.97 -0.24 3iv6A1 VAL 219 HG23 -0.27 0.02 -0.09 -0.04 0.95 0.57 3iv6A1 ARG 220 H -0.02 0.42 -0.16 -0.55 8.46 8.15 3iv6A1 ARG 220 HA -0.07 0.08 0.43 -0.75 4.34 4.03 3iv6A1 ARG 220 HB2 0.02 0.01 0.11 -0.04 1.90 2.00 3iv6A1 ARG 220 HB3 0.01 0.01 -0.03 -0.04 1.80 1.75 3iv6A1 ARG 220 HG2 0.05 0.03 -0.02 -0.04 1.67 1.69 3iv6A1 ARG 220 HG3 0.09 0.02 -0.01 -0.04 1.67 1.72 3iv6A1 ARG 220 HD2 0.05 -0.06 -0.07 -0.04 3.22 3.10 3iv6A1 ARG 220 HD3 0.05 0.02 -0.04 -0.04 3.22 3.20 3iv6A1 ALA 221 H 0.01 0.42 -0.27 -0.55 8.40 8.01 3iv6A1 ALA 221 HA 0.02 0.04 0.38 -0.75 4.34 4.02 3iv6A1 ALA 221 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 3iv6A1 LEU 222 H -0.01 0.41 -0.31 -0.55 8.37 7.91 3iv6A1 LEU 222 HA 0.02 -0.03 0.50 -0.75 4.35 4.08 3iv6A1 LEU 222 HB2 0.03 -0.01 0.09 -0.04 1.64 1.70 3iv6A1 LEU 222 HB3 -0.14 0.15 0.18 -0.04 1.64 1.79 3iv6A1 LEU 222 HG -0.13 0.06 -0.34 -0.04 1.64 1.19 3iv6A1 LEU 222 HD13 -0.02 -0.04 -0.15 -0.04 0.93 0.68 3iv6A1 LEU 222 HD23 -0.26 -0.00 -0.09 -0.04 0.89 0.49 3iv6A1 LEU 223 H -0.14 0.48 -0.13 -0.55 8.37 8.03 3iv6A1 LEU 223 HA -0.18 0.06 0.39 -0.75 4.35 3.86 3iv6A1 LEU 223 HB2 -0.16 0.08 0.07 -0.04 1.64 1.59 3iv6A1 LEU 223 HB3 -0.24 -0.02 -0.05 -0.04 1.64 1.29 3iv6A1 LEU 223 HG -0.40 0.14 0.04 -0.04 1.64 1.38 3iv6A1 LEU 223 HD13 -0.36 -0.03 -0.11 -0.04 0.93 0.40 3iv6A1 LEU 223 HD23 -1.00 -0.01 -0.07 -0.04 0.89 -0.23 3iv6A1 SER 224 H -0.01 0.28 -0.42 -0.55 8.46 7.76 3iv6A1 SER 224 HA 0.03 0.15 0.64 -0.75 4.49 4.55 3iv6A1 SER 224 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 3iv6A1 SER 224 HB3 0.00 0.01 0.02 -0.04 3.93 3.92 3iv6A1 HIS 225 H 0.10 0.31 -0.43 -0.55 8.41 7.85 3iv6A1 HIS 225 HA 0.01 0.01 0.50 -0.75 4.63 4.39 3iv6A1 HIS 225 HB2 -0.01 0.23 0.23 -0.04 3.26 3.67 3iv6A1 HIS 225 HB3 -0.01 0.01 0.14 -0.04 3.20 3.29 3iv6A1 HIS 225 HD2 0.00 0.06 0.01 -0.04 6.97 7.00 3iv6A1 HIS 225 HE1 -0.01 0.04 0.01 -0.04 7.75 7.75 3iv6A1 ASP 226 H -0.48 0.14 0.18 -0.55 8.40 7.69 3iv6A1 ASP 226 HA -0.02 0.14 0.31 -0.75 4.63 4.31 3iv6A1 ASP 226 HB2 -0.17 -0.05 0.07 -0.04 2.71 2.51 3iv6A1 ASP 226 HB3 -0.05 0.05 0.02 -0.04 2.70 2.68 3iv6A1 VAL 227 H 0.65 0.04 -0.34 -0.55 8.24 8.04 3iv6A1 VAL 227 HA 0.07 0.10 