============================================================================= 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. TRP 20 1.040 -41.074 -53.796 0.049 -99.200 -91.000 TRP6 20 1.020 -39.967 -52.598 1.809 -99.200 -91.000 TYR 26 0.840 -43.202 -36.109 -5.045 -99.200 -91.000 TRP 39 1.040 -45.599 -22.415 6.996 -99.200 -91.000 TRP6 39 1.020 -45.226 -20.038 7.087 -99.200 -91.000 HIS 81 0.900 -32.857 -46.194 -6.320 -99.200 -91.000 TYR 83 0.840 -27.857 -45.855 4.121 -99.200 -91.000 TYR 90 0.840 -40.067 -42.973 -4.574 -99.200 -91.000 TYR 96 0.840 -40.466 -32.282 -6.191 -99.200 -91.000 PHE 99 1.000 -33.378 -34.756 -10.509 -99.200 -91.000 HIS 113 0.900 -32.822 -27.855 -8.770 -99.200 -91.000 TYR 134 0.840 -43.331 -40.023 1.105 -99.200 -91.000 HIS 139 0.900 -41.152 -35.754 1.043 -99.200 -91.000 PHE 146 1.000 -19.771 -35.316 0.857 -99.200 -91.000 HIS 155 0.900 -12.168 -23.822 -7.431 -99.200 -91.000 TYR 189 0.840 -18.406 -17.036 7.737 -99.200 -91.000 PHE 193 1.000 -14.850 -15.342 4.443 -99.200 -91.000 TYR 195 0.840 -16.565 -16.927 -0.619 -99.200 -91.000 PHE 201 1.000 -32.265 -22.182 -8.040 -99.200 -91.000 HIS 204 0.900 -37.394 -27.297 1.282 -99.200 -91.000 PHE 210 1.000 -38.092 -32.487 -2.001 -99.200 -91.000 HIS 211 0.900 -39.086 -28.555 -2.509 -99.200 -91.000 HIS 218 0.900 -30.682 -20.490 2.029 -99.200 -91.000 TYR 219 0.840 -32.710 -12.931 -0.548 -99.200 -91.000 PHE 234 1.000 -36.567 -23.410 9.902 -99.200 -91.000 TYR 247 0.840 -30.537 -18.552 -12.100 -99.200 -91.000 TRP 250 1.040 -25.803 -27.191 -18.602 -99.200 -91.000 TRP6 250 1.020 -24.634 -29.132 -17.867 -99.200 -91.000 TRP 254 1.040 -34.660 -31.941 -14.804 -99.200 -91.000 TRP6 254 1.020 -36.172 -31.238 -13.152 -99.200 -91.000 TRP 263 1.040 -15.319 -24.489 -10.237 -99.200 -91.000 TRP6 263 1.020 -14.001 -26.275 -9.366 -99.200 -91.000 PHE 267 1.000 -21.058 -28.093 3.095 -99.200 -91.000 HIS 269 0.900 -27.284 -31.004 8.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iu7A1 PRO 2 HA -0.02 -0.13 0.21 -0.51 4.44 3.99 3iu7A1 PRO 2 HB2 0.02 0.10 0.02 -0.04 2.28 2.38 3iu7A1 PRO 2 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 3iu7A1 PRO 2 HG2 0.02 -0.00 0.01 -0.04 2.03 2.02 3iu7A1 PRO 2 HG3 0.01 -0.02 0.03 -0.04 2.03 2.01 3iu7A1 PRO 2 HD2 0.01 -0.01 0.07 -0.04 3.68 3.71 3iu7A1 PRO 2 HD3 0.00 -0.02 0.05 -0.04 3.65 3.64 3iu7A1 SER 3 H -0.00 0.07 0.12 -0.55 8.46 8.10 3iu7A1 SER 3 HA 0.12 0.19 0.74 -0.75 4.49 4.78 3iu7A1 SER 3 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 3iu7A1 SER 3 HB3 0.25 -0.02 0.15 -0.04 3.93 4.28 3iu7A1 ARG 4 H 0.30 0.09 0.08 -0.55 8.46 8.38 3iu7A1 ARG 4 HA 0.12 0.06 0.41 -0.75 4.34 4.18 3iu7A1 ARG 4 HB2 0.10 -0.02 0.13 -0.04 1.90 2.07 3iu7A1 ARG 4 HB3 0.12 -0.01 0.09 -0.04 1.80 1.96 3iu7A1 ARG 4 HG2 0.25 -0.12 0.02 -0.04 1.67 1.78 3iu7A1 ARG 4 HG3 0.16 0.37 -0.20 -0.04 1.67 1.96 3iu7A1 ARG 4 HD2 0.05 -0.07 0.00 -0.04 3.22 3.16 3iu7A1 ARG 4 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.06 3iu7A1 THR 5 H 0.10 0.05 0.14 -0.55 8.28 8.03 3iu7A1 THR 5 HA 0.13 0.08 0.56 -0.75 4.39 4.40 3iu7A1 THR 5 HB 0.07 -0.00 0.13 -0.04 4.32 4.47 3iu7A1 THR 5 HG23 0.06 0.05 -0.08 -0.04 1.22 1.20 3iu7A1 ALA 6 H 0.11 0.09 0.12 -0.55 8.40 8.17 3iu7A1 ALA 6 HA 0.14 -0.02 0.39 -0.75 4.34 4.10 3iu7A1 ALA 6 HB3 0.12 0.02 0.08 -0.04 1.41 1.59 3iu7A1 LEU 7 H 0.14 0.02 0.15 -0.55 8.37 8.14 3iu7A1 LEU 7 HA 0.10 0.13 0.50 -0.75 4.35 4.32 3iu7A1 LEU 7 HB2 0.28 -0.05 0.03 -0.04 1.64 1.86 3iu7A1 LEU 7 HB3 0.30 0.04 -0.00 -0.04 1.64 1.93 3iu7A1 LEU 7 HG 0.01 0.04 0.02 -0.04 1.64 1.67 3iu7A1 LEU 7 HD13 -0.12 -0.04 -0.04 -0.04 0.93 0.70 3iu7A1 LEU 7 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 3iu7A1 SER 8 H 0.06 0.23 0.20 -0.55 8.46 8.40 3iu7A1 SER 8 HA -0.49 0.16 0.71 -0.75 4.49 4.12 3iu7A1 SER 8 HB2 -0.08 -0.03 0.00 -0.04 3.95 3.79 3iu7A1 SER 8 HB3 -0.22 0.07 0.06 -0.04 3.93 3.80 3iu7A1 PRO 9 HA 0.16 -0.00 0.46 -0.51 4.44 4.55 3iu7A1 PRO 9 HB2 -0.01 0.18 -0.02 -0.04 2.28 2.39 3iu7A1 PRO 9 HB3 0.14 -0.05 0.10 -0.04 2.02 2.16 3iu7A1 PRO 9 HG2 -0.27 0.08 0.09 -0.04 2.03 1.90 3iu7A1 PRO 9 HG3 -0.44 -0.05 0.09 -0.04 2.03 1.60 3iu7A1 PRO 9 HD2 -0.67 0.13 0.23 -0.04 3.68 3.33 3iu7A1 PRO 9 HD3 -2.14 0.11 0.14 -0.04 3.65 1.72 3iu7A1 GLY 10 H 0.08 0.04 0.13 -0.55 8.43 8.14 3iu7A1 GLY 10 HA2 -0.01 0.24 0.75 -0.51 4.01 4.48 3iu7A1 GLY 10 HA3 0.02 -0.15 0.37 -0.51 4.01 3.74 3iu7A1 VAL 11 H 0.00 0.10 0.24 -0.55 8.24 8.03 3iu7A1 VAL 11 HA 0.00 0.21 0.88 -0.75 4.13 4.47 3iu7A1 VAL 11 HB -0.01 0.01 0.03 -0.04 2.12 2.11 3iu7A1 VAL 11 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.90 3iu7A1 VAL 11 HG23 -0.01 0.08 0.02 -0.04 0.95 1.00 3iu7A1 LEU 12 H -0.01 0.20 0.17 -0.55 8.37 8.19 3iu7A1 LEU 12 HA -0.02 0.05 0.64 -0.75 4.35 4.27 3iu7A1 LEU 12 HB2 -0.02 -0.05 0.10 -0.04 1.64 1.62 3iu7A1 LEU 12 HB3 -0.05 0.27 -0.05 -0.04 1.64 1.77 3iu7A1 LEU 12 HG -0.06 0.18 0.02 -0.04 1.64 1.73 3iu7A1 LEU 12 HD13 0.00 -0.06 -0.13 -0.04 0.93 0.70 3iu7A1 LEU 12 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.77 3iu7A1 SER 13 H -0.04 0.06 0.14 -0.55 8.46 8.08 3iu7A1 SER 13 HA -0.03 0.10 0.64 -0.75 4.49 4.46 3iu7A1 SER 13 HB2 -0.04 0.06 0.10 -0.04 3.95 4.02 3iu7A1 SER 13 HB3 -0.03 -0.10 0.06 -0.04 3.93 3.82 3iu7A1 PRO 14 HA -0.03 0.02 0.34 -0.51 4.44 4.26 3iu7A1 PRO 14 HB2 -0.04 0.07 -0.05 -0.04 2.28 2.23 3iu7A1 PRO 14 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 3iu7A1 PRO 14 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 3iu7A1 PRO 14 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 3iu7A1 PRO 14 HD2 -0.03 0.07 0.17 -0.04 3.68 3.85 3iu7A1 PRO 14 HD3 -0.02 0.12 0.20 -0.04 3.65 3.90 3iu7A1 THR 15 H -0.03 0.04 0.14 -0.55 8.28 7.88 3iu7A1 THR 15 HA -0.07 0.10 0.49 -0.75 4.39 4.15 3iu7A1 THR 15 HB -0.02 -0.07 0.07 -0.04 4.32 4.25 3iu7A1 THR 15 HG23 -0.01 0.05 -0.13 -0.04 1.22 1.09 3iu7A1 ARG 16 H -0.16 0.10 0.18 -0.55 8.46 8.02 3iu7A1 ARG 16 HA -0.15 0.15 0.63 -0.75 4.34 4.22 3iu7A1 ARG 16 HB2 -0.71 -0.06 0.15 -0.04 1.90 1.24 3iu7A1 ARG 16 HB3 -0.93 0.07 0.05 -0.04 1.80 0.95 3iu7A1 ARG 16 HG2 -0.21 0.02 -0.04 -0.04 1.67 1.40 3iu7A1 ARG 16 HG3 -0.22 0.08 0.01 -0.04 1.67 1.51 3iu7A1 ARG 16 HD2 -0.28 -0.07 -0.05 -0.04 3.22 2.78 3iu7A1 ARG 16 HD3 -0.39 0.03 0.00 -0.04 3.22 2.82 3iu7A1 PRO 17 HA 0.03 0.09 0.46 -0.51 4.44 4.51 3iu7A1 PRO 17 HB2 0.03 -0.00 -0.10 -0.04 2.28 2.16 3iu7A1 PRO 17 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 3iu7A1 PRO 17 HG2 0.04 0.01 0.02 -0.04 2.03 2.06 3iu7A1 PRO 17 HG3 0.01 -0.00 0.03 -0.04 2.03 2.03 3iu7A1 PRO 17 HD2 -0.07 0.04 0.21 -0.04 3.68 3.82 3iu7A1 PRO 17 HD3 -0.04 0.23 0.20 -0.04 3.65 4.01 3iu7A1 VAL 18 H 0.04 0.20 0.12 -0.55 8.24 8.05 3iu7A1 VAL 18 HA -0.05 0.19 0.82 -0.75 4.13 4.33 3iu7A1 VAL 18 HB 0.08 -0.03 0.06 -0.04 2.12 2.19 3iu7A1 VAL 18 HG13 -0.13 0.05 -0.07 -0.04 0.97 0.78 3iu7A1 VAL 18 HG23 -0.13 0.02 -0.16 -0.04 0.95 0.63 3iu7A1 PRO 19 HA -0.03 -0.01 0.43 -0.51 4.44 4.31 3iu7A1 PRO 19 HB2 -0.92 -0.01 0.00 -0.04 2.28 1.31 3iu7A1 PRO 19 HB3 0.07 -0.01 0.08 -0.04 2.02 2.12 3iu7A1 PRO 19 HG2 -0.07 0.11 0.04 -0.04 2.03 2.07 3iu7A1 PRO 19 HG3 0.03 0.02 0.04 -0.04 2.03 2.08 3iu7A1 PRO 19 HD2 -0.27 0.16 0.17 -0.04 3.68 3.70 3iu7A1 PRO 19 HD3 -0.07 0.20 0.11 -0.04 3.65 3.85 3iu7A1 ASN 20 H 0.02 0.08 0.18 -0.55 8.53 8.26 3iu7A1 ASN 20 HA -0.04 0.22 0.25 -0.75 4.76 4.43 3iu7A1 ASN 20 HB2 0.08 -0.07 0.08 -0.04 2.88 2.94 3iu7A1 ASN 20 HB3 0.04 0.02 0.01 -0.04 2.79 2.83 3iu7A1 ASN 20 HD21 0.03 0.00 0.02 -0.04 7.03 7.04 3iu7A1 ASN 20 HD22 0.05 -0.03 0.02 -0.04 7.74 7.74 3iu7A1 TRP 21 H 0.08 -0.00 -0.25 -0.55 7.97 7.25 3iu7A1 TRP 21 HA 0.01 0.09 0.49 -0.75 4.62 4.45 3iu7A1 TRP 21 HB2 -0.00 0.01 0.10 -0.04 3.23 3.29 3iu7A1 TRP 21 HB3 0.00 -0.05 0.06 -0.04 3.23 3.19 3iu7A1 TRP 21 HD1 0.00 -0.08 -0.01 -0.04 7.22 7.09 3iu7A1 TRP 21 HE1 -0.00 -0.01 -0.02 -0.04 10.20 10.13 3iu7A1 TRP 21 HE3 -0.01 -0.04 -0.17 -0.04 7.59 7.33 3iu7A1 TRP 21 HZ2 -0.02 0.02 -0.00 -0.04 7.44 7.40 3iu7A1 TRP 21 HZ3 -0.03 0.02 -0.00 -0.04 7.13 7.08 3iu7A1 TRP 21 HH2 -0.04 0.06 -0.02 -0.04 7.19 7.15 3iu7A1 ILE 22 H -0.60 0.40 -0.50 -0.55 8.25 6.99 3iu7A1 ILE 22 HA -0.27 0.06 0.69 -0.75 4.18 3.90 3iu7A1 ILE 22 HB -0.43 0.13 -0.01 -0.04 1.89 1.54 3iu7A1 ILE 22 HG12 -1.12 0.06 -0.11 -0.04 1.49 0.28 3iu7A1 ILE 22 HG13 -2.31 -0.17 -0.15 -0.04 1.21 -1.46 3iu7A1 ILE 22 HG23 -0.10 0.07 -0.42 -0.04 0.93 0.44 3iu7A1 ILE 22 HD13 -0.56 0.05 -0.06 -0.04 0.88 0.27 3iu7A1 ALA 23 H -0.01 0.08 0.11 -0.55 8.40 8.04 3iu7A1 ALA 23 HA -0.02 0.04 0.40 -0.75 4.34 4.00 3iu7A1 ALA 23 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 3iu7A1 ARG 24 H -0.10 0.08 0.16 -0.55 8.46 8.04 3iu7A1 ARG 24 HA -0.57 0.18 0.71 -0.75 4.34 3.90 3iu7A1 ARG 24 HB2 -0.21 -0.09 0.11 -0.04 1.90 1.68 3iu7A1 ARG 24 HB3 -0.41 0.20 -0.04 -0.04 1.80 1.51 3iu7A1 ARG 24 HG2 -0.21 -0.04 -0.00 -0.04 1.67 1.38 3iu7A1 ARG 24 HG3 -0.76 0.02 0.02 -0.04 1.67 0.91 3iu7A1 ARG 24 HD2 -0.13 0.15 -0.16 -0.04 3.22 3.04 3iu7A1 ARG 24 HD3 -0.10 -0.06 0.04 -0.04 3.22 3.06 3iu7A1 PRO 25 HA -0.80 0.09 0.62 -0.51 4.44 3.84 3iu7A1 PRO 25 HB2 -1.79 -0.13 -0.09 -0.04 2.28 0.23 3iu7A1 PRO 25 HB3 -1.19 0.03 0.05 -0.04 2.02 0.86 3iu7A1 PRO 25 HG2 -0.60 0.12 -0.05 -0.04 2.03 1.47 3iu7A1 PRO 25 HG3 -0.71 0.03 -0.04 -0.04 2.03 1.27 3iu7A1 PRO 25 HD2 -1.21 0.13 0.15 -0.04 3.68 2.71 3iu7A1 PRO 25 HD3 -0.72 0.24 0.15 -0.04 3.65 3.28 3iu7A1 GLU 26 H -0.32 0.12 0.14 -0.55 8.60 8.00 3iu7A1 GLU 26 HA -0.15 0.16 0.08 -0.75 4.29 3.63 3iu7A1 GLU 26 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 3iu7A1 GLU 26 HB3 -0.04 0.02 0.12 -0.04 1.99 2.05 3iu7A1 GLU 26 HG2 0.05 0.03 0.08 -0.04 2.34 2.45 3iu7A1 GLU 26 HG3 -0.02 -0.06 0.16 -0.04 2.34 2.38 3iu7A1 TYR 27 H -0.64 -0.02 -0.41 -0.55 8.29 6.67 3iu7A1 TYR 27 HA 0.03 0.13 0.35 -0.75 4.56 4.31 3iu7A1 TYR 27 HB2 0.08 0.11 0.02 -0.04 3.06 3.22 3iu7A1 TYR 27 HB3 0.09 -0.23 0.09 -0.04 2.98 2.90 3iu7A1 TYR 27 HD2 0.16 0.03 -0.32 -0.04 7.15 6.98 3iu7A1 TYR 27 HE2 0.17 0.06 -0.18 -0.04 6.85 6.86 3iu7A1 VAL 28 H -0.27 0.38 -0.33 -0.55 8.24 7.47 3iu7A1 VAL 28 HA 0.18 0.12 0.41 -0.75 4.13 4.09 3iu7A1 VAL 28 HB -0.20 0.04 0.07 -0.04 2.12 1.99 3iu7A1 VAL 28 HG13 0.05 -0.01 -0.07 -0.04 0.97 0.90 3iu7A1 VAL 28 HG23 -0.30 0.02 -0.03 -0.04 0.95 0.59 3iu7A1 GLY 29 H 0.09 0.18 0.25 -0.55 8.43 8.41 3iu7A1 GLY 29 HA2 0.05 -0.04 0.33 -0.51 4.01 3.83 3iu7A1 GLY 29 HA3 0.03 0.10 0.61 -0.51 4.01 4.23 3iu7A1 LYS 30 H 0.09 0.51 -0.16 -0.55 8.42 8.31 3iu7A1 LYS 30 HA 0.04 0.11 0.77 -0.75 