============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 4 1.000 -8.634 -66.660 32.504 -99.200 -91.000 TRP 5 1.040 -6.442 -69.179 36.233 -99.200 -91.000 TRP6 5 1.020 -6.477 -70.590 34.351 -99.200 -91.000 TYR 10 0.840 -15.920 -67.147 30.120 -99.200 -91.000 TYR 21 0.840 -18.330 -51.724 16.618 -99.200 -91.000 TYR 41 0.840 -5.654 -21.679 11.059 -99.200 -91.000 TRP 48 1.040 -8.680 -11.814 8.137 -99.200 -91.000 TRP6 48 1.020 -6.525 -11.940 7.245 -99.200 -91.000 TRP 52 1.040 -9.824 -7.665 6.612 -99.200 -91.000 TRP6 52 1.020 -9.685 -5.386 7.083 -99.200 -91.000 TYR 62 0.840 -1.149 5.387 -3.614 -99.200 -91.000 TRP 69 1.040 -2.002 -2.373 2.937 -99.200 -91.000 TRP6 69 1.020 -3.703 -2.154 4.544 -99.200 -91.000 HIS 83 0.900 -3.687 -25.613 9.127 -99.200 -91.000 TRP 100 1.040 -7.841 -53.566 11.355 -99.200 -91.000 TRP6 100 1.020 -8.607 -54.055 13.536 -99.200 -91.000 TYR 105 0.840 -13.879 -55.527 16.102 -99.200 -91.000 HIS 106 0.900 -17.318 -60.034 10.150 -99.200 -91.000 HIS 107 0.900 -21.651 -54.971 14.127 -99.200 -91.000 PHE 121 1.000 -12.003 -67.609 27.392 -99.200 -91.000 TRP 128 1.040 -11.872 -76.619 37.073 -99.200 -91.000 TRP6 128 1.020 -12.562 -74.550 37.947 -99.200 -91.000 TYR 142 0.840 -17.486 -82.721 56.144 -99.200 -91.000 HIS 143 0.900 -18.561 -77.123 55.693 -99.200 -91.000 HIS 173 0.900 -28.197 -95.959 70.695 -99.200 -91.000 TYR 190 0.840 -15.422 -80.837 51.180 -99.200 -91.000 TYR 200 0.840 -11.204 -81.557 33.244 -99.200 -91.000 TYR 204 0.840 -10.497 -74.316 34.550 -99.200 -91.000 PHE 211 1.000 -5.441 -64.613 28.332 -99.200 -91.000 PHE 217 1.000 -9.553 -59.200 16.793 -99.200 -91.000 PHE 224 1.000 -5.931 -50.659 11.866 -99.200 -91.000 PHE 225 1.000 -7.215 -48.902 17.495 -99.200 -91.000 PHE 230 1.000 4.862 -44.729 14.287 -99.200 -91.000 HIS 233 0.900 4.529 -37.808 13.505 -99.200 -91.000 TYR 248 0.840 4.797 -18.317 5.953 -99.200 -91.000 PHE 251 1.000 3.295 -12.373 3.771 -99.200 -91.000 HIS 253 0.900 9.714 -11.507 -5.619 -99.200 -91.000 TRP 266 1.040 -0.428 5.093 -10.848 -99.200 -91.000 TRP6 266 1.020 -2.228 5.679 -9.450 -99.200 -91.000 TRP 267 1.040 -0.987 11.190 -5.228 -99.200 -91.000 TRP6 267 1.020 -3.013 10.158 -4.596 -99.200 -91.000 HIS 271 0.900 -5.330 10.824 -8.078 -99.200 -91.000 TRP 277 1.040 -0.388 26.190 -18.408 -99.200 -91.000 TRP6 277 1.020 -0.562 26.188 -16.063 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i2wB1 SER 14 HA 0.04 0.00 0.16 -0.75 4.49 3.94 3i2wB1 SER 14 HB2 0.05 -0.15 0.15 -0.04 3.95 3.96 3i2wB1 SER 14 HB3 0.06 0.07 0.08 -0.04 3.93 4.09 3i2wB1 ASP 15 H 0.04 0.09 0.09 -0.55 8.40 8.07 3i2wB1 ASP 15 HA 0.02 0.19 0.60 -0.75 4.63 4.68 3i2wB1 ASP 15 HB2 0.02 0.00 0.11 -0.04 2.71 2.80 3i2wB1 ASP 15 HB3 0.02 0.02 0.08 -0.04 2.70 2.78 3i2wB1 SER 16 H 0.07 0.04 -0.36 -0.55 8.46 7.67 3i2wB1 SER 16 HA 0.09 -0.02 0.28 -0.75 4.49 4.09 3i2wB1 SER 16 HB2 0.14 0.04 0.06 -0.04 3.95 4.15 3i2wB1 SER 16 HB3 0.15 0.08 0.02 -0.04 3.93 4.14 3i2wB1 PHE 17 H 0.09 0.10 0.17 -0.55 8.34 8.15 3i2wB1 PHE 17 HA -0.22 0.12 0.39 -0.75 4.62 4.15 3i2wB1 PHE 17 HB2 -0.34 0.01 0.13 -0.04 3.15 2.90 3i2wB1 PHE 17 HB3 -0.59 -0.06 0.08 -0.04 3.06 2.46 3i2wB1 PHE 17 HD2 -1.57 -0.01 -0.10 -0.04 7.28 5.56 3i2wB1 PHE 17 HE2 -1.24 0.01 -0.03 -0.04 7.38 6.08 3i2wB1 PHE 17 HZ -0.28 0.00 -0.06 -0.04 7.32 6.94 3i2wB1 TRP 18 H 0.15 -0.04 -0.43 -0.55 7.97 7.10 3i2wB1 TRP 18 HA -0.39 0.11 0.33 -0.75 4.62 3.92 3i2wB1 TRP 18 HB2 0.02 -0.05 -0.01 -0.04 3.23 3.15 3i2wB1 TRP 18 HB3 -0.07 0.03 0.01 -0.04 3.23 3.16 3i2wB1 TRP 18 HD1 0.06 -0.05 -0.01 -0.04 7.22 7.18 3i2wB1 TRP 18 HE1 -0.02 -0.00 -0.01 -0.04 10.20 10.12 3i2wB1 TRP 18 HE3 -0.79 0.01 -0.02 -0.04 7.59 6.75 3i2wB1 TRP 18 HZ2 -0.10 -0.01 0.01 -0.04 7.44 7.29 3i2wB1 TRP 18 HZ3 -0.82 0.10 -0.13 -0.04 7.13 6.23 3i2wB1 TRP 18 HH2 -0.14 0.22 0.09 -0.04 7.19 7.33 3i2wB1 GLU 19 H 0.12 0.23 -0.32 -0.55 8.60 8.09 3i2wB1 GLU 19 HA 0.29 0.04 0.48 -0.75 4.29 4.35 3i2wB1 GLU 19 HB2 0.09 0.09 0.04 -0.04 2.09 2.27 3i2wB1 GLU 19 HB3 0.03 -0.02 -0.12 -0.04 1.99 1.84 3i2wB1 GLU 19 HG2 0.07 0.28 0.03 -0.04 2.34 2.68 3i2wB1 GLU 19 HG3 0.10 -0.01 0.02 -0.04 2.34 2.40 3i2wB1 PRO 20 HA 0.19 0.02 0.26 -0.51 4.44 4.40 3i2wB1 PRO 20 HB2 0.09 0.01 0.02 -0.04 2.28 2.36 3i2wB1 PRO 20 HB3 0.17 0.00 0.09 -0.04 2.02 2.24 3i2wB1 PRO 20 HG2 0.11 0.03 0.09 -0.04 2.03 2.21 3i2wB1 PRO 20 HG3 0.32 0.06 0.10 -0.04 2.03 2.47 3i2wB1 PRO 20 HD2 0.15 0.11 0.17 -0.04 3.68 4.06 3i2wB1 PRO 20 HD3 0.37 0.12 0.23 -0.04 3.65 4.34 3i2wB1 GLY 21 H 0.08 0.13 0.14 -0.55 8.43 8.24 3i2wB1 GLY 21 HA2 -0.40 -0.02 0.38 -0.51 4.01 3.46 3i2wB1 GLY 21 HA3 -0.17 0.15 0.50 -0.51 4.01 3.99 3i2wB1 ASN 22 H -0.20 0.63 -0.45 -0.55 8.53 7.97 3i2wB1 ASN 22 HA -0.22 0.03 0.27 -0.75 4.76 4.08 3i2wB1 ASN 22 HB2 -0.16 0.38 -0.01 -0.04 2.88 3.05 3i2wB1 ASN 22 HB3 -0.13 -0.12 -0.01 -0.04 2.79 2.48 3i2wB1 ASN 22 HD21 -0.00 0.08 -0.04 -0.04 7.03 7.02 3i2wB1 ASN 22 HD22 -0.01 0.31 -0.37 -0.04 7.74 7.63 3i2wB1 TYR 23 H -0.62 0.13 -0.45 -0.55 8.29 6.79 3i2wB1 TYR 23 HA -0.24 0.09 0.51 -0.75 4.56 4.16 3i2wB1 TYR 23 HB2 -1.60 -0.05 0.12 -0.04 3.06 1.49 3i2wB1 TYR 23 HB3 -1.05 0.11 0.06 -0.04 2.98 2.06 3i2wB1 TYR 23 HD2 -0.30 -0.01 -0.19 -0.04 7.15 6.61 3i2wB1 TYR 23 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.75 3i2wB1 LYS 24 H -0.42 0.33 -0.64 -0.55 8.42 7.13 3i2wB1 LYS 24 HA -0.04 -0.00 0.31 -0.75 4.32 3.83 3i2wB1 LYS 24 HB2 -0.20 0.09 0.07 -0.04 1.87 1.80 3i2wB1 LYS 24 HB3 -0.10 -0.05 0.07 -0.04 1.79 1.67 3i2wB1 LYS 24 HG2 -0.59 -0.14 -0.06 -0.04 1.46 0.63 3i2wB1 LYS 24 HG3 -0.65 0.70 0.21 -0.04 1.46 1.69 3i2wB1 LYS 24 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.55 3i2wB1 LYS 24 HD3 -0.06 -0.06 0.01 -0.04 1.68 1.53 3i2wB1 LYS 24 HE2 -0.33 -0.05 0.07 -0.04 2.99 2.64 3i2wB1 LYS 24 HE3 -0.17 0.04 0.05 -0.04 2.99 2.88 3i2wB1 ARG 25 H -0.06 0.36 -0.16 -0.55 8.46 8.05 3i2wB1 ARG 25 HA 0.01 0.06 0.56 -0.75 4.34 4.22 3i2wB1 ARG 25 HB2 0.04 0.03 0.08 -0.04 1.90 2.00 3i2wB1 ARG 25 HB3 0.02 -0.00 0.09 -0.04 1.80 1.87 3i2wB1 ARG 25 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.58 3i2wB1 ARG 25 HG3 -0.02 0.21 0.13 -0.04 1.67 1.95 3i2wB1 ARG 25 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 3i2wB1 ARG 25 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 3i2wB1 THR 26 H 0.08 0.26 -0.27 -0.55 8.28 7.80 3i2wB1 THR 26 HA 0.11 0.06 0.27 -0.75 4.39 4.07 3i2wB1 THR 26 HB 0.24 0.16 0.15 -0.04 4.32 4.83 3i2wB1 THR 26 HG23 0.18 -0.01 -0.05 -0.04 1.22 1.31 3i2wB1 THR 27 H 0.14 0.37 -0.05 -0.55 8.28 8.19 3i2wB1 THR 27 HA 0.17 0.07 0.47 -0.75 4.39 4.34 3i2wB1 THR 27 HB 0.16 -0.02 0.08 -0.04 4.32 4.50 3i2wB1 THR 27 HG23 0.35 0.05 -0.05 -0.04 1.22 1.53 3i2wB1 LYS 28 H 0.06 0.71 -0.16 -0.55 8.42 8.47 3i2wB1 LYS 28 HA 0.05 -0.04 0.33 -0.75 4.32 3.90 3i2wB1 LYS 28 HB2 0.02 0.04 0.14 -0.04 1.87 2.04 3i2wB1 LYS 28 HB3 0.03 0.13 0.18 -0.04 1.79 2.10 3i2wB1 LYS 28 HG2 0.03 -0.03 -0.09 -0.04 1.46 1.34 3i2wB1 LYS 28 HG3 0.03 -0.07 0.08 -0.04 1.46 1.46 3i2wB1 LYS 28 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 3i2wB1 LYS 28 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 3i2wB1 LYS 28 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3i2wB1 LYS 28 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3i2wB1 ARG 29 H 0.08 0.32 -0.69 -0.55 8.46 7.62 3i2wB1 ARG 29 HA 0.06 -0.03 0.25 -0.75 4.34 3.86 3i2wB1 ARG 29 HB2 0.05 0.02 0.07 -0.04 1.90 2.00 3i2wB1 ARG 29 HB3 0.08 0.26 0.13 -0.04 1.80 2.23 3i2wB1 ARG 29 HG2 0.07 -0.01 -0.23 -0.04 1.67 1.46 3i2wB1 ARG 29 HG3 0.03 -0.05 0.03 -0.04 1.67 1.64 3i2wB1 ARG 29 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 3i2wB1 ARG 29 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 3i2wB1 ILE 30 H 0.13 0.39 -0.08 -0.55 8.25 8.14 3i2wB1 ILE 30 HA 0.30 0.05 0.59 -0.75 4.18 4.37 3i2wB1 ILE 30 HB 0.12 0.13 0.17 -0.04 1.89 2.28 3i2wB1 ILE 30 HG12 0.16 -0.01 0.06 -0.04 1.49 1.66 3i2wB1 ILE 30 HG13 0.14 0.09 0.16 -0.04 1.21 1.56 3i2wB1 ILE 30 HG23 0.17 -0.03 -0.21 -0.04 0.93 0.82 3i2wB1 ILE 30 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.87 3i2wB1 GLU 31 H 0.09 0.38 -0.10 -0.55 8.60 8.43 3i2wB1 GLU 31 HA 0.02 -0.01 0.52 -0.75 4.29 4.06 3i2wB1 GLU 31 HB2 0.02 -0.07 0.15 -0.04 2.09 2.15 3i2wB1 GLU 31 HB3 0.05 0.21 0.20 -0.04 1.99 2.41 3i2wB1 GLU 31 HG2 0.04 0.04 -0.16 -0.04 2.34 2.22 3i2wB1 GLU 31 HG3 0.03 -0.08 0.07 -0.04 2.34 2.32 3i2wB1 ASP 32 H 0.07 0.56 -0.00 -0.55 8.40 8.48 3i2wB1 ASP 32 HA 0.05 -0.02 0.59 -0.75 4.63 4.49 3i2wB1 ASP 32 HB2 0.05 0.12 0.14 -0.04 2.71 2.98 3i2wB1 ASP 32 HB3 0.02 -0.04 0.03 -0.04 2.70 2.67 3i2wB1 GLY 33 H 0.12 0.43 -0.49 -0.55 8.43 7.95 3i2wB1 GLY 33 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 3i2wB1 GLY 33 HA3 0.22 0.10 0.33 -0.51 4.01 4.15 3i2wB1 TYR 34 H -0.18 0.27 -0.03 -0.55 8.29 7.81 3i2wB1 TYR 34 HA -0.45 0.03 0.55 -0.75 4.56 3.94 3i2wB1 TYR 34 HB2 -1.00 -0.01 0.16 -0.04 3.06 2.18 3i2wB1 TYR 34 HB3 -0.26 0.13 0.22 -0.04 2.98 3.03 3i2wB1 TYR 34 HD2 -0.11 0.03 -0.02 -0.04 7.15 7.01 3i2wB1 TYR 34 HE2 0.15 0.03 -0.05 -0.04 6.85 6.94 3i2wB1 LYS 35 H 0.11 0.50 -0.05 -0.55 8.42 8.43 3i2wB1 LYS 35 HA -0.05 -0.04 0.36 -0.75 4.32 3.84 3i2wB1 LYS 35 HB2 0.05 0.11 0.22 -0.04 1.87 2.22 3i2wB1 LYS 35 HB3 0.03 -0.03 -0.07 -0.04 1.79 1.69 3i2wB1 LYS 35 HG2 0.05 -0.03 0.03 -0.04 1.46 1.47 3i2wB1 LYS 35 HG3 0.13 -0.03 0.07 -0.04 1.46 1.58 3i2wB1 LYS 35 HD2 0.08 -0.02 -0.02 -0.04 1.69 1.69 3i2wB1 LYS 35 HD3 0.06 0.04 -0.03 -0.04 1.68 1.72 3i2wB1 LYS 35 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 3i2wB1 LYS 35 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.96 3i2wB1 LEU 36 H 0.03 0.72 -0.10 -0.55 8.37 8.48 3i2wB1 LEU 36 HA 0.07 -0.06 0.62 -0.75 4.35 4.23 3i2wB1 LEU 36 HB2 0.02 0.15 0.13 -0.04 1.64 1.89 3i2wB1 LEU 36 HB3 0.20 -0.08 0.08 -0.04 1.64 1.79 3i2wB1 LEU 36 HG 0.01 0.14 0.07 -0.04 1.64 1.82 3i2wB1 LEU 36 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.73 3i2wB1 LEU 36 HD23 0.03 -0.02 0.00 -0.04 0.89 0.85 3i2wB1 CYS 37 H 0.14 0.62 -0.04 -0.55 8.50 8.67 3i2wB1 CYS 37 HA 0.15 -0.03 0.68 -0.75 