0.40 -0.75 4.13 3.94 3iv6A1 VAL 227 HB 0.09 -0.02 0.02 -0.04 2.12 2.17 3iv6A1 VAL 227 HG13 -0.01 0.02 -0.17 -0.04 0.97 0.77 3iv6A1 VAL 227 HG23 0.14 -0.01 0.00 -0.04 0.95 1.04 3iv6A1 VAL 228 H 0.12 0.28 -0.21 -0.55 8.24 7.88 3iv6A1 VAL 228 HA 0.02 0.11 0.55 -0.75 4.13 4.05 3iv6A1 VAL 228 HB 0.03 0.17 0.00 -0.04 2.12 2.27 3iv6A1 VAL 228 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.89 3iv6A1 VAL 228 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.90 3iv6A1 ASN 229 H 0.03 0.22 -0.33 -0.55 8.53 7.91 3iv6A1 ASN 229 HA -0.04 0.41 0.90 -0.75 4.76 5.27 3iv6A1 ASN 229 HB2 0.05 -0.02 -0.09 -0.04 2.88 2.79 3iv6A1 ASN 229 HB3 -0.08 -0.09 0.08 -0.04 2.79 2.65 3iv6A1 ASN 229 HD21 0.06 0.35 0.08 -0.04 7.03 7.48 3iv6A1 ASN 229 HD22 0.07 0.25 -0.42 -0.04 7.74 7.60 3iv6A1 ALA 230 H -0.03 0.20 -0.54 -0.55 8.40 7.49 3iv6A1 ALA 230 HA -0.08 -0.01 0.31 -0.75 4.34 3.80 3iv6A1 ALA 230 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 3iv6A1 ARG 231 H -0.07 0.20 -0.58 -0.55 8.46 7.45 3iv6A1 ARG 231 HA -0.07 0.16 0.91 -0.75 4.34 4.58 3iv6A1 ARG 231 HB2 -0.03 0.07 0.04 -0.04 1.90 1.94 3iv6A1 ARG 231 HB3 -0.03 -0.03 0.12 -0.04 1.80 1.81 3iv6A1 ARG 231 HG2 -0.04 0.11 -0.40 -0.04 1.67 1.30 3iv6A1 ARG 231 HG3 -0.03 -0.01 -0.21 -0.04 1.67 1.39 3iv6A1 ARG 231 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.13 3iv6A1 ARG 231 HD3 -0.02 -0.05 -0.06 -0.04 3.22 3.05 3iv6A1 GLY 232 H -0.24 0.32 -0.28 -0.55 8.43 7.69 3iv6A1 GLY 232 HA2 -0.17 -0.08 0.32 -0.51 4.01 3.58 3iv6A1 GLY 232 HA3 -0.06 0.22 0.80 -0.51 4.01 4.45 3iv6A1 TYR 233 H 0.06 0.10 0.14 -0.55 8.29 8.04 3iv6A1 TYR 233 HA 0.02 0.16 0.76 -0.75 4.56 4.74 3iv6A1 TYR 233 HB2 0.01 -0.03 0.14 -0.04 3.06 3.14 3iv6A1 TYR 233 HB3 0.01 0.07 0.03 -0.04 2.98 3.05 3iv6A1 TYR 233 HD2 0.00 0.01 0.03 -0.04 7.15 7.16 3iv6A1 TYR 233 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.76 3iv6A1 VAL 234 H 0.18 0.11 0.21 -0.55 8.24 8.19 3iv6A1 VAL 234 HA 0.12 0.24 0.70 -0.75 4.13 4.44 3iv6A1 VAL 234 HB 0.08 0.02 0.10 -0.04 2.12 2.28 3iv6A1 VAL 234 HG13 0.08 -0.04 -0.20 -0.04 0.97 0.77 3iv6A1 VAL 234 HG23 0.09 0.02 -0.07 -0.04 0.95 0.95 3iv6A1 THR 235 H 0.15 0.69 0.41 -0.55 8.28 8.97 3iv6A1 THR 