4.32 4.49 3iu7A1 LYS 30 HB2 0.10 0.17 0.10 -0.04 1.87 2.20 3iu7A1 LYS 30 HB3 0.06 -0.13 0.11 -0.04 1.79 1.78 3iu7A1 LYS 30 HG2 0.03 0.01 -0.14 -0.04 1.46 1.32 3iu7A1 LYS 30 HG3 0.04 0.16 -0.30 -0.04 1.46 1.33 3iu7A1 LYS 30 HD2 0.06 -0.01 -0.07 -0.04 1.69 1.62 3iu7A1 LYS 30 HD3 0.04 -0.10 -0.03 -0.04 1.68 1.55 3iu7A1 LYS 30 HE2 0.02 -0.10 -0.03 -0.04 2.99 2.84 3iu7A1 LYS 30 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 3iu7A1 PRO 31 HA 0.04 0.16 0.61 -0.51 4.44 4.74 3iu7A1 PRO 31 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 3iu7A1 PRO 31 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 3iu7A1 PRO 31 HG2 0.01 -0.02 0.07 -0.04 2.03 2.04 3iu7A1 PRO 31 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 3iu7A1 PRO 31 HD2 0.03 0.08 0.24 -0.04 3.68 3.99 3iu7A1 PRO 31 HD3 0.03 0.14 0.09 -0.04 3.65 3.87 3iu7A1 ALA 32 H 0.02 0.13 -0.06 -0.55 8.40 7.95 3iu7A1 ALA 32 HA -0.07 0.16 0.75 -0.75 4.34 4.43 3iu7A1 ALA 32 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 3iu7A1 ALA 33 H -0.03 0.20 0.15 -0.55 8.40 8.18 3iu7A1 ALA 33 HA 0.19 0.17 0.84 -0.75 4.34 4.78 3iu7A1 ALA 33 HB3 0.08 0.00 -0.12 -0.04 1.41 1.33 3iu7A1 GLN 34 H 0.20 0.15 0.05 -0.55 8.47 8.32 3iu7A1 GLN 34 HA 0.09 0.17 0.63 -0.75 4.36 4.50 3iu7A1 GLN 34 HB2 0.11 -0.02 0.17 -0.04 2.15 2.37 3iu7A1 GLN 34 HB3 0.08 0.01 0.03 -0.04 2.02 2.11 3iu7A1 GLN 34 HG2 0.06 0.05 -0.10 -0.04 2.40 2.37 3iu7A1 GLN 34 HG3 0.08 -0.05 -0.21 -0.04 2.39 2.17 3iu7A1 GLN 34 HE21 0.04 0.02 -0.04 -0.04 6.97 6.94 3iu7A1 GLN 34 HE22 0.04 0.00 -0.08 -0.04 7.69 7.61 3iu7A1 GLU 35 H 0.10 0.51 0.25 -0.55 8.60 8.92 3iu7A1 GLU 35 HA 0.13 0.02 0.60 -0.75 4.29 4.29 3iu7A1 GLU 35 HB2 0.15 0.09 -0.11 -0.04 2.09 2.18 3iu7A1 GLU 35 HB3 0.18 -0.01 -0.31 -0.04 1.99 1.81 3iu7A1 GLU 35 HG2 0.13 0.02 -0.34 -0.04 2.34 2.11 3iu7A1 GLU 35 HG3 0.11 0.13 -0.28 -0.04 2.34 2.27 3iu7A1 GLY 36 H 0.14 0.05 0.10 -0.55 8.43 8.17 3iu7A1 GLY 36 HA2 0.13 -0.05 -0.17 -0.51 4.01 3.41 3iu7A1 GLY 36 HA3 0.09 0.25 0.86 -0.51 4.01 4.71 3iu7A1 SER 37 H 0.11 -0.03 -0.05 -0.55 8.46 7.95 3iu7A1 SER 37 HA 0.10 0.21 0.77 -0.75 4.49 4.81 3iu7A1 SER 37 HB2 0.04 0.00 0.14 -0.04 3.95 4.09 3iu7A1 SER 37 HB3 0.06 0.05 -0.14 -0.04 3.93 3.86 3iu7A1 GLU 38 H 0.18 0.26 0.06 -0.55 8.60 8.56 3iu7A1 GLU 38 HA 0.09 0.15 0.57 -0.75 4.29 4.35 3iu7A1 GLU 38 HB2 0.19 -0.02 0.03 -0.04 2.09 2.25 3iu7A1 GLU 38 HB3 0.14 0.09 0.07 -0.04 1.99 2.25 3iu7A1 GLU 38 HG2 0.13 -0.02 -0.02 -0.04 2.34 2.40 3iu7A1 GLU 38 HG3 0.10 0.09 -0.05 -0.04 2.34 2.44 3iu7A1 PRO 39 HA -0.07 0.04 0.44 -0.51 4.44 4.34 3iu7A1 PRO 39 HB2 0.08 0.14 0.01 -0.04 2.28 2.47 3iu7A1 PRO 39 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 3iu7A1 PRO 39 HG2 0.04 0.02 0.10 -0.04 2.03 2.15 3iu7A1 PRO 39 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 3iu7A1 PRO 39 HD2 0.09 0.04 0.21 -0.04 3.68 3.97 3iu7A1 PRO 39 HD3 0.05 0.16 0.24 -0.04 3.65 4.06 3iu7A1 TRP 40 H 0.08 0.07 0.18 -0.55 7.97 7.75 3iu7A1 TRP 40 HA 0.07 0.16 0.66 -0.75 4.62 4.76 3iu7A1 TRP 40 HB2 0.05 -0.01 0.11 -0.04 3.23 3.34 3iu7A1 TRP 40 HB3 0.07 -0.02 0.08 -0.04 3.23 3.33 3iu7A1 TRP 40 HD1 0.06 0.14 -0.39 -0.04 7.22 6.99 3iu7A1 TRP 40 HE1 0.04 0.06 -0.22 -0.04 10.20 10.03 3iu7A1 TRP 40 HE3 0.01 0.03 0.01 -0.04 7.59 7.60 3iu7A1 TRP 40 HZ2 0.01 0.10 -0.10 -0.04 7.44 7.40 3iu7A1 TRP 40 HZ3 -0.01 -0.04 0.02 -0.04 7.13 7.05 3iu7A1 TRP 40 HH2 -0.01 -0.01 0.02 -0.04 7.19 7.15 3iu7A1 VAL 41 H 0.18 0.02 0.04 -0.55 8.24 7.93 3iu7A1 VAL 41 HA 0.14 0.14 0.39 -0.75 4.13 4.05 3iu7A1 VAL 41 HB 0.08 -0.09 0.08 -0.04 2.12 2.15 3iu7A1 VAL 41 HG13 0.06 0.02 -0.13 -0.04 0.97 0.89 3iu7A1 VAL 41 HG23 0.13 -0.01 -0.10 -0.04 0.95 0.93 3iu7A1 GLN 42 H 0.08 0.78 0.25 -0.55 8.47 9.03 3iu7A1 GLN 42 HA 0.07 0.11 0.86 -0.75 4.36 4.65 3iu7A1 GLN 42 HB2 0.04 0.05 0.10 -0.04 2.15 2.30 3iu7A1 GLN 42 HB3 0.05 -0.15 0.12 -0.04 2.02 2.00 3iu7A1 GLN 42 HG2 0.09 0.14 0.13 -0.04 2.40 2.72 3iu7A1 GLN 42 HG3 0.07 0.01 0.09 -0.04 2.39 2.51 3iu7A1 GLN 42 HE21 0.18 0.15 -0.10 -0.04 6.97 7.16 3iu7A1 GLN 42 HE22 0.15 0.10 -0.01 -0.04 7.69 7.90 3iu7A1 THR 43 H 0.04 0.07 0.19 -0.55 8.28 8.04 3iu7A1 THR 43 HA 0.03 0.25 0.70 -0.75 4.39 4.61 3iu7A1 THR 43 HB 0.02 0.03 0.20 -0.04 4.32 4.53 3iu7A1 THR 43 HG23 0.03 0.04 0.09 -0.04 1.22 1.34 3iu7A1 PRO 44 HA 0.01 0.12 0.52 -0.51 4.44 4.57 3iu7A1 PRO 44 HB2 0.01 0.02 0.03 -0.04 2.28 2.29 3iu7A1 PRO 44 HB3 0.00 0.06 0.10 -0.04 2.02 2.15 3iu7A1 PRO 44 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 3iu7A1 PRO 44 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 3iu7A1 PRO 44 HD2 0.01 0.07 0.24 -0.04 3.68 3.96 3iu7A1 PRO 44 HD3 0.02 0.21 0.26 -0.04 3.65 4.10 3iu7A1 GLU 45 H 0.01 0.12 -0.16 -0.55 8.60 8.02 3iu7A1 GLU 45 HA 0.00 0.12 0.45 -0.75 4.29 4.11 3iu7A1 GLU 45 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 3iu7A1 GLU 45 HB3 0.00 0.08 -0.03 -0.04 1.99 2.00 3iu7A1 GLU 45 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 3iu7A1 GLU 45 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 3iu7A1 VAL 46 H 0.01 0.02 -0.19 -0.55 8.24 7.53 3iu7A1 VAL 46 HA 0.01 0.14 0.62 -0.75 4.13 4.14 3iu7A1 VAL 46 HB 0.03 -0.01 0.17 -0.04 2.12 2.26 3iu7A1 VAL 46 HG13 0.04 0.02 -0.08 -0.04 0.97 0.91 3iu7A1 VAL 46 HG23 0.03 0.01 0.07 -0.04 0.95 1.01 3iu7A1 ILE 47 H 0.01 0.51 -0.17 -0.55 8.25 8.06 3iu7A1 ILE 47 HA 0.00 0.03 0.32 -0.75 4.18 3.78 3iu7A1 ILE 47 HB 0.00 0.07 0.15 -0.04 1.89 2.06 3iu7A1 ILE 47 HG12 0.01 0.00 0.01 -0.04 1.49 1.46 3iu7A1 ILE 47 HG13 0.02 -0.03 -0.05 -0.04 1.21 1.11 3iu7A1 ILE 47 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 3iu7A1 ILE 47 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 3iu7A1 GLU 48 H -0.00 0.46 -0.19 -0.55 8.60 8.32 3iu7A1 GLU 48 HA -0.01 0.02 0.36 -0.75 4.29 3.91 3iu7A1 GLU 48 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 3iu7A1 GLU 48 HB3 -0.01 0.09 0.13 -0.04 1.99 2.16 3iu7A1 GLU 48 HG2 -0.01 -0.02 0.02 -0.04 2.34 2.28 3iu7A1 GLU 48 HG3 -0.01 0.01 -0.10 -0.04 2.34 2.19 3iu7A1 LYS 49 H -0.01 0.43 -0.19 -0.55 8.42 8.10 3iu7A1 LYS 49 HA -0.03 0.00 0.50 -0.75 4.32 4.04 3iu7A1 LYS 49 HB2 -0.03 0.10 0.20 -0.04 1.87 2.09 3iu7A1 LYS 49 HB3 -0.06 0.03 0.13 -0.04 1.79 1.84 3iu7A1 LYS 49 HG2 -0.03 -0.08 0.08 -0.04 1.46 1.39 3iu7A1 LYS 49 HG3 -0.02 0.16 0.15 -0.04 1.46 1.71 3iu7A1 LYS 49 HD2 -0.05 -0.00 0.17 -0.04 1.69 1.76 3iu7A1 LYS 49 HD3 -0.03 -0.10 0.05 -0.04 1.68 1.56 3iu7A1 LYS 49 HE2 -0.01 -0.11 -0.07 -0.04 2.99 2.76 3iu7A1 LYS 49 HE3 -0.03 0.05 0.08 -0.04 2.99 3.05 3iu7A1 MET 50 H -0.01 0.52 -0.18 -0.55 8.47 8.25 3iu7A1 MET 50 HA -0.01 0.02 0.32 -0.75 4.52 4.10 3iu7A1 MET 50 HB2 -0.00 0.08 0.12 -0.04 2.15 2.31 3iu7A1 MET 50 HB3 -0.00 -0.06 0.01 -0.04 2.03 1.95 3iu7A1 MET 50 HG2 0.03 0.04 -0.02 -0.04 2.63 2.63 3iu7A1 MET 50 HG3 0.01 0.14 -0.03 -0.04 2.56 2.64 3iu7A1 MET 50 HE3 0.03 0.03 -0.11 -0.04 2.10 2.02 3iu7A1 ARG 51 H -0.01 0.48 -0.22 -0.55 8.46 8.15 3iu7A1 ARG 51 HA -0.02 0.03 0.56 -0.75 4.34 4.15 3iu7A1 ARG 51 HB2 -0.01 0.19 0.17 -0.04 1.90 2.21 3iu7A1 ARG 51 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.75 3iu7A1 ARG 51 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 3iu7A1 ARG 51 HG3 -0.02 0.20 0.05 -0.04 1.67 1.87 3iu7A1 ARG 51 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 3iu7A1 ARG 51 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.17 3iu7A1 VAL 52 H -0.02 0.36 -0.24 -0.55 8.24 7.79 3iu7A1 VAL 52 HA -0.00 0.04 0.48 -0.75 4.13 3.88 3iu7A1 VAL 52 HB -0.03 0.16 0.18 -0.04 2.12 2.40 3iu7A1 VAL 52 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.80 3iu7A1 VAL 52 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94 3iu7A1 ALA 53 H -0.03 0.58 -0.03 -0.55 8.40 8.37 3iu7A1 ALA 53 HA -0.03 0.00 0.32 -0.75 4.34 3.88 3iu7A1 ALA 53 HB3 -0.04 0.05 -0.11 -0.04 1.41 1.27 3iu7A1 GLY 54 H -0.00 0.62 -0.32 -0.55 8.43 8.17 3iu7A1 GLY 54 HA2 0.02 -0.15 0.29 -0.51 4.01 3.66 3iu7A1 GLY 54 HA3 0.01 0.17 0.14 -0.51 4.01 3.82 3iu7A1 ARG 55 H 0.01 0.55 -0.07 -0.55 8.46 8.39 3iu7A1 ARG 55 HA 0.03 0.09 0.51 -0.75 4.34 4.22 3iu7A1 ARG 55 HB2 0.01 0.06 0.21 -0.04 1.90 2.15 3iu7A1 ARG 55 HB3 0.02 0.06 0.21 -0.04 1.80 2.04 3iu7A1 ARG 55 HG2 0.05 -0.07 -0.19 -0.04 1.67 1.42 3iu7A1 ARG 55 HG3 0.03 0.04 0.12 -0.04 1.67 1.82 3iu7A1 ARG 55 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 3iu7A1 ARG 55 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 3iu7A1 ILE 56 H 0.03 0.59 -0.14 -0.55 8.25 8.18 3iu7A1 ILE 56 HA 0.18 0.02 0.53 -0.75 4.18 4.15 3iu7A1 ILE 56 HB 0.02 0.09 0.10 -0.04 1.89 2.07 3iu7A1 ILE 56 HG12 0.03 -0.03 0.03 -0.04 1.49 1.47 3iu7A1 ILE 56 HG13 0.03 0.01 0.03 -0.04 1.21 1.24 3iu7A1 ILE 56 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 3iu7A1 ILE 56 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.77 3iu7A1 ALA 57 H 0.03 0.66 -0.12 -0.55 8.40 8.43 3iu7A1 ALA 57 HA 0.02 -0.03 0.35 -0.75 4.34 3.92 3iu7A1 ALA 57 HB3 0.01 0.01 -0.02 -0.04 1.41 1.37 3iu7A1 ALA 58 H 0.03 0.69 -0.24 -0.55 8.40 8.34 3iu7A1 ALA 58 HA 0.03 -0.01 0.44 -0.75 4.34 4.04 3iu7A1 ALA 58 HB3 0.05 0.02 -0.24 -0.04 1.41 1.20 3iu7A1 GLY 59 H 0.02 0.57 -0.31 -0.55 8.43 8.16 3iu7A1 GLY 59 HA2 -0.16 -0.02 0.36 -0.51 4.01 3.68 3iu7A1 GLY 59 HA3 -0.15 0.09 0.25 -0.51 4.01 3.69 3iu7A1 ALA 60 H -0.15 0.61 -0.12 -0.55 8.40 8.19 3iu7A1 ALA 60 HA -0.50 -0.00 0.47 -0.75 4.34 3.55 3iu7A1 ALA 60 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 3iu7A1 LEU 61 H -0.08 0.68 -0.19 -0.55 8.37 8.23 3iu7A1 LEU 61 HA -0.04 -0.04 0.34 -0.75 4.35 3.85 3iu7A1 LEU 61 HB2 0.00 0.02 0.03 -0.04 1.64 1.66 3iu7A1 LEU 61 HB3 0.01 0.13 0.09 -0.04 1.64 1.83 3iu7A1 LEU 61 HG 0.19 -0.02 -0.32 -0.04 1.64 1.45 3iu7A1 LEU 61 HD13 0.13 -0.03 0.02 -0.04 0.93 1.02 3iu7A1 LEU 61 HD23 0.02 -0.00 -0.25 -0.04 0.89 0.62 3iu7A1 ALA 62 H -0.09 0.64 -0.17 -0.55 8.40 8.23 3iu7A1 ALA 62 HA 0.01 -0.00 0.46 -0.75 4.34 4.05 3iu7A1 ALA 62 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 3iu7A1 GLU 63 H -0.26 0.62 -0.16 -0.55 8.60 8.26 3iu7A1 GLU 63 HA -0.12 0.01 0.46 -0.75 4.29 3.89 3iu7A1 GLU 63 HB2 -0.29 0.09 0.11 -0.04 2.09 1.96 3iu7A1 GLU 63 HB3 -0.09 -0.06 -0.02 -0.04 1.99 1.78 3iu7A1 GLU 63 HG2 -0.27 0.06 0.04 -0.04 2.34 2.13 3iu7A1 GLU 63 HG3 -0.28 -0.01 -0.02 -0.04 2.34 1.99 3iu7A1 ALA 64 H -0.16 0.68 -0.12 -0.55 8.40 8.25 3iu7A1 ALA 64 HA -0.12 -0.00 0.50 -0.75 4.34 3.96 3iu7A1 ALA 64 HB3 -0.10 -0.01 0.06 -0.04 1.41 1.31 3iu7A1 GLY 65 H -0.34 0.73 -0.15 -0.55 8.43 8.13 3iu7A1 GLY 65 HA2 -1.14 -0.04 0.38 -0.51 4.01 2.69 3iu7A1 GLY 65 