4.58 4.62 3i2wB1 CYS 37 HB2 -0.02 0.16 0.22 -0.04 2.97 3.29 3i2wB1 CYS 37 HB3 0.11 -0.07 0.00 -0.04 2.97 2.97 3i2wB1 ASN 38 H -0.19 0.43 -0.04 -0.55 8.53 8.18 3i2wB1 ASN 38 HA -0.08 -0.01 0.51 -0.75 4.76 4.42 3i2wB1 ASN 38 HB2 -0.11 0.17 0.19 -0.04 2.88 3.09 3i2wB1 ASN 38 HB3 -0.06 -0.06 0.00 -0.04 2.79 2.63 3i2wB1 ASN 38 HD21 -0.24 -0.01 -0.04 -0.04 7.03 6.71 3i2wB1 ASN 38 HD22 -0.11 -0.01 -0.01 -0.04 7.74 7.57 3i2wB1 ASP 39 H -0.01 0.60 -0.11 -0.55 8.40 8.33 3i2wB1 ASP 39 HA -0.01 -0.00 0.33 -0.75 4.63 4.20 3i2wB1 ASP 39 HB2 0.04 0.06 0.21 -0.04 2.71 2.98 3i2wB1 ASP 39 HB3 0.01 -0.05 -0.01 -0.04 2.70 2.61 3i2wB1 LEU 40 H 0.00 0.68 -0.03 -0.55 8.37 8.48 3i2wB1 LEU 40 HA -0.06 -0.01 0.45 -0.75 4.35 3.98 3i2wB1 LEU 40 HB2 -0.09 0.06 0.17 -0.04 1.64 1.74 3i2wB1 LEU 40 HB3 -0.19 0.12 0.18 -0.04 1.64 1.71 3i2wB1 LEU 40 HG -0.23 -0.04 -0.08 -0.04 1.64 1.25 3i2wB1 LEU 40 HD13 -0.14 -0.02 0.04 -0.04 0.93 0.77 3i2wB1 LEU 40 HD23 -0.78 -0.00 0.01 -0.04 0.89 0.08 3i2wB1 GLN 41 H -0.05 0.56 -0.19 -0.55 8.47 8.24 3i2wB1 GLN 41 HA -0.05 -0.01 0.41 -0.75 4.36 3.95 3i2wB1 GLN 41 HB2 -0.03 0.14 0.19 -0.04 2.15 2.40 3i2wB1 GLN 41 HB3 -0.02 -0.05 0.03 -0.04 2.02 1.94 3i2wB1 GLN 41 HG2 -0.02 -0.03 0.08 -0.04 2.40 2.39 3i2wB1 GLN 41 HG3 -0.04 0.02 0.03 -0.04 2.39 2.37 3i2wB1 GLN 41 HE21 -0.00 -0.03 -0.17 -0.04 6.97 6.73 3i2wB1 GLN 41 HE22 -0.02 0.21 -0.37 -0.04 7.69 7.48 3i2wB1 GLN 42 H -0.03 0.64 -0.10 -0.55 8.47 8.44 3i2wB1 GLN 42 HA -0.02 -0.02 0.33 -0.75 4.36 3.90 3i2wB1 GLN 42 HB2 -0.01 0.01 0.12 -0.04 2.15 2.22 3i2wB1 GLN 42 HB3 -0.02 0.12 0.20 -0.04 2.02 2.28 3i2wB1 GLN 42 HG2 -0.01 -0.01 -0.25 -0.04 2.40 2.09 3i2wB1 GLN 42 HG3 -0.01 -0.05 0.06 -0.04 2.39 2.34 3i2wB1 GLN 42 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.89 3i2wB1 GLN 42 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 3i2wB1 LEU 43 H -0.03 0.63 -0.13 -0.55 8.37 8.30 3i2wB1 LEU 43 HA -0.02 -0.01 0.45 -0.75 4.35 4.01 3i2wB1 LEU 43 HB2 -0.02 0.01 0.11 -0.04 1.64 1.71 3i2wB1 LEU 43 HB3 -0.04 0.09 0.21 -0.04 1.64 1.85 3i2wB1 LEU 43 HG -0.02 -0.05 0.04 -0.04 1.64 1.57 3i2wB1 LEU 43 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 3i2wB1 LEU 43 HD23 -0.04 -0.01 -0.20 -0.04 0.89 0.60 3i2wB1 ILE 44 H -0.05 0.66 -0.08 -0.55 8.25 8.23 3i2wB1 ILE 44 HA -0.03 -0.01 0.38 -0.75 4.18 3.76 3i2wB1 ILE 44 HB -0.05 0.15 0.22 -0.04 1.89 2.17 3i2wB1 ILE 44 HG12 -0.06 -0.05 0.04 -0.04 1.49 1.38 3i2wB1 ILE 44 HG13 -0.07 -0.03 0.05 -0.04 1.21 1.12 3i2wB1 ILE 44 HG23 -0.04 -0.02 -0.10 -0.04 0.93 0.74 3i2wB1 ILE 44 HD13 -0.12 0.01 -0.05 -0.04 0.88 0.68 3i2wB1 GLN 45 H -0.02 0.69 -0.03 -0.55 8.47 8.56 3i2wB1 GLN 45 HA -0.01 -0.02 0.32 -0.75 4.36 3.89 3i2wB1 GLN 45 HB2 -0.01 0.01 0.11 -0.04 2.15 2.23 3i2wB1 GLN 45 HB3 -0.01 0.10 0.14 -0.04 2.02 2.22 3i2wB1 GLN 45 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.32 3i2wB1 GLN 45 HG3 -0.00 -0.03 -0.16 -0.04 2.39 2.16 3i2wB1 GLN 45 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 3i2wB1 GLN 45 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.61 3i2wB1 GLU 46 H -0.01 0.49 -0.38 -0.55 8.60 8.15 3i2wB1 GLU 46 HA -0.00 -0.03 0.39 -0.75 4.29 3.90 3i2wB1 GLU 46 HB2 -0.01 0.23 0.25 -0.04 2.09 2.51 3i2wB1 GLU 46 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.92 3i2wB1 GLU 46 HG2 -0.00 -0.07 0.07 -0.04 2.34 2.29 3i2wB1 GLU 46 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 3i2wB1 ARG 47 H -0.01 0.54 0.01 -0.55 8.46 8.45 3i2wB1 ARG 47 HA -0.00 -0.02 0.50 -0.75 4.34 4.06 3i2wB1 ARG 47 HB2 -0.02 0.01 0.16 -0.04 1.90 2.01 3i2wB1 ARG 47 HB3 -0.01 0.16 0.21 -0.04 1.80 2.12 3i2wB1 ARG 47 HG2 -0.02 -0.00 -0.00 -0.04 1.67 1.61 3i2wB1 ARG 47 HG3 -0.00 -0.00 -0.18 -0.04 1.67 1.45 3i2wB1 ARG 47 HD2 0.00 -0.08 0.12 -0.04 3.22 3.22 3i2wB1 ARG 47 HD3 -0.01 -0.00 0.05 -0.04 3.22 3.22 3i2wB1 ALA 48 H -0.00 0.68 -0.08 -0.55 8.40 8.45 3i2wB1 ALA 48 HA 0.02 -0.04 0.54 -0.75 4.34 4.10 3i2wB1 ALA 48 HB3 0.00 0.08 0.16 -0.04 1.41 1.61 3i2wB1 ASP 49 H 0.01 0.49 -0.30 -0.55 8.40 8.05 3i2wB1 ASP 49 HA 0.02 0.02 0.55 -0.75 4.63 4.47 3i2wB1 ASP 49 HB2 0.01 0.14 0.18 -0.04 2.71 3.00 3i2wB1 ASP 49 HB3 0.01 -0.08 0.05 -0.04 2.70 2.65 3i2wB1 ILE 50 H 0.01 0.45 0.05 -0.55 8.25 8.21 3i2wB1 ILE 50 HA 0.02 -0.00 0.57 -0.75 4.18 4.01 3i2wB1 ILE 50 HB 0.01 0.16 0.28 -0.04 1.89 2.30 3i2wB1 ILE 50 HG12 -0.01 -0.04 0.08 -0.04 1.49 1.48 3i2wB1 ILE 50 HG13 0.00 -0.02 0.08 -0.04 1.21 1.24 3i2wB1 ILE 50 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 3i2wB1 ILE 50 HD13 -0.01 0.00 0.02 -0.04 0.88 0.84 3i2wB1 GLU 51 H 0.05 0.43 -0.24 -0.55 8.60 8.30 3i2wB1 GLU 51 HA 0.17 0.03 0.48 -0.75 4.29 4.21 3i2wB1 GLU 51 HB2 0.09 0.04 0.18 -0.04 2.09 2.37 3i2wB1 GLU 51 HB3 0.23 -0.00 0.17 -0.04 1.99 2.34 3i2wB1 GLU 51 HG2 0.06 0.26 0.09 -0.04 2.34 2.70 3i2wB1 GLU 51 HG3 0.06 -0.02 -0.04 -0.04 2.34 2.30 3i2wB1 LYS 52 H 0.05 0.60 0.05 -0.55 8.42 8.58 3i2wB1 LYS 52 HA 0.04 0.01 0.50 -0.75 4.32 4.11 3i2wB1 LYS 52 HB2 0.03 0.17 0.28 -0.04 1.87 2.31 3i2wB1 LYS 52 HB3 0.03 0.10 0.17 -0.04 1.79 2.05 3i2wB1 LYS 52 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 3i2wB1 LYS 52 HG3 0.02 -0.01 0.07 -0.04 1.46 1.50 3i2wB1 LYS 52 HD2 0.02 0.02 0.02 -0.04 1.69 1.71 3i2wB1 LYS 52 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 3i2wB1 LYS 52 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 3i2wB1 LYS 52 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3i2wB1 GLY 53 H 0.05 0.64 -0.32 -0.55 8.43 8.25 3i2wB1 GLY 53 HA2 0.03 -0.03 0.25 -0.51 4.01 3.75 3i2wB1 GLY 53 HA3 0.04 0.07 0.30 -0.51 4.01 3.92 3i2wB1 TYR 54 H 0.13 0.46 -0.19 -0.55 8.29 8.14 3i2wB1 TYR 54 HA -0.07 0.02 0.50 -0.75 4.56 4.25 3i2wB1 TYR 54 HB2 -0.10 0.04 0.17 -0.04 3.06 3.13 3i2wB1 TYR 54 HB3 -0.13 0.14 0.28 -0.04 2.98 3.23 3i2wB1 TYR 54 HD2 -0.51 0.01 0.06 -0.04 7.15 6.67 3i2wB1 TYR 54 HE2 -0.45 -0.01 -0.01 -0.04 6.85 6.34 3i2wB1 ALA 55 H 0.01 0.56 0.06 -0.55 8.40 8.48 3i2wB1 ALA 55 HA -0.26 -0.03 0.43 -0.75 4.34 3.72 3i2wB1 ALA 55 HB3 -0.01 0.04 0.21 -0.04 1.41 1.61 3i2wB1 LYS 56 H 0.00 0.68 -0.07 -0.55 8.42 8.49 3i2wB1 LYS 56 HA 0.01 -0.01 0.50 -0.75 4.32 4.07 3i2wB1 LYS 56 HB2 0.02 0.04 0.12 -0.04 1.87 2.00 3i2wB1 LYS 56 HB3 0.02 0.08 0.14 -0.04 1.79 1.99 3i2wB1 LYS 56 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.42 3i2wB1 LYS 56 HG3 0.02 -0.06 -0.04 -0.04 1.46 1.35 3i2wB1 LYS 56 HD2 0.02 -0.01 0.04 -0.04 1.69 1.70 3i2wB1 LYS 56 HD3 0.02 0.01 0.00 -0.04 1.68 1.66 3i2wB1 LYS 56 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 3i2wB1 LYS 56 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 3i2wB1 SER 57 H 0.01 0.49 -0.29 -0.55 8.46 8.12 3i2wB1 SER 57 HA 0.05 -0.02 0.38 -0.75 4.49 4.15 3i2wB1 SER 57 HB2 0.03 0.16 0.27 -0.04 3.95 4.37 3i2wB1 SER 57 HB3 0.03 -0.10 0.02 -0.04 3.93 3.84 3i2wB1 LEU 58 H -0.11 0.65 0.02 -0.55 8.37 8.39 3i2wB1 LEU 58 HA -0.01 -0.02 0.52 -0.75 4.35 4.09 3i2wB1 LEU 58 HB2 -0.20 0.13 0.22 -0.04 1.64 1.76 3i2wB1 LEU 58 HB3 -0.08 0.03 0.03 -0.04 1.64 1.57 3i2wB1 LEU 58 HG -0.52 0.12 0.07 -0.04 1.64 1.27 3i2wB1 LEU 58 HD13 -0.78 -0.01 -0.03 -0.04 0.93 0.07 3i2wB1 LEU 58 HD23 -0.29 -0.03 0.05 -0.04 0.89 0.59 3i2wB1 ARG 59 H 0.02 0.58 -0.20 -0.55 8.46 8.30 3i2wB1 ARG 59 HA 0.08 0.03 0.48 -0.75 4.34 4.17 3i2wB1 ARG 59 HB2 0.02 0.19 0.23 -0.04 1.90 2.30 3i2wB1 ARG 59 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 3i2wB1 ARG 59 HG2 0.02 -0.06 0.05 -0.04 1.67 1.64 3i2wB1 ARG 59 HG3 0.00 0.02 0.05 -0.04 1.67 1.70 3i2wB1 ARG 59 HD2 0.00 0.03 -0.04 -0.04 3.22 3.17 3i2wB1 ARG 59 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 3i2wB1 THR 60 H 0.09 0.54 -0.08 -0.55 8.28 8.28 3i2wB1 THR 60 HA 0.06 0.00 0.44 -0.75 4.39 4.14 3i2wB1 THR 60 HB 0.13 0.14 0.20 -0.04 4.32 4.74 3i2wB1 THR 60 HG23 0.07 -0.03 0.01 -0.04 1.22 1.23 3i2wB1 TRP 61 H 0.34 0.50 -0.29 -0.55 7.97 7.97 3i2wB1 TRP 61 HA 0.17 -0.01 0.35 -0.75 4.62 4.37 3i2wB1 TRP 61 HB2 0.09 0.08 0.16 -0.04 3.23 3.52 3i2wB1 TRP 61 HB3 0.06 0.17 0.24 -0.04 3.23 3.66 3i2wB1 TRP 61 HD1 0.27 -0.01 0.03 -0.04 7.22 7.47 3i2wB1 TRP 61 HE1 -0.09 -0.01 -0.01 -0.04 10.20 10.05 3i2wB1 TRP 61 HE3 0.01 0.13 0.03 -0.04 7.59 7.72 3i2wB1 TRP 61 HZ2 -0.29 -0.01 -0.03 -0.04 7.44 7.08 3i2wB1 TRP 61 HZ3 -0.06 0.03 -0.06 -0.04 7.13 6.99 3i2wB1 TRP 61 HH2 -0.12 -0.01 -0.07 -0.04 7.19 6.95 3i2wB1 SER 62 H 0.36 0.63 -0.04 -0.55 8.46 8.86 3i2wB1 SER 62 HA -0.23 -0.04 0.46 -0.75 4.49 3.93 3i2wB1 SER 62 HB2 0.22 -0.00 0.15 -0.04 3.95 4.27 3i2wB1 SER 62 HB3 0.12 0.12 0.20 -0.04 3.93 4.33 3i2wB1 LYS 63 H 0.05 0.55 -0.38 -0.55 8.42 8.09 3i2wB1 LYS 63 HA -0.02 0.01 0.52 -0.75 4.32 4.07 3i2wB1 LYS 63 HB2 0.01 0.07 0.12 -0.04 1.87 2.02 3i2wB1 LYS 63 HB3 0.00 0.10 0.18 -0.04 1.79 2.03 3i2wB1 LYS 63 HG2 -0.03 -0.02 -0.06 -0.04 1.46 1.31 3i2wB1 LYS 63 HG3 -0.02 -0.04 0.07 -0.04 1.46 1.42 3i2wB1 LYS 63 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 3i2wB1 LYS 63 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 3i2wB1 LYS 63 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 3i2wB1 LYS 63 HE3 -0.00 0.01 0.00 -0.04 2.99 2.95 3i2wB1 LYS 64 H -0.04 0.53 -0.08 -0.55 8.42 8.28 3i2wB1 LYS 64 HA -0.18 0.01 0.38 -0.75 4.32 3.78 3i2wB1 LYS 64 HB2 -0.10 0.00 0.15 -0.04 1.87 1.88 3i2wB1 LYS 64 HB3 -0.10 0.16 0.31 -0.04 1.79 2.12 3i2wB1 LYS 64 HG2 -0.97 -0.01 -0.17 -0.04 1.46 0.28 3i2wB1 LYS 64 HG3 -0.43 -0.05 0.01 -0.04 1.46 0.95 3i2wB1 LYS 64 HD2 -0.12 -0.01 0.01 -0.04 1.69 1.53 3i2wB1 LYS 64 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 3i2wB1 LYS 64 HE2 -0.52 -0.00 -0.03 -0.04 2.99 2.40 3i2wB1 LYS 64 HE3 -0.42 -0.02 -0.02 -0.04 2.99 2.49 3i2wB1 TRP 65 H -0.14 0.68 0.08 -0.55 7.97 8.05 3i2wB1 TRP 65 HA -0.17 -0.02 0.36 -0.75 4.62 4.04 3i2wB1 TRP 65 HB2 -0.72 0.11 0.08 -0.04 3.23 2.65 3i2wB1 TRP 65 HB3 -0.30 -0.03 0.01 -0.04 3.23 2.86 3i2wB1 TRP 65 HD1 -1.05 0.18 0.08 -0.04 7.22 6.39 3i2wB1 TRP 65 HE1 0.07 -0.01 0.00 -0.04 10.20 10.23 3i2wB1 TRP 65 HE3 -0.01 -0.04 0.01 -0.04 7.59 7.51 3i2wB1 TRP 65 HZ2 0.09 -0.00 -0.02 -0.04 7.44 7.47 3i2wB1 TRP 65 HZ3 0.11 0.01 -0.05 -0.04 7.13 7.16 