235 HA 0.07 0.13 0.94 -0.75 4.39 4.77 3iv6A1 THR 235 HB 0.09 -0.00 0.14 -0.04 4.32 4.50 3iv6A1 THR 235 HG23 0.06 -0.02 -0.22 -0.04 1.22 0.99 3iv6A1 LEU 236 H 0.06 0.16 0.10 -0.55 8.37 8.15 3iv6A1 LEU 236 HA 0.18 0.19 1.03 -0.75 4.35 4.99 3iv6A1 LEU 236 HB2 0.06 -0.01 0.03 -0.04 1.64 1.68 3iv6A1 LEU 236 HB3 0.07 -0.04 0.16 -0.04 1.64 1.79 3iv6A1 LEU 236 HG 0.11 -0.02 -0.26 -0.04 1.64 1.43 3iv6A1 LEU 236 HD13 0.25 0.12 0.02 -0.04 0.93 1.27 3iv6A1 LEU 236 HD23 0.15 -0.03 -0.09 -0.04 0.89 0.88 3iv6A1 GLU 237 H 0.14 0.44 0.40 -0.55 8.60 9.03 3iv6A1 GLU 237 HA 0.05 0.03 0.45 -0.75 4.29 4.06 3iv6A1 GLU 237 HB2 0.08 0.05 0.04 -0.04 2.09 2.21 3iv6A1 GLU 237 HB3 0.05 -0.05 -0.00 -0.04 1.99 1.94 3iv6A1 GLU 237 HG2 0.05 -0.04 -0.05 -0.04 2.34 2.26 3iv6A1 GLU 237 HG3 0.09 0.08 -0.00 -0.04 2.34 2.46 3iv6A1 LYS 238 H 0.09 0.44 0.25 -0.55 8.42 8.65 3iv6A1 LYS 238 HA 0.02 0.09 0.22 -0.75 4.32 3.89 3iv6A1 LYS 238 HB2 -0.02 -0.12 0.16 -0.04 1.87 1.85 3iv6A1 LYS 238 HB3 0.01 0.28 0.17 -0.04 1.79 2.20 3iv6A1 LYS 238 HG2 0.02 -0.03 -0.20 -0.04 1.46 1.21 3iv6A1 LYS 238 HG3 -0.02 -0.02 -0.21 -0.04 1.46 1.18 3iv6A1 LYS 238 HD2 -0.02 -0.03 -0.08 -0.04 1.69 1.52 3iv6A1 LYS 238 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.59 3iv6A1 LYS 238 HE2 0.00 0.02 -0.09 -0.04 2.99 2.89 3iv6A1 LYS 238 HE3 -0.03 0.00 -0.11 -0.04 2.99 2.81 3iv6A1 ALA 239 H -0.06 0.22 0.08 -0.55 8.40 8.10 3iv6A1 ALA 239 HA -0.29 0.43 0.96 -0.75 4.34 4.70 3iv6A1 ALA 239 HB3 -0.22 -0.01 -0.07 -0.04 1.41 1.06 3iv6A1 VAL 240 H -0.23 0.75 0.28 -0.55 8.24 8.49 3iv6A1 VAL 240 HA -0.11 0.11 1.09 -0.75 4.13 4.47 3iv6A1 VAL 240 HB -0.12 0.02 0.04 -0.04 2.12 2.02 3iv6A1 VAL 240 HG13 -0.07 0.01 -0.15 -0.04 0.97 0.71 3iv6A1 VAL 240 HG23 -0.08 -0.01 -0.22 -0.04 0.95 0.60 3iv6A1 GLU 241 H -0.08 0.09 0.09 -0.55 8.60 8.16 3iv6A1 GLU 241 HA -0.07 0.13 0.45 -0.75 4.29 4.05 3iv6A1 GLU 241 HB2 -0.03 0.02 -0.02 -0.04 2.09 2.02 3iv6A1 GLU 241 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 3iv6A1 GLU 241 HG2 -0.04 -0.03 0.13 -0.04 2.34 2.36 3iv6A1 GLU 241 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 3iv6A1 LEU 242 H -0.04 0.59 0.28 -0.55 8.37 8.66 3iv6A1 LEU 242 HA -0.04 0.08 0.26 -0.75 4.35 3.89 3iv6A1 LEU 242 HB2 0.00 0.04 0.09 -0.04 1.64 1.74 3iv6A1 LEU 242 HB3 0.00 -0.25 0.01 -0.04 1.64 1.36 3iv6A1 LEU 242 HG -0.07 0.33 0.10 -0.04 1.64 1.96 3iv6A1 LEU 242 HD13 0.01 -0.06 -0.10 -0.04 0.93 0.73 3iv6A1 LEU 242 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.65 3iv6A1 PRO 243 HA -0.01 0.14 0.28 -0.51 4.44 4.34 3iv6A1 PRO 243 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 3iv6A1 PRO 243 HB3 -0.01 0.07 0.10 -0.04 2.02 2.15 3iv6A1 PRO 243 HG2 0.01 -0.19 0.13 -0.04 2.03 1.94 3iv6A1 PRO 243 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 3iv6A1 PRO 243 HD2 -0.00 0.01 0.15 -0.04 3.68 3.79 3iv6A1 PRO 243 HD3 -0.02 0.24 0.18 -0.04 3.65 4.00 3iv6A1 ASP 244 H 0.02 -0.05 0.00 -0.55 8.40 7.82 3iv6A1 ASP 244 HA 0.01 0.16 0.41 -0.75 4.63 4.46 3iv6A1 ASP 244 HB2 0.03 -0.13 0.14 -0.04 2.71 2.71 3iv6A1 ASP 244 HB3 0.02 0.05 0.01 -0.04 2.70 2.74 3iv6A1 ALA 245 H 0.04 -0.12 -0.04 -0.55 8.40 7.73 3iv6A1 ALA 245 HA 0.05 0.13 0.26 -0.75 4.34 4.02 3iv6A1 ALA 245 HB3 0.07 0.00 -0.02 -0.04 1.41 1.42 3iv6A1 PRO 246 HA 0.01 0.11 0.40 -0.51 4.44 4.46 3iv6A1 PRO 246 HB2 -0.03 0.01 0.16 -0.04 2.28 2.38 3iv6A1 PRO 246 HB3 -0.00 0.01 0.06 -0.04 2.02 2.06 3iv6A1 PRO 246 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 3iv6A1 PRO 246 HG3 0.02 0.05 0.03 -0.04 2.03 2.10 3iv6A1 PRO 246 HD2 0.06 0.14 0.17 -0.04 3.68 4.00 3iv6A1 PRO 246 HD3 0.04 0.14 0.20 -0.04 3.65 3.99 3iv6A1 ASN 247 H 0.01 0.24 0.21 -0.55 8.53 8.45 3iv6A1 ASN 247 HA 0.00 0.03 0.35 -0.75 4.76 4.39 3iv6A1 ASN 247 HB2 0.00 -0.05 -0.01 -0.04 2.88 2.78 3iv6A1 ASN 247 HB3 -0.01 0.18 0.17 -0.04 2.79 3.10 3iv6A1 ASN 247 HD21 0.01 -0.11 -0.00 -0.04 7.03 6.89 3iv6A1 ASN 247 HD22 0.00 0.33 0.04 -0.04 7.74 8.07 3iv6A1 THR 248 H 0.01 0.23 -0.31 -0.55 8.28 7.66 3iv6A1 THR 248 HA 0.05 0.33 0.67 -0.75 4.39 4.69 3iv6A1 THR 248 HB 0.04 -0.07 -0.24 -0.04 4.32 4.01 3iv6A1 THR 248 HG23 0.08 -0.00 -0.22 -0.04 1.22 1.04 3iv6A1 LEU 250 HA 0.01 -0.14 0.29 -0.75 4.35 3.75 3iv6A1 LEU 250 HB2 -0.25 -0.09 -0.04 -0.04 1.64 1.22 3iv6A1 LEU 250 HB3 -0.21 0.04 0.15 -0.04 1.64 1.58 3iv6A1 LEU 250 HG -0.17 0.01 -0.42 -0.04 1.64 1.02 3iv6A1 LEU 250 HD13 -0.16 -0.04 -0.29 -0.04 