HA3 -1.53 0.06 0.31 -0.51 4.01 2.35 3iu7A1 LYS 66 H -0.24 0.50 -0.30 -0.55 8.42 7.83 3iu7A1 LYS 66 HA -0.11 -0.01 0.37 -0.75 4.32 3.82 3iu7A1 LYS 66 HB2 -0.08 0.07 0.13 -0.04 1.87 1.94 3iu7A1 LYS 66 HB3 -0.09 0.11 0.08 -0.04 1.79 1.85 3iu7A1 LYS 66 HG2 -0.04 -0.01 -0.06 -0.04 1.46 1.30 3iu7A1 LYS 66 HG3 -0.04 -0.04 0.08 -0.04 1.46 1.42 3iu7A1 LYS 66 HD2 -0.02 -0.06 -0.00 -0.04 1.69 1.57 3iu7A1 LYS 66 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.62 3iu7A1 LYS 66 HE2 -0.03 0.03 -0.05 -0.04 2.99 2.90 3iu7A1 LYS 66 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.86 3iu7A1 ALA 67 H -0.17 0.37 -0.44 -0.55 8.40 7.62 3iu7A1 ALA 67 HA -0.07 0.03 0.43 -0.75 4.34 3.98 3iu7A1 ALA 67 HB3 -0.08 -0.00 0.05 -0.04 1.41 1.34 3iu7A1 VAL 68 H -0.20 0.44 -0.34 -0.55 8.24 7.59 3iu7A1 VAL 68 HA -0.07 -0.10 0.38 -0.75 4.13 3.58 3iu7A1 VAL 68 HB -0.12 0.19 0.10 -0.04 2.12 2.25 3iu7A1 VAL 68 HG13 0.02 -0.04 -0.31 -0.04 0.97 0.60 3iu7A1 VAL 68 HG23 -0.19 -0.00 -0.01 -0.04 0.95 0.70 3iu7A1 ALA 69 H -0.03 0.24 0.23 -0.55 8.40 8.30 3iu7A1 ALA 69 HA 0.00 0.02 0.49 -0.75 4.34 4.10 3iu7A1 ALA 69 HB3 -0.01 0.04 -0.08 -0.04 1.41 1.32 3iu7A1 PRO 70 HA 0.01 0.10 0.22 -0.51 4.44 4.25 3iu7A1 PRO 70 HB2 0.01 0.07 0.06 -0.04 2.28 2.38 3iu7A1 PRO 70 HB3 0.02 -0.09 0.08 -0.04 2.02 1.99 3iu7A1 PRO 70 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 3iu7A1 PRO 70 HG3 0.03 0.01 -0.32 -0.04 2.03 1.71 3iu7A1 PRO 70 HD2 0.01 0.17 0.17 -0.04 3.68 3.99 3iu7A1 PRO 70 HD3 0.02 0.04 0.08 -0.04 3.65 3.75 3iu7A1 GLY 71 H 0.00 0.81 0.31 -0.55 8.43 9.01 3iu7A1 GLY 71 HA2 0.00 -0.04 0.33 -0.51 4.01 3.80 3iu7A1 GLY 71 HA3 0.00 0.11 0.48 -0.51 4.01 4.09 3iu7A1 VAL 72 H -0.01 0.44 -0.11 -0.55 8.24 8.01 3iu7A1 VAL 72 HA -0.01 0.02 0.64 -0.75 4.13 4.02 3iu7A1 VAL 72 HB -0.02 -0.03 0.16 -0.04 2.12 2.19 3iu7A1 VAL 72 HG13 -0.03 0.04 -0.06 -0.04 0.97 0.88 3iu7A1 VAL 72 HG23 -0.02 0.11 -0.03 -0.04 0.95 0.96 3iu7A1 THR 73 H -0.01 0.10 0.22 -0.55 8.28 8.04 3iu7A1 THR 73 HA -0.01 0.39 0.92 -0.75 4.39 4.94 3iu7A1 THR 73 HB -0.01 0.08 0.17 -0.04 4.32 4.52 3iu7A1 THR 73 HG23 -0.01 0.05 -0.03 -0.04 1.22 1.19 3iu7A1 THR 74 H -0.01 0.53 0.26 -0.55 8.28 8.51 3iu7A1 THR 74 HA -0.03 0.13 0.54 -0.75 4.39 4.28 3iu7A1 THR 74 HB -0.02 0.01 0.08 -0.04 4.32 4.35 3iu7A1 THR 74 HG23 -0.03 0.04 -0.07 -0.04 1.22 1.12 3iu7A1 ASP 75 H -0.01 0.55 0.04 -0.55 8.40 8.43 3iu7A1 ASP 75 HA -0.02 0.04 0.28 -0.75 4.63 4.17 3iu7A1 ASP 75 HB2 -0.02 -0.03 -0.05 -0.04 2.71 2.57 3iu7A1 ASP 75 HB3 -0.02 0.01 -0.04 -0.04 2.70 2.61 3iu7A1 GLU 76 H -0.02 0.12 -0.31 -0.55 8.60 7.85 3iu7A1 GLU 76 HA -0.02 0.05 0.53 -0.75 4.29 4.10 3iu7A1 GLU 76 HB2 -0.02 -0.07 0.13 -0.04 2.09 2.09 3iu7A1 GLU 76 HB3 -0.02 0.17 0.08 -0.04 1.99 2.18 3iu7A1 GLU 76 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 3iu7A1 GLU 76 HG3 -0.02 0.05 -0.12 -0.04 2.34 2.21 3iu7A1 LEU 77 H -0.03 0.33 -0.27 -0.55 8.37 7.85 3iu7A1 LEU 77 HA -0.05 0.09 0.45 -0.75 4.35 4.09 3iu7A1 LEU 77 HB2 -0.04 0.08 0.08 -0.04 1.64 1.72 3iu7A1 LEU 77 HB3 -0.06 -0.02 -0.05 -0.04 1.64 1.47 3iu7A1 LEU 77 HG -0.05 0.14 -0.01 -0.04 1.64 1.69 3iu7A1 LEU 77 HD13 -0.06 -0.02 -0.12 -0.04 0.93 0.68 3iu7A1 LEU 77 HD23 -0.09 0.04 -0.18 -0.04 0.89 0.62 3iu7A1 ASP 78 H -0.02 0.45 -0.13 -0.55 8.40 8.15 3iu7A1 ASP 78 HA 0.01 0.00 0.42 -0.75 4.63 4.31 3iu7A1 ASP 78 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.73 3iu7A1 ASP 78 HB3 -0.02 0.18 0.13 -0.04 2.70 2.95 3iu7A1 ARG 79 H -0.01 0.52 -0.12 -0.55 8.46 8.29 3iu7A1 ARG 79 HA 0.01 0.01 0.50 -0.75 4.34 4.11 3iu7A1 ARG 79 HB2 -0.02 0.02 0.11 -0.04 1.90 1.96 3iu7A1 ARG 79 HB3 -0.01 0.09 0.13 -0.04 1.80 1.97 3iu7A1 ARG 79 HG2 0.02 -0.00 -0.16 -0.04 1.67 1.49 3iu7A1 ARG 79 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3iu7A1 ARG 79 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 3iu7A1 ARG 79 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 3iu7A1 ILE 80 H -0.00 0.53 -0.20 -0.55 8.25 8.03 3iu7A1 ILE 80 HA 0.03 0.00 0.45 -0.75 4.18 3.91 3iu7A1 ILE 80 HB -0.03 0.11 0.14 -0.04 1.89 2.07 3iu7A1 ILE 80 HG12 -0.00 -0.05 -0.00 -0.04 1.49 1.39 3iu7A1 ILE 80 HG13 -0.01 0.06 0.07 -0.04 1.21 1.29 3iu7A1 ILE 80 HG23 -0.03 0.02 -0.29 -0.04 0.93 0.59 3iu7A1 ILE 80 HD13 -0.04 0.00 -0.05 -0.04 0.88 0.76 3iu7A1 ALA 81 H 0.01 0.58 -0.11 -0.55 8.40 8.32 3iu7A1 ALA 81 HA 0.01 0.03 0.41 -0.75 4.34 4.04 3iu7A1 ALA 81 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 3iu7A1 HIS 82 H 0.12 0.69 -0.08 -0.55 8.41 8.59 3iu7A1 HIS 82 HA -0.05 0.00 0.44 -0.75 4.63 4.27 3iu7A1 HIS 82 HB2 -0.04 -0.07 0.14 -0.04 3.26 3.25 3iu7A1 HIS 82 HB3 -0.03 0.07 0.20 -0.04 3.20 3.40 3iu7A1 HIS 82 HD2 -0.04 -0.03 -0.18 -0.04 6.97 6.67 3iu7A1 HIS 82 HE1 -0.14 0.07 -0.18 -0.04 7.75 7.46 3iu7A1 GLU 83 H 0.12 0.70 -0.06 -0.55 8.60 8.81 3iu7A1 GLU 83 HA 0.01 0.00 0.49 -0.75 4.29 4.04 3iu7A1 GLU 83 HB2 0.07 0.11 0.12 -0.04 2.09 2.35 3iu7A1 GLU 83 HB3 0.04 -0.07 0.01 -0.04 1.99 1.93 3iu7A1 GLU 83 HG2 0.11 -0.03 0.04 -0.04 2.34 2.42 3iu7A1 GLU 83 HG3 0.12 0.14 0.11 -0.04 2.34 2.67 3iu7A1 TYR 84 H 0.13 0.56 -0.23 -0.55 8.29 8.20 3iu7A1 TYR 84 HA -0.02 -0.00 0.46 -0.75 4.56 4.25 3iu7A1 TYR 84 HB2 -0.02 0.09 0.11 -0.04 3.06 3.20 3iu7A1 TYR 84 HB3 -0.03 0.05 0.13 -0.04 2.98 3.08 3iu7A1 TYR 84 HD2 -0.02 0.02 -0.15 -0.04 7.15 6.96 3iu7A1 TYR 84 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 3iu7A1 LEU 85 H 0.03 0.59 -0.11 -0.55 8.37 8.33 3iu7A1 LEU 85 HA -0.02 -0.02 0.40 -0.75 4.35 3.96 3iu7A1 LEU 85 HB2 -0.20 0.14 0.17 -0.04 1.64 1.71 3iu7A1 LEU 85 HB3 -0.13 -0.02 -0.17 -0.04 1.64 1.28 3iu7A1 LEU 85 HG 0.03 0.18 0.07 -0.04 1.64 1.88 3iu7A1 LEU 85 HD13 -0.07 -0.05 -0.08 -0.04 0.93 0.69 3iu7A1 LEU 85 HD23 0.03 -0.04 -0.19 -0.04 0.89 0.65 3iu7A1 VAL 86 H -0.22 0.62 -0.00 -0.55 8.24 8.09 3iu7A1 VAL 86 HA -0.23 0.13 0.32 -0.75 4.13 3.59 3iu7A1 VAL 86 HB -0.18 0.03 0.18 -0.04 2.12 2.11 3iu7A1 VAL 86 HG13 -0.09 -0.03 -0.09 -0.04 0.97 0.72 3iu7A1 VAL 86 HG23 -0.46 0.05 0.12 -0.04 0.95 0.62 3iu7A1 ASP 87 H -0.10 0.71 -0.12 -0.55 8.40 8.34 3iu7A1 ASP 87 HA 0.02 -0.01 0.48 -0.75 4.63 4.37 3iu7A1 ASP 87 HB2 -0.16 0.12 0.12 -0.04 2.71 2.74 3iu7A1 ASP 87 HB3 -0.07 -0.09 0.08 -0.04 2.70 2.57 3iu7A1 ASN 88 H -0.14 0.40 -0.47 -0.55 8.53 7.78 3iu7A1 ASN 88 HA -0.05 0.08 0.84 -0.75 4.76 4.88 3iu7A1 ASN 88 HB2 -0.14 0.16 0.16 -0.04 2.88 3.02 3iu7A1 ASN 88 HB3 -0.06 -0.11 0.16 -0.04 2.79 2.74 3iu7A1 ASN 88 HD21 -0.69 -0.10 -0.04 -0.04 7.03 6.16 3iu7A1 ASN 88 HD22 -0.81 0.40 0.04 -0.04 7.74 7.33 3iu7A1 GLY 89 H 0.01 0.57 -0.31 -0.55 8.43 8.14 3iu7A1 GLY 89 HA2 -0.19 0.00 0.28 -0.51 4.01 3.59 3iu7A1 GLY 89 HA3 0.22 -0.04 0.27 -0.51 4.01 3.95 3iu7A1 ALA 90 H -0.11 0.59 -0.18 -0.55 8.40 8.15 3iu7A1 ALA 90 HA -0.06 0.16 0.89 -0.75 4.34 4.57 3iu7A1 ALA 90 HB3 -0.05 -0.04 -0.12 -0.04 1.41 1.16 3iu7A1 TYR 91 H 0.09 0.67 0.32 -0.55 8.29 8.83 3iu7A1 TYR 91 HA -0.11 0.18 0.74 -0.75 4.56 4.62 3iu7A1 TYR 91 HB2 -0.01 0.15 -0.00 -0.04 3.06 3.16 3iu7A1 TYR 91 HB3 0.11 -0.11 0.13 -0.04 2.98 3.07 3iu7A1 TYR 91 HD2 -0.04 -0.08 -0.38 -0.04 7.15 6.61 3iu7A1 TYR 91 HE2 0.04 0.04 -0.05 -0.04 6.85 6.84 3iu7A1 PRO 92 HA -0.09 0.20 0.66 -0.51 4.44 4.71 3iu7A1 PRO 92 HB2 -0.14 -0.11 0.23 -0.04 2.28 2.21 3iu7A1 PRO 92 HB3 -0.09 0.15 0.22 -0.04 2.02 2.26 3iu7A1 PRO 92 HG2 -0.26 0.01 0.11 -0.04 2.03 1.86 3iu7A1 PRO 92 HG3 -0.35 0.08 0.11 -0.04 2.03 1.82 3iu7A1 PRO 92 HD2 -1.22 0.10 0.18 -0.04 3.68 2.71 3iu7A1 PRO 92 HD3 -0.59 0.25 0.27 -0.04 3.65 3.53 3iu7A1 SER 93 H -0.01 0.49 0.18 -0.55 8.46 8.58 3iu7A1 SER 93 HA 0.31 0.08 0.03 -0.75 4.49 4.16 3iu7A1 SER 93 HB2 -0.47 -0.06 -0.11 -0.04 3.95 3.26 3iu7A1 SER 93 HB3 -0.35 -0.06 -0.14 -0.04 3.93 3.34 3iu7A1 THR 94 H 0.00 0.09 -0.30 -0.55 8.28 7.52 3iu7A1 THR 94 HA 0.16 0.03 0.42 -0.75 4.39 4.25 3iu7A1 THR 94 HB -0.23 -0.01 -0.06 -0.04 4.32 3.98 3iu7A1 THR 94 HG23 -0.08 -0.03 -0.14 -0.04 1.22 0.92 3iu7A1 LEU 95 H 0.17 0.55 -0.32 -0.55 8.37 8.22 3iu7A1 LEU 95 HA 0.18 0.15 0.21 -0.75 4.35 4.14 3iu7A1 LEU 95 HB2 0.03 -0.13 -0.09 -0.04 1.64 1.40 3iu7A1 LEU 95 HB3 -0.05 0.11 0.13 -0.04 1.64 1.79 3iu7A1 LEU 95 HG 0.14 -0.01 -0.23 -0.04 1.64 1.49 3iu7A1 LEU 95 HD13 0.02 -0.05 -0.25 -0.04 0.93 0.61 3iu7A1 LEU 95 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.82 3iu7A1 GLY 96 H 0.19 0.76 0.25 -0.55 8.43 9.08 3iu7A1 GLY 96 HA2 0.17 -0.01 0.22 -0.51 4.01 3.88 3iu7A1 GLY 96 HA3 0.24 0.06 0.65 -0.51 4.01 4.45 3iu7A1 TYR 97 H 0.36 0.56 -0.42 -0.55 8.29 8.23 3iu7A1 TYR 97 HA -0.18 0.01 0.46 -0.75 4.56 4.09 3iu7A1 TYR 97 HB2 0.01 0.31 0.00 -0.04 3.06 3.34 3iu7A1 TYR 97 HB3 0.02 0.05 0.15 -0.04 2.98 3.15 3iu7A1 TYR 97 HD2 -1.04 0.01 -0.10 -0.04 7.15 5.97 3iu7A1 TYR 97 HE2 -0.32 -0.05 -0.12 -0.04 6.85 6.31 3iu7A1 LYS 98 H -0.20 0.23 0.04 -0.55 8.42 7.94 3iu7A1 LYS 98 HA -0.06 0.26 0.25 -0.75 4.32 4.01 3iu7A1 LYS 98 HB2 -0.03 0.09 -0.04 -0.04 1.87 1.84 3iu7A1 LYS 98 HB3 -0.03 0.03 0.21 -0.04 1.79 1.96 3iu7A1 LYS 98 HG2 -0.35 0.00 0.01 -0.04 1.46 1.09 3iu7A1 LYS 98 HG3 -1.23 -0.12 -0.25 -0.04 1.46 -0.18 3iu7A1 LYS 98 HD2 -0.30 0.01 -0.07 -0.04 1.69 1.29 3iu7A1 LYS 98 HD3 -0.18 0.03 0.02 -0.04 1.68 1.52 3iu7A1 LYS 98 HE2 -0.28 -0.09 0.00 -0.04 2.99 2.59 3iu7A1 LYS 98 HE3 -0.48 -0.04 -0.08 -0.04 2.99 2.36 3iu7A1 GLY 99 H 0.14 0.29 -0.65 -0.55 8.43 7.66 3iu7A1 GLY 99 HA2 0.15 -0.01 0.14 -0.51 4.01 3.77 3iu7A1 GLY 99 HA3 0.23 0.06 0.33 -0.51 4.01 4.12 3iu7A1 PHE 100 H 0.20 0.55 -0.48 -0.55 8.34 8.06 3iu7A1 PHE 100 HA -0.79 0.03 0.32 -0.75 4.62 3.43 3iu7A1 PHE 100 HB2 -0.80 0.08 0.10 -0.04 3.15 2.49 3iu7A1 PHE 100 HB3 -0.21 0.21 0.21 -0.04 3.06 3.23 3iu7A1 PHE 100 HD2 -1.44 0.15 -0.12 -0.04 7.28 5.83 3iu7A1 PHE 100 HE2 -0.34 0.07 -0.16 -0.04 7.38 6.91 3iu7A1 PHE 100 HZ -0.21 0.07 -0.07 -0.04 7.32 7.07 3iu7A1 PRO 101 HA -0.13 0.14 0.38 -0.51 4.44 4.32 3iu7A1 PRO 101 HB2 -0.20 -0.02 0.07 -0.04 2.28 2.09 3iu7A1 PRO 101 HB3 -0.15 0.07 0.10 -0.04 2.02 2.00 3iu7A1 PRO 101 HG2 -0.64 -0.03 0.02 -0.04 2.03 1.35 3iu7A1 PRO 101 HG3 -0.33 -0.01 0.06 -0.04 2.03 1.72 3iu7A1 PRO 101 HD2 -2.21 0.04 0.20 -0.04 3.68 1.67 3iu7A1 PRO 101 HD3 -0.59 0.24 0.20 -0.04 3.65 3.46 3iu7A1 LYS 102 H -0.56 0.14 -0.18 -0.55 8.42 7.27 3iu7A1 LYS 102 HA -0.06 0.20 0.84 -0.75 4.32 4.54 3iu7A1 LYS 102 HB2 -0.07 0.08 0.10 -0.04 1.87 1.93 3iu7A1 LYS 102 HB3 0.00 -0.17 0.19 -0.04 1.79 1.77 3iu7A1 LYS 102 HG2 -0.24 -0.05 -0.47 -0.04 1.46 0.66 3iu7A1 LYS 102 HG3 -0.14 0.05 -0.01 -0.04 1.46 1.32 3iu7A1 LYS 102 HD2 -0.07 -0.10 0.00 -0.04 1.69 1.48 3iu7A1 LYS 102 HD3 -0.09 0.01 