3i2wB1 TRP 65 HH2 0.09 0.00 -0.02 -0.04 7.19 7.22 3i2wB1 GLY 66 H -0.06 0.35 -0.61 -0.55 8.43 7.56 3i2wB1 GLY 66 HA2 -0.01 -0.03 0.40 -0.51 4.01 3.86 3i2wB1 GLY 66 HA3 -0.04 0.12 0.35 -0.51 4.01 3.93 3i2wB1 GLU 67 H -0.10 0.49 -0.12 -0.55 8.60 8.33 3i2wB1 GLU 67 HA -0.07 0.04 0.55 -0.75 4.29 4.05 3i2wB1 GLU 67 HB2 -0.08 0.01 0.14 -0.04 2.09 2.12 3i2wB1 GLU 67 HB3 -0.13 0.16 0.20 -0.04 1.99 2.17 3i2wB1 GLU 67 HG2 -0.10 -0.02 -0.21 -0.04 2.34 1.97 3i2wB1 GLU 67 HG3 -0.07 -0.03 0.05 -0.04 2.34 2.25 3i2wB1 LEU 68 H -0.23 0.47 0.03 -0.55 8.37 8.09 3i2wB1 LEU 68 HA -0.16 0.04 0.47 -0.75 4.35 3.93 3i2wB1 LEU 68 HB2 -0.41 0.01 0.10 -0.04 1.64 1.29 3i2wB1 LEU 68 HB3 -0.25 -0.03 0.01 -0.04 1.64 1.33 3i2wB1 LEU 68 HG -0.56 0.14 0.03 -0.04 1.64 1.21 3i2wB1 LEU 68 HD13 -1.36 -0.02 -0.04 -0.04 0.93 -0.53 3i2wB1 LEU 68 HD23 -0.25 -0.01 -0.01 -0.04 0.89 0.58 3i2wB1 ILE 69 H 0.01 0.65 -0.18 -0.55 8.25 8.17 3i2wB1 ILE 69 HA -0.21 -0.03 0.48 -0.75 4.18 3.66 3i2wB1 ILE 69 HB -0.04 0.16 0.11 -0.04 1.89 2.08 3i2wB1 ILE 69 HG12 -0.14 -0.09 0.00 -0.04 1.49 1.22 3i2wB1 ILE 69 HG13 0.25 0.16 0.10 -0.04 1.21 1.68 3i2wB1 ILE 69 HG23 -0.30 -0.02 -0.15 -0.04 0.93 0.41 3i2wB1 ILE 69 HD13 0.28 -0.04 -0.10 -0.04 0.88 0.99 3i2wB1 GLU 70 H -0.08 0.32 -0.23 -0.55 8.60 8.06 3i2wB1 GLU 70 HA -0.07 -0.02 0.32 -0.75 4.29 3.76 3i2wB1 GLU 70 HB2 -0.05 0.10 0.19 -0.04 2.09 2.29 3i2wB1 GLU 70 HB3 -0.06 0.11 0.28 -0.04 1.99 2.27 3i2wB1 GLU 70 HG2 -0.04 -0.07 0.01 -0.04 2.34 2.20 3i2wB1 GLU 70 HG3 -0.04 0.02 -0.14 -0.04 2.34 2.15 3i2wB1 LYS 71 H -0.07 0.49 -0.05 -0.55 8.42 8.23 3i2wB1 LYS 71 HA -0.04 -0.00 0.32 -0.75 4.32 3.84 3i2wB1 LYS 71 HB2 -0.06 -0.07 0.10 -0.04 1.87 1.80 3i2wB1 LYS 71 HB3 -0.08 0.09 0.13 -0.04 1.79 1.89 3i2wB1 LYS 71 HG2 -0.05 -0.02 -0.10 -0.04 1.46 1.25 3i2wB1 LYS 71 HG3 -0.04 -0.02 0.07 -0.04 1.46 1.43 3i2wB1 LYS 71 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.55 3i2wB1 LYS 71 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 3i2wB1 LYS 71 HE2 -0.07 -0.06 -0.03 -0.04 2.99 2.79 3i2wB1 LYS 71 HE3 -0.09 0.05 -0.09 -0.04 2.99 2.82 3i2wB1 GLY 72 H -0.09 0.27 -0.38 -0.55 8.43 7.69 3i2wB1 GLY 72 HA2 -0.04 0.01 0.60 -0.51 4.01 4.06 3i2wB1 GLY 72 HA3 -0.09 -0.05 0.38 -0.51 4.01 3.74 3i2wB1 PRO 73 HA 0.04 0.16 0.32 -0.51 4.44 4.45 3i2wB1 PRO 73 HB2 0.02 -0.04 -0.02 -0.04 2.28 2.19 3i2wB1 PRO 73 HB3 0.03 0.01 0.10 -0.04 2.02 2.12 3i2wB1 PRO 73 HG2 0.00 -0.02 0.06 -0.04 2.03 2.03 3i2wB1 PRO 73 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 3i2wB1 PRO 73 HD2 -0.08 0.05 0.16 -0.04 3.68 3.76 3i2wB1 PRO 73 HD3 -0.03 0.09 0.26 -0.04 3.65 3.92 3i2wB1 GLU 74 H -0.19 0.13 -0.22 -0.55 8.60 7.77 3i2wB1 GLU 74 HA -0.00 -0.00 0.40 -0.75 4.29 3.94 3i2wB1 GLU 74 HB2 -0.51 -0.03 0.05 -0.04 2.09 1.56 3i2wB1 GLU 74 HB3 -0.64 0.09 0.06 -0.04 1.99 1.46 3i2wB1 GLU 74 HG2 -0.80 0.02 -0.13 -0.04 2.34 1.38 3i2wB1 GLU 74 HG3 -0.27 -0.04 -0.04 -0.04 2.34 1.94 3i2wB1 TYR 75 H -0.25 0.09 0.24 -0.55 8.29 7.82 3i2wB1 TYR 75 HA -0.15 0.27 0.79 -0.75 4.56 4.72 3i2wB1 TYR 75 HB2 -0.29 -0.08 0.12 -0.04 3.06 2.78 3i2wB1 TYR 75 HB3 0.03 0.22 -0.11 -0.04 2.98 3.09 3i2wB1 TYR 75 HD2 0.02 0.10 -0.01 -0.04 7.15 7.21 3i2wB1 TYR 75 HE2 0.11 0.09 -0.04 -0.04 6.85 6.96 3i2wB1 GLY 76 H -0.23 0.24 0.16 -0.55 8.43 8.05 3i2wB1 GLY 76 HA2 -0.29 0.14 0.35 -0.51 4.01 3.70 3i2wB1 GLY 76 HA3 -0.23 0.03 0.32 -0.51 4.01 3.62 3i2wB1 THR 77 H -0.11 0.18 0.22 -0.55 8.28 8.03 3i2wB1 THR 77 HA -0.06 0.12 0.41 -0.75 4.39 4.10 3i2wB1 THR 77 HB -0.04 0.25 0.13 -0.04 4.32 4.62 3i2wB1 THR 77 HG23 -0.04 0.02 0.13 -0.04 1.22 1.28 3i2wB1 THR 78 H -0.15 0.14 -0.20 -0.55 8.28 7.52 3i2wB1 THR 78 HA 0.03 0.10 0.57 -0.75 4.39 4.33 3i2wB1 THR 78 HB -0.22 0.17 0.17 -0.04 4.32 4.40 3i2wB1 THR 78 HG23 0.12 0.01 -0.08 -0.04 1.22 1.23 3i2wB1 GLU 79 H -0.16 0.49 -0.32 -0.55 8.60 8.07 3i2wB1 GLU 79 HA -0.19 0.03 0.33 -0.75 4.29 3.70 3i2wB1 GLU 79 HB2 -0.15 -0.17 -0.40 -0.04 2.09 1.33 3i2wB1 GLU 79 HB3 -0.10 0.07 -0.17 -0.04 1.99 1.74 3i2wB1 GLU 79 HG2 -0.14 -0.08 -0.20 -0.04 2.34 1.88 3i2wB1 GLU 79 HG3 -0.25 0.04 -0.26 -0.04 2.34 1.84 3i2wB1 ALA 80 H -0.04 0.36 -0.34 -0.55 8.40 7.84 3i2wB1 ALA 80 HA 0.01 0.02 0.25 -0.75 4.34 3.86 3i2wB1 ALA 80 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 3i2wB1 ALA 81 H 0.05 0.58 -0.19 -0.55 8.40 8.29 3i2wB1 ALA 81 HA 0.09 -0.04 0.42 -0.75 4.34 4.06 3i2wB1 ALA 81 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 3i2wB1 TRP 82 H 0.40 0.60 -0.12 -0.55 7.97 8.30 3i2wB1 TRP 82 HA 0.01 -0.03 0.34 -0.75 4.62 4.19 3i2wB1 TRP 82 HB2 -0.02 0.24 0.16 -0.04 3.23 3.57 3i2wB1 TRP 82 HB3 -0.03 -0.07 -0.05 -0.04 3.23 3.05 3i2wB1 TRP 82 HD1 -0.04 0.24 -0.07 -0.04 7.22 7.30 3i2wB1 TRP 82 HE1 -0.04 -0.05 -0.05 -0.04 10.20 10.02 3i2wB1 TRP 82 HE3 -0.05 -0.00 -0.02 -0.04 7.59 7.47 3i2wB1 TRP 82 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 3i2wB1 TRP 82 HZ3 -0.07 -0.01 -0.02 -0.04 7.13 6.98 3i2wB1 TRP 82 HH2 0.02 -0.01 -0.02 -0.04 7.19 7.14 3i2wB1 LYS 83 H 0.17 0.49 -0.29 -0.55 8.42 8.24 3i2wB1 LYS 83 HA 0.08 -0.01 0.32 -0.75 4.32 3.95 3i2wB1 LYS 83 HB2 0.04 0.16 0.10 -0.04 1.87 2.13 3i2wB1 LYS 83 HB3 0.02 -0.09 0.02 -0.04 1.79 1.69 3i2wB1 LYS 83 HG2 0.05 0.14 -0.02 -0.04 1.46 1.59 3i2wB1 LYS 83 HG3 0.00 -0.05 -0.10 -0.04 1.46 1.27 3i2wB1 LYS 83 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.59 3i2wB1 LYS 83 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 3i2wB1 LYS 83 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.94 3i2wB1 LYS 83 HE3 -0.05 0.04 -0.11 -0.04 2.99 2.84 3i2wB1 GLY 84 H 0.10 0.50 -0.11 -0.55 8.43 8.37 3i2wB1 GLY 84 HA2 0.02 -0.05 0.52 -0.51 4.01 3.98 3i2wB1 GLY 84 HA3 0.18 0.14 0.34 -0.51 4.01 4.16 3i2wB1 VAL 85 H 0.03 0.54 -0.34 -0.55 8.24 7.93 3i2wB1 VAL 85 HA -0.65 -0.00 0.42 -0.75 4.13 3.15 3i2wB1 VAL 85 HB 0.04 0.31 0.21 -0.04 2.12 2.64 3i2wB1 VAL 85 HG13 0.20 -0.02 -0.11 -0.04 0.97 0.99 3i2wB1 VAL 85 HG23 0.20 -0.01 0.05 -0.04 0.95 1.14 3i2wB1 LEU 86 H -0.04 0.39 -0.05 -0.55 8.37 8.12 3i2wB1 LEU 86 HA 0.04 -0.01 0.43 -0.75 4.35 4.06 3i2wB1 LEU 86 HB2 -0.03 0.08 0.10 -0.04 1.64 1.74 3i2wB1 LEU 86 HB3 -0.06 -0.01 0.10 -0.04 1.64 1.63 3i2wB1 LEU 86 HG -0.03 0.07 0.10 -0.04 1.64 1.75 3i2wB1 LEU 86 HD13 -0.03 0.05 -0.08 -0.04 0.93 0.84 3i2wB1 LEU 86 HD23 -0.37 -0.02 -0.07 -0.04 0.89 0.38 3i2wB1 THR 87 H -0.08 0.48 -0.08 -0.55 8.28 8.05 3i2wB1 THR 87 HA -0.05 0.03 0.61 -0.75 4.39 4.23 3i2wB1 THR 87 HB -0.08 0.12 0.17 -0.04 4.32 4.49 3i2wB1 THR 87 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.02 3i2wB1 GLU 88 H -0.34 0.65 -0.06 -0.55 8.60 8.29 3i2wB1 GLU 88 HA -0.29 -0.01 0.44 -0.75 4.29 3.67 3i2wB1 GLU 88 HB2 -1.08 0.08 0.20 -0.04 2.09 1.25 3i2wB1 GLU 88 HB3 -0.38 0.22 0.24 -0.04 1.99 2.03 3i2wB1 GLU 88 HG2 -0.37 -0.09 0.01 -0.04 2.34 1.84 3i2wB1 GLU 88 HG3 -0.38 -0.00 0.00 -0.04 2.34 1.92 3i2wB1 SER 89 H -0.04 0.53 -0.10 -0.55 8.46 8.31 3i2wB1 SER 89 HA -0.05 -0.01 0.36 -0.75 4.49 4.04 3i2wB1 SER 89 HB2 0.07 -0.06 0.13 -0.04 3.95 4.04 3i2wB1 SER 89 HB3 0.19 0.04 0.13 -0.04 3.93 4.25 3i2wB1 GLU 90 H -0.04 0.41 -0.66 -0.55 8.60 7.77 3i2wB1 GLU 90 HA -0.01 0.09 0.68 -0.75 4.29 4.30 3i2wB1 GLU 90 HB2 -0.02 0.16 0.26 -0.04 2.09 2.44 3i2wB1 GLU 90 HB3 -0.01 -0.06 0.05 -0.04 1.99 1.92 3i2wB1 GLU 90 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 3i2wB1 GLU 90 HG3 0.03 0.04 -0.04 -0.04 2.34 2.33 3i2wB1 ARG 91 H -0.05 0.51 0.07 -0.55 8.46 8.43 3i2wB1 ARG 91 HA -0.02 0.03 0.42 -0.75 4.34 4.02 3i2wB1 ARG 91 HB2 -0.08 0.16 0.18 -0.04 1.90 2.12 3i2wB1 ARG 91 HB3 -0.04 -0.08 0.06 -0.04 1.80 1.70 3i2wB1 ARG 91 HG2 -0.04 0.05 0.07 -0.04 1.67 1.71 3i2wB1 ARG 91 HG3 -0.07 -0.00 0.01 -0.04 1.67 1.57 3i2wB1 ARG 91 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.12 3i2wB1 ARG 91 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 3i2wB1 ILE 92 H -0.04 0.41 -0.29 -0.55 8.25 7.78 3i2wB1 ILE 92 HA 0.08 0.02 0.39 -0.75 4.18 3.91 3i2wB1 ILE 92 HB -0.06 0.05 0.12 -0.04 1.89 1.97 3i2wB1 ILE 92 HG12 0.00 0.14 0.01 -0.04 1.49 1.61 3i2wB1 ILE 92 HG13 0.10 -0.03 -0.04 -0.04 1.21 1.21 3i2wB1 ILE 92 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 3i2wB1 ILE 92 HD13 0.22 -0.02 -0.01 -0.04 0.88 1.04 3i2wB1 SER 93 H -0.05 0.43 -0.27 -0.55 8.46 8.02 3i2wB1 SER 93 HA -0.10 -0.05 0.39 -0.75 4.49 3.98 3i2wB1 SER 93 HB2 -0.07 -0.08 0.17 -0.04 3.95 3.93 3i2wB1 SER 93 HB3 -0.09 0.15 0.23 -0.04 3.93 4.17 3i2wB1 ASP 94 H 0.00 0.38 -0.30 -0.55 8.40 7.93 3i2wB1 ASP 94 HA 0.01 0.04 0.48 -0.75 4.63 4.41 3i2wB1 ASP 94 HB2 0.01 0.07 0.16 -0.04 2.71 2.91 3i2wB1 ASP 94 HB3 0.01 -0.04 0.00 -0.04 2.70 2.62 3i2wB1 VAL 95 H 0.03 0.40 -0.05 -0.55 8.24 8.07 3i2wB1 VAL 95 HA -0.02 -0.05 0.53 -0.75 4.13 3.84 3i2wB1 VAL 95 HB 0.08 0.24 0.24 -0.04 2.12 2.63 3i2wB1 VAL 95 HG13 -0.19 -0.03 -0.11 -0.04 0.97 0.61 3i2wB1 VAL 95 HG23 0.02 -0.01 0.10 -0.04 0.95 1.01 3i2wB1 HIS 96 H 0.20 0.45 -0.26 -0.55 8.41 8.25 3i2wB1 HIS 96 HA 0.04 0.02 0.18 -0.75 4.63 4.11 3i2wB1 HIS 96 HB2 0.00 0.05 0.18 -0.04 3.26 3.45 3i2wB1 HIS 96 HB3 0.08 -0.05 0.18 -0.04 3.20 3.37 3i2wB1 HIS 96 HD2 0.04 0.34 0.01 -0.04 6.97 7.32 3i2wB1 HIS 96 HE1 0.10 -0.02 0.00 -0.04 7.75 7.78 3i2wB1 LYS 98 HA 0.00 -0.14 0.38 -0.75 4.32 3.80 3i2wB1 LYS 98 HB2 -0.00 0.24 0.20 -0.04 1.87 2.26 3i2wB1 LYS 98 HB3 -0.02 0.03 0.00 -0.04 1.79 1.76 3i2wB1 LYS 98 HG2 -0.00 -0.10 0.12 -0.04 1.46 1.43 3i2wB1 LYS 98 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.48 3i2wB1 LYS 98 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.64 3i2wB1 LYS 98 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 3i2wB1 LYS 98 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.96 3i2wB1 LYS 98 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.93 3i2wB1 ILE 99 H -0.02 0.58 -1.00 -0.55 8.25 7.25 3i2wB1 ILE 99 HA -0.03 0.07 0.70 -0.75 4.18 4.17 3i2wB1 ILE 99 HB -0.02 0.08 0.20 -0.04 1.89 2.11 3i2wB1 ILE 99 HG12 -0.08 0.16 0.10 -0.04 1.49 1.62 3i2wB1 ILE 99 HG13 -0.12 0.30 0.04 -0.04 1.21 1.40 3i2wB1 ILE 99 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.77 3i2wB1 ILE 99 HD13 -0.24 -0.05 -0.01 -0.04 0.88 0.53 3i2wB1 LYS 100 H 0.03 0.71 0.46 -0.55 8.42 9.06 3i2wB1 LYS 100 HA 0.02 -0.02 0.57 -0.75 4.32 4.13 3i2wB1 LYS 100 HB2 0.04 0.03 0.19 -0.04 1.87 2.09 3i2wB1 LYS 100 HB3 0.03 0.04 0.02 -0.04 1.79 1.84 3i2wB1 LYS 100 HG2 0.02 -0.09 0.10 -0.04 1.46 1.44 3i2wB1 LYS 100 HG3 0.03 0.09 0.13 -0.04 1.46 1.66 3i2wB1 LYS 100 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 3i2wB1 LYS 100 HD3 0.02 0.01 -0.26 -0.04 1.68 1.40 3i2wB1 LYS 100 HE2 0.01 -0.05 -0.09 -0.04 2.99 2.82 3i2wB1 LYS 100 HE3 0.01 0.01 -0.03 -0.04 2.99 2.93 3i2wB1 ASP 101 H 0.01 0.20 -0.45 -0.55 8.40 7.61 3i2wB1 ASP 101 HA 0.01 0.05 0.39 -0.75 4.63 4.32 3i2wB1 ASP 101 HB2 0.00 0.10 0.15 -0.04 2.71 2.93 3i2wB1 ASP 101 HB3 0.00 -0.02 -0.00 -0.04 2.70 2.64 3i2wB1 ASN 102 H -0.00 0.93 0.12 -0.55 8.53 9.03 3i2wB1 ASN 102 HA -0.00 -0.05 0.67 -0.75 4.76 4.62 3i2wB1 ASN 102 HB2 -0.01 0.15 0.29 -0.04 2.88 3.26 3i2wB1 ASN 102 HB3 -0.01 -0.07 0.07 -0.04 2.79 2.74 3i2wB1 ASN 102 HD21 -0.00 -0.01 0.04 -0.04 7.03 7.02 3i2wB1 ASN 102 HD22 -0.00 -0.12 0.03 -0.04 7.74 7.61 3i2wB1 LEU 103 H -0.01 0.75 -0.15 -0.55 8.37 8.41 3i2wB1 LEU 103 HA -0.02 -0.01 0.44 -0.75 4.35 4.00 3i2wB1 LEU 103 HB2 -0.01 0.11 0.16 -0.04 1.64 1.86 3i2wB1 LEU 103 HB3 -0.02 -0.09 0.03 -0.04 1.64 1.51 3i2wB1 LEU 103 HG -0.02 0.25 0.07 -0.04 1.64 1.91 3i2wB1 LEU 103 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3i2wB1 LEU 103 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.81 3i2wB1 CYS 104 H -0.00 0.54 -0.12 -0.55 8.50 8.37 3i2wB1 CYS 104 HA -0.00 0.01 0.60 -0.75 4.58 4.43 3i2wB1 CYS 104 HB2 0.00 0.09 0.11 -0.04 2.97 3.13 3i2wB1 CYS 104 HB3 0.01 -0.06 0.09 -0.04 2.97 2.96 3i2wB1 ASN 105 H 0.00 0.46 -0.07 -0.55 8.53 8.38 3i2wB1 ASN 105 HA 0.01 0.23 1.26 -0.75 4.76 5.51 3i2wB1 ASN 105 HB2 0.01 0.02 -0.07 -0.04 2.88 2.80 3i2wB1 ASN 105 HB3 0.01 -0.04 0.09 -0.04 2.79 2.81 3i2wB1 ASN 105 HD21 0.01 -0.05 -0.01 -0.04 7.03 6.94 3i2wB1 ASN 105 HD22 0.01 -0.01 -0.04 -0.04 7.74 7.65 3i2wB1 ASP 106 H 0.00 0.37 0.18 -0.55 8.40 8.41 3i2wB1 ASP 106 HA 0.01 0.12 0.88 -0.75 4.63 4.89 3i2wB1 ASP 106 HB2 -0.00 0.21 0.23 -0.04 2.71 3.11 3i2wB1 ASP 106 HB3 0.00 -0.04 0.06 -0.04 2.70 2.67 3i2wB1 VAL 107 H -0.01 0.37 0.05 -0.55 8.24 8.10 3i2wB1 VAL 107 HA -0.03 0.11 0.30 -0.75 4.13 3.76 3i2wB1 VAL 107 HB -0.04 0.16 0.26 -0.04 2.12 2.46 3i2wB1 VAL 107 HG13 -0.10 -0.02 -0.08 -0.04 0.97 0.72 3i2wB1 VAL 107 HG23 -0.03 0.02 -0.11 -0.04 0.95 0.79 3i2wB1 ASN 108 H -0.02 0.69 0.21 -0.55 8.53 8.87 3i2wB1 ASN 108 HA -0.03 -0.01 0.28 -0.75 4.76 4.25 3i2wB1 ASN 108 HB2 -0.01 0.12 0.23 -0.04 2.88 3.18 3i2wB1 ASN 108 HB3 -0.00 0.00 0.06 -0.04 2.79 2.81 3i2wB1 ASN 108 HD21 -0.03 0.22 0.21 -0.04 7.03 7.39 3i2wB1 ASN 108 HD22 -0.01 0.00 0.05 -0.04 7.74 7.74 3i2wB1 SER 109 H 0.02 0.25 -0.37 -0.55 8.46 7.81 3i2wB1 SER 109 HA 0.04 -0.01 0.33 -0.75 4.49 4.11 3i2wB1 SER 109 HB2 0.04 -0.04 -0.02 -0.04 3.95 3.90 3i2wB1 SER 109 HB3 0.03 0.06 0.09 -0.04 3.93 4.07 3i2wB1 GLN 110 H 0.05 0.35 -0.41 -0.55 8.47 7.91 3i2wB1 GLN 110 HA 0.13 0.03 0.46 -0.75 4.36 4.23 3i2wB1 GLN 110 HB2 0.04 0.26 0.25 -0.04 2.15 2.65 3i2wB1 GLN 110 HB3 0.17 -0.09 -0.03 -0.04 2.02 2.03 3i2wB1 GLN 110 HG2 0.12 -0.08 0.08 -0.04 2.40 2.47 3i2wB1 GLN 110 HG3 0.06 0.22 0.12 -0.04 2.39 2.75 3i2wB1 GLN 110 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 3i2wB1 GLN 110 HE22 0.14 -0.04 0.01 -0.04 7.69 7.77 3i2wB1 ILE 111 H 0.07 0.46 -0.05 -0.55 8.25 8.19 3i2wB1 ILE 111 HA 0.35 -0.02 0.50 -0.75 4.18 4.25 3i2wB1 ILE 111 HB 0.01 0.14 0.16 -0.04 1.89 2.16 3i2wB1 ILE 111 HG12 -0.20 -0.05 0.03 -0.04 1.49 1.22 3i2wB1 ILE 111 HG13 -0.09 0.12 0.09 -0.04 1.21 1.28 3i2wB1 ILE 111 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.86 3i2wB1 ILE 111 HD13 -0.24 -0.02 -0.07 -0.04 0.88 0.51 3i2wB1 LYS 112 H 0.08 0.71 0.01 -0.55 8.42 8.66 3i2wB1 LYS 112 HA 0.10 -0.02 0.38 -0.75 4.32 4.02 3i2wB1 LYS 112 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 3i2wB1 LYS 112 HB3 0.07 0.09 0.15 -0.04 1.79 2.05 3i2wB1 LYS 112 HG2 0.06 0.02 -0.10 -0.04 1.46 1.41 3i2wB1 LYS 112 HG3 0.07 -0.05 0.08 -0.04 1.46 1.52 3i2wB1 LYS 112 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 3i2wB1 LYS 112 HD3 0.04 0.00 -0.01 -0.04 1.68 1.67 3i2wB1 LYS 112 HE2 0.04 0.02 -0.01 -0.04 2.99 2.99 3i2wB1 LYS 112 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.97 3i2wB1 THR 113 H 0.15 0.44 -0.60 -0.55 8.28 7.72 3i2wB1 THR 113 HA 0.10 0.01 0.35 -0.75 4.39 4.09 3i2wB1 THR 113 HB 0.14 0.21 0.28 -0.04 4.32 4.91 3i2wB1 THR 113 HG23 0.10 -0.03 -0.13 -0.04 1.22 1.11 3i2wB1 TRP 114 H 0.34 0.55 0.16 -0.55 7.97 8.47 3i2wB1 TRP 114 HA -0.11 0.02 0.47 -0.75 4.62 4.24 3i2wB1 TRP 114 HB2 -0.27 0.08 0.19 -0.04 3.23 3.19 3i2wB1 TRP 114 HB3 -0.16 0.05 0.18 -0.04 3.23 3.25 3i2wB1 TRP 114 HD1 -0.61 0.01 0.04 -0.04 7.22 6.61 3i2wB1 TRP 114 HE1 -0.41 -0.00 0.01 -0.04 10.20 9.76 3i2wB1 TRP 114 HE3 0.10 0.05 -0.30 -0.04 7.59 7.40 3i2wB1 TRP 114 HZ2 -0.25 0.00 -0.17 -0.04 7.44 6.98 3i2wB1 TRP 114 HZ3 0.39 0.00 -0.09 -0.04 7.13 7.39 3i2wB1 TRP 114 HH2 -0.33 -0.01 -0.01 -0.04 7.19 6.80 3i2wB1 GLN 115 H 0.39 0.60 -0.20 -0.55 8.47 8.71 3i2wB1 GLN 115 HA 0.61 -0.02 0.33 -0.75 4.36 4.52 3i2wB1 GLN 115 HB2 0.37 -0.04 0.07 -0.04 2.15 2.50 3i2wB1 GLN 115 HB3 0.23 0.16 0.08 -0.04 2.02 2.45 3i2wB1 GLN 115 HG2 0.32 0.05 -0.25 -0.04 2.40 2.48 3i2wB1 GLN 115 HG3 0.30 -0.07 0.04 -0.04 2.39 2.61 3i2wB1 GLN 115 HE21 -0.54 -0.07 -0.06 -0.04 6.97 6.26 3i2wB1 GLN 115 HE22 -0.81 0.02 0.04 -0.04 7.69 6.90 3i2wB1 LYS 116 H 0.15 0.47 -0.12 -0.55 8.42 8.36 3i2wB1 LYS 116 HA 0.10 0.01 0.61 -0.75 4.32 4.28 3i2wB1 LYS 116 HB2 0.08 0.03 0.21 -0.04 1.87 2.15 3i2wB1 LYS 116 HB3 0.05 0.22 0.21 -0.04 1.79 2.23 3i2wB1 LYS 116 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.32 3i2wB1 LYS 116 HG3 0.05 -0.06 0.10 -0.04 1.46 1.51 3i2wB1 LYS 116 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 3i2wB1 LYS 116 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 3i2wB1 LYS 116 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3i2wB1 LYS 116 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 3i2wB1 GLU 117 H -0.06 0.39 -0.34 -0.55 8.60 8.04 3i2wB1 GLU 117 HA -0.07 0.04 0.25 -0.75 4.29 3.76 3i2wB1 GLU 117 HB2 -0.18 0.08 0.18 -0.04 2.09 2.13 3i2wB1 GLU 117 HB3 -0.20 -0.08 0.04 -0.04 1.99 1.71 3i2wB1 GLU 117 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.25 3i2wB1 GLU 117 HG3 -0.02 -0.00 -0.05 -0.04 2.34 2.23 3i2wB1 ASN 118 H -0.31 0.34 -0.15 -0.55 8.53 7.88 3i2wB1 ASN 118 HA -0.35 0.17 0.87 -0.75 4.76 4.70 3i2wB1 ASN 118 HB2 -0.97 0.06 0.02 -0.04 2.88 1.95 3i2wB1 ASN 118 HB3 -0.66 -0.09 0.13 -0.04 2.79 2.12 3i2wB1 ASN 118 HD21 -2.01 -0.10 0.01 -0.04 7.03 4.90 3i2wB1 ASN 118 HD22 -1.57 0.44 0.07 -0.04 7.74 6.64 3i2wB1 TYR 119 H -0.27 0.47 -0.15 -0.55 8.29 7.78 3i2wB1 TYR 119 HA -0.17 -0.05 0.83 -0.75 4.56 4.42 3i2wB1 TYR 119 HB2 0.06 0.17 0.15 -0.04 3.06 3.40 3i2wB1 TYR 119 HB3 -0.24 -0.08 0.10 -0.04 2.98 2.71 3i2wB1 TYR 119 HD2 0.12 0.03 0.07 -0.04 7.15 7.33 3i2wB1 TYR 119 HE2 0.48 0.02 -0.04 -0.04 6.85 7.27 3i2wB1 HIS 120 H -0.06 -0.02 0.23 -0.55 8.41 8.02 3i2wB1 HIS 120 HA 0.03 0.26 0.86 -0.75 4.63 5.02 3i2wB1 HIS 120 HB2 -0.08 -0.15 0.07 -0.04 3.26 3.07 3i2wB1 HIS 120 HB3 -0.02 0.02 0.08 -0.04 3.20 3.24 3i2wB1 HIS 120 HD2 0.01 -0.03 0.04 -0.04 6.97 6.94 3i2wB1 HIS 120 HE1 -0.13 0.29 -0.06 -0.04 7.75 7.81 3i2wB1 HIS 121 H 0.19 0.24 0.15 -0.55 8.41 8.45 3i2wB1 HIS 121 HA -0.02 0.32 1.28 -0.75 4.63 5.45 3i2wB1 HIS 121 HB2 0.00 -0.03 0.20 -0.04 3.26 3.39 3i2wB1 HIS 121 HB3 -0.03 0.07 0.05 -0.04 3.20 3.24 3i2wB1 HIS 121 HD2 -0.01 0.04 -0.06 -0.04 6.97 6.90 3i2wB1 HIS 121 HE1 -0.84 -0.04 -0.06 -0.04 7.75 6.78 3i2wB1 THR 122 H 0.02 0.46 0.21 -0.55 8.28 8.42 3i2wB1 THR 122 HA 0.05 0.21 1.10 -0.75 4.39 4.99 3i2wB1 THR 122 HB 0.01 -0.02 -0.10 -0.04 4.32 4.17 3i2wB1 THR 122 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 3i2wB1 LEU 123 H 0.02 0.12 0.08 -0.55 8.37 8.05 3i2wB1 LEU 123 HA 0.01 0.01 0.30 -0.75 4.35 3.92 3i2wB1 LEU 123 HB2 0.01 0.10 -0.52 -0.04 1.64 1.18 3i2wB1 LEU 123 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 3i2wB1 LEU 123 HG 0.01 -0.07 -0.06 -0.04 1.64 1.48 3i2wB1 LEU 123 HD13 0.00 -0.00 -0.09 -0.04 0.93 0.80 3i2wB1 LEU 123 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 3i2wB1 GLN 125 HA -0.01 -0.09 0.35 -0.75 4.36 3.86 3i2wB1 GLN 125 HB2 0.00 0.18 -0.45 -0.04 2.15 1.84 3i2wB1 GLN 125 HB3 -0.01 -0.14 -0.13 -0.04 2.02 1.70 3i2wB1 GLN 125 HG2 0.01 -0.09 0.10 -0.04 2.40 2.37 3i2wB1 GLN 125 HG3 0.01 0.03 0.30 -0.04 2.39 2.69 3i2wB1 GLN 125 HE21 0.02 -0.00 0.02 -0.04 6.97 6.97 3i2wB1 GLN 125 HE22 0.02 -0.03 0.03 -0.04 7.69 7.67 3i2wB1 ILE 126 H -0.05 0.11 0.16 -0.55 8.25 7.92 3i2wB1 ILE 126 HA -0.21 0.41 1.07 -0.75 4.18 4.70 3i2wB1 ILE 126 HB -0.06 -0.08 0.27 -0.04 1.89 1.97 3i2wB1 ILE 126 HG12 -0.50 0.14 0.09 -0.04 1.49 1.18 3i2wB1 ILE 126 HG13 -0.20 -0.00 0.04 -0.04 1.21 1.00 3i2wB1 ILE 126 HG23 -0.02 -0.05 0.03 -0.04 0.93 0.85 3i2wB1 ILE 126 HD13 -0.37 -0.00 0.08 -0.04 0.88 0.54 3i2wB1 LYS 127 H -0.06 0.52 0.12 -0.55 8.42 8.45 3i2wB1 LYS 127 HA -0.02 0.04 0.26 -0.75 4.32 3.85 3i2wB1 LYS 127 HB2 -0.01 0.06 -0.01 -0.04 1.87 1.87 3i2wB1 LYS 127 HB3 -0.00 -0.02 0.10 -0.04 1.79 1.82 3i2wB1 LYS 127 HG2 -0.06 0.01 -0.17 -0.04 1.46 1.21 3i2wB1 LYS 127 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.36 3i2wB1 LYS 127 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.57 3i2wB1 LYS 127 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.54 3i2wB1 LYS 127 HE2 -0.09 0.03 -0.04 -0.04 2.99 2.85 3i2wB1 LYS 127 HE3 -0.12 0.02 -0.05 -0.04 2.99 2.80 3i2wB1 GLU 128 H -0.04 0.11 -0.11 -0.55 8.60 8.02 3i2wB1 GLU 128 HA -0.11 0.07 0.46 -0.75 4.29 3.96 3i2wB1 GLU 128 HB2 -0.08 -0.01 0.12 -0.04 2.09 2.07 3i2wB1 GLU 128 HB3 -0.28 0.03 0.09 -0.04 1.99 1.79 3i2wB1 GLU 128 HG2 -0.43 0.22 0.11 -0.04 2.34 2.21 3i2wB1 GLU 128 HG3 -0.21 -0.02 0.05 -0.04 2.34 2.11 3i2wB1 ARG 129 H -0.00 0.20 -0.23 -0.55 8.46 7.87 3i2wB1 ARG 129 HA 0.04 0.08 0.67 -0.75 4.34 