0.93 0.40 3iv6A1 LEU 250 HD23 -0.59 0.01 -0.17 -0.04 0.89 0.10 3iv6A1 TYR 251 H 0.25 0.43 0.15 -0.55 8.29 8.57 3iv6A1 TYR 251 HA 0.06 0.26 1.09 -0.75 4.56 5.22 3iv6A1 TYR 251 HB2 0.17 0.02 0.20 -0.04 3.06 3.42 3iv6A1 TYR 251 HB3 0.14 0.03 -0.03 -0.04 2.98 3.08 3iv6A1 TYR 251 HD2 0.02 0.11 0.06 -0.04 7.15 7.29 3iv6A1 TYR 251 HE2 -0.01 -0.05 -0.03 -0.04 6.85 6.73 3iv6A1 GLN 252 H 0.15 0.62 0.35 -0.55 8.47 9.05 3iv6A1 GLN 252 HA 0.10 0.44 1.12 -0.75 4.36 5.26 3iv6A1 GLN 252 HB2 0.04 -0.00 -0.02 -0.04 2.15 2.13 3iv6A1 GLN 252 HB3 0.06 -0.10 0.14 -0.04 2.02 2.08 3iv6A1 GLN 252 HG2 0.07 -0.08 -0.17 -0.04 2.40 2.18 3iv6A1 GLN 252 HG3 0.06 0.10 -0.00 -0.04 2.39 2.51 3iv6A1 GLN 252 HE21 0.06 0.00 -0.08 -0.04 6.97 6.91 3iv6A1 GLN 252 HE22 0.06 -0.02 -0.09 -0.04 7.69 7.60 3iv6A1 PHE 253 H -0.16 0.67 0.48 -0.55 8.34 8.77 3iv6A1 PHE 253 HA 0.05 0.11 1.04 -0.75 4.62 5.06 3iv6A1 PHE 253 HB2 0.05 0.02 0.09 -0.04 3.15 3.26 3iv6A1 PHE 253 HB3 0.07 -0.07 -0.12 -0.04 3.06 2.89 3iv6A1 PHE 253 HD2 0.07 -0.01 -0.27 -0.04 7.28 7.03 3iv6A1 PHE 253 HE2 0.03 0.04 -0.07 -0.04 7.38 7.34 3iv6A1 PHE 253 HZ 0.01 -0.03 -0.06 -0.04 7.32 7.20 3iv6A1 SER 254 H 0.23 0.39 0.44 -0.55 8.46 8.97 3iv6A1 SER 254 HA 0.00 0.18 0.74 -0.75 4.49 4.66 3iv6A1 SER 254 HB2 0.00 0.15 0.03 -0.04 3.95 4.09 3iv6A1 SER 254 HB3 -0.01 0.06 -0.17 -0.04 3.93 3.76 3iv6A1 ARG 255 H 0.04 0.43 0.16 -0.55 8.46 8.54 3iv6A1 ARG 255 HA 0.08 0.14 0.63 -0.75 4.34 4.44 3iv6A1 ARG 255 HB2 0.05 0.05 -0.25 -0.04 1.90 1.71 3iv6A1 ARG 255 HB3 0.09 -0.05 -0.20 -0.04 1.80 1.60 3iv6A1 ARG 255 HG2 0.05 -0.01 -0.06 -0.04 1.67 1.61 3iv6A1 ARG 255 HG3 0.03 0.07 0.15 -0.04 1.67 1.88 3iv6A1 ARG 255 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.06 3iv6A1 ARG 255 HD3 0.01 -0.10 -0.32 -0.04 3.22 2.77 3iv6A1 ARG 256 H 0.05 0.26 0.02 -0.55 8.46 8.24 3iv6A1 ARG 256 HA 0.01 0.27 0.64 -0.75 4.34 4.51 3iv6A1 ARG 256 HB2 0.02 -0.05 0.04 -0.04 1.90 1.87 3iv6A1 ARG 256 HB3 0.01 -0.00 0.09 -0.04 1.80 1.85 3iv6A1 ARG 256 HG2 -0.00 0.17 -0.09 -0.04 1.67 1.71 3iv6A1 ARG 256 HG3 0.02 -0.14 -0.45 -0.04 1.67 1.06 3iv6A1 ARG 256 HD2 0.01 -0.10 -0.05 -0.04 3.22 3.04 3iv6A1 ARG 256 HD3 -0.01 -0.05 0.02 -0.04 3.22 3.14