0.10 -0.04 1.68 1.66 3iu7A1 LYS 102 HE2 -0.11 0.09 -0.09 -0.04 2.99 2.84 3iu7A1 LYS 102 HE3 -0.09 -0.11 -0.01 -0.04 2.99 2.75 3iu7A1 SER 103 H 0.05 0.12 0.16 -0.55 8.46 8.24 3iu7A1 SER 103 HA 0.07 0.13 0.53 -0.75 4.49 4.47 3iu7A1 SER 103 HB2 0.11 0.00 0.10 -0.04 3.95 4.12 3iu7A1 SER 103 HB3 0.07 0.01 0.14 -0.04 3.93 4.11 3iu7A1 CYS 104 H 0.12 0.24 0.00 -0.55 8.50 8.32 3iu7A1 CYS 104 HA -0.01 0.13 0.53 -0.75 4.58 4.48 3iu7A1 CYS 104 HB2 -0.01 0.13 0.03 -0.04 2.97 3.09 3iu7A1 CYS 104 HB3 0.01 0.06 -0.12 -0.04 2.97 2.88 3iu7A1 CYS 105 H -0.05 0.53 0.29 -0.55 8.50 8.73 3iu7A1 CYS 105 HA 0.08 0.36 1.05 -0.75 4.58 5.32 3iu7A1 CYS 105 HB2 -0.07 -0.06 0.03 -0.04 2.97 2.83 3iu7A1 CYS 105 HB3 -0.04 -0.08 -0.08 -0.04 2.97 2.73 3iu7A1 THR 106 H 0.02 0.52 -0.08 -0.55 8.28 8.20 3iu7A1 THR 106 HA -0.04 0.46 1.02 -0.75 4.39 5.08 3iu7A1 THR 106 HB -0.04 -0.02 -0.07 -0.04 4.32 4.15 3iu7A1 THR 106 HG23 -0.02 0.02 -0.19 -0.04 1.22 0.99 3iu7A1 SER 107 H -0.10 0.78 0.13 -0.55 8.46 8.73 3iu7A1 SER 107 HA -0.15 0.04 0.74 -0.75 4.49 4.36 3iu7A1 SER 107 HB2 -0.16 0.05 0.01 -0.04 3.95 3.80 3iu7A1 SER 107 HB3 -0.20 0.27 -0.32 -0.04 3.93 3.64 3iu7A1 LEU 108 H -0.17 0.09 0.08 -0.55 8.37 7.81 3iu7A1 LEU 108 HA -0.26 0.34 0.96 -0.75 4.35 4.65 3iu7A1 LEU 108 HB2 -0.18 -0.07 0.09 -0.04 1.64 1.44 3iu7A1 LEU 108 HB3 -0.32 -0.02 -0.03 -0.04 1.64 1.22 3iu7A1 LEU 108 HG -0.16 0.09 -0.07 -0.04 1.64 1.45 3iu7A1 LEU 108 HD13 -0.09 -0.02 -0.21 -0.04 0.93 0.57 3iu7A1 LEU 108 HD23 -0.10 -0.01 -0.09 -0.04 0.89 0.65 3iu7A1 ASN 109 H -0.54 0.48 0.36 -0.55 8.53 8.28 3iu7A1 ASN 109 HA -1.57 0.00 0.46 -0.75 4.76 2.90 3iu7A1 ASN 109 HB2 -0.73 0.01 -0.25 -0.04 2.88 1.87 3iu7A1 ASN 109 HB3 -2.02 0.07 0.07 -0.04 2.79 0.87 3iu7A1 ASN 109 HD21 -0.34 -0.02 -0.01 -0.04 7.03 6.62 3iu7A1 ASN 109 HD22 -0.37 0.09 -0.06 -0.04 7.74 7.36 3iu7A1 GLU 110 H -0.47 0.09 0.11 -0.55 8.60 7.78 3iu7A1 GLU 110 HA -0.05 0.17 0.42 -0.75 4.29 4.08 3iu7A1 GLU 110 HB2 0.06 -0.08 0.03 -0.04 2.09 2.07 3iu7A1 GLU 110 HB3 0.13 0.16 -0.12 -0.04 1.99 2.13 3iu7A1 GLU 110 HG2 -0.05 0.02 -0.29 -0.04 2.34 1.97 3iu7A1 GLU 110 HG3 0.09 0.03 -0.01 -0.04 2.34 2.41 3iu7A1 VAL 111 H -0.28 0.62 -0.19 -0.55 8.24 7.83 3iu7A1 VAL 111 HA -0.29 0.09 0.83 -0.75 4.13 4.00 3iu7A1 VAL 111 HB -0.26 -0.01 -0.01 -0.04 2.12 1.80 3iu7A1 VAL 111 HG13 -0.30 -0.03 -0.18 -0.04 0.97 0.41 3iu7A1 VAL 111 HG23 -0.37 -0.02 -0.00 -0.04 0.95 0.51 3iu7A1 ILE 112 H -0.24 0.40 0.23 -0.55 8.25 8.09 3iu7A1 ILE 112 HA -0.21 0.06 0.33 -0.75 4.18 3.61 3iu7A1 ILE 112 HB -0.38 0.00 -0.04 -0.04 1.89 1.43 3iu7A1 ILE 112 HG12 -0.11 0.00 -0.15 -0.04 1.49 1.19 3iu7A1 ILE 112 HG13 -0.13 0.00 -0.12 -0.04 1.21 0.91 3iu7A1 ILE 112 HG23 -0.36 -0.02 -0.22 -0.04 0.93 0.28 3iu7A1 ILE 112 HD13 -0.07 -0.01 -0.23 -0.04 0.88 0.53 3iu7A1 CYS 113 H -0.38 0.35 0.06 -0.55 8.50 7.98 3iu7A1 CYS 113 HA -0.25 0.07 0.28 -0.75 4.58 3.92 3iu7A1 CYS 113 HB2 -0.42 -0.04 -0.01 -0.04 2.97 2.45 3iu7A1 CYS 113 HB3 -0.49 0.22 -0.28 -0.04 2.97 2.38 3iu7A1 HIS 114 H -0.02 0.18 -0.00 -0.55 8.41 8.02 3iu7A1 HIS 114 HA -0.14 0.06 0.17 -0.75 4.63 3.96 3iu7A1 HIS 114 HB2 0.02 0.25 -0.05 -0.04 3.26 3.44 3iu7A1 HIS 114 HB3 0.22 0.00 0.09 -0.04 3.20 3.47 3iu7A1 HIS 114 HD2 -0.16 -0.05 -0.06 -0.04 6.97 6.67 3iu7A1 HIS 114 HE1 0.21 0.02 -0.08 -0.04 7.75 7.85 3iu7A1 GLY 115 H -0.06 -0.01 -0.54 -0.55 8.43 7.26 3iu7A1 GLY 115 HA2 -0.05 -0.04 0.34 -0.51 4.01 3.75 3iu7A1 GLY 115 HA3 -0.07 0.25 0.19 -0.51 4.01 3.86 3iu7A1 ILE 116 H 0.07 0.08 0.15 -0.55 8.25 8.00 3iu7A1 ILE 116 HA 0.10 0.26 0.71 -0.75 4.18 4.49 3iu7A1 ILE 116 HB 0.04 -0.12 0.12 -0.04 1.89 1.89 3iu7A1 ILE 116 HG12 -0.41 0.10 -0.04 -0.04 1.49 1.10 3iu7A1 ILE 116 HG13 0.12 -0.02 -0.00 -0.04 1.21 1.27 3iu7A1 ILE 116 HG23 -0.22 0.06 -0.09 -0.04 0.93 0.63 3iu7A1 ILE 116 HD13 0.14 -0.01 0.01 -0.04 0.88 0.99 3iu7A1 PRO 117 HA 0.00 -0.10 0.37 -0.51 4.44 4.20 3iu7A1 PRO 117 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.21 3iu7A1 PRO 117 HB3 -0.01 0.12 -0.23 -0.04 2.02 1.86 3iu7A1 PRO 117 HG2 0.04 -0.02 0.02 -0.04 2.03 2.03 3iu7A1 PRO 117 HG3 0.02 0.01 -0.11 -0.04 2.03 1.91 3iu7A1 PRO 117 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 3iu7A1 PRO 117 HD3 0.12 0.29 0.35 -0.04 3.65 4.37 3iu7A1 ASP 118 H -0.00 0.04 0.20 -0.55 8.40 8.09 3iu7A1 ASP 118 HA -0.01 0.16 0.70 -0.75 4.63 4.73 3iu7A1 ASP 118 HB2 0.01 0.01 -0.21 -0.04 2.71 2.49 3iu7A1 ASP 118 HB3 0.02 0.24 -0.55 -0.04 2.70 2.36 3iu7A1 SER 119 H 0.01 0.26 0.24 -0.55 8.46 8.42 3iu7A1 SER 119 HA -0.00 0.08 0.48 -0.75 4.49 4.29 3iu7A1 SER 119 HB2 -0.00 0.06 0.19 -0.04 3.95 4.15 3iu7A1 SER 119 HB3 -0.00 0.12 0.19 -0.04 3.93 4.20 3iu7A1 THR 120 H 0.02 -0.02 -0.42 -0.55 8.28 7.31 3iu7A1 THR 120 HA 0.02 0.07 0.40 -0.75 4.39 4.13 3iu7A1 THR 120 HB 0.01 -0.13 0.07 -0.04 4.32 4.24 3iu7A1 THR 120 HG23 0.01 0.03 -0.19 -0.04 1.22 1.03 3iu7A1 VAL 121 H 0.01 0.14 0.21 -0.55 8.24 8.04 3iu7A1 VAL 121 HA -0.00 0.17 0.69 -0.75 4.13 4.23 3iu7A1 VAL 121 HB 0.01 -0.07 0.14 -0.04 2.12 2.16 3iu7A1 VAL 121 HG13 0.00 0.02 -0.17 -0.04 0.97 0.79 3iu7A1 VAL 121 HG23 0.00 0.04 -0.00 -0.04 0.95 0.94 3iu7A1 ILE 122 H -0.01 0.78 0.24 -0.55 8.25 8.72 3iu7A1 ILE 122 HA -0.02 -0.01 0.47 -0.75 4.18 3.86 3iu7A1 ILE 122 HB -0.01 0.13 0.16 -0.04 1.89 2.12 3iu7A1 ILE 122 HG12 -0.04 -0.06 -0.10 -0.04 1.49 1.25 3iu7A1 ILE 122 HG13 -0.03 -0.05 -0.07 -0.04 1.21 1.03 3iu7A1 ILE 122 HG23 -0.01 -0.03 -0.25 -0.04 0.93 0.59 3iu7A1 ILE 122 HD13 -0.03 0.00 -0.17 -0.04 0.88 0.64 3iu7A1 THR 123 H 0.01 0.18 0.17 -0.55 8.28 8.09 3iu7A1 THR 123 HA 0.02 0.12 0.89 -0.75 4.39 4.66 3iu7A1 THR 123 HB 0.03 0.08 -0.14 -0.04 4.32 4.24 3iu7A1 THR 123 HG23 0.06 0.05 -0.07 -0.04 1.22 1.23 3iu7A1 ASP 124 H 0.04 0.12 0.15 -0.55 8.40 8.17 3iu7A1 ASP 124 HA 0.06 0.08 0.40 -0.75 4.63 4.42 3iu7A1 ASP 124 HB2 0.05 0.01 0.18 -0.04 2.71 2.91 3iu7A1 ASP 124 HB3 0.05 0.06 0.10 -0.04 2.70 2.87 3iu7A1 GLY 125 H 0.10 0.61 0.23 -0.55 8.43 8.82 3iu7A1 GLY 125 HA2 0.16 0.00 0.16 -0.51 4.01 3.82 3iu7A1 GLY 125 HA3 0.19 0.05 0.62 -0.51 4.01 4.35 3iu7A1 ASP 126 H 0.11 0.46 -0.07 -0.55 8.40 8.35 3iu7A1 ASP 126 HA -0.03 -0.02 0.40 -0.75 4.63 4.23 3iu7A1 ASP 126 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 3iu7A1 ASP 126 HB3 -0.14 0.00 -0.04 -0.04 2.70 2.48 3iu7A1 ILE 127 H -0.38 0.09 0.28 -0.55 8.25 7.69 3iu7A1 ILE 127 HA 0.01 0.29 0.76 -0.75 4.18 4.49 3iu7A1 ILE 127 HB -0.02 0.04 -0.04 -0.04 1.89 1.83 3iu7A1 ILE 127 HG12 -0.28 -0.14 0.23 -0.04 1.49 1.26 3iu7A1 ILE 127 HG13 -0.21 0.02 0.10 -0.04 1.21 1.07 3iu7A1 ILE 127 HG23 0.23 0.03 -0.18 -0.04 0.93 0.96 3iu7A1 ILE 127 HD13 0.11 0.01 -0.05 -0.04 0.88 0.91 3iu7A1 VAL 128 H -0.01 0.60 0.18 -0.55 8.24 8.46 3iu7A1 VAL 128 HA -0.12 0.12 0.82 -0.75 4.13 4.20 3iu7A1 VAL 128 HB 0.06 0.09 0.12 -0.04 2.12 2.34 3iu7A1 VAL 128 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.61 3iu7A1 VAL 128 HG23 -0.04 -0.01 -0.28 -0.04 0.95 0.59 3iu7A1 ASN 129 H -0.14 0.65 0.21 -0.55 8.53 8.71 3iu7A1 ASN 129 HA -0.17 0.31 1.00 -0.75 4.76 5.15 3iu7A1 ASN 129 HB2 -0.21 0.01 0.10 -0.04 2.88 2.74 3iu7A1 ASN 129 HB3 -0.15 -0.10 0.15 -0.04 2.79 2.64 3iu7A1 ASN 129 HD21 -0.27 -0.09 -0.38 -0.04 7.03 6.25 3iu7A1 ASN 129 HD22 -0.39 0.04 -0.19 -0.04 7.74 7.16 3iu7A1 ILE 130 H 0.02 0.63 0.42 -0.55 8.25 8.77 3iu7A1 ILE 130 HA -0.02 0.26 0.98 -0.75 4.18 4.65 3iu7A1 ILE 130 HB 0.12 0.01 0.11 -0.04 1.89 2.09 3iu7A1 ILE 130 HG12 -0.02 -0.04 -0.16 -0.04 1.49 1.22 3iu7A1 ILE 130 HG13 0.10 0.03 -0.24 -0.04 1.21 1.05 3iu7A1 ILE 130 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 3iu7A1 ILE 130 HD13 -0.21 0.00 -0.21 -0.04 0.88 0.42 3iu7A1 ASP 131 H -0.03 0.53 0.24 -0.55 8.40 8.59 3iu7A1 ASP 131 HA -0.02 0.25 0.98 -0.75 4.63 5.09 3iu7A1 ASP 131 HB2 -0.05 -0.00 -0.20 -0.04 2.71 2.41 3iu7A1 ASP 131 HB3 -0.04 -0.11 0.10 -0.04 2.70 2.61 3iu7A1 VAL 132 H -0.01 0.74 0.38 -0.55 8.24 8.80 3iu7A1 VAL 132 HA -0.02 0.10 0.98 -0.75 4.13 4.43 3iu7A1 VAL 132 HB -0.01 -0.05 -0.18 -0.04 2.12 1.83 3iu7A1 VAL 132 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.90 3iu7A1 VAL 132 HG23 -0.02 0.04 -0.04 -0.04 0.95 0.89 3iu7A1 THR 133 H -0.05 0.26 0.24 -0.55 8.28 8.17 3iu7A1 THR 133 HA -0.06 0.43 1.12 -0.75 4.39 5.13 3iu7A1 THR 133 HB -0.34 -0.13 0.02 -0.04 4.32 3.82 3iu7A1 THR 133 HG23 -0.61 0.01 -0.23 -0.04 1.22 0.36 3iu7A1 ALA 134 H -0.03 0.57 0.37 -0.55 8.40 8.77 3iu7A1 ALA 134 HA -0.01 0.23 0.96 -0.75 4.34 4.77 3iu7A1 ALA 134 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 3iu7A1 TYR 135 H 0.10 0.72 0.29 -0.55 8.29 8.85 3iu7A1 TYR 135 HA -0.29 0.39 0.92 -0.75 4.56 4.82 3iu7A1 TYR 135 HB2 -0.24 -0.10 -0.08 -0.04 3.06 2.61 3iu7A1 TYR 135 HB3 -0.01 0.08 0.16 -0.04 2.98 3.16 3iu7A1 TYR 135 HD2 -0.76 0.08 -0.23 -0.04 7.15 6.20 3iu7A1 TYR 135 HE2 -0.20 0.15 -0.47 -0.04 6.85 6.29 3iu7A1 ILE 136 H -0.38 0.68 0.26 -0.55 8.25 8.26 3iu7A1 ILE 136 HA -0.28 0.10 0.66 -0.75 4.18 3.90 3iu7A1 ILE 136 HB -0.10 0.09 -0.09 -0.04 1.89 1.75 3iu7A1 ILE 136 HG12 -0.08 -0.08 -0.16 -0.04 1.49 1.14 3iu7A1 ILE 136 HG13 -0.07 0.02 0.13 -0.04 1.21 1.25 3iu7A1 ILE 136 HG23 -0.08 -0.00 -0.19 -0.04 0.93 0.61 3iu7A1 ILE 136 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 3iu7A1 GLY 137 H -0.18 0.23 0.18 -0.55 8.43 8.11 3iu7A1 GLY 137 HA2 -0.11 0.04 0.38 -0.51 4.01 3.81 3iu7A1 GLY 137 HA3 -0.12 0.11 0.61 -0.51 4.01 4.09 3iu7A1 GLY 138 H -0.58 0.07 -0.32 -0.55 8.43 7.05 3iu7A1 GLY 138 HA2 -0.30 0.02 0.22 -0.51 4.01 3.44 3iu7A1 GLY 138 HA3 -0.12 0.07 0.38 -0.51 4.01 3.83 3iu7A1 VAL 139 H -0.43 0.28 -0.38 -0.55 8.24 7.17 3iu7A1 VAL 139 HA 0.03 0.20 0.87 -0.75 4.13 4.49 3iu7A1 VAL 139 HB 0.03 0.02 -0.05 -0.04 2.12 2.07 3iu7A1 VAL 139 HG13 -0.01 0.01 -0.28 -0.04 0.97 0.65 3iu7A1 VAL 139 HG23 -0.07 -0.00 -0.37 -0.04 0.95 0.47 3iu7A1 HIS 140 H 0.18 0.49 0.23 -0.55 8.41 8.76 3iu7A1 HIS 140 HA 0.02 0.45 1.08 -0.75 4.63 5.43 3iu7A1 HIS 140 HB2 0.02 -0.01 -0.10 -0.04 3.26 3.13 3iu7A1 HIS 140 HB3 -0.17 -0.04 -0.13 -0.04 3.20 2.81 3iu7A1 HIS 140 HD2 0.17 0.08 -0.65 -0.04 6.97 6.53 3iu7A1 HIS 140 HE1 -0.05 0.03 -0.13 -0.04 7.75 7.56 3iu7A1 GLY 141 H 0.03 0.49 0.29 -0.55 8.43 8.68 3iu7A1 GLY 141 HA2 0.04 0.12 0.71 -0.51 4.01 4.36 3iu7A1 GLY 141 HA3 0.02 0.04 0.08 -0.51 4.01 3.64 3iu7A1 ASP 142 H 0.04 0.19 0.09 -0.55 8.40 8.17 3iu7A1 ASP 142 HA 0.02 0.23 0.87 -0.75 4.63 5.00 3iu7A1 ASP 142 HB2 0.09 -0.03 -0.26 -0.04 2.71 2.47 3iu7A1 ASP 142 HB3 0.11 -0.02 -0.01 -0.04 2.70 2.74 3iu7A1 THR 143 H 0.02 0.68 0.32 -0.55 8.28 8.76 3iu7A1 THR 143 HA 0.01 0.12 0.55 -0.75 