4.38 3i2wB1 ARG 129 HB2 0.04 -0.06 0.14 -0.04 1.90 1.97 3i2wB1 ARG 129 HB3 0.02 0.06 0.19 -0.04 1.80 2.03 3i2wB1 ARG 129 HG2 0.07 -0.04 -0.11 -0.04 1.67 1.55 3i2wB1 ARG 129 HG3 0.08 0.14 0.05 -0.04 1.67 1.89 3i2wB1 ARG 129 HD2 0.04 -0.05 0.04 -0.04 3.22 3.22 3i2wB1 ARG 129 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 3i2wB1 LYS 130 H 0.00 0.50 0.04 -0.55 8.42 8.40 3i2wB1 LYS 130 HA 0.04 0.01 0.33 -0.75 4.32 3.94 3i2wB1 LYS 130 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 3i2wB1 LYS 130 HB3 -0.00 0.03 0.10 -0.04 1.79 1.87 3i2wB1 LYS 130 HG2 0.00 0.03 -0.09 -0.04 1.46 1.36 3i2wB1 LYS 130 HG3 0.01 -0.02 -0.34 -0.04 1.46 1.06 3i2wB1 LYS 130 HD2 0.03 -0.05 0.05 -0.04 1.69 1.68 3i2wB1 LYS 130 HD3 0.02 0.08 -0.01 -0.04 1.68 1.73 3i2wB1 LYS 130 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 3i2wB1 LYS 130 HE3 0.03 -0.08 -0.00 -0.04 2.99 2.90 3i2wB1 ASP 131 H -0.02 0.65 -0.06 -0.55 8.40 8.42 3i2wB1 ASP 131 HA -0.02 0.02 0.42 -0.75 4.63 4.30 3i2wB1 ASP 131 HB2 -0.06 0.11 0.12 -0.04 2.71 2.84 3i2wB1 ASP 131 HB3 -0.06 -0.03 -0.03 -0.04 2.70 2.55 3i2wB1 LEU 132 H -0.01 0.42 -0.23 -0.55 8.37 8.00 3i2wB1 LEU 132 HA -0.06 0.05 0.62 -0.75 4.35 4.19 3i2wB1 LEU 132 HB2 0.02 0.23 0.20 -0.04 1.64 2.05 3i2wB1 LEU 132 HB3 0.07 -0.06 0.03 -0.04 1.64 1.64 3i2wB1 LEU 132 HG -0.13 -0.04 0.07 -0.04 1.64 1.50 3i2wB1 LEU 132 HD13 -0.09 0.00 -0.00 -0.04 0.93 0.80 3i2wB1 LEU 132 HD23 -0.07 0.00 0.01 -0.04 0.89 0.79 3i2wB1 GLU 133 H 0.08 0.44 -0.27 -0.55 8.60 8.30 3i2wB1 GLU 133 HA 0.29 0.04 0.54 -0.75 4.29 4.40 3i2wB1 GLU 133 HB2 0.11 0.13 0.19 -0.04 2.09 2.48 3i2wB1 GLU 133 HB3 0.20 -0.03 -0.01 -0.04 1.99 2.11 3i2wB1 GLU 133 HG2 0.29 -0.06 0.01 -0.04 2.34 2.54 3i2wB1 GLU 133 HG3 0.17 0.09 0.00 -0.04 2.34 2.57 3i2wB1 ASP 134 H 0.05 0.52 -0.03 -0.55 8.40 8.40 3i2wB1 ASP 134 HA 0.04 -0.01 0.45 -0.75 4.63 4.36 3i2wB1 ASP 134 HB2 0.00 0.24 0.26 -0.04 2.71 3.17 3i2wB1 ASP 134 HB3 0.01 -0.05 0.07 -0.04 2.70 2.68 3i2wB1 LEU 135 H -0.04 0.28 -0.25 -0.55 8.37 7.82 3i2wB1 LEU 135 HA -0.05 0.04 0.35 -0.75 4.35 3.93 3i2wB1 LEU 135 HB2 -0.10 0.10 0.15 -0.04 1.64 1.75 3i2wB1 LEU 135 HB3 -0.21 0.06 0.14 -0.04 1.64 1.59 3i2wB1 LEU 135 HG -0.15 -0.03 0.02 -0.04 1.64 1.44 3i2wB1 LEU 135 HD13 -0.06 -0.00 0.05 -0.04 0.93 0.88 3i2wB1 LEU 135 HD23 -0.16 0.00 0.03 -0.04 0.89 0.73 3i2wB1 PHE 136 H -0.06 0.50 -0.23 -0.55 8.34 8.00 3i2wB1 PHE 136 HA -0.19 0.03 0.45 -0.75 4.62 4.16 3i2wB1 PHE 136 HB2 -0.71 0.19 0.21 -0.04 3.15 2.80 3i2wB1 PHE 136 HB3 -1.47 -0.08 -0.10 -0.04 3.06 1.38 3i2wB1 PHE 136 HD2 -0.14 0.09 0.02 -0.04 7.28 7.20 3i2wB1 PHE 136 HE2 0.16 -0.00 -0.07 -0.04 7.38 7.43 3i2wB1 PHE 136 HZ 0.33 -0.05 -0.08 -0.04 7.32 7.48 3i2wB1 LYS 137 H -0.03 0.49 -0.23 -0.55 8.42 8.10 3i2wB1 LYS 137 HA 0.08 -0.02 0.31 -0.75 4.32 3.93 3i2wB1 LYS 137 HB2 0.12 0.11 0.09 -0.04 1.87 2.14 3i2wB1 LYS 137 HB3 0.06 0.08 0.14 -0.04 1.79 2.02 3i2wB1 LYS 137 HG2 0.10 -0.04 0.01 -0.04 1.46 1.49 3i2wB1 LYS 137 HG3 0.17 -0.04 0.03 -0.04 1.46 1.58 3i2wB1 LYS 137 HD2 0.09 -0.01 -0.02 -0.04 1.69 1.71 3i2wB1 LYS 137 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 3i2wB1 LYS 137 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 3i2wB1 LYS 137 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.98 3i2wB1 LYS 138 H 0.02 0.50 -0.22 -0.55 8.42 8.16 3i2wB1 LYS 138 HA 0.05 -0.02 0.45 -0.75 4.32 4.05 3i2wB1 LYS 138 HB2 0.01 0.23 0.24 -0.04 1.87 2.31 3i2wB1 LYS 138 HB3 0.02 0.02 0.14 -0.04 1.79 1.93 3i2wB1 LYS 138 HG2 0.04 -0.04 0.07 -0.04 1.46 1.49 3i2wB1 LYS 138 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 3i2wB1 LYS 138 HD2 0.01 -0.03 0.01 -0.04 1.69 1.65 3i2wB1 LYS 138 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 3i2wB1 LYS 138 HE2 0.00 0.04 0.03 -0.04 2.99 3.03 3i2wB1 LYS 138 HE3 0.03 0.00 -0.08 -0.04 2.99 2.90 3i2wB1 ALA 139 H 0.02 0.57 0.08 -0.55 8.40 8.53 3i2wB1 ALA 139 HA 0.11 -0.02 0.55 -0.75 4.34 4.22 3i2wB1 ALA 139 HB3 0.05 0.00 0.19 -0.04 1.41 1.62 3i2wB1 GLN 140 H 0.13 0.32 -0.70 -0.55 8.47 7.68 3i2wB1 GLN 140 HA 0.35 0.11 0.70 -0.75 4.36 4.77 3i2wB1 GLN 140 HB2 0.21 0.08 -0.01 -0.04 2.15 2.39 3i2wB1 GLN 140 HB3 0.20 0.02 0.07 -0.04 2.02 2.27 3i2wB1 GLN 140 HG2 0.32 -0.09 0.01 -0.04 2.40 2.60 3i2wB1 GLN 140 HG3 0.37 0.05 0.02 -0.04 2.39 2.79 3i2wB1 GLN 140 HE21 0.11 -0.02 -0.14 -0.04 6.97 6.88 3i2wB1 GLN 140 HE22 0.21 0.15 -0.13 -0.04 7.69 7.88 3i2wB1 LYS 141 H 0.13 0.45 0.10 -0.55 8.42 8.55 3i2wB1 LYS 141 HA 0.10 -0.05 0.34 -0.75 4.32 3.95 3i2wB1 LYS 141 HB2 0.08 0.12 0.24 -0.04 1.87 2.26 3i2wB1 LYS 141 HB3 0.07 0.10 0.26 -0.04 1.79 2.19 3i2wB1 LYS 141 HG2 0.03 -0.06 -0.13 -0.04 1.46 1.26 3i2wB1 LYS 141 HG3 0.04 -0.05 0.06 -0.04 1.46 1.47 3i2wB1 LYS 141 HD2 0.04 0.04 0.05 -0.04 1.69 1.78 3i2wB1 LYS 141 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 3i2wB1 LYS 141 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 3i2wB1 LYS 141 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 3i2wB1 PRO 142 HA -0.08 -0.00 0.46 -0.51 4.44 4.31 3i2wB1 PRO 142 HB2 0.13 0.02 0.05 -0.04 2.28 2.44 3i2wB1 PRO 142 HB3 -0.36 0.01 0.06 -0.04 2.02 1.68 3i2wB1 PRO 142 HG2 0.22 0.09 0.05 -0.04 2.03 2.35 3i2wB1 PRO 142 HG3 0.04 -0.00 0.10 -0.04 2.03 2.13 3i2wB1 PRO 142 HD2 0.16 0.28 -0.09 -0.04 3.68 3.99 3i2wB1 PRO 142 HD3 0.08 0.09 0.17 -0.04 3.65 3.95 3i2wB1 TRP 143 H 0.29 0.30 -0.24 -0.55 7.97 7.77 3i2wB1 TRP 143 HA -0.18 -0.03 0.41 -0.75 4.62 4.07 3i2wB1 TRP 143 HB2 -0.01 -0.02 0.09 -0.04 3.23 3.25 3i2wB1 TRP 143 HB3 -0.44 0.20 0.12 -0.04 3.23 3.06 3i2wB1 TRP 143 HD1 0.13 -0.04 -0.07 -0.04 7.22 7.21 3i2wB1 TRP 143 HE1 0.03 -0.03 -0.03 -0.04 10.20 10.13 3i2wB1 TRP 143 HE3 -0.30 0.07 -0.22 -0.04 7.59 7.09 3i2wB1 TRP 143 HZ2 0.08 -0.04 -0.03 -0.04 7.44 7.41 3i2wB1 TRP 143 HZ3 0.02 -0.04 0.01 -0.04 7.13 7.08 3i2wB1 TRP 143 HH2 0.11 -0.03 -0.03 -0.04 7.19 7.20 3i2wB1 ALA 144 H 0.16 0.58 -0.09 -0.55 8.40 8.51 3i2wB1 ALA 144 HA -0.04 0.01 0.53 -0.75 4.34 4.08 3i2wB1 ALA 144 HB3 0.09 0.02 0.11 -0.04 1.41 1.58 3i2wB1 LYS 145 H -0.05 0.51 0.02 -0.55 8.42 8.35 3i2wB1 LYS 145 HA -0.08 -0.04 0.53 -0.75 4.32 3.97 3i2wB1 LYS 145 HB2 -0.12 0.29 0.29 -0.04 1.87 2.29 3i2wB1 LYS 145 HB3 -0.09 -0.07 0.07 -0.04 1.79 1.65 3i2wB1 LYS 145 HG2 -0.04 0.11 0.02 -0.04 1.46 1.51 3i2wB1 LYS 145 HG3 -0.05 -0.03 0.05 -0.04 1.46 1.38 3i2wB1 LYS 145 HD2 -0.04 -0.04 0.05 -0.04 1.69 1.62 3i2wB1 LYS 145 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.60 3i2wB1 LYS 145 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 3i2wB1 LYS 145 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3i2wB1 LEU 146 H -0.22 0.52 0.06 -0.55 8.37 8.19 3i2wB1 LEU 146 HA -0.18 -0.06 0.34 -0.75 4.35 3.70 3i2wB1 LEU 146 HB2 -0.36 0.06 0.13 -0.04 1.64 1.42 3i2wB1 LEU 146 HB3 -0.19 -0.05 0.10 -0.04 1.64 1.46 3i2wB1 LEU 146 HG -0.26 0.23 0.14 -0.04 1.64 1.70 3i2wB1 LEU 146 HD13 -0.19 -0.00 -0.05 -0.04 0.93 0.64 3i2wB1 LEU 146 HD23 -0.14 -0.03 0.00 -0.04 0.89 0.68 3i2wB1 LEU 147 H -0.52 0.65 -0.36 -0.55 8.37 7.59 3i2wB1 LEU 147 HA -0.41 -0.05 0.55 -0.75 4.35 3.69 3i2wB1 LEU 147 HB2 -1.14 0.06 0.18 -0.04 1.64 0.69 3i2wB1 LEU 147 HB3 -0.39 0.14 0.23 -0.04 1.64 1.58 3i2wB1 LEU 147 HG -0.22 -0.06 -0.01 -0.04 1.64 1.31 3i2wB1 LEU 147 HD13 -0.38 -0.02 0.05 -0.04 0.93 0.55 3i2wB1 LEU 147 HD23 -0.14 -0.00 0.03 -0.04 0.89 0.74 3i2wB1 ALA 148 H -0.18 0.65 0.09 -0.55 8.40 8.42 3i2wB1 ALA 148 HA -0.09 -0.01 0.47 -0.75 4.34 3.95 3i2wB1 ALA 148 HB3 -0.08 -0.00 0.17 -0.04 1.41 1.46 3i2wB1 LYS 149 H -0.11 0.43 0.04 -0.55 8.42 8.23 3i2wB1 LYS 149 HA -0.07 -0.07 0.54 -0.75 4.32 3.97 3i2wB1 LYS 149 HB2 -0.11 0.17 0.16 -0.04 1.87 2.05 3i2wB1 LYS 149 HB3 -0.07 -0.03 0.04 -0.04 1.79 1.70 3i2wB1 LYS 149 HG2 -0.06 -0.05 0.06 -0.04 1.46 1.37 3i2wB1 LYS 149 HG3 -0.08 0.04 -0.00 -0.04 1.46 1.38 3i2wB1 LYS 149 HD2 -0.08 0.02 0.00 -0.04 1.69 1.60 3i2wB1 LYS 149 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 3i2wB1 LYS 149 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.79 3i2wB1 LYS 149 HE3 -0.06 0.01 -0.01 -0.04 2.99 2.89 3i2wB1 VAL 150 H -0.13 0.72 -0.14 -0.55 8.24 8.14 3i2wB1 VAL 150 HA 0.01 -0.08 0.20 -0.75 4.13 3.51 3i2wB1 VAL 150 HB -0.12 0.16 0.21 -0.04 2.12 2.33 3i2wB1 VAL 150 HG13 0.08 -0.02 -0.08 -0.04 0.97 0.91 3i2wB1 VAL 150 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 3i2wB1 GLU 151 H -0.10 0.49 -0.38 -0.55 8.60 8.06 3i2wB1 GLU 151 HA -0.10 -0.03 0.36 -0.75 4.29 3.76 3i2wB1 GLU 151 HB2 -0.08 0.09 0.24 -0.04 2.09 2.30 3i2wB1 GLU 151 HB3 -0.06 -0.10 0.09 -0.04 1.99 1.87 3i2wB1 GLU 151 HG2 -0.09 0.29 0.13 -0.04 2.34 2.63 3i2wB1 GLU 151 HG3 -0.07 -0.06 0.02 -0.04 2.34 2.20 3i2wB1 LYS 152 H -0.08 0.67 0.13 -0.55 8.42 8.58 3i2wB1 LYS 152 HA -0.08 0.00 0.61 -0.75 4.32 4.10 3i2wB1 LYS 152 HB2 -0.06 0.11 0.22 -0.04 1.87 2.09 3i2wB1 LYS 152 HB3 -0.06 -0.04 0.02 -0.04 1.79 1.68 3i2wB1 LYS 152 HG2 -0.05 0.02 0.04 -0.04 1.46 1.43 3i2wB1 LYS 152 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 3i2wB1 LYS 152 HD2 -0.05 -0.06 0.06 -0.04 1.69 1.61 3i2wB1 LYS 152 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 3i2wB1 LYS 152 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.86 3i2wB1 LYS 152 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 3i2wB1 ALA 153 H -0.08 0.40 0.08 -0.55 8.40 8.26 3i2wB1 ALA 153 HA -0.09 -0.05 0.41 -0.75 4.34 3.87 3i2wB1 ALA 153 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.37 3i2wB1 LYS 154 H -0.34 0.59 -0.30 -0.55 8.42 7.81 3i2wB1 LYS 154 HA -1.47 0.02 0.53 -0.75 4.32 2.65 3i2wB1 LYS 154 HB2 -0.95 -0.06 0.09 -0.04 1.87 0.91 3i2wB1 LYS 154 HB3 -0.35 0.21 0.18 -0.04 1.79 1.79 3i2wB1 LYS 154 HG2 -0.19 0.04 -0.04 -0.04 1.46 1.24 3i2wB1 LYS 154 HG3 -0.52 -0.08 -0.21 -0.04 1.46 0.61 3i2wB1 LYS 154 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 3i2wB1 LYS 154 HD3 0.01 0.01 0.00 -0.04 1.68 1.67 3i2wB1 LYS 154 HE2 0.09 -0.03 -0.02 -0.04 2.99 2.99 3i2wB1 LYS 154 HE3 0.11 -0.02 -0.00 -0.04 2.99 3.03 3i2wB1 ALA 155 H -0.21 0.57 0.02 -0.55 8.40 8.23 3i2wB1 ALA 155 HA -0.09 0.02 0.58 -0.75 4.34 4.09 3i2wB1 ALA 155 HB3 -0.06 0.01 0.21 -0.04 1.41 1.52 3i2wB1 ASP 156 H -0.11 1.19 0.13 -0.55 8.40 9.06 3i2wB1 ASP 156 HA -0.03 -0.02 0.27 -0.75 4.63 4.09 3i2wB1 ASP 156 HB2 -0.05 0.10 -0.05 -0.04 2.71 2.66 3i2wB1 ASP 156 HB3 -0.02 -0.05 0.06 -0.04 2.70 2.66 3i2wB1 TYR 157 H -0.08 0.28 -1.05 -0.55 8.29 6.89 3i2wB1 TYR 157 HA -0.04 0.11 0.76 -0.75 4.56 4.64 3i2wB1 TYR 157 HB2 -0.06 -0.01 -0.14 -0.04 3.06 2.81 3i2wB1 TYR 157 HB3 -0.33 0.27 0.10 -0.04 2.98 2.99 3i2wB1 TYR 157 HD2 -0.09 0.02 -0.12 -0.04 7.15 6.91 3i2wB1 TYR 157 HE2 0.17 0.05 0.07 -0.04 6.85 7.10 3i2wB1 HIS 158 H -0.04 0.47 0.06 -0.55 8.41 8.36 3i2wB1 HIS 158 HA -0.28 0.11 0.74 -0.75 4.63 4.45 3i2wB1 HIS 158 HB2 -0.05 0.12 0.27 -0.04 3.26 3.56 3i2wB1 HIS 158 HB3 -0.06 -0.07 0.10 -0.04 3.20 3.13 3i2wB1 HIS 158 HD2 0.03 -0.01 -0.04 -0.04 6.97 6.91 3i2wB1 HIS 158 HE1 0.06 -0.03 0.01 -0.04 7.75 7.75 3i2wB1 SER 159 H -0.02 0.43 0.01 -0.55 8.46 8.33 3i2wB1 SER 159 HA -0.03 0.11 0.69 -0.75 4.49 4.51 3i2wB1 SER 159 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.96 3i2wB1 SER 159 HB3 -0.01 0.06 0.07 -0.04 3.93 4.01 3i2wB1 ALA 160 H -0.07 0.20 -0.37 -0.55 8.40 7.61 3i2wB1 ALA 160 HA -0.04 0.06 0.67 -0.75 4.34 4.27 3i2wB1 ALA 160 HB3 -0.04 0.04 -0.02 -0.04 1.41 1.35 3i2wB1 CYS 161 H -0.21 0.25 -0.48 -0.55 8.50 7.50 3i2wB1 CYS 161 HA -0.14 0.04 0.45 -0.75 4.58 4.18 3i2wB1 CYS 161 HB2 -0.22 0.09 0.21 -0.04 2.97 3.02 3i2wB1 CYS 161 HB3 -0.14 -0.03 -0.03 -0.04 2.97 2.73 3i2wB1 LYS 162 H -0.08 0.43 -0.20 -0.55 8.42 8.01 3i2wB1 LYS 162 HA -0.05 0.04 0.42 -0.75 4.32 3.98 3i2wB1 LYS 162 HB2 -0.05 0.19 0.20 -0.04 1.87 2.18 3i2wB1 LYS 162 HB3 -0.04 0.02 0.09 -0.04 1.79 1.83 3i2wB1 LYS 162 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.33 3i2wB1 LYS 162 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.42 3i2wB1 LYS 162 HD2 -0.03 -0.01 -0.00 -0.04 1.69 1.61 3i2wB1 LYS 162 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 3i2wB1 LYS 162 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 3i2wB1 LYS 162 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 3i2wB1 THR 163 H -0.04 0.57 -0.18 -0.55 8.28 8.08 3i2wB1 THR 163 HA -0.03 0.01 0.35 -0.75 4.39 3.97 3i2wB1 THR 163 HB -0.03 -0.01 0.19 -0.04 4.32 4.43 3i2wB1 THR 163 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.11 3i2wB1 GLU 164 H -0.04 0.51 -0.09 -0.55 8.60 8.43 3i2wB1 GLU 164 HA -0.03 -0.08 0.28 -0.75 4.29 3.71 3i2wB1 GLU 164 HB2 -0.04 0.19 0.15 -0.04 2.09 2.35 3i2wB1 GLU 164 HB3 -0.04 0.13 0.03 -0.04 1.99 2.07 3i2wB1 GLU 164 HG2 -0.03 -0.08 0.04 -0.04 2.34 2.23 3i2wB1 GLU 164 HG3 -0.02 0.01 -0.26 -0.04 2.34 2.02 3i2wB1 ARG 165 H -0.04 0.48 -0.60 -0.55 8.46 7.74 3i2wB1 ARG 165 HA -0.02 0.06 0.67 -0.75 4.34 4.29 3i2wB1 ARG 165 HB2 -0.03 0.13 0.15 -0.04 1.90 2.11 3i2wB1 ARG 165 HB3 -0.03 -0.07 0.09 -0.04 1.80 1.76 3i2wB1 ARG 165 HG2 -0.03 -0.07 0.01 -0.04 1.67 1.55 3i2wB1 ARG 165 HG3 -0.04 0.23 0.02 -0.04 1.67 1.84 3i2wB1 ARG 165 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.08 3i2wB1 ARG 165 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.08 3i2wB1 SER 166 H -0.03 0.82 0.18 -0.55 8.46 8.89 3i2wB1 SER 166 HA -0.02 0.10 0.73 -0.75 4.49 4.55 3i2wB1 SER 166 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.98 3i2wB1 SER 166 HB3 -0.02 0.03 0.09 -0.04 3.93 3.99 3i2wB1 ALA 167 H -0.02 0.30 -0.22 -0.55 8.40 7.91 3i2wB1 ALA 167 HA -0.01 0.13 0.71 -0.75 4.34 4.41 3i2wB1 ALA 167 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.27 3i2wB1 THR 168 H -0.02 0.37 -0.10 -0.55 8.28 7.98 3i2wB1 THR 168 HA -0.02 0.05 0.51 -0.75 4.39 4.17 3i2wB1 THR 168 HB -0.02 -0.02 0.09 -0.04 4.32 4.33 3i2wB1 THR 168 HG23 -0.03 0.00 0.07 -0.04 1.22 1.22 3i2wB1 ASN 169 H -0.01 0.06 -0.68 -0.55 8.53 7.35 3i2wB1 ASN 169 HA -0.01 0.11 0.69 -0.75 4.76 4.80 3i2wB1 ASN 169 HB2 -0.01 -0.01 0.07 -0.04 2.88 2.89 3i2wB1 ASN 169 HB3 -0.01 0.01 -0.12 -0.04 2.79 2.64 3i2wB1 ASN 169 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.97 3i2wB1 ASN 169 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 3i2wB1 GLN 170 H -0.01 0.26 -0.28 -0.55 8.47 7.90 3i2wB1 GLN 170 HA -0.00 0.06 0.34 -0.75 4.36 4.00 3i2wB1 GLN 170 HB2 -0.00 0.05 0.02 -0.04 2.15 2.18 3i2wB1 GLN 170 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.98 3i2wB1 GLN 170 HG2 -0.00 -0.05 0.04 -0.04 2.40 2.34 3i2wB1 GLN 170 HG3 -0.01 0.31 0.21 -0.04 2.39 2.87 3i2wB1 GLN 170 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 3i2wB1 GLN 170 HE22 -0.01 0.26 0.01 -0.04 7.69 7.91 3i2wB1 GLU 171 H -0.00 0.39 -0.22 -0.55 8.60 8.21 3i2wB1 GLU 171 HA 0.01 0.08 0.48 -0.75 4.29 4.11 3i2wB1 GLU 171 HB2 -0.00 0.05 0.10 -0.04 2.09 2.19 3i2wB1 GLU 171 HB3 -0.00 0.05 0.00 -0.04 1.99 1.99 3i2wB1 GLU 171 HG2 0.03 -0.06 0.00 -0.04 2.34 2.27 3i2wB1 GLU 171 HG3 0.04 0.12 0.09 -0.04 2.34 2.56 3i2wB1 ARG 172 H -0.00 0.27 -0.47 -0.55 8.46 7.71 3i2wB1 ARG 172 HA 0.00 -0.01 0.43 -0.75 4.34 4.02 3i2wB1 ARG 172 HB2 -0.00 -0.01 0.16 -0.04 1.90 2.01 3i2wB1 ARG 172 HB3 -0.00 0.65 0.24 -0.04 1.80 2.64 3i2wB1 ARG 172 HG2 -0.00 -0.02 -0.00 -0.04 1.67 1.61 3i2wB1 ARG 172 HG3 0.00 -0.00 -0.40 -0.04 1.67 1.23 3i2wB1 ARG 172 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.08 3i2wB1 ARG 172 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 3i2wB1 ASN 173 H 0.00 0.36 -0.23 -0.55 8.53 8.11 3i2wB1 ASN 173 HA 0.00 0.05 0.47 -0.75 4.76 4.53 3i2wB1 ASN 173 HB2 0.00 -0.01 0.16 -0.04 2.88 2.99 3i2wB1 ASN 173 HB3 0.00 -0.01 0.04 -0.04 2.79 2.78 3i2wB1 ASN 173 HD21 -0.00 -0.03 -0.09 -0.04 7.03 6.87 3i2wB1 ASN 173 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 3i2wB1 ALA 174 H 0.01 0.38 -0.56 -0.55 8.40 7.68 3i2wB1 ALA 174 HA 0.01 0.12 0.83 -0.75 4.34 4.55 3i2wB1 ALA 174 HB3 0.01 0.03 0.05 -0.04 1.41 1.47 3i2wB1 ASN 175 H 0.01 0.46 0.13 -0.55 8.53 8.58 3i2wB1 ASN 175 HA 0.01 0.09 0.57 -0.75 4.76 4.67 3i2wB1 ASN 175 HB2 0.01 0.08 0.10 -0.04 2.88 3.03 3i2wB1 ASN 175 HB3 0.01 -0.05 0.16 -0.04 2.79 2.88 3i2wB1 ASN 175 HD21 0.04 0.03 0.01 -0.04 7.03 7.08 3i2wB1 ASN 175 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.70 3i2wB1 ALA 176 H 0.01 0.09 -0.44 -0.55 8.40 7.51 3i2wB1 ALA 176 HA 0.00 0.14 0.45 -0.75 4.34 4.18 3i2wB1 ALA 176 HB3 0.00 0.00 0.09 -0.04 1.41 1.46 3i2wB1 ASP 177 H 0.00 0.66 -0.42 -0.55 8.40 8.09 3i2wB1 ASP 177 HA 0.00 0.10 0.31 -0.75 4.63 4.29 3i2wB1 ASP 177 HB2 0.00 0.17 0.11 -0.04 2.71 2.95 3i2wB1 ASP 177 HB3 0.00 0.04 0.27 -0.04 2.70 2.98 3i2wB1 SER 178 H 0.00 0.17 -0.05 -0.55 8.46 8.03 3i2wB1 SER 178 HA 0.00 0.25 0.29 -0.75 4.49 4.28 3i2wB1 SER 178 HB2 -0.00 0.04 0.11 -0.04 3.95 4.06 3i2wB1 SER 178 HB3 0.00 0.01 0.01 -0.04 3.93 3.91 3i2wB1 SER 179 H 0.00 0.01 -0.40 -0.55 8.46 7.53 3i2wB1 SER 179 HA -0.00 0.17 0.77 -0.75 4.49 4.68 3i2wB1 SER 179 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.93 3i2wB1 SER 179 HB3 -0.00 -0.02 0.03 -0.04 3.93 3.90 3i2wB1 LEU 180 H 0.00 0.29 -0.07 -0.55 8.37 8.05 3i2wB1 LEU 180 HA 0.00 -0.05 0.30 -0.75 4.35 3.85 3i2wB1 LEU 180 HB2 0.00 0.16 0.09 -0.04 1.64 1.85 3i2wB1 LEU 180 HB3 0.00 -0.10 0.02 -0.04 1.64 1.53 3i2wB1 LEU 180 HG 0.00 -0.08 0.10 -0.04 1.64 1.62 3i2wB1 LEU 180 HD13 0.00 0.05 0.09 -0.04 0.93 1.03 3i2wB1 LEU 180 HD23 0.00 -0.02 0.03 -0.04 0.89 0.87 3i2wB1 SER 181 H 0.00 0.01 0.21 -0.55 8.46 8.13 3i2wB1 SER 181 HA -0.00 0.26 0.46 -0.75 4.49 4.45 3i2wB1 SER 181 HB2 -0.00 0.07 0.17 -0.04 3.95 4.15 3i2wB1 SER 181 HB3 -0.00 0.07 0.18 -0.04 3.93 4.13 3i2wB1 PRO 182 HA -0.01 0.16 0.51 -0.51 4.44 4.59 3i2wB1 PRO 182 HB2 -0.01 0.03 -0.04 -0.04 2.28 2.21 3i2wB1 PRO 182 HB3 -0.01 0.09 0.12 -0.04 2.02 2.17 3i2wB1 PRO 182 HG2 -0.01 -0.00 0.11 -0.04 2.03 2.09 3i2wB1 PRO 182 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 3i2wB1 PRO 182 HD2 -0.00 0.05 0.25 -0.04 3.68 3.94 3i2wB1 PRO 182 HD3 -0.01 0.23 0.21 -0.04 3.65 4.05 3i2wB1 ASP 183 H -0.00 0.14 -0.14 -0.55 8.40 7.86 3i2wB1 ASP 183 HA -0.00 0.10 0.48 -0.75 4.63 4.45 3i2wB1 ASP 183 HB2 -0.00 -0.03 0.06 -0.04 2.71 2.70 3i2wB1 ASP 183 HB3 0.00 0.05 -0.15 -0.04 2.70 2.56 3i2wB1 GLN 184 H 0.00 0.20 -0.34 -0.55 8.47 7.79 3i2wB1 GLN 184 HA 0.01 0.08 0.56 -0.75 4.36 4.24 3i2wB1 GLN 184 HB2 0.00 0.09 0.12 -0.04 2.15 2.33 3i2wB1 GLN 184 HB3 0.00 0.05 0.04 -0.04 2.02 2.08 3i2wB1 GLN 184 HG2 0.00 0.05 0.01 -0.04 2.40 2.42 3i2wB1 GLN 184 HG3 0.00 -0.10 0.03 -0.04 2.39 2.28 3i2wB1 GLN 184 HE21 0.00 0.03 0.03 -0.04 6.97 6.99 3i2wB1 GLN 184 HE22 0.00 0.03 0.03 -0.04 7.69 7.70 3i2wB1 VAL 185 H 0.00 0.40 -0.16 -0.55 8.24 7.93 3i2wB1 VAL 185 HA 0.02 0.05 0.18 -0.75 4.13 3.62 3i2wB1 VAL 185 HB -0.00 0.04 0.10 -0.04 2.12 2.21 3i2wB1 VAL 185 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 3i2wB1 VAL 185 HG23 0.00 0.02 -0.10 -0.04 0.95 0.83 3i2wB1 LYS 186 H 0.00 0.24 -0.41 -0.55 8.42 7.71 3i2wB1 LYS 186 HA 0.00 0.05 0.39 -0.75 4.32 4.00 3i2wB1 LYS 186 HB2 -0.02 0.13 0.12 -0.04 1.87 2.06 3i2wB1 LYS 186 HB3 -0.00 -0.01 0.09 -0.04 1.79 1.83 3i2wB1 LYS 186 HG2 0.01 -0.04 -0.09 -0.04 1.46 1.30 3i2wB1 LYS 186 HG3 -0.07 -0.01 0.00 -0.04 1.46 1.35 3i2wB1 LYS 186 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.57 3i2wB1 LYS 186 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3i2wB1 LYS 186 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3i2wB1 LYS 186 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 3i2wB1 LYS 187 H 0.02 0.48 -0.17 -0.55 8.42 8.20 3i2wB1 LYS 187 HA 0.03 -0.04 0.24 -0.75 4.32 3.79 3i2wB1 LYS 187 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 3i2wB1 LYS 187 HB3 0.01 0.13 0.15 -0.04 1.79 2.05 3i2wB1 LYS 187 HG2 0.01 -0.08 0.12 -0.04 1.46 1.47 3i2wB1 LYS 187 HG3 0.01 -0.02 0.06 -0.04 1.46 1.46 3i2wB1 LYS 187 HD2 0.01 0.04 0.05 -0.04 1.69 1.75 3i2wB1 LYS 187 HD3 0.01 -0.03 0.04 -0.04 1.68 1.66 3i2wB1 LYS 187 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 3i2wB1 LYS 187 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 3i2wB1 HIS 189 HA -0.00 -0.12 0.36 -0.75 4.63 4.12 3i2wB1 HIS 189 HB2 -0.00 0.03 0.14 -0.04 3.26 3.39 3i2wB1 HIS 189 HB3 -0.00 0.12 0.17 -0.04 3.20 3.45 3i2wB1 HIS 189 HD2 -0.00 0.01 -0.30 -0.04 6.97 