4.39 4.31 3iu7A1 THR 143 HB 0.08 -0.09 -0.20 -0.04 4.32 4.08 3iu7A1 THR 143 HG23 0.03 -0.02 -0.20 -0.04 1.22 0.99 3iu7A1 ASN 144 H -0.09 0.53 0.40 -0.55 8.53 8.83 3iu7A1 ASN 144 HA -0.05 0.26 0.88 -0.75 4.76 5.10 3iu7A1 ASN 144 HB2 -0.09 0.13 -0.01 -0.04 2.88 2.87 3iu7A1 ASN 144 HB3 -0.03 -0.09 -0.28 -0.04 2.79 2.35 3iu7A1 ASN 144 HD21 -0.04 0.07 -0.34 -0.04 7.03 6.69 3iu7A1 ASN 144 HD22 -0.00 -0.04 -0.27 -0.04 7.74 7.38 3iu7A1 ALA 145 H -0.17 0.55 0.41 -0.55 8.40 8.64 3iu7A1 ALA 145 HA -0.90 0.09 0.77 -0.75 4.34 3.55 3iu7A1 ALA 145 HB3 -0.40 0.03 0.04 -0.04 1.41 1.04 3iu7A1 THR 146 H -1.95 0.19 0.25 -0.55 8.28 6.22 3iu7A1 THR 146 HA -0.33 0.20 0.78 -0.75 4.39 4.27 3iu7A1 THR 146 HB -0.51 -0.01 0.16 -0.04 4.32 3.91 3iu7A1 THR 146 HG23 -0.14 -0.01 -0.24 -0.04 1.22 0.79 3iu7A1 PHE 147 H 0.05 0.70 0.29 -0.55 8.34 8.82 3iu7A1 PHE 147 HA 0.01 0.18 0.80 -0.75 4.62 4.85 3iu7A1 PHE 147 HB2 -0.06 -0.05 0.17 -0.04 3.15 3.17 3iu7A1 PHE 147 HB3 -0.02 0.16 0.03 -0.04 3.06 3.20 3iu7A1 PHE 147 HD2 -0.05 0.09 0.04 -0.04 7.28 7.32 3iu7A1 PHE 147 HE2 -0.05 -0.01 -0.01 -0.04 7.38 7.28 3iu7A1 PHE 147 HZ -0.04 0.01 -0.08 -0.04 7.32 7.17 3iu7A1 PRO 148 HA 0.09 0.13 0.75 -0.51 4.44 4.90 3iu7A1 PRO 148 HB2 0.08 0.09 -0.07 -0.04 2.28 2.35 3iu7A1 PRO 148 HB3 0.09 -0.04 0.08 -0.04 2.02 2.10 3iu7A1 PRO 148 HG2 0.09 0.05 0.10 -0.04 2.03 2.24 3iu7A1 PRO 148 HG3 0.08 0.01 0.09 -0.04 2.03 2.16 3iu7A1 PRO 148 HD2 0.17 0.12 0.28 -0.04 3.68 4.20 3iu7A1 PRO 148 HD3 0.07 0.16 0.21 -0.04 3.65 4.05 3iu7A1 ALA 149 H 0.08 0.66 0.18 -0.55 8.40 8.77 3iu7A1 ALA 149 HA 0.05 0.18 0.66 -0.75 4.34 4.47 3iu7A1 ALA 149 HB3 0.03 -0.03 -0.12 -0.04 1.41 1.25 3iu7A1 GLY 150 H 0.04 0.24 0.06 -0.55 8.43 8.22 3iu7A1 GLY 150 HA2 0.04 0.08 0.32 -0.51 4.01 3.94 3iu7A1 GLY 150 HA3 0.05 -0.04 0.49 -0.51 4.01 3.99 3iu7A1 ASP 151 H 0.05 0.11 0.18 -0.55 8.40 8.19 3iu7A1 ASP 151 HA 0.05 0.11 0.69 -0.75 4.63 4.72 3iu7A1 ASP 151 HB2 0.03 -0.02 0.18 -0.04 2.71 2.85 3iu7A1 ASP 151 HB3 0.03 0.04 -0.02 -0.04 2.70 2.71 3iu7A1 VAL 152 H 0.07 0.21 0.15 -0.55 8.24 8.12 3iu7A1 VAL 152 HA 0.13 0.07 0.61 -0.75 4.13 4.18 3iu7A1 VAL 152 HB 0.09 -0.02 0.08 -0.04 2.12 2.23 3iu7A1 VAL 152 HG13 0.19 0.03 -0.15 -0.04 0.97 1.00 3iu7A1 VAL 152 HG23 0.13 0.06 -0.24 -0.04 0.95 0.86 3iu7A1 ALA 153 H 0.07 0.17 0.21 -0.55 8.40 8.31 3iu7A1 ALA 153 HA -0.03 0.13 0.46 -0.75 4.34 4.14 3iu7A1 ALA 153 HB3 -0.17 0.02 0.13 -0.04 1.41 1.34 3iu7A1 ASP 154 H -0.06 0.20 0.18 -0.55 8.40 8.17 3iu7A1 ASP 154 HA -0.02 0.11 0.35 -0.75 4.63 4.32 3iu7A1 ASP 154 HB2 -0.06 -0.04 0.16 -0.04 2.71 2.74 3iu7A1 ASP 154 HB3 -0.03 0.06 0.02 -0.04 2.70 2.71 3iu7A1 GLU 155 H -0.18 0.09 -0.15 -0.55 8.60 7.82 3iu7A1 GLU 155 HA -0.05 0.13 0.26 -0.75 4.29 3.88 3iu7A1 GLU 155 HB2 -0.17 0.02 0.10 -0.04 2.09 2.00 3iu7A1 GLU 155 HB3 -0.45 -0.04 0.07 -0.04 1.99 1.52 3iu7A1 GLU 155 HG2 -0.08 -0.00 -0.13 -0.04 2.34 2.09 3iu7A1 GLU 155 HG3 -0.02 0.07 0.05 -0.04 2.34 2.40 3iu7A1 HIS 156 H -0.20 0.15 -0.35 -0.55 8.41 7.47 3iu7A1 HIS 156 HA 0.00 0.10 0.38 -0.75 4.63 4.35 3iu7A1 HIS 156 HB2 -0.04 0.06 0.09 -0.04 3.26 3.33 3iu7A1 HIS 156 HB3 0.20 0.03 -0.01 -0.04 3.20 3.39 3iu7A1 HIS 156 HD2 -0.17 0.05 -0.16 -0.04 6.97 6.65 3iu7A1 HIS 156 HE1 -1.66 0.04 0.03 -0.04 7.75 6.12 3iu7A1 ARG 157 H 0.07 0.63 -0.07 -0.55 8.46 8.54 3iu7A1 ARG 157 HA 0.09 0.03 0.42 -0.75 4.34 4.13 3iu7A1 ARG 157 HB2 0.05 0.08 -0.06 -0.04 1.90 1.93 3iu7A1 ARG 157 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 3iu7A1 ARG 157 HG2 0.03 -0.02 -0.24 -0.04 1.67 1.39 3iu7A1 ARG 157 HG3 0.05 -0.01 0.01 -0.04 1.67 1.68 3iu7A1 ARG 157 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 3iu7A1 ARG 157 HD3 0.03 0.03 -0.01 -0.04 3.22 3.22 3iu7A1 LEU 158 H 0.02 0.67 -0.10 -0.55 8.37 8.41 3iu7A1 LEU 158 HA -0.01 0.01 0.57 -0.75 4.35 4.16 3iu7A1 LEU 158 HB2 0.02 0.09 0.05 -0.04 1.64 1.76 3iu7A1 LEU 158 HB3 -0.06 -0.01 -0.03 -0.04 1.64 1.49 3iu7A1 LEU 158 HG -0.01 0.07 0.07 -0.04 1.64 1.73 3iu7A1 LEU 158 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 3iu7A1 LEU 158 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 3iu7A1 LEU 159 H 0.03 0.44 -0.27 -0.55 8.37 8.02 3iu7A1 LEU 159 HA -0.20 0.04 0.40 -0.75 4.35 3.83 3iu7A1 LEU 159 HB2 -0.18 0.06 0.09 -0.04 1.64 1.57 3iu7A1 LEU 159 HB3 0.02 0.13 0.15 -0.04 1.64 1.90 3iu7A1 LEU 159 HG -0.09 -0.03 -0.37 -0.04 1.64 1.11 3iu7A1 LEU 159 HD13 -0.61 0.03 -0.15 -0.04 0.93 0.16 3iu7A1 LEU 159 HD23 -0.00 -0.01 -0.19 -0.04 0.89 0.64 3iu7A1 VAL 160 H 0.06 0.47 -0.24 -0.55 8.24 7.99 3iu7A1 VAL 160 HA 0.15 -0.02 0.36 -0.75 4.13 3.86 3iu7A1 VAL 160 HB 0.09 0.12 0.16 -0.04 2.12 2.45 3iu7A1 VAL 160 HG13 0.19 -0.01 -0.11 -0.04 0.97 1.00 3iu7A1 VAL 160 HG23 0.08 0.03 -0.03 -0.04 0.95 0.98 3iu7A1 ASP 161 H 0.03 0.63 0.00 -0.55 8.40 8.51 3iu7A1 ASP 161 HA -0.05 0.02 0.44 -0.75 4.63 4.28 3iu7A1 ASP 161 HB2 -0.02 0.06 0.11 -0.04 2.71 2.82 3iu7A1 ASP 161 HB3 -0.02 -0.05 -0.02 -0.04 2.70 2.57 3iu7A1 ARG 162 H 0.00 0.68 -0.25 -0.55 8.46 8.34 3iu7A1 ARG 162 HA 0.16 0.02 0.55 -0.75 4.34 4.32 3iu7A1 ARG 162 HB2 0.08 0.14 0.09 -0.04 1.90 2.17 3iu7A1 ARG 162 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 3iu7A1 ARG 162 HG2 -0.46 -0.04 -0.01 -0.04 1.67 1.12 3iu7A1 ARG 162 HG3 -0.19 -0.04 -0.00 -0.04 1.67 1.39 3iu7A1 ARG 162 HD2 -0.28 0.06 -0.16 -0.04 3.22 2.79 3iu7A1 ARG 162 HD3 -1.88 0.00 -0.06 -0.04 3.22 1.24 3iu7A1 THR 163 H 0.07 0.62 -0.15 -0.55 8.28 8.27 3iu7A1 THR 163 HA 0.12 0.01 0.59 -0.75 4.39 4.35 3iu7A1 THR 163 HB 0.23 0.08 0.04 -0.04 4.32 4.62 3iu7A1 THR 163 HG23 0.17 -0.02 -0.29 -0.04 1.22 1.04 3iu7A1 ARG 164 H -0.23 0.62 -0.10 -0.55 8.46 8.21 3iu7A1 ARG 164 HA -0.92 0.02 0.53 -0.75 4.34 3.21 3iu7A1 ARG 164 HB2 -1.36 0.06 0.14 -0.04 1.90 0.70 3iu7A1 ARG 164 HB3 -0.42 0.14 0.16 -0.04 1.80 1.65 3iu7A1 ARG 164 HG2 -0.41 -0.05 -0.16 -0.04 1.67 1.01 3iu7A1 ARG 164 HG3 -0.97 -0.03 0.06 -0.04 1.67 0.69 3iu7A1 ARG 164 HD2 -0.22 0.01 -0.00 -0.04 3.22 2.96 3iu7A1 ARG 164 HD3 -0.22 -0.03 -0.00 -0.04 3.22 2.93 3iu7A1 GLU 165 H -0.12 0.55 -0.21 -0.55 8.60 8.27 3iu7A1 GLU 165 HA -0.16 -0.01 0.49 -0.75 4.29 3.86 3iu7A1 GLU 165 HB2 -0.06 0.05 0.12 -0.04 2.09 2.16 3iu7A1 GLU 165 HB3 0.05 0.09 0.16 -0.04 1.99 2.25 3iu7A1 GLU 165 HG2 -0.11 -0.00 -0.03 -0.04 2.34 2.16 3iu7A1 GLU 165 HG3 -0.54 -0.02 -0.21 -0.04 2.34 1.53 3iu7A1 ALA 166 H 0.04 0.68 -0.13 -0.55 8.40 8.43 3iu7A1 ALA 166 HA -0.15 0.00 0.44 -0.75 4.34 3.88 3iu7A1 ALA 166 HB3 0.21 0.02 0.11 -0.04 1.41 1.71 3iu7A1 THR 167 H -0.05 0.59 -0.27 -0.55 8.28 8.00 3iu7A1 THR 167 HA 0.00 -0.03 0.39 -0.75 4.39 4.00 3iu7A1 THR 167 HB -0.09 0.14 0.14 -0.04 4.32 4.47 3iu7A1 THR 167 HG23 0.04 -0.04 -0.17 -0.04 1.22 1.00 3iu7A1 MET 168 H -0.10 0.59 -0.08 -0.55 8.47 8.33 3iu7A1 MET 168 HA -0.01 -0.01 0.45 -0.75 4.52 4.19 3iu7A1 MET 168 HB2 -0.10 0.08 0.12 -0.04 2.15 2.20 3iu7A1 MET 168 HB3 -0.06 -0.06 0.01 -0.04 2.03 1.89 3iu7A1 MET 168 HG2 -0.13 0.25 0.07 -0.04 2.63 2.78 3iu7A1 MET 168 HG3 -0.08 -0.04 -0.01 -0.04 2.56 2.38 3iu7A1 MET 168 HE3 -0.02 -0.02 0.02 -0.04 2.10 2.04 3iu7A1 ARG 169 H -0.12 0.71 -0.13 -0.55 8.46 8.38 3iu7A1 ARG 169 HA -0.06 0.01 0.42 -0.75 4.34 3.95 3iu7A1 ARG 169 HB2 -0.15 0.12 0.12 -0.04 1.90 1.94 3iu7A1 ARG 169 HB3 -0.09 -0.05 -0.03 -0.04 1.80 1.58 3iu7A1 ARG 169 HG2 -0.14 -0.06 0.01 -0.04 1.67 1.44 3iu7A1 ARG 169 HG3 -0.22 0.11 0.03 -0.04 1.67 1.55 3iu7A1 ARG 169 HD2 -0.74 0.01 -0.11 -0.04 3.22 2.34 3iu7A1 ARG 169 HD3 -0.24 -0.02 -0.03 -0.04 3.22 2.88 3iu7A1 ALA 170 H -0.02 0.56 -0.23 -0.55 8.40 8.17 3iu7A1 ALA 170 HA 0.02 0.01 0.40 -0.75 4.34 4.03 3iu7A1 ALA 170 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 3iu7A1 ILE 171 H 0.02 0.62 -0.08 -0.55 8.25 8.26 3iu7A1 ILE 171 HA 0.05 -0.05 0.38 -0.75 4.18 3.80 3iu7A1 ILE 171 HB 0.01 0.15 0.18 -0.04 1.89 2.18 3iu7A1 ILE 171 HG12 0.05 -0.09 -0.00 -0.04 1.49 1.40 3iu7A1 ILE 171 HG13 0.06 0.14 0.07 -0.04 1.21 1.44 3iu7A1 ILE 171 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.69 3iu7A1 ILE 171 HD13 0.13 -0.03 -0.09 -0.04 0.88 0.85 3iu7A1 ASN 172 H -0.01 0.51 -0.31 -0.55 8.53 8.17 3iu7A1 ASN 172 HA -0.01 0.02 0.28 -0.75 4.76 4.30 3iu7A1 ASN 172 HB2 -0.02 0.11 0.13 -0.04 2.88 3.06 3iu7A1 ASN 172 HB3 -0.02 -0.06 0.11 -0.04 2.79 2.78 3iu7A1 ASN 172 HD21 -0.03 -0.08 -0.05 -0.04 7.03 6.82 3iu7A1 ASN 172 HD22 -0.04 -0.02 -0.07 -0.04 7.74 7.57 3iu7A1 THR 173 H 0.02 0.42 -0.58 -0.55 8.28 7.59 3iu7A1 THR 173 HA 0.01 0.08 0.60 -0.75 4.39 4.32 3iu7A1 THR 173 HB 0.02 -0.12 0.01 -0.04 4.32 4.19 3iu7A1 THR 173 HG23 0.01 0.06 -0.02 -0.04 1.22 1.23 3iu7A1 VAL 174 H 0.03 0.50 -0.21 -0.55 8.24 8.01 3iu7A1 VAL 174 HA 0.08 -0.03 0.42 -0.75 4.13 3.85 3iu7A1 VAL 174 HB 0.02 0.14 0.12 -0.04 2.12 2.36 3iu7A1 VAL 174 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.72 3iu7A1 VAL 174 HG23 0.17 0.01 -0.04 -0.04 0.95 1.05 3iu7A1 LYS 175 H 0.06 0.20 0.17 -0.55 8.42 8.30 3iu7A1 LYS 175 HA 0.02 0.10 0.59 -0.75 4.32 4.28 3iu7A1 LYS 175 HB2 0.02 0.09 -0.39 -0.04 1.87 1.55 3iu7A1 LYS 175 HB3 0.02 -0.09 -0.10 -0.04 1.79 1.59 3iu7A1 LYS 175 HG2 0.02 0.17 -0.16 -0.04 1.46 1.45 3iu7A1 LYS 175 HG3 0.01 0.13 -0.01 -0.04 1.46 1.55 3iu7A1 LYS 175 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 3iu7A1 LYS 175 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.52 3iu7A1 LYS 175 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 3iu7A1 LYS 175 HE3 0.01 0.05 0.05 -0.04 2.99 3.06 3iu7A1 PRO 176 HA 0.05 0.11 0.22 -0.51 4.44 4.31 3iu7A1 PRO 176 HB2 0.03 0.01 0.00 -0.04 2.28 2.28 3iu7A1 PRO 176 HB3 0.04 -0.06 0.06 -0.04 2.02 2.01 3iu7A1 PRO 176 HG2 0.02 0.09 -0.04 -0.04 2.03 2.06 3iu7A1 PRO 176 HG3 0.02 0.20 -0.00 -0.04 2.03 2.21 3iu7A1 PRO 176 HD2 0.02 0.14 -0.20 -0.04 3.68 3.59 3iu7A1 PRO 176 HD3 0.02 0.17 -0.02 -0.04 3.65 3.78 3iu7A1 GLY 177 H 0.04 0.73 0.35 -0.55 8.43 9.01 3iu7A1 GLY 177 HA2 0.03 -0.05 0.39 -0.51 4.01 3.88 3iu7A1 GLY 177 HA3 0.02 0.11 0.56 -0.51 4.01 4.19 3iu7A1 ARG 178 H 0.03 0.44 -0.34 -0.55 8.46 8.04 3iu7A1 ARG 178 HA 0.02 0.10 0.87 -0.75 4.34 4.57 3iu7A1 ARG 178 HB2 0.03 0.10 0.14 -0.04 1.90 2.13 3iu7A1 ARG 178 HB3 0.02 -0.01 0.04 -0.04 1.80 1.81 3iu7A1 ARG 178 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 3iu7A1 ARG 178 HG3 0.02 0.08 -0.08 -0.04 1.67 1.66 3iu7A1 ARG 178 HD2 0.02 0.36 0.07 -0.04 3.22 3.63 3iu7A1 ARG 178 HD3 0.01 -0.11 0.03 -0.04 3.22 3.11 3iu7A1 ALA 179 H 0.01 0.13 0.19 -0.55 8.40 8.17 3iu7A1 ALA 179 HA -0.00 0.22 0.66 -0.75 4.34 4.46 3iu7A1 ALA 179 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 