6.63 3i2wB1 HIS 189 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.70 3i2wB1 ASP 190 H 0.12 0.69 -0.99 -0.55 8.40 7.67 3i2wB1 ASP 190 HA 0.09 -0.01 0.39 -0.75 4.63 4.35 3i2wB1 ASP 190 HB2 0.05 0.14 0.13 -0.04 2.71 2.99 3i2wB1 ASP 190 HB3 0.04 -0.09 -0.01 -0.04 2.70 2.59 3i2wB1 ARG 191 H 0.02 0.73 0.34 -0.55 8.46 8.99 3i2wB1 ARG 191 HA -0.01 0.01 0.45 -0.75 4.34 4.04 3i2wB1 ARG 191 HB2 0.00 0.21 0.09 -0.04 1.90 2.16 3i2wB1 ARG 191 HB3 -0.01 -0.04 -0.11 -0.04 1.80 1.59 3i2wB1 ARG 191 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.61 3i2wB1 ARG 191 HG3 0.00 0.04 0.06 -0.04 1.67 1.73 3i2wB1 ARG 191 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 3i2wB1 ARG 191 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 3i2wB1 VAL 192 H -0.05 0.26 -0.28 -0.55 8.24 7.63 3i2wB1 VAL 192 HA -0.04 -0.02 0.32 -0.75 4.13 3.64 3i2wB1 VAL 192 HB -0.14 0.21 0.14 -0.04 2.12 2.28 3i2wB1 VAL 192 HG13 -0.08 -0.00 -0.14 -0.04 0.97 0.71 3i2wB1 VAL 192 HG23 -0.04 -0.02 -0.16 -0.04 0.95 0.68 3i2wB1 GLN 193 H -0.14 0.52 -0.04 -0.55 8.47 8.26 3i2wB1 GLN 193 HA -0.06 0.00 0.44 -0.75 4.36 3.99 3i2wB1 GLN 193 HB2 -0.17 0.04 0.14 -0.04 2.15 2.12 3i2wB1 GLN 193 HB3 -0.07 0.16 0.15 -0.04 2.02 2.22 3i2wB1 GLN 193 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 3i2wB1 GLN 193 HG3 -0.02 -0.03 -0.07 -0.04 2.39 2.23 3i2wB1 GLN 193 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.93 3i2wB1 GLN 193 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 3i2wB1 LYS 194 H -0.03 0.44 -0.38 -0.55 8.42 7.89 3i2wB1 LYS 194 HA -0.01 0.03 0.52 -0.75 4.32 4.11 3i2wB1 LYS 194 HB2 -0.01 0.30 0.16 -0.04 1.87 2.28 3i2wB1 LYS 194 HB3 -0.01 0.01 0.00 -0.04 1.79 1.76 3i2wB1 LYS 194 HG2 0.00 0.00 0.03 -0.04 1.46 1.45 3i2wB1 LYS 194 HG3 0.00 -0.01 0.00 -0.04 1.46 1.41 3i2wB1 LYS 194 HD2 -0.00 -0.05 0.17 -0.04 1.69 1.76 3i2wB1 LYS 194 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 3i2wB1 LYS 194 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 3i2wB1 LYS 194 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 3i2wB1 THR 195 H -0.02 0.56 -0.01 -0.55 8.28 8.25 3i2wB1 THR 195 HA -0.01 0.08 0.79 -0.75 4.39 4.50 3i2wB1 THR 195 HB -0.02 -0.11 0.16 -0.04 4.32 4.31 3i2wB1 THR 195 HG23 -0.02 0.05 0.01 -0.04 1.22 1.22 3i2wB1 LYS 196 H -0.02 0.44 -0.13 -0.55 8.42 8.15 3i2wB1 LYS 196 HA -0.01 0.10 1.06 -0.75 4.32 4.72 3i2wB1 LYS 196 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.92 3i2wB1 LYS 196 HB3 -0.02 0.02 0.08 -0.04 1.79 1.83 3i2wB1 LYS 196 HG2 -0.03 0.18 0.17 -0.04 1.46 1.74 3i2wB1 LYS 196 HG3 -0.02 0.02 -0.02 -0.04 1.46 1.40 3i2wB1 LYS 196 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.50 3i2wB1 LYS 196 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.58 3i2wB1 LYS 196 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 3i2wB1 LYS 196 HE3 -0.04 0.06 -0.04 -0.04 2.99 2.93 3i2wB1 ASP 197 H -0.01 0.37 -0.19 -0.55 8.40 8.02 3i2wB1 ASP 197 HA 0.01 0.06 0.68 -0.75 4.63 4.62 3i2wB1 ASP 197 HB2 0.00 0.23 0.14 -0.04 2.71 3.04 3i2wB1 ASP 197 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 3i2wB1 GLN 198 H 0.00 0.24 -0.43 -0.55 8.47 7.74 3i2wB1 GLN 198 HA 0.02 0.00 0.43 -0.75 4.36 4.06 3i2wB1 GLN 198 HB2 -0.01 0.17 0.32 -0.04 2.15 2.59 3i2wB1 GLN 198 HB3 -0.00 -0.04 0.07 -0.04 2.02 2.00 3i2wB1 GLN 198 HG2 -0.00 0.22 0.16 -0.04 2.40 2.73 3i2wB1 GLN 198 HG3 -0.01 -0.03 0.08 -0.04 2.39 2.40 3i2wB1 GLN 198 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 3i2wB1 GLN 198 HE22 0.00 0.01 0.03 -0.04 7.69 7.69 3i2wB1 VAL 199 H 0.00 0.54 0.04 -0.55 8.24 8.27 3i2wB1 VAL 199 HA 0.02 -0.00 0.39 -0.75 4.13 3.78 3i2wB1 VAL 199 HB 0.01 0.06 0.12 -0.04 2.12 2.28 3i2wB1 VAL 199 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.88 3i2wB1 VAL 199 HG23 -0.06 0.03 -0.02 -0.04 0.95 0.86 3i2wB1 GLN 200 H 0.04 0.26 -0.77 -0.55 8.47 7.46 3i2wB1 GLN 200 HA 0.08 0.06 0.55 -0.75 4.36 4.30 3i2wB1 GLN 200 HB2 0.03 0.11 0.11 -0.04 2.15 2.36 3i2wB1 GLN 200 HB3 0.03 0.02 0.20 -0.04 2.02 2.23 3i2wB1 GLN 200 HG2 0.02 0.00 0.02 -0.04 2.40 2.40 3i2wB1 GLN 200 HG3 0.02 -0.02 -0.07 -0.04 2.39 2.28 3i2wB1 GLN 200 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 3i2wB1 GLN 200 HE22 0.02 -0.02 -0.06 -0.04 7.69 7.58 3i2wB1 LYS 201 H 0.03 0.63 0.19 -0.55 8.42 8.72 3i2wB1 LYS 201 HA 0.02 -0.03 0.40 -0.75 4.32 3.96 3i2wB1 LYS 201 HB2 0.02 0.15 0.18 -0.04 1.87 2.18 3i2wB1 LYS 201 HB3 0.03 0.01 0.11 -0.04 1.79 1.90 3i2wB1 LYS 201 HG2 0.01 -0.05 0.04 -0.04 1.46 1.43 3i2wB1 LYS 201 HG3 0.01 -0.01 0.07 -0.04 1.46 1.49 3i2wB1 LYS 201 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 3i2wB1 LYS 201 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3i2wB1 LYS 201 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 3i2wB1 LYS 201 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 3i2wB1 CYS 202 H 0.09 0.62 -0.28 -0.55 8.50 8.38 3i2wB1 CYS 202 HA 0.08 -0.06 0.46 -0.75 4.58 4.30 3i2wB1 CYS 202 HB2 0.21 0.16 0.07 -0.04 2.97 3.37 3i2wB1 CYS 202 HB3 0.34 -0.07 -0.11 -0.04 2.97 3.09 3i2wB1 ARG 203 H 0.24 0.58 0.02 -0.55 8.46 8.75 3i2wB1 ARG 203 HA -0.42 -0.03 0.55 -0.75 4.34 3.69 3i2wB1 ARG 203 HB2 0.27 0.18 0.28 -0.04 1.90 2.59 3i2wB1 ARG 203 HB3 0.05 0.02 0.19 -0.04 1.80 2.02 3i2wB1 ARG 203 HG2 -0.09 -0.05 -0.02 -0.04 1.67 1.47 3i2wB1 ARG 203 HG3 -0.24 -0.04 0.13 -0.04 1.67 1.47 3i2wB1 ARG 203 HD2 0.05 -0.00 0.02 -0.04 3.22 3.24 3i2wB1 ARG 203 HD3 -0.00 -0.04 0.02 -0.04 3.22 3.16 3i2wB1 GLU 204 H 0.03 0.58 -0.30 -0.55 8.60 8.36 3i2wB1 GLU 204 HA -0.03 -0.01 0.36 -0.75 4.29 3.85 3i2wB1 GLU 204 HB2 0.01 0.18 0.15 -0.04 2.09 2.39 3i2wB1 GLU 204 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.89 3i2wB1 GLU 204 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 3i2wB1 GLU 204 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.22 3i2wB1 LYS 205 H 0.02 0.58 0.14 -0.55 8.42 8.59 3i2wB1 LYS 205 HA -0.00 -0.02 0.29 -0.75 4.32 3.83 3i2wB1 LYS 205 HB2 0.02 0.07 0.12 -0.04 1.87 2.03 3i2wB1 LYS 205 HB3 0.00 -0.06 0.07 -0.04 1.79 1.75 3i2wB1 LYS 205 HG2 0.01 0.14 0.04 -0.04 1.46 1.61 3i2wB1 LYS 205 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 3i2wB1 LYS 205 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 3i2wB1 LYS 205 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 3i2wB1 LYS 205 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.96 3i2wB1 LYS 205 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3i2wB1 TYR 206 H 0.06 0.64 -0.34 -0.55 8.29 8.10 3i2wB1 TYR 206 HA -0.12 -0.04 0.45 -0.75 4.56 4.10 3i2wB1 TYR 206 HB2 -0.19 0.13 0.02 -0.04 3.06 2.98 3i2wB1 TYR 206 HB3 -0.35 0.10 0.20 -0.04 2.98 2.89 3i2wB1 TYR 206 HD2 -0.47 -0.03 0.02 -0.04 7.15 6.63 3i2wB1 TYR 206 HE2 -0.11 -0.00 0.01 -0.04 6.85 6.70 3i2wB1 GLU 207 H -0.16 0.67 0.14 -0.55 8.60 8.71 3i2wB1 GLU 207 HA -0.26 -0.07 0.46 -0.75 4.29 3.67 3i2wB1 GLU 207 HB2 -0.10 0.19 0.19 -0.04 2.09 2.33 3i2wB1 GLU 207 HB3 -0.10 -0.08 0.05 -0.04 1.99 1.82 3i2wB1 GLU 207 HG2 -0.17 -0.07 0.08 -0.04 2.34 2.14 3i2wB1 GLU 207 HG3 -0.25 0.02 0.15 -0.04 2.34 2.21 3i2wB1 GLN 208 H -0.04 0.49 -0.52 -0.55 8.47 7.85 3i2wB1 GLN 208 HA -0.04 0.05 0.58 -0.75 4.36 4.19 3i2wB1 GLN 208 HB2 -0.02 0.12 0.08 -0.04 2.15 2.29 3i2wB1 GLN 208 HB3 -0.02 -0.07 -0.01 -0.04 2.02 1.88 3i2wB1 GLN 208 HG2 -0.02 -0.05 -0.00 -0.04 2.40 2.29 3i2wB1 GLN 208 HG3 -0.03 -0.01 -0.08 -0.04 2.39 2.23 3i2wB1 GLN 208 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.84 3i2wB1 GLN 208 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 3i2wB1 ALA 209 H -0.03 0.65 -0.04 -0.55 8.40 8.44 3i2wB1 ALA 209 HA -0.04 0.03 0.59 -0.75 4.34 4.17 3i2wB1 ALA 209 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 3i2wB1 ILE 210 H -0.08 0.61 0.11 -0.55 8.25 8.34 3i2wB1 ILE 210 HA -0.06 0.03 0.51 -0.75 4.18 3.90 3i2wB1 ILE 210 HB -0.19 0.08 0.14 -0.04 1.89 1.88 3i2wB1 ILE 210 HG12 -0.08 -0.02 0.06 -0.04 1.49 1.41 3i2wB1 ILE 210 HG13 -0.08 -0.00 0.06 -0.04 1.21 1.15 3i2wB1 ILE 210 HG23 -0.09 -0.00 -0.14 -0.04 0.93 0.65 3i2wB1 ILE 210 HD13 -0.43 0.00 -0.03 -0.04 0.88 0.39 3i2wB1 ALA 211 H -0.07 0.50 -0.20 -0.55 8.40 8.08 3i2wB1 ALA 211 HA -0.03 0.01 0.47 -0.75 4.34 4.04 3i2wB1 ALA 211 HB3 -0.03 0.03 0.11 -0.04 1.41 1.47 3i2wB1 GLU 212 H -0.03 0.33 -0.57 -0.55 8.60 7.77 3i2wB1 GLU 212 HA 0.00 0.03 0.21 -0.75 4.29 3.78 3i2wB1 GLU 212 HB2 -0.03 0.33 0.27 -0.04 2.09 2.63 3i2wB1 GLU 212 HB3 -0.05 -0.01 0.10 -0.04 1.99 1.99 3i2wB1 GLU 212 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.32 3i2wB1 GLU 212 HG3 -0.02 0.00 0.06 -0.04 2.34 2.34 3i2wB1 ILE 213 H -0.04 0.55 -0.01 -0.55 8.25 8.21 3i2wB1 ILE 213 HA 0.01 0.01 0.57 -0.75 4.18 4.02 3i2wB1 ILE 213 HB -0.16 0.03 0.10 -0.04 1.89 1.82 3i2wB1 ILE 213 HG12 -0.23 0.03 -0.06 -0.04 1.49 1.18 3i2wB1 ILE 213 HG13 0.01 -0.09 -0.04 -0.04 1.21 1.04 3i2wB1 ILE 213 HG23 -0.06 0.04 0.10 -0.04 0.93 0.97 3i2wB1 ILE 213 HD13 -0.97 -0.01 -0.08 -0.04 0.88 -0.22 3i2wB1 THR 214 H 0.01 0.64 -0.12 -0.55 8.28 8.26 3i2wB1 THR 214 HA 0.08 -0.03 0.26 -0.75 4.39 3.95 3i2wB1 THR 214 HB 0.01 0.08 0.09 -0.04 4.32 4.47 3i2wB1 THR 214 HG23 0.02 -0.03 0.08 -0.04 1.22 1.25 3i2wB1 LYS 215 H 0.08 0.25 -0.77 -0.55 8.42 7.42 3i2wB1 LYS 215 HA 0.05 0.14 0.81 -0.75 4.32 4.57 3i2wB1 LYS 215 HB2 0.04 -0.06 0.11 -0.04 1.87 1.92 3i2wB1 LYS 215 HB3 0.04 0.09 0.05 -0.04 1.79 1.92 3i2wB1 LYS 215 HG2 0.05 0.05 0.07 -0.04 1.46 1.59 3i2wB1 LYS 215 HG3 0.12 0.06 -0.14 -0.04 1.46 1.46 3i2wB1 LYS 215 HD2 0.07 -0.02 -0.02 -0.04 1.69 1.67 3i2wB1 LYS 215 HD3 0.06 -0.05 -0.00 -0.04 1.68 1.64 3i2wB1 LYS 215 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 3i2wB1 LYS 215 HE3 0.03 0.02 0.01 -0.04 2.99 3.00 3i2wB1 TYR 216 H 0.23 0.37 -0.03 -0.55 8.29 8.30 3i2wB1 TYR 216 HA 0.09 0.08 0.74 -0.75 4.56 4.72 3i2wB1 TYR 216 HB2 0.08 0.11 0.20 -0.04 3.06 3.41 3i2wB1 TYR 216 HB3 0.21 0.06 0.13 -0.04 2.98 3.33 3i2wB1 TYR 216 HD2 0.24 0.03 -0.00 -0.04 7.15 7.38 3i2wB1 TYR 216 HE2 0.14 0.03 0.00 -0.04 6.85 6.98 3i2wB1 ASN 217 H 0.19 0.34 -0.31 -0.55 8.53 8.21 3i2wB1 ASN 217 HA 0.33 0.03 0.14 -0.75 4.76 4.50 3i2wB1 