3iu7A1 LEU 180 H -0.05 0.75 0.28 -0.55 8.37 8.81 3iu7A1 LEU 180 HA -0.13 0.06 0.37 -0.75 4.35 3.90 3iu7A1 LEU 180 HB2 -0.17 0.05 -0.06 -0.04 1.64 1.42 3iu7A1 LEU 180 HB3 -0.16 -0.02 0.03 -0.04 1.64 1.44 3iu7A1 LEU 180 HG -0.33 -0.06 -0.02 -0.04 1.64 1.19 3iu7A1 LEU 180 HD13 -0.75 0.01 -0.08 -0.04 0.93 0.06 3iu7A1 LEU 180 HD23 -0.39 -0.01 -0.02 -0.04 0.89 0.43 3iu7A1 SER 181 H -0.06 0.21 -0.30 -0.55 8.46 7.76 3iu7A1 SER 181 HA -0.11 0.04 0.38 -0.75 4.49 4.05 3iu7A1 SER 181 HB2 -0.05 -0.09 -0.05 -0.04 3.95 3.72 3iu7A1 SER 181 HB3 -0.06 0.09 0.09 -0.04 3.93 4.02 3iu7A1 VAL 182 H -0.03 0.59 -0.45 -0.55 8.24 7.79 3iu7A1 VAL 182 HA -0.00 -0.02 0.39 -0.75 4.13 3.75 3iu7A1 VAL 182 HB 0.01 -0.01 0.03 -0.04 2.12 2.11 3iu7A1 VAL 182 HG13 0.00 -0.01 0.04 -0.04 0.97 0.96 3iu7A1 VAL 182 HG23 0.01 0.12 -0.10 -0.04 0.95 0.93 3iu7A1 ILE 183 H -0.03 0.49 -0.28 -0.55 8.25 7.88 3iu7A1 ILE 183 HA 0.03 0.06 0.38 -0.75 4.18 3.90 3iu7A1 ILE 183 HB -0.06 0.16 0.17 -0.04 1.89 2.12 3iu7A1 ILE 183 HG12 0.08 0.04 -0.06 -0.04 1.49 1.51 3iu7A1 ILE 183 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.14 3iu7A1 ILE 183 HG23 0.09 -0.00 -0.13 -0.04 0.93 0.84 3iu7A1 ILE 183 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 3iu7A1 GLY 184 H -0.05 0.22 -0.12 -0.55 8.43 7.93 3iu7A1 GLY 184 HA2 0.06 0.07 0.18 -0.51 4.01 3.81 3iu7A1 GLY 184 HA3 -0.05 0.27 -0.10 -0.51 4.01 3.61 3iu7A1 ARG 185 H -0.00 0.45 -0.31 -0.55 8.46 8.04 3iu7A1 ARG 185 HA 0.04 -0.06 0.42 -0.75 4.34 3.98 3iu7A1 ARG 185 HB2 0.01 0.05 0.06 -0.04 1.90 1.97 3iu7A1 ARG 185 HB3 0.02 0.12 0.07 -0.04 1.80 1.97 3iu7A1 ARG 185 HG2 0.03 0.01 -0.11 -0.04 1.67 1.56 3iu7A1 ARG 185 HG3 0.02 -0.07 0.02 -0.04 1.67 1.60 3iu7A1 ARG 185 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 3iu7A1 ARG 185 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 3iu7A1 VAL 186 H 0.03 0.68 -0.18 -0.55 8.24 8.23 3iu7A1 VAL 186 HA 0.05 -0.00 0.44 -0.75 4.13 3.86 3iu7A1 VAL 186 HB 0.03 0.18 0.16 -0.04 2.12 2.46 3iu7A1 VAL 186 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.68 3iu7A1 VAL 186 HG23 0.02 0.01 -0.01 -0.04 0.95 0.92 3iu7A1 ILE 187 H 0.08 0.55 -0.08 -0.55 8.25 8.24 3iu7A1 ILE 187 HA 0.13 -0.01 0.32 -0.75 4.18 3.88 3iu7A1 ILE 187 HB 0.13 0.16 0.19 -0.04 1.89 2.33 3iu7A1 ILE 187 HG12 0.06 -0.03 -0.11 -0.04 1.49 1.37 3iu7A1 ILE 187 HG13 0.08 0.09 0.07 -0.04 1.21 1.40 3iu7A1 ILE 187 HG23 0.12 -0.05 -0.11 -0.04 0.93 0.85 3iu7A1 ILE 187 HD13 0.11 -0.04 -0.07 -0.04 0.88 0.85 3iu7A1 GLU 188 H 0.11 0.66 -0.09 -0.55 8.60 8.74 3iu7A1 GLU 188 HA 0.13 -0.01 0.45 -0.75 4.29 4.11 3iu7A1 GLU 188 HB2 0.15 0.08 0.25 -0.04 2.09 2.53 3iu7A1 GLU 188 HB3 0.10 0.04 0.15 -0.04 1.99 2.24 3iu7A1 GLU 188 HG2 0.08 0.03 -0.01 -0.04 2.34 2.39 3iu7A1 GLU 188 HG3 0.11 -0.03 0.12 -0.04 2.34 2.51 3iu7A1 SER 189 H 0.08 0.57 -0.19 -0.55 8.46 8.38 3iu7A1 SER 189 HA 0.03 -0.01 0.38 -0.75 4.49 4.13 3iu7A1 SER 189 HB2 0.05 0.06 0.14 -0.04 3.95 4.16 3iu7A1 SER 189 HB3 0.08 0.10 0.13 -0.04 3.93 4.20 3iu7A1 TYR 190 H 0.21 0.54 -0.22 -0.55 8.29 8.27 3iu7A1 TYR 190 HA -0.01 -0.01 0.41 -0.75 4.56 4.19 3iu7A1 TYR 190 HB2 0.06 0.05 0.12 -0.04 3.06 3.25 3iu7A1 TYR 190 HB3 0.10 0.09 0.17 -0.04 2.98 3.30 3iu7A1 TYR 190 HD2 0.12 0.02 -0.03 -0.04 7.15 7.21 3iu7A1 TYR 190 HE2 0.13 0.01 0.02 -0.04 6.85 6.98 3iu7A1 ALA 191 H 0.20 0.70 -0.01 -0.55 8.40 8.75 3iu7A1 ALA 191 HA 0.27 -0.01 0.34 -0.75 4.34 4.19 3iu7A1 ALA 191 HB3 0.23 -0.01 -0.04 -0.04 1.41 1.55 3iu7A1 ASN 192 H 0.01 0.56 -0.32 -0.55 8.53 8.23 3iu7A1 ASN 192 HA -0.04 0.06 0.43 -0.75 4.76 4.46 3iu7A1 ASN 192 HB2 -0.02 0.13 0.16 -0.04 2.88 3.10 3iu7A1 ASN 192 HB3 -0.04 -0.09 0.09 -0.04 2.79 2.71 3iu7A1 ASN 192 HD21 0.04 -0.11 0.02 -0.04 7.03 6.94 3iu7A1 ASN 192 HD22 0.02 -0.04 -0.01 -0.04 7.74 7.66 3iu7A1 ARG 193 H -0.35 0.45 -0.34 -0.55 8.46 7.68 3iu7A1 ARG 193 HA -0.37 -0.02 0.32 -0.75 4.34 3.52 3iu7A1 ARG 193 HB2 -1.56 0.17 0.15 -0.04 1.90 0.62 3iu7A1 ARG 193 HB3 -0.90 -0.09 0.10 -0.04 1.80 0.87 3iu7A1 ARG 193 HG2 -0.28 -0.08 0.07 -0.04 1.67 1.34 3iu7A1 ARG 193 HG3 -0.31 0.23 0.18 -0.04 1.67 1.73 3iu7A1 ARG 193 HD2 -0.56 0.03 0.06 -0.04 3.22 2.71 3iu7A1 ARG 193 HD3 -0.29 -0.07 0.03 -0.04 3.22 2.84 3iu7A1 PHE 194 H -0.49 0.46 -0.41 -0.55 8.34 7.34 3iu7A1 PHE 194 HA -0.31 0.12 0.60 -0.75 4.62 4.28 3iu7A1 PHE 194 HB2 -1.52 0.06 0.04 -0.04 3.15 1.69 3iu7A1 PHE 194 HB3 -0.79 -0.07 0.09 -0.04 3.06 2.25 3iu7A1 PHE 194 HD2 -0.35 0.03 -0.04 -0.04 7.28 6.88 3iu7A1 PHE 194 HE2 -0.82 -0.02 -0.06 -0.04 7.38 6.44 3iu7A1 PHE 194 HZ -0.33 -0.03 -0.03 -0.04 7.32 6.88 3iu7A1 GLY 195 H -0.19 0.43 -0.26 -0.55 8.43 7.87 3iu7A1 GLY 195 HA2 -0.03 0.02 0.24 -0.51 4.01 3.72 3iu7A1 GLY 195 HA3 -0.03 -0.01 0.53 -0.51 4.01 3.99 3iu7A1 TYR 196 H -0.09 0.31 -0.13 -0.55 8.29 7.83 3iu7A1 TYR 196 HA 0.06 0.25 0.38 -0.75 4.56 4.50 3iu7A1 TYR 196 HB2 0.10 -0.06 -0.05 -0.04 3.06 3.00 3iu7A1 TYR 196 HB3 0.08 -0.02 -0.06 -0.04 2.98 2.94 3iu7A1 TYR 196 HD2 0.10 0.04 -0.15 -0.04 7.15 7.09 3iu7A1 TYR 196 HE2 -0.08 -0.03 -0.06 -0.04 6.85 6.63 3iu7A1 ASN 197 H 0.17 0.65 0.23 -0.55 8.53 9.02 3iu7A1 ASN 197 HA 0.10 0.15 0.89 -0.75 4.76 5.15 3iu7A1 ASN 197 HB2 0.08 0.09 0.06 -0.04 2.88 3.08 3iu7A1 ASN 197 HB3 0.07 -0.09 -0.05 -0.04 2.79 2.68 3iu7A1 ASN 197 HD21 0.07 -0.05 -0.16 -0.04 7.03 6.85 3iu7A1 ASN 197 HD22 0.08 0.64 -0.11 -0.04 7.74 8.31 3iu7A1 VAL 198 H 0.11 0.16 0.07 -0.55 8.24 8.03 3iu7A1 VAL 198 HA 0.11 0.14 0.65 -0.75 4.13 4.28 3iu7A1 VAL 198 HB 0.16 -0.09 0.08 -0.04 2.12 2.23 3iu7A1 VAL 198 HG13 0.20 0.12 -0.18 -0.04 0.97 1.07 3iu7A1 VAL 198 HG23 0.15 0.01 -0.11 -0.04 0.95 0.96 3iu7A1 VAL 199 H 0.09 0.66 0.32 -0.55 8.24 8.76 3iu7A1 VAL 199 HA 0.08 -0.03 0.47 -0.75 4.13 3.90 3iu7A1 VAL 199 HB 0.10 0.04 0.19 -0.04 2.12 2.41 3iu7A1 VAL 199 HG13 0.18 -0.03 -0.12 -0.04 0.97 0.96 3iu7A1 VAL 199 HG23 0.02 0.02 -0.08 -0.04 0.95 0.87 3iu7A1 ARG 200 H 0.06 0.03 0.22 -0.55 8.46 8.22 3iu7A1 ARG 200 HA 0.25 0.14 0.73 -0.75 4.34 4.71 3iu7A1 ARG 200 HB2 -0.09 -0.04 0.10 -0.04 1.90 1.83 3iu7A1 ARG 200 HB3 -0.36 -0.00 0.02 -0.04 1.80 1.41 3iu7A1 ARG 200 HG2 -0.62 -0.03 -0.06 -0.04 1.67 0.92 3iu7A1 ARG 200 HG3 -0.09 0.17 -0.00 -0.04 1.67 1.70 3iu7A1 ARG 200 HD2 -0.18 0.02 0.01 -0.04 3.22 3.03 3iu7A1 ARG 200 HD3 -0.16 -0.04 0.01 -0.04 3.22 2.99 3iu7A1 ASP 201 H 0.03 0.01 0.10 -0.55 8.40 7.99 3iu7A1 ASP 201 HA -0.08 0.17 0.28 -0.75 4.63 4.24 3iu7A1 ASP 201 HB2 -0.22 -0.02 0.04 -0.04 2.71 2.47 3iu7A1 ASP 201 HB3 -0.33 0.05 0.08 -0.04 2.70 2.46 3iu7A1 PHE 202 H 0.12 0.04 -0.39 -0.55 8.34 7.56 3iu7A1 PHE 202 HA -0.02 0.14 0.66 -0.75 4.62 4.65 3iu7A1 PHE 202 HB2 -0.05 -0.05 -0.09 -0.04 3.15 2.92 3iu7A1 PHE 202 HB3 -0.04 0.07 -0.09 -0.04 3.06 2.96 3iu7A1 PHE 202 HD2 -0.19 -0.04 -0.12 -0.04 7.28 6.90 3iu7A1 PHE 202 HE2 -0.52 0.01 -0.13 -0.04 7.38 6.70 3iu7A1 PHE 202 HZ -0.24 0.02 -0.14 -0.04 7.32 6.92 3iu7A1 THR 203 H 0.13 0.24 0.09 -0.55 8.28 8.20 3iu7A1 THR 203 HA -0.02 0.12 0.89 -0.75 4.39 4.63 3iu7A1 THR 203 HB -0.17 0.14 -0.01 -0.04 4.32 4.24 3iu7A1 THR 203 HG23 -0.01 -0.01 -0.35 -0.04 1.22 0.80 3iu7A1 GLY 204 H -0.41 0.45 0.22 -0.55 8.43 8.15 3iu7A1 GLY 204 HA2 0.21 0.12 0.65 -0.51 4.01 4.48 3iu7A1 GLY 204 HA3 0.05 0.14 0.34 -0.51 4.01 4.02 3iu7A1 HIS 205 H -0.25 0.16 0.26 -0.55 8.41 8.03 3iu7A1 HIS 205 HA -0.07 0.22 0.88 -0.75 4.63 4.91 3iu7A1 HIS 205 HB2 0.07 -0.05 0.09 -0.04 3.26 3.33 3iu7A1 HIS 205 HB3 0.08 0.08 -0.26 -0.04 3.20 3.05 3iu7A1 HIS 205 HD2 0.16 0.11 -0.09 -0.04 6.97 7.10 3iu7A1 HIS 205 HE1 0.06 -0.01 -0.07 -0.04 7.75 7.68 3iu7A1 GLY 206 H -0.08 0.42 0.19 -0.55 8.43 8.41 3iu7A1 GLY 206 HA2 0.05 0.28 0.89 -0.51 4.01 4.72 3iu7A1 GLY 206 HA3 -0.04 -0.06 0.40 -0.51 4.01 3.80 3iu7A1 ILE 207 H 0.09 0.60 0.32 -0.55 8.25 8.72 3iu7A1 ILE 207 HA 0.17 0.20 0.66 -0.75 4.18 4.46 3iu7A1 ILE 207 HB 0.17 0.10 -0.21 -0.04 1.89 1.90 3iu7A1 ILE 207 HG12 0.14 0.07 -0.13 -0.04 1.49 1.54 3iu7A1 ILE 207 HG13 0.15 0.11 0.13 -0.04 1.21 1.56 3iu7A1 ILE 207 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.75 3iu7A1 ILE 207 HD13 0.15 -0.06 -0.22 -0.04 0.88 0.71 3iu7A1 GLY 208 H 0.18 0.60 0.13 -0.55 8.43 8.80 3iu7A1 GLY 208 HA2 0.11 0.13 0.60 -0.51 4.01 4.34 3iu7A1 GLY 208 HA3 0.13 -0.01 0.33 -0.51 4.01 3.95 3iu7A1 THR 209 H 0.14 0.14 0.17 -0.55 8.28 8.18 3iu7A1 THR 209 HA 0.17 0.31 0.92 -0.75 4.39 5.03 3iu7A1 THR 209 HB 0.13 0.12 0.24 -0.04 4.32 4.77 3iu7A1 THR 209 HG23 0.07 -0.00 0.10 -0.04 1.22 1.35 3iu7A1 THR 210 H 0.21 0.01 -0.23 -0.55 8.28 7.72 3iu7A1 THR 210 HA 0.30 0.23 0.70 -0.75 4.39 4.86 3iu7A1 THR 210 HB 0.17 -0.04 -0.02 -0.04 4.32 4.39 3iu7A1 THR 210 HG23 0.17 0.02 -0.06 -0.04 1.22 1.31 3iu7A1 PHE 211 H 0.04 0.14 -0.01 -0.55 8.34 7.96 3iu7A1 PHE 211 HA -0.57 0.08 0.29 -0.75 4.62 3.67 3iu7A1 PHE 211 HB2 -0.83 0.02 -0.03 -0.04 3.15 2.27 3iu7A1 PHE 211 HB3 -0.51 -0.04 0.01 -0.04 3.06 2.47 3iu7A1 PHE 211 HD2 -1.02 0.03 -0.14 -0.04 7.28 6.11 3iu7A1 PHE 211 HE2 -0.43 0.02 -0.23 -0.04 7.38 6.70 3iu7A1 PHE 211 HZ -0.22 -0.01 -0.20 -0.04 7.32 6.86 3iu7A1 HIS 212 H -0.00 0.06 -0.14 -0.55 8.41 7.79 3iu7A1 HIS 212 HA -0.02 0.34 0.80 -0.75 4.63 4.99 3iu7A1 HIS 212 HB2 -0.14 -0.03 0.07 -0.04 3.26 3.12 3iu7A1 HIS 212 HB3 -0.17 0.03 0.00 -0.04 3.20 3.02 3iu7A1 HIS 212 HD2 -1.47 0.04 -0.11 -0.04 6.97 5.38 3iu7A1 HIS 212 HE1 -1.93 0.02 -0.17 -0.04 7.75 5.62 3iu7A1 ASN 213 H 0.18 0.68 -0.03 -0.55 8.53 8.81 3iu7A1 ASN 213 HA 0.16 -0.12 0.32 -0.75 4.76 4.37 3iu7A1 ASN 213 HB2 0.21 -0.07 -0.00 -0.04 2.88 2.98 3iu7A1 ASN 213 HB3 0.17 0.05 -0.28 -0.04 2.79 2.69 3iu7A1 ASN 213 HD21 0.17 0.08 -0.04 -0.04 7.03 7.19 3iu7A1 ASN 213 HD22 0.19 -0.03 -0.25 -0.04 7.74 7.61 3iu7A1 GLY 214 H 0.12 0.17 -0.36 -0.55 8.43 7.82 3iu7A1 GLY 214 HA2 0.12 0.06 0.28 -0.51 4.01 3.96 3iu7A1 GLY 214 HA3 0.24 0.37 0.71 -0.51 4.01 4.82 3iu7A1 LEU 215 H -0.05 0.06 -0.25 -0.55 8.37 7.59 3iu7A1 LEU 215 HA -0.75 0.09 0.63 -0.75 4.35 3.56 3iu7A1 LEU 215 HB2 -2.41 0.08 0.06 -0.04 1.64 -0.68 3iu7A1 LEU 215 HB3 -0.55 -0.15 0.16 -0.04 1.64 1.06 3iu7A1 LEU 215 HG -0.59 -0.01 -0.48 -0.04 1.64 0.52 3iu7A1 LEU 215 HD13 -1.36 -0.01 -0.01 -0.04 0.93 -0.49 3iu7A1 LEU 215 HD23 -0.45 0.01 -0.07 -0.04 0.89 0.34 3iu7A1 VAL 216 H -0.33 0.19 0.18 -0.55 8.24 7.73 3iu7A1 VAL 216 HA -0.11 0.31 0.86 -0.75 4.13 4.44 3iu7A1 VAL 216 HB -0.13 -0.07 0.09 -0.04 2.12 1.98 3iu7A1 VAL 216 HG13 -0.11 -0.00 -0.22 -0.04 0.97 0.59 3iu7A1 VAL 216 HG23 -0.03 0.06 -0.13 -0.04 0.95 0.80 3iu7A1 VAL 217 H -0.17 0.69 -0.11 -0.55 8.24 8.10 3iu7A1 VAL 217 HA -0.33 0.12 0.76 -0.75 4.13 3.93 3iu7A1 VAL 217 HB -0.20 -0.16 0.05 -0.04 2.12 1.77 3iu7A1 VAL 217 HG13 -0.21 0.04 -0.11 -0.04 0.97 0.64 3iu7A1 VAL 217 HG23 -0.39 0.02 -0.31 -0.04 0.95 0.23 3iu7A1 LEU 218 H -0.31 0.14 0.02 -0.55 8.37 7.68 3iu7A1 LEU 218 HA -0.39 0.13 0.59 -0.75 4.35 3.92 3iu7A1 LEU 218 HB2 -0.45 0.02 0.09 -0.04 1.64 1.25 3iu7A1 LEU 218 HB3 -1.08 -0.04 0.04 -0.04 1.64 0.52 3iu7A1 LEU 218 HG -0.27 -0.03 -0.07 -0.04 1.64 1.23 3iu7A1 LEU 218 HD13 -0.33 0.00 -0.02 -0.04 0.93 0.54 3iu7A1 LEU 218 HD23 -0.16 0.02 -0.10 -0.04 0.89 0.60 3iu7A1 HIS 219 H -0.16 0.25 0.21 -0.55 8.41 8.16 3iu7A1 HIS 219 HA -0.02 0.17 0.84 -0.75 4.63 4.87 3iu7A1 HIS 219 HB2 0.11 0.17 0.09 -0.04 3.26 3.59 3iu7A1 HIS 219 HB3 0.08 -0.02 0.13 -0.04 3.20 3.34 3iu7A1 HIS 219 HD2 0.02 0.07 -0.14 -0.04 6.97 6.87 3iu7A1 HIS 219 HE1 0.07 0.14 -0.41 -0.04 7.75 7.50 3iu7A1 TYR 220 H -0.31 0.01 -0.07 -0.55 8.29 7.38 3iu7A1 TYR 220 HA 0.07 0.19 0.73 -0.75 4.56 4.79 3iu7A1 TYR 220 HB2 0.04 0.00 0.08 -0.04 3.06 3.14 3iu7A1 TYR 220 HB3 0.06 0.09 -0.04 -0.04 2.98 3.04 3iu7A1 TYR 220 HD2 0.03 0.14 -0.17 -0.04 7.15 7.10 3iu7A1 TYR 220 HE2 -0.01 0.12 -0.00 -0.04 6.85 6.92 3iu7A1 ASP 221 H 0.19 0.15 0.04 -0.55 8.40 8.24 3iu7A1 ASP 221 HA 0.02 0.04 0.38 -0.75 4.63 4.32 3iu7A1 ASP 221 HB2 0.07 0.07 0.06 -0.04 2.71 2.87 3iu7A1 ASP 221 HB3 0.09 0.00 0.15 -0.04 2.70 2.90 3iu7A1 GLN 222 H -0.04 0.23 0.03 -0.55 8.47 8.14 3iu7A1 GLN 222 HA 0.05 0.15 0.42 -0.75 4.36 4.23 3iu7A1 GLN 222 HB2 0.15 0.13 -0.09 -0.04 2.15 2.29 3iu7A1 GLN 222 HB3 -0.13 -0.00 0.08 -0.04 2.02 1.93 3iu7A1 GLN 222 HG2 0.07 0.05 -0.01 -0.04 2.40 2.47 3iu7A1 GLN 222 HG3 -0.00 -0.15 -0.02 -0.04 2.39 2.18 3iu7A1 GLN 222 HE21 0.05 0.02 0.01 -0.04 6.97 7.01 3iu7A1 GLN 222 HE22 0.10 0.03 0.01 -0.04 7.69 7.78 3iu7A1 PRO 223 HA -0.01 0.09 0.30 -0.51 4.44 4.31 3iu7A1 PRO 223 HB2 0.01 0.07 0.04 -0.04 2.28 2.35 3iu7A1 PRO 223 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 3iu7A1 PRO 223 HG2 0.01 0.04 -0.02 -0.04 2.03 2.02 3iu7A1 PRO 223 HG3 0.01 0.06 0.00 -0.04 2.03 2.07 3iu7A1 PRO 223 HD2 0.03 0.13 0.06 -0.04 3.68 3.86 3iu7A1 PRO 223 HD3 0.02 0.10 -0.06 -0.04 3.65 3.66 3iu7A1 ALA 224 H 0.01 0.05 -0.43 -0.55 8.40 7.48 3iu7A1 ALA 224 HA 0.01 0.14 0.41 -0.75 4.34 4.14 3iu7A1 ALA 224 HB3 0.01 -0.00 0.01 -0.04 1.41 1.39 3iu7A1 VAL 225 H -0.02 0.27 -0.21 -0.55 8.24 7.73 3iu7A1 VAL 225 HA -0.00 0.01 0.60 -0.75 4.13 3.98 3iu7A1 VAL 225 HB -0.06 0.05 0.13 -0.04 2.12 2.20 3iu7A1 VAL 225 HG13 -0.06 -0.03 -0.07 -0.04 0.97 0.77 3iu7A1 VAL 225 HG23 -0.06 -0.00 0.04 -0.04 0.95 0.89 3iu7A1 GLU 226 H 0.03 0.09 0.21 -0.55 8.60 8.38 3iu7A1 GLU 226 HA 0.01 0.23 0.26 -0.75 4.29 4.04 3iu7A1 GLU 226 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 3iu7A1 GLU 226 HB3 0.02 0.07 0.07 -0.04 1.99 2.11 3iu7A1 GLU 226 HG2 0.05 -0.02 -0.21 -0.04 2.34 2.12 3iu7A1 GLU 226 HG3 0.03 0.01 0.01 -0.04 2.34 2.35 3iu7A1 THR 227 H 0.03 -0.01 -0.15 -0.55 8.28 7.60 3iu7A1 THR 227 HA 0.13 0.03 0.25 -0.75 4.39 4.04 3iu7A1 THR 227 HB -0.06 -0.06 0.06 -0.04 4.32 4.22 3iu7A1 THR 227 HG23 0.07 0.02 -0.13 -0.04 1.22 1.14 3iu7A1 ILE 228 H 0.10 0.12 0.21 -0.55 8.25 8.13 3iu7A1 ILE 228 HA 0.02 0.19 1.16 -0.75 4.18 4.80 3iu7A1 ILE 228 HB 0.06 -0.08 0.07 -0.04 1.89 1.90 3iu7A1 ILE 228 HG12 0.04 0.07 -0.01 -0.04 1.49 1.55 3iu7A1 ILE 228 HG13 0.03 -0.00 -0.02 -0.04 1.21 1.17 3iu7A1 ILE 228 HG23 0.04 0.07 -0.19 -0.04 0.93 0.81 3iu7A1 ILE 228 HD13 0.02 0.03 -0.24 -0.04 0.88 0.64 3iu7A1 MET 229 H 0.04 0.81 0.22 -0.55 8.47 9.00 3iu7A1 MET 229 HA 0.11 0.03 0.60 -0.75 4.52 4.50 3iu7A1 MET 229 HB2 0.08 0.17 0.11 -0.04 2.15 2.47 3iu7A1 MET 229 HB3 0.16 -0.03 -0.09 -0.04 2.03 2.03 3iu7A1 MET 229 HG2 0.04 -0.05 -0.08 -0.04 2.63 2.49 3iu7A1 MET 229 HG3 0.01 0.07 -0.11 -0.04 2.56 2.48 3iu7A1 MET 229 HE3 0.02 0.04 -0.24 -0.04 2.10 1.88 3iu7A1 GLN 230 H 0.14 0.24 0.19 -0.55 8.47 8.49 3iu7A1 GLN 230 HA 0.07 0.14 0.83 -0.75 4.36 4.64 3iu7A1 GLN 230 HB2 0.12 -0.08 -0.01 -0.04 2.15 2.15 3iu7A1 GLN 230 HB3 0.07 0.09 -0.03 -0.04 2.02 2.11 3iu7A1 GLN 230 HG2 0.07 0.04 -0.15 -0.04 2.40 2.32 3iu7A1 GLN 230 HG3 0.11 0.13 -0.31 -0.04 2.39 2.27 3iu7A1 GLN 230 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 3iu7A1 GLN 230 HE22 0.05 0.03 -0.02 -0.04 7.69 7.70 3iu7A1 PRO 231 HA 0.03 0.18 0.16 -0.51 4.44 4.30 3iu7A1 PRO 231 HB2 0.03 -0.02 0.01 -0.04 2.28 2.26 3iu7A1 PRO 231 HB3 0.02 -0.05 -0.14 -0.04 2.02 1.81 3iu7A1 PRO 231 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 3iu7A1 PRO 231 HG3 0.03 0.20 0.07 -0.04 2.03 2.28 3iu7A1 PRO 231 HD2 0.04 0.08 0.18 -0.04 3.68 3.94 3iu7A1 PRO 231 HD3 0.04 0.12 0.23 -0.04 3.65 4.00 3iu7A1 GLY 232 H 0.02 0.73 0.35 -0.55 8.43 8.99 3iu7A1 GLY 232 HA2 0.02 -0.02 0.40 -0.51 4.01 3.91 3iu7A1 GLY 232 HA3 0.04 0.13 0.68 -0.51 4.01 4.36 3iu7A1 MET 233 H 0.09 0.50 -0.07 -0.55 8.47 8.44 3iu7A1 MET 233 HA 0.15 0.34 0.90 -0.75 4.52 5.15 3iu7A1 MET 233 HB2 0.20 -0.02 0.19 -0.04 2.15 2.49 3iu7A1 MET 233 HB3 0.32 -0.01 -0.02 -0.04 2.03 2.28 3iu7A1 MET 233 HG2 0.27 -0.01 -0.22 -0.04 2.63 2.63 3iu7A1 MET 233 HG3 0.17 0.07 -0.04 -0.04 2.56 2.72 3iu7A1 MET 233 HE3 0.18 -0.00 -0.06 -0.04 2.10 2.17 3iu7A1 THR 234 H 0.12 0.38 0.40 -0.55 8.28 8.62 3iu7A1 THR 234 HA -0.20 0.37 1.17 -0.75 4.39 4.97 3iu7A1 THR 234 HB -0.03 -0.00 0.13 -0.04 4.32 4.38 3iu7A1 THR 234 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 3iu7A1 PHE 235 H -0.48 0.54 0.40 -0.55 8.34 8.23 3iu7A1 PHE 235 HA -0.12 0.14 0.87 -0.75 4.62 4.76 3iu7A1 PHE 235 HB2 -0.16 -0.01 -0.19 -0.04 3.15 2.75 3iu7A1 PHE 235 HB3 -0.15 -0.01 -0.23 -0.04 3.06 2.62 3iu7A1 PHE 235 HD2 -0.07 0.07 -0.48 -0.04 7.28 6.76 3iu7A1 PHE 235 HE2 -0.03 -0.01 -0.18 -0.04 7.38 7.12 3iu7A1 PHE 235 HZ -0.03 0.01 -0.14 -0.04 7.32 7.12 3iu7A1 THR 236 H -0.07 0.45 0.33 -0.55 8.28 8.43 3iu7A1 THR 236 HA 0.01 0.32 1.03 -0.75 4.39 4.99 3iu7A1 THR 236 HB 0.00 0.09 -0.00 -0.04 4.32 4.37 3iu7A1 THR 236 HG23 -0.17 0.02 -0.05 -0.04 1.22 0.97 3iu7A1 ILE 237 H 0.11 0.49 0.35 -0.55 8.25 8.65 3iu7A1 ILE 237 HA 0.29 0.08 0.70 -0.75 4.18 4.50 3iu7A1 ILE 237 HB 0.12 -0.01 0.14 -0.04 1.89 2.10 3iu7A1 ILE 237 HG12 0.22 0.02 -0.02 -0.04 1.49 1.66 3iu7A1 ILE 237 HG13 0.32 -0.04 -0.40 -0.04 1.21 1.05 3iu7A1 ILE 237 HG23 0.11 0.01 -0.07 -0.04 0.93 0.94 3iu7A1 ILE 237 HD13 0.18 -0.01 -0.19 -0.04 0.88 0.83 3iu7A1 GLU 238 H 0.26 0.08 -0.00 -0.55 8.60 8.39 3iu7A1 GLU 238 HA -0.03 0.57 0.89 -0.75 4.29 4.97 3iu7A1 GLU 238 HB2 0.05 0.01 -0.07 -0.04 2.09 2.04 3iu7A1 GLU 238 HB3 0.08 -0.00 -0.32 -0.04 1.99 1.70 3iu7A1 GLU 238 HG2 0.25 -0.14 -0.25 -0.04 2.34 2.17 3iu7A1 GLU 238 HG3 0.31 0.02 -0.26 -0.04 2.34 2.36 3iu7A1 PRO 239 HA -0.55 0.01 0.21 -0.51 4.44 3.60 3iu7A1 PRO 239 HB2 -0.07 0.05 -0.10 -0.04 2.28 2.12 3iu7A1 PRO 239 HB3 -0.29 0.01 0.06 -0.04 2.02 1.76 3iu7A1 PRO 239 HG2 -0.04 0.03 0.07 -0.04 2.03 2.05 3iu7A1 PRO 239 HG3 -0.06 0.03 -0.04 -0.04 2.03 1.91 3iu7A1 PRO 239 HD2 -0.10 0.28 0.06 -0.04 3.68 3.88 3iu7A1 PRO 239 HD3 -0.30 -0.02 0.04 -0.04 3.65 3.33 3iu7A1 MET 240 H 0.00 0.14 0.19 -0.55 8.47 8.26 3iu7A1 MET 240 HA -0.06 0.33 0.86 -0.75 4.52 4.90 3iu7A1 MET 240 HB2 0.00 -0.12 0.16 -0.04 2.15 2.14 3iu7A1 MET 240 HB3 -0.09 0.02 -0.02 -0.04 2.03 1.90 3iu7A1 MET 240 HG2 -0.14 0.11 -0.09 -0.04 2.63 2.46 3iu7A1 MET 240 HG3 -0.05 0.09 -0.14 -0.04 2.56 2.42 3iu7A1 MET 240 HE3 -0.21 0.01 -0.16 -0.04 2.10 1.69 3iu7A1 ILE 241 H -0.03 0.73 0.28 -0.55 8.25 8.68 3iu7A1 ILE 241 HA 0.05 0.14 0.94 -0.75 4.18 4.55 3iu7A1 ILE 241 HB -0.01 0.00 0.07 -0.04 1.89 1.91 3iu7A1 ILE 241 HG12 0.08 0.02 -0.31 -0.04 1.49 1.24 3iu7A1 ILE 241 HG13 0.04 0.04 -0.43 -0.04 1.21 0.82 3iu7A1 ILE 241 HG23 0.07 -0.00 -0.23 -0.04 0.93 0.72 3iu7A1 ILE 241 HD13 0.15 -0.01 -0.10 -0.04 0.88 0.88 3iu7A1 ASN 242 H 0.04 0.80 0.28 -0.55 8.53 9.10 3iu7A1 ASN 242 HA -0.01 0.12 0.87 -0.75 4.76 4.99 3iu7A1 ASN 242 HB2 0.06 0.13 0.07 -0.04 2.88 3.10 3iu7A1 ASN 242 HB3 0.05 -0.06 -0.22 -0.04 2.79 2.53 3iu7A1 ASN 242 HD21 0.04 -0.05 -0.12 -0.04 7.03 6.86 3iu7A1 ASN 242 HD22 0.06 0.27 -0.26 -0.04 7.74 7.77 3iu7A1 LEU 243 H 0.00 0.54 0.24 -0.55 8.37 8.60 3iu7A1 LEU 243 HA 0.08 0.10 0.63 -0.75 4.35 4.41 3iu7A1 LEU 243 HB2 0.08 0.05 0.13 -0.04 1.64 1.86 3iu7A1 LEU 243 HB3 0.07 -0.05 -0.05 -0.04 1.64 1.57 3iu7A1 LEU 243 HG -0.14 0.02 -0.01 -0.04 1.64 1.47 3iu7A1 LEU 243 HD13 0.13 -0.01 -0.08 -0.04 0.93 0.92 3iu7A1 LEU 243 HD23 0.14 0.02 0.01 -0.04 0.89 1.03 3iu7A1 GLY 244 H 0.07 0.05 -0.15 -0.55 8.43 7.85 3iu7A1 GLY 244 HA2 0.07 0.23 0.69 -0.51 4.01 4.49 3iu7A1 GLY 244 HA3 0.07 -0.12 0.32 -0.51 4.01 3.77 3iu7A1 ALA 245 H 0.06 0.02 0.12 -0.55 8.40 8.06 3iu7A1 ALA 245 HA 0.06 0.19 0.45 -0.75 4.34 4.28 3iu7A1 ALA 245 HB3 0.05 -0.01 0.11 -0.04 1.41 1.52 3iu7A1 LEU 246 H 0.06 0.13 0.14 -0.55 8.37 8.16 3iu7A1 LEU 246 HA 0.10 0.18 0.41 -0.75 4.35 4.28 3iu7A1 LEU 246 HB2 0.07 -0.02 0.06 -0.04 1.64 1.70 3iu7A1 LEU 246 HB3 0.12 -0.06 0.05 -0.04 1.64 1.70 3iu7A1 LEU 246 HG 0.05 -0.02 0.00 -0.04 1.64 1.64 3iu7A1 LEU 246 HD13 0.02 -0.02 -0.00 -0.04 0.93 0.89 3iu7A1 LEU 246 HD23 0.07 -0.01 -0.38 -0.04 0.89 0.53 3iu7A1 ASP 247 H 0.07 -0.04 -0.19 -0.55 8.40 7.69 3iu7A1 ASP 247 HA 0.03 0.06 0.31 -0.75 4.63 4.28 3iu7A1 ASP 247 HB2 0.03 -0.09 0.01 -0.04 2.71 2.62 3iu7A1 ASP 247 HB3 -0.02 0.09 0.03 -0.04 2.70 2.76 3iu7A1 TYR 248 H -0.22 0.25 0.28 -0.55 8.29 8.06 3iu7A1 TYR 248 HA 0.03 0.14 1.03 -0.75 4.56 5.00 3iu7A1 TYR 248 HB2 0.02 0.07 -0.00 -0.04 3.06 3.11 3iu7A1 TYR 248 HB3 0.04 0.09 -0.27 -0.04 2.98 2.80 3iu7A1 TYR 248 HD2 0.07 0.18 -0.14 -0.04 7.15 7.22 3iu7A1 TYR 248 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.77 3iu7A1 GLU 249 H 0.17 0.66 0.34 -0.55 8.60 9.23 3iu7A1 GLU 249 HA 0.05 0.16 0.81 -0.75 4.29 4.57 3iu7A1 GLU 249 HB2 0.16 -0.02 -0.14 -0.04 2.09 2.05 3iu7A1 GLU 249 HB3 0.12 0.04 -0.00 -0.04 1.99 2.11 3iu7A1 GLU 249 HG2 0.04 0.06 -0.22 -0.04 2.34 2.19 3iu7A1 GLU 249 HG3 0.09 -0.06 -0.26 -0.04 2.34 2.07 3iu7A1 ILE 250 H 0.12 0.23 0.14 -0.55 8.25 8.18 3iu7A1 ILE 250 HA 0.08 0.37 0.92 -0.75 4.18 4.79 3iu7A1 ILE 250 HB 0.09 -0.03 0.05 -0.04 1.89 1.96 3iu7A1 ILE 250 HG12 0.17 0.05 -0.30 -0.04 1.49 1.38 3iu7A1 ILE 250 HG13 0.19 -0.12 -0.26 -0.04 1.21 0.98 3iu7A1 ILE 250 HG23 0.07 0.07 -0.39 -0.04 0.93 0.64 3iu7A1 ILE 250 HD13 0.13 0.03 -0.13 -0.04 0.88 0.86 3iu7A1 TRP 251 H 0.18 0.53 0.20 -0.55 7.97 8.34 3iu7A1 TRP 251 HA 0.03 0.13 0.54 -0.75 4.62 4.57 3iu7A1 TRP 251 HB2 0.08 -0.10 0.13 -0.04 3.23 3.30 3iu7A1 TRP 251 HB3 0.05 -0.11 0.12 -0.04 3.23 3.24 3iu7A1 TRP 251 HD1 0.04 0.01 -0.16 -0.04 7.22 7.07 3iu7A1 TRP 251 HE1 0.02 0.05 -0.08 -0.04 10.20 10.15 3iu7A1 TRP 251 HE3 0.05 -0.06 0.02 -0.04 7.59 7.56 3iu7A1 TRP 251 HZ2 -0.00 0.11 -0.21 -0.04 7.44 7.30 3iu7A1 TRP 251 HZ3 0.02 -0.03 -0.11 -0.04 7.13 6.96 3iu7A1 TRP 251 HH2 -0.01 -0.02 -0.43 -0.04 7.19 6.70 3iu7A1 ASP 252 H 0.12 0.16 0.18 -0.55 8.40 8.31 3iu7A1 ASP 252 HA 0.07 0.16 0.26 -0.75 4.63 4.36 3iu7A1 ASP 252 HB2 0.01 -0.04 0.12 -0.04 2.71 2.76 3iu7A1 ASP 252 HB3 0.02 0.06 0.02 -0.04 2.70 2.77 3iu7A1 ASP 253 H 0.25 -0.03 -0.31 -0.55 8.40 7.75 3iu7A1 ASP 253 HA 0.12 0.17 0.52 -0.75 4.63 4.68 3iu7A1 ASP 253 HB2 0.30 0.10 0.12 -0.04 2.71 3.19 3iu7A1 ASP 253 HB3 0.21 0.03 0.10 -0.04 2.70 3.00 3iu7A1 GLY 254 H 0.10 0.55 -0.43 -0.55 8.43 8.10 3iu7A1 GLY 254 HA2 -0.11 0.05 0.20 -0.51 4.01 3.64 3iu7A1 GLY 254 HA3 -0.31 0.15 0.40 -0.51 4.01 3.74 3iu7A1 TRP 255 H 0.25 -0.18 -0.44 -0.55 7.97 7.05 3iu7A1 TRP 255 HA 0.14 0.31 1.01 -0.75 4.62 5.33 3iu7A1 TRP 255 HB2 0.13 -0.15 0.01 -0.04 3.23 3.17 3iu7A1 TRP 255 HB3 0.25 0.14 -0.04 -0.04 3.23 3.54 3iu7A1 TRP 255 HD1 0.01 -0.02 -0.05 -0.04 7.22 7.12 3iu7A1 TRP 255 HE1 -0.01 0.06 -0.08 -0.04 10.20 10.12 3iu7A1 TRP 255 HE3 0.13 -0.07 0.04 -0.04 7.59 7.65 3iu7A1 TRP 255 HZ2 0.06 0.18 -0.14 -0.04 7.44 7.50 3iu7A1 TRP 255 HZ3 -0.07 -0.07 -0.02 -0.04 7.13 6.93 3iu7A1 TRP 255 HH2 -0.01 0.07 -0.00 -0.04 7.19 7.21 3iu7A1 THR 256 H 0.26 -0.11 0.05 -0.55 8.28 7.93 3iu7A1 THR 256 HA -0.03 0.20 -0.07 -0.75 4.39 3.73 3iu7A1 THR 256 HB -0.49 -0.15 0.11 -0.04 4.32 3.75 3iu7A1 THR 256 HG23 -1.21 0.01 -0.20 -0.04 1.22 -0.21 3iu7A1 VAL 257 H -0.23 0.51 0.26 -0.55 8.24 8.23 3iu7A1 VAL 257 HA -0.09 0.26 0.87 -0.75 4.13 4.42 3iu7A1 VAL 257 HB -0.43 -0.15 0.17 -0.04 2.12 1.68 3iu7A1 VAL 257 HG13 -0.19 -0.01 -0.16 -0.04 0.97 0.57 3iu7A1 VAL 257 HG23 -0.09 0.07 -0.11 -0.04 0.95 0.78 3iu7A1 VAL 258 H -0.07 0.73 0.39 -0.55 8.24 8.74 3iu7A1 VAL 258 HA -0.18 0.17 1.22 -0.75 4.13 4.58 3iu7A1 VAL 258 HB -0.00 0.08 0.00 -0.04 2.12 2.16 3iu7A1 VAL 258 HG13 -0.57 -0.02 -0.25 -0.04 0.97 0.09 3iu7A1 VAL 258 HG23 0.13 0.01 -0.15 -0.04 0.95 0.90 3iu7A1 THR 259 H -0.01 0.57 0.28 -0.55 8.28 8.57 3iu7A1 THR 259 HA 0.10 0.24 0.73 -0.75 4.39 4.70 3iu7A1 THR 259 HB 0.08 -0.07 0.10 -0.04 4.32 4.38 3iu7A1 THR 259 HG23 0.02 0.07 -0.01 -0.04 1.22 1.26 3iu7A1 LYS 260 H 0.09 0.72 0.26 -0.55 8.42 8.94 3iu7A1 LYS 260 HA 0.09 0.08 0.25 -0.75 4.32 3.98 3iu7A1 LYS 260 HB2 0.05 0.01 -0.03 -0.04 1.87 1.86 3iu7A1 LYS 260 HB3 0.05 0.00 -0.07 -0.04 1.79 1.73 3iu7A1 LYS 260 HG2 0.05 0.01 -0.16 -0.04 1.46 1.32 3iu7A1 LYS 260 HG3 0.05 -0.04 -0.44 -0.04 1.46 0.98 3iu7A1 LYS 260 HD2 0.01 -0.04 -0.09 -0.04 1.69 1.52 3iu7A1 LYS 260 HD3 0.01 0.01 -0.08 -0.04 1.68 1.58 3iu7A1 LYS 260 HE2 -0.05 0.28 -0.14 -0.04 2.99 3.03 3iu7A1 LYS 260 HE3 -0.07 -0.16 -0.03 -0.04 2.99 2.69 3iu7A1 ASP 261 H 0.07 0.09 -0.13 -0.55 8.40 7.89 3iu7A1 ASP 261 HA 0.06 0.21 0.49 -0.75 4.63 4.64 3iu7A1 ASP 261 HB2 0.06 0.06 0.15 -0.04 2.71 2.94 3iu7A1 ASP 261 HB3 0.05 0.01 0.07 -0.04 2.70 2.79 3iu7A1 ARG 262 H 0.10 0.30 -0.65 -0.55 8.46 7.66 3iu7A1 ARG 262 HA 0.13 0.05 0.23 -0.75 4.34 4.00 3iu7A1 ARG 262 HB2 0.13 0.11 0.11 -0.04 1.90 2.20 3iu7A1 ARG 262 HB3 0.16 -0.10 0.13 -0.04 1.80 1.95 3iu7A1 ARG 262 HG2 0.10 0.02 -0.58 -0.04 1.67 1.17 3iu7A1 ARG 262 HG3 0.11 -0.05 -0.09 -0.04 1.67 1.60 3iu7A1 ARG 262 HD2 0.15 -0.12 0.00 -0.04 3.22 3.21 3iu7A1 ARG 262 HD3 0.12 0.24 -0.04 -0.04 3.22 3.50 3iu7A1 LYS 263 H 0.12 -0.07 -0.51 -0.55 8.42 7.41 3iu7A1 LYS 263 HA 0.20 0.12 0.67 -0.75 4.32 4.55 3iu7A1 LYS 263 HB2 0.10 -0.12 0.04 -0.04 1.87 1.85 3iu7A1 LYS 263 HB3 0.11 0.01 0.02 -0.04 1.79 1.89 3iu7A1 LYS 263 HG2 0.05 0.04 -0.03 -0.04 1.46 1.49 3iu7A1 LYS 263 HG3 0.08 0.08 -0.09 -0.04 1.46 1.49 3iu7A1 LYS 263 HD2 0.06 -0.13 -0.00 -0.04 1.69 1.57 3iu7A1 LYS 263 HD3 0.05 0.07 -0.16 -0.04 1.68 1.60 3iu7A1 LYS 263 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 3iu7A1 LYS 263 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 3iu7A1 TRP 264 H 0.29 0.06 0.11 -0.55 7.97 7.89 3iu7A1 TRP 264 HA -0.08 0.14 -0.01 -0.75 4.62 3.91 3iu7A1 TRP 264 HB2 -0.13 -0.05 0.03 -0.04 3.23 3.03 3iu7A1 TRP 264 HB3 -0.21 0.10 0.03 -0.04 3.23 3.11 3iu7A1 TRP 264 HD1 -0.03 0.11 -0.26 -0.04 7.22 7.01 3iu7A1 TRP 264 HE1 -0.01 0.11 -0.03 -0.04 10.20 10.23 3iu7A1 TRP 264 HE3 -0.66 0.04 0.04 -0.04 7.59 6.97 3iu7A1 TRP 264 HZ2 -0.02 0.09 -0.01 -0.04 7.44 7.46 3iu7A1 TRP 264 HZ3 -0.20 0.22 0.15 -0.04 7.13 7.26 3iu7A1 TRP 264 HH2 -0.04 0.03 -0.11 -0.04 7.19 7.03 3iu7A1 THR 265 H 0.00 0.64 0.26 -0.55 8.28 8.64 3iu7A1 THR 265 HA -0.02 0.20 0.88 -0.75 4.39 4.70 3iu7A1 THR 265 HB -0.01 -0.05 -0.31 -0.04 4.32 3.91 3iu7A1 THR 265 HG23 -0.12 0.01 -0.30 -0.04 1.22 0.77 3iu7A1 ALA 266 H -0.06 0.54 0.32 -0.55 8.40 8.65 3iu7A1 ALA 266 HA -0.12 0.20 0.88 -0.75 4.34 4.54 3iu7A1 ALA 266 HB3 -0.01 0.00 -0.11 -0.04 1.41 1.25 3iu7A1 GLN 267 H -0.25 0.24 0.15 -0.55 8.47 8.06 3iu7A1 GLN 267 HA -0.04 0.45 0.86 -0.75 4.36 4.87 3iu7A1 GLN 267 HB2 -0.13 0.00 -0.26 -0.04 2.15 1.72 3iu7A1 GLN 267 HB3 -0.19 -0.09 -0.12 -0.04 2.02 1.58 3iu7A1 GLN 267 HG2 -0.10 -0.03 -0.37 -0.04 2.40 1.87 3iu7A1 GLN 267 HG3 -0.08 0.25 -0.42 -0.04 2.39 2.09 3iu7A1 GLN 267 HE21 -0.00 -0.12 -0.18 -0.04 6.97 6.63 3iu7A1 GLN 267 HE22 -0.01 0.36 -0.16 -0.04 7.69 7.84 3iu7A1 PHE 268 H 0.08 0.43 0.13 -0.55 8.34 8.44 3iu7A1 PHE 268 HA -0.14 0.15 0.39 -0.75 4.62 4.27 3iu7A1 PHE 268 HB2 -0.10 -0.00 -0.00 -0.04 3.15 3.00 3iu7A1 PHE 268 HB3 -0.16 0.03 0.10 -0.04 3.06 2.99 3iu7A1 PHE 268 HD2 -0.15 0.01 -0.17 -0.04 7.28 6.93 3iu7A1 PHE 268 HE2 -0.19 0.05 0.07 -0.04 7.38 7.27 3iu7A1 PHE 268 HZ -0.18 0.14 0.10 -0.04 7.32 7.35 3iu7A1 GLU 269 H -0.07 0.64 0.34 -0.55 8.60 8.97 3iu7A1 GLU 269 HA 0.01 0.43 1.05 -0.75 4.29 5.03 3iu7A1 GLU 269 HB2 0.01 0.06 -0.27 -0.04 2.09 1.84 3iu7A1 GLU 269 HB3 -0.03 -0.18 -0.04 -0.04 1.99 1.71 3iu7A1 GLU 269 HG2 0.04 0.06 -0.51 -0.04 2.34 1.88 3iu7A1 GLU 269 HG3 0.06 0.07 -0.15 -0.04 2.34 2.27 3iu7A1 HIS 270 H 0.09 0.44 0.40 -0.55 8.41 8.79 3iu7A1 HIS 270 HA 0.02 0.20 0.98 -0.75 4.63 5.07 3iu7A1 HIS 270 HB2 -0.00 -0.02 0.07 -0.04 3.26 3.27 3iu7A1 HIS 270 HB3 -0.02 0.00 0.04 -0.04 3.20 3.18 3iu7A1 HIS 270 HD2 -0.00 -0.02 -0.07 -0.04 6.97 6.84 3iu7A1 HIS 270 HE1 0.02 0.14 0.11 -0.04 7.75 7.98 3iu7A1 THR 271 H 0.12 0.13 0.28 -0.55 8.28 8.26 3iu7A1 THR 271 HA -0.03 0.18 0.85 -0.75 4.39 4.64 3iu7A1 THR 271 HB 0.01 -0.10 0.18 -0.04 4.32 4.37 3iu7A1 THR 271 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 3iu7A1 LEU 272 H -0.21 0.78 0.41 -0.55 8.37 8.80 3iu7A1 LEU 272 HA -0.17 0.16 1.00 -0.75 4.35 4.60 3iu7A1 LEU 272 HB2 -0.66 0.03 0.06 -0.04 1.64 1.03 3iu7A1 LEU 272 HB3 -0.32 0.04 -0.06 -0.04 1.64 1.25 3iu7A1 LEU 272 HG -0.10 0.04 -0.08 -0.04 1.64 1.46 3iu7A1 LEU 272 HD13 -0.08 0.01 -0.21 -0.04 0.93 0.60 3iu7A1 LEU 272 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 3iu7A1 LEU 273 H -0.16 0.66 0.41 -0.55 8.37 8.73 3iu7A1 LEU 273 HA -0.17 0.32 0.95 -0.75 4.35 4.71 3iu7A1 LEU 273 HB2 -0.07 0.01 0.03 -0.04 1.64 1.57 3iu7A1 LEU 273 HB3 -0.08 -0.04 0.18 -0.04 1.64 1.66 3iu7A1 LEU 273 HG -0.05 -0.00 -0.58 -0.04 1.64 0.97 3iu7A1 LEU 273 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.86 3iu7A1 LEU 273 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.71 3iu7A1 VAL 274 H -0.11 0.70 0.24 -0.55 8.24 8.53 3iu7A1 VAL 274 HA -0.03 0.22 0.76 -0.75 4.13 4.32 3iu7A1 VAL 274 HB 0.05 -0.01 0.15 -0.04 2.12 2.26 3iu7A1 VAL 274 HG13 0.05 0.03 -0.39 -0.04 0.97 0.61 3iu7A1 VAL 274 HG23 0.10 0.00 -0.06 -0.04 0.95 0.94 3iu7A1 THR 275 H -0.01 0.64 0.09 -0.55 8.28 8.44 3iu7A1 THR 275 HA -0.01 0.15 0.60 -0.75 4.39 4.38 3iu7A1 THR 275 HB -0.01 -0.04 0.11 -0.04 4.32 4.34 3iu7A1 THR 275 HG23 -0.03 0.05 -0.25 -0.04 1.22 0.95 3iu7A1 ASP 276 H 0.00 0.15 0.13 -0.55 8.40 8.14 3iu7A1 ASP 276 HA 0.01 0.15 0.75 -0.75 4.63 4.79 3iu7A1 ASP 276 HB2 0.00 -0.03 0.09 -0.04 2.71 2.73 3iu7A1 ASP 276 HB3 0.01 0.05 0.07 -0.04 2.70 2.79 3iu7A1 THR 277 H -0.00 -0.11 -0.20 -0.55 8.28 7.42 3iu7A1 THR 277 HA 0.00 0.26 0.81 -0.75 4.39 4.71 3iu7A1 THR 277 HB -0.00 0.07 0.05 -0.04 4.32 4.39 3iu7A1 THR 277 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.11 3iu7A1 GLY 278 H -0.00 -0.09 -0.12 -0.55 8.43 7.67 3iu7A1 GLY 278 HA2 0.00 0.26 0.77 -0.51 4.01 4.54 3iu7A1 GLY 278 HA3 -0.01 0.00 0.15 -0.51 4.01 3.64 3iu7A1 VAL 279 H -0.02 0.27 0.19 -0.55 8.24 8.13 3iu7A1 VAL 279 HA -0.05 0.24 1.00 -0.75 4.13 4.56 3iu7A1 VAL 279 HB -0.02 0.17 -0.17 -0.04 2.12 2.05 3iu7A1 VAL 279 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.81 3iu7A1 VAL 279 HG23 -0.09 -0.02 -0.13 -0.04 0.95 0.67 3iu7A1 GLU 280 H -0.08 0.66 0.32 -0.55 8.60 8.95 3iu7A1 GLU 280 HA -0.06 0.15 0.81 -0.75 4.29 4.44 3iu7A1 GLU 280 HB2 -0.04 -0.02 -0.04 -0.04 2.09 1.94 3iu7A1 GLU 280 HB3 -0.06 -0.04 0.09 -0.04 1.99 1.94 3iu7A1 GLU 280 HG2 -0.06 0.08 -0.34 -0.04 2.34 1.97 3iu7A1 GLU 280 HG3 -0.05 0.02 0.02 -0.04 2.34 2.29 3iu7A1 ILE 281 H -0.11 0.18 0.08 -0.55 8.25 7.85 3iu7A1 ILE 281 HA -0.16 0.14 0.85 -0.75 4.18 4.25 3iu7A1 ILE 281 HB -0.21 -0.00 0.11 -0.04 1.89 1.75 3iu7A1 ILE 281 HG12 -0.22 0.03 -0.04 -0.04 1.49 1.22 3iu7A1 ILE 281 HG13 -0.14 -0.04 -0.06 -0.04 1.21 0.92 3iu7A1 ILE 281 HG23 -0.62 -0.01 -0.17 -0.04 0.93 0.09 3iu7A1 ILE 281 HD13 -0.23 0.01 -0.03 -0.04 0.88 0.60 3iu7A1 LEU 282 H -0.09 0.69 0.36 -0.55 8.37 8.78 3iu7A1 LEU 282 HA -0.05 0.11 0.57 -0.75 4.35 4.23 3iu7A1 LEU 282 HB2 -0.03 0.01 0.02 -0.04 1.64 1.60 3iu7A1 LEU 282 HB3 -0.02 0.06 0.00 -0.04 1.64 1.64 3iu7A1 LEU 282 HG -0.08 0.01 -0.13 -0.04 1.64 1.40 3iu7A1 LEU 282 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.66 3iu7A1 LEU 282 HD23 -0.05 -0.01 -0.18 -0.04 0.89 0.61 3iu7A1 THR 283 H -0.04 0.11 -0.06 -0.55 8.28 7.74 3iu7A1 THR 283 HA 0.04 0.31 0.54 -0.75 4.39 4.53 3iu7A1 THR 283 HB 0.18 0.05 0.20 -0.04 4.32 4.71 3iu7A1 THR 283 HG23 0.06 0.07 -0.11 -0.04 1.22 1.19 3iu7A1 CYS 284 H -0.01 0.37 -0.43 -0.55 8.50 7.88 3iu7A1 CYS 284 HA 0.04 0.14 0.85 -0.75 4.58 4.86 3iu7A1 CYS 284 HB2 -0.04 0.07 -0.07 -0.04 2.97 2.90 3iu7A1 CYS 284 HB3 -0.02 -0.08 -0.06 -0.04 2.97 2.77 3iu7A1 LEU 285 H 0.03 0.14 0.00 -0.55 8.37 8.00 3iu7A1 LEU 285 HA 0.02 0.18 0.36 -0.75 4.35 4.16 3iu7A1 LEU 285 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 3iu7A1 LEU 285 HB3 0.02 0.03 0.03 -0.04 1.64 1.68 3iu7A1 LEU 285 HG 0.03 -0.01 -0.05 -0.04 1.64 1.58 3iu7A1 LEU 285 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 3iu7A1 LEU 285 HD23 0.00 0.04 -0.22 -0.04 0.89 0.67