ASN 217 HB2 0.08 0.12 0.07 -0.04 2.88 3.11 3i2wB1 ASN 217 HB3 0.03 -0.03 -0.04 -0.04 2.79 2.71 3i2wB1 ASN 217 HD21 0.16 -0.02 -0.03 -0.04 7.03 7.10 3i2wB1 ASN 217 HD22 0.07 0.01 0.02 -0.04 7.74 7.80 3i2wB1 SER 218 H -0.01 0.22 -0.36 -0.55 8.46 7.76 3i2wB1 SER 218 HA -0.10 0.07 0.32 -0.75 4.49 4.03 3i2wB1 SER 218 HB2 -0.06 0.00 0.08 -0.04 3.95 3.94 3i2wB1 SER 218 HB3 -0.04 0.03 0.07 -0.04 3.93 3.95 3i2wB1 VAL 219 H -0.18 0.18 -0.11 -0.55 8.24 7.58 3i2wB1 VAL 219 HA -0.14 0.01 0.48 -0.75 4.13 3.73 3i2wB1 VAL 219 HB -0.98 0.14 0.19 -0.04 2.12 1.42 3i2wB1 VAL 219 HG13 -0.29 -0.01 -0.09 -0.04 0.97 0.55 3i2wB1 VAL 219 HG23 -0.14 -0.01 0.09 -0.04 0.95 0.85 3i2wB1 TYR 220 H -0.17 0.46 -0.21 -0.55 8.29 7.82 3i2wB1 TYR 220 HA -0.03 0.04 0.47 -0.75 4.56 4.29 3i2wB1 TYR 220 HB2 0.05 -0.07 0.05 -0.04 3.06 3.05 3i2wB1 TYR 220 HB3 -0.23 0.19 0.19 -0.04 2.98 3.08 3i2wB1 TYR 220 HD2 -0.47 0.02 0.05 -0.04 7.15 6.72 3i2wB1 TYR 220 HE2 -0.73 -0.01 -0.01 -0.04 6.85 6.06 3i2wB1 ILE 221 H -0.16 0.72 0.10 -0.55 8.25 8.36 3i2wB1 ILE 221 HA -0.13 -0.03 0.43 -0.75 4.18 3.69 3i2wB1 ILE 221 HB -0.17 0.03 0.20 -0.04 1.89 1.90 3i2wB1 ILE 221 HG12 -1.09 -0.06 0.07 -0.04 1.49 0.36 3i2wB1 ILE 221 HG13 -0.33 0.46 0.19 -0.04 1.21 1.48 3i2wB1 ILE 221 HG23 -0.19 -0.03 -0.02 -0.04 0.93 0.66 3i2wB1 ILE 221 HD13 -0.43 -0.04 -0.03 -0.04 0.88 0.34 3i2wB1 GLU 222 H -0.06 0.57 -0.15 -0.55 8.60 8.41 3i2wB1 GLU 222 HA 0.01 -0.07 0.29 -0.75 4.29 3.78 3i2wB1 GLU 222 HB2 -0.04 0.13 0.24 -0.04 2.09 2.38 3i2wB1 GLU 222 HB3 -0.01 -0.03 -0.04 -0.04 1.99 1.86 3i2wB1 GLU 222 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 3i2wB1 GLU 222 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.30 3i2wB1 ASP 223 H 0.01 0.55 -0.02 -0.55 8.40 8.39 3i2wB1 ASP 223 HA 0.02 -0.10 0.40 -0.75 4.63 4.20 3i2wB1 ASP 223 HB2 0.10 0.23 0.29 -0.04 2.71 3.30 3i2wB1 ASP 223 HB3 0.08 -0.12 0.24 -0.04 2.70 2.87 3i2wB1 THR 225 HA 0.12 -0.16 0.37 -0.75 4.39 3.95 3i2wB1 THR 225 HB 0.07 0.18 0.12 -0.04 4.32 4.65 3i2wB1 THR 225 HG23 0.08 -0.05 0.02 -0.04 1.22 1.24 3i2wB1 SER 226 H 0.04 0.68 -0.95 -0.55 8.46 7.69 3i2wB1 SER 226 HA 0.02 -0.00 0.26 -0.75 4.49 4.01 3i2wB1 SER 226 HB2 0.01 0.05 0.06 -0.04 3.95 4.02 3i2wB1 SER 226 HB3 -0.01 0.22 0.25 -0.04 3.93 4.35 3i2wB1 VAL 227 H -0.06 0.54 0.38 -0.55 8.24 8.55 3i2wB1 VAL 227 HA -0.22 0.05 0.55 -0.75 4.13 3.76 3i2wB1 VAL 227 HB -0.54 0.05 0.06 -0.04 2.12 1.65 3i2wB1 VAL 227 HG13 -1.26 -0.03 -0.09 -0.04 0.97 -0.46 3i2wB1 VAL 227 HG23 -0.25 0.06 0.04 -0.04 0.95 0.75 3i2wB1 PHE 228 H 0.16 0.25 -0.27 -0.55 8.34 7.92 3i2wB1 PHE 228 HA 0.15 0.02 0.33 -0.75 4.62 4.37 3i2wB1 PHE 228 HB2 0.08 0.04 0.07 -0.04 3.15 3.29 3i2wB1 PHE 228 HB3 -0.04 0.20 0.07 -0.04 3.06 3.25 3i2wB1 PHE 228 HD2 -0.03 0.04 -0.03 -0.04 7.28 7.22 3i2wB1 PHE 228 HE2 -0.15 -0.01 -0.00 -0.04 7.38 7.18 3i2wB1 PHE 228 HZ -0.16 0.00 -0.00 -0.04 7.32 7.12 3i2wB1 GLU 229 H 0.06 0.45 -0.36 -0.55 8.60 8.20 3i2wB1 GLU 229 HA -0.15 -0.01 0.40 -0.75 4.29 3.77 3i2wB1 GLU 229 HB2 0.03 0.22 0.19 -0.04 2.09 2.48 3i2wB1 GLU 229 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 3i2wB1 GLU 229 HG2 0.18 0.08 0.05 -0.04 2.34 2.60 3i2wB1 GLU 229 HG3 0.06 0.01 0.04 -0.04 2.34 2.41 3i2wB1 LYS 230 H -0.07 0.38 -0.22 -0.55 8.42 7.95 3i2wB1 LYS 230 HA -0.05 0.03 0.51 -0.75 4.32 4.06 3i2wB1 LYS 230 HB2 -0.12 0.28 0.23 -0.04 1.87 2.21 3i2wB1 LYS 230 HB3 -0.09 -0.05 0.02 -0.04 1.79 1.63 3i2wB1 LYS 230 HG2 -0.07 -0.05 0.09 -0.04 1.46 1.40 3i2wB1 LYS 230 HG3 -0.06 0.06 0.13 -0.04 1.46 1.55 3i2wB1 LYS 230 HD2 -0.12 0.02 0.09 -0.04 1.69 1.64 3i2wB1 LYS 230 HD3 -0.11 -0.04 0.06 -0.04 1.68 1.54 3i2wB1 LYS 230 HE2 -0.08 -0.03 0.01 -0.04 2.99 2.86 3i2wB1 LYS 230 HE3 -0.06 -0.03 0.02 -0.04 2.99 2.88 3i2wB1 CYS 231 H -0.13 0.33 -0.48 -0.55 8.50 7.68 3i2wB1 CYS 231 HA 0.01 0.04 0.44 -0.75 4.58 4.32 3i2wB1 CYS 231 HB2 -0.19 0.24 0.23 -0.04 2.97 3.21 3i2wB1 CYS 231 HB3 -0.04 -0.04 -0.00 -0.04 2.97 2.85 3i2wB1 GLN 232 H -0.39 0.60 0.17 -0.55 8.47 8.30 3i2wB1 GLN 232 HA -0.18 -0.02 0.50 -0.75 4.36 3.91 3i2wB1 GLN 232 HB2 -0.19 0.10 0.16 -0.04 2.15 2.18 3i2wB1 GLN 232 HB3 -0.15 -0.04 0.06 -0.04 2.02 1.85 3i2wB1 GLN 232 HG2 -1.06 0.13 0.13 -0.04 2.40 1.56 3i2wB1 GLN 232 HG3 -0.47 -0.01 0.00 -0.04 2.39 1.87 3i2wB1 GLN 232 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.91 3i2wB1 GLN 232 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 3i2wB1 THR 233 H -0.06 0.61 -0.40 -0.55 8.28 7.89 3i2wB1 THR 233 HA -0.01 -0.03 0.39 -0.75 4.39 3.99 3i2wB1 THR 233 HB 0.01 0.13 0.16 -0.04 4.32 4.58 3i2wB1 THR 233 HG23 0.02 -0.02 -0.04 -0.04 1.22 1.14 3i2wB1 PHE 234 H 0.14 0.49 -0.02 -0.55 8.34 8.41 3i2wB1 PHE 234 HA -0.01 0.01 0.56 -0.75 4.62 4.42 3i2wB1 PHE 234 HB2 -0.05 0.05 0.21 -0.04 3.15 3.32 3i2wB1 PHE 234 HB3 -0.02 0.07 0.20 -0.04 3.06 3.27 3i2wB1 PHE 234 HD2 -0.02 -0.01 0.02 -0.04 7.28 7.24 3i2wB1 PHE 234 HE2 -0.12 0.00 0.03 -0.04 7.38 7.25 3i2wB1 PHE 234 HZ -0.73 0.04 0.01 -0.04 7.32 6.60 3i2wB1 GLU 235 H 0.07 0.67 -0.06 -0.55 8.60 8.73 3i2wB1 GLU 235 HA -0.12 -0.02 0.41 -0.75 4.29 3.80 3i2wB1 GLU 235 HB2 0.01 0.03 0.08 -0.04 2.09 2.18 3i2wB1 GLU 235 HB3 -0.05 0.09 0.15 -0.04 1.99 2.13 3i2wB1 GLU 235 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.23 3i2wB1 GLU 235 HG3 -0.07 -0.04 -0.10 -0.04 2.34 2.10 3i2wB1 LYS 236 H -0.04 0.72 -0.15 -0.55 8.42 8.40 3i2wB1 LYS 236 HA -0.03 -0.05 0.28 -0.75 4.32 3.77 3i2wB1 LYS 236 HB2 -0.02 0.08 0.15 -0.04 1.87 2.03 3i2wB1 LYS 236 HB3 -0.00 0.11 0.19 -0.04 1.79 2.04 3i2wB1 LYS 236 HG2 0.00 -0.05 -0.10 -0.04 1.46 1.27 3i2wB1 LYS 236 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 3i2wB1 LYS 236 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 3i2wB1 LYS 236 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3i2wB1 LYS 236 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3i2wB1 LYS 236 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3i2wB1 THR 237 H -0.02 0.50 -0.14 -0.55 8.28 8.08 3i2wB1 THR 237 HA 0.07 -0.05 0.48 -0.75 4.39 4.14 3i2wB1 THR 237 HB -0.06 0.33 0.26 -0.04 4.32 4.80 3i2wB1 THR 237 HG23 0.15 -0.03 -0.11 -0.04 1.22 1.19 3i2wB1 ARG 238 H -0.14 0.54 -0.06 -0.55 8.46 8.25 3i2wB1 ARG 238 HA -0.06 0.00 0.54 -0.75 4.34 4.06 3i2wB1 ARG 238 HB2 -0.11 0.04 0.13 -0.04 1.90 1.93 3i2wB1 ARG 238 HB3 -0.19 0.08 0.16 -0.04 1.80 1.81 3i2wB1 ARG 238 HG2 -0.72 -0.08 -0.09 -0.04 1.67 0.75 3i2wB1 ARG 238 HG3 -0.20 -0.01 0.04 -0.04 1.67 1.46 3i2wB1 ARG 238 HD2 -0.38 0.04 0.01 -0.04 3.22 2.85 3i2wB1 ARG 238 HD3 0.08 -0.01 0.02 -0.04 3.22 3.27 3i2wB1 LEU 239 H -0.09 0.65 -0.05 -0.55 8.37 8.33 3i2wB1 LEU 239 HA -0.14 -0.02 0.29 -0.75 4.35 3.72 3i2wB1 LEU 239 HB2 -0.05 0.15 0.10 -0.04 1.64 1.80 3i2wB1 LEU 239 HB3 -0.06 -0.06 0.06 -0.04 1.64 1.54 3i2wB1 LEU 239 HG -0.11 0.11 0.03 -0.04 1.64 1.62 3i2wB1 LEU 239 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.79 3i2wB1 LEU 239 HD23 -0.13 -0.02 -0.02 -0.04 0.89 0.68 3i2wB1 GLN 240 H 0.03 0.39 -0.33 -0.55 8.47 8.02 3i2wB1 GLN 240 HA 0.03 0.03 0.52 -0.75 4.36 4.18 3i2wB1 GLN 240 HB2 0.09 0.09 0.20 -0.04 2.15 2.48 3i2wB1 GLN 240 HB3 0.07 -0.05 0.05 -0.04 2.02 2.04 3i2wB1 GLN 240 HG2 0.03 -0.06 -0.00 -0.04 2.40 2.33 3i2wB1 GLN 240 HG3 0.02 0.35 0.03 -0.04 2.39 2.75 3i2wB1 GLN 240 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 3i2wB1 GLN 240 HE22 0.07 0.03 -0.01 -0.04 7.69 7.74 3i2wB1 PHE 241 H 0.18 0.64 0.06 -0.55 8.34 8.67 3i2wB1 PHE 241 HA -0.07 -0.03 0.44 -0.75 4.62 4.20 3i2wB1 PHE 241 HB2 -0.13 0.06 0.21 -0.04 3.15 3.24 3i2wB1 PHE 241 HB3 -0.42 0.16 0.29 -0.04 3.06 3.05 3i2wB1 PHE 241 HD2 -0.45 0.02 0.01 -0.04 7.28 6.83 3i2wB1 PHE 241 HE2 -0.32 0.00 -0.02 -0.04 7.38 7.00 3i2wB1 PHE 241 HZ -0.16 0.00 -0.19 -0.04 7.32 6.94 3i2wB1 PHE 242 H 0.22 0.76 -0.10 -0.55 8.34 8.66 3i2wB1 PHE 242 HA -0.44 -0.04 0.34 -0.75 4.62 3.72 3i2wB1 PHE 242 HB2 -0.14 0.11 0.10 -0.04 3.15 3.18 3i2wB1 PHE 242 HB3 -0.17 -0.05 -0.00 -0.04 3.06 2.80 3i2wB1 PHE 242 HD2 -0.14 0.01 0.02 -0.04 7.28 7.13 3i2wB1 PHE 242 HE2 -0.15 -0.00 -0.05 -0.04 7.38 7.13 3i2wB1 PHE 242 HZ -0.02 0.01 -0.28 -0.04 7.32 6.98 3i2wB1 LYS 243 H -0.02 0.49 -0.32 -0.55 8.42 8.02 3i2wB1 LYS 243 HA -0.17 -0.03 0.47 -0.75 4.32 3.83 3i2wB1 LYS 243 HB2 -0.04 0.15 0.23 -0.04 1.87 2.17 3i2wB1 LYS 243 HB3 -0.01 0.10 0.17 -0.04 1.79 2.01 3i2wB1 LYS 243 HG2 -0.28 -0.07 0.10 -0.04 1.46 1.17 3i2wB1 LYS 243 HG3 -0.13 -0.03 0.08 -0.04 1.46 1.34 3i2wB1 LYS 243 HD2 0.02 0.01 0.03 -0.04 1.69 1.71 3i2wB1 LYS 243 HD3 0.12 0.00 -0.02 -0.04 1.68 1.74 3i2wB1 LYS 243 HE2 0.22 -0.01 -0.00 -0.04 2.99 3.16 3i2wB1 LYS 243 HE3 -0.10 -0.02 0.02 -0.04 2.99 2.84 3i2wB1 GLU 244 H -0.12 0.55 -0.15 -0.55 8.60 8.33 3i2wB1 GLU 244 HA 0.17 0.01 0.31 -0.75 4.29 4.04 3i2wB1 GLU 244 HB2 -0.18 0.17 0.19 -0.04 2.09 2.24 3i2wB1 GLU 244 HB3 -0.03 -0.06 -0.04 -0.04 1.99 1.81 3i2wB1 GLU 244 HG2 0.04 0.14 -0.03 -0.04 2.34 2.45 3i2wB1 GLU 244 HG3 0.05 -0.04 -0.01 -0.04 2.34 2.31 3i2wB1 ILE 245 H -0.41 0.53 0.02 -0.55 8.25 7.84 3i2wB1 ILE 245 HA -0.23 0.02 0.49 -0.75 4.18 3.71 3i2wB1 ILE 245 HB -0.59 0.11 0.18 -0.04 1.89 1.56 3i2wB1 ILE 245 HG12 -1.17 0.11 0.05 -0.04 1.49 0.44 3i2wB1 ILE 245 HG13 -1.09 -0.03 -0.02 -0.04 1.21 0.03 3i2wB1 ILE 245 HG23 -0.35 -0.01 -0.12 -0.04 0.93 0.41 3i2wB1 ILE 245 HD13 -0.30 -0.01 0.01 -0.04 0.88 0.55 3i2wB1 LEU 246 H -0.25 0.63 -0.04 -0.55 8.37 8.15 3i2wB1 LEU 246 HA -0.14 -0.04 0.52 -0.75 4.35 3.94 3i2wB1 LEU 246 HB2 -0.28 0.19 0.18 -0.04 1.64 1.68 3i2wB1 LEU 246 HB3 -0.22 -0.06 0.04 -0.04 1.64 1.35 3i2wB1 LEU 246 HG -0.17 0.20 0.11 -0.04 1.64 1.73 3i2wB1 LEU 246 HD13 -0.11 -0.02 0.00 -0.04 0.93 0.76 3i2wB1 LEU 246 HD23 -0.12 -0.03 0.03 -0.04 0.89 0.72 3i2wB1 PHE 247 H -0.16 0.49 -0.18 -0.55 8.34 7.95 3i2wB1 PHE 247 HA -0.06 -0.03 0.53 -0.75 4.62 4.31 3i2wB1 PHE 247 HB2 -0.08 0.23 0.20 -0.04 3.15 3.47 3i2wB1 PHE 247 HB3 -0.06 -0.07 -0.00 -0.04 3.06 2.88 3i2wB1 PHE 247 HD2 -0.15 -0.02 0.03 -0.04 7.28 7.10 3i2wB1 PHE 247 HE2 -0.11 -0.03 -0.01 -0.04 7.38 7.19 3i2wB1 PHE 247 HZ -0.07 -0.03 0.00 -0.04 7.32 7.18 3i2wB1 ASN 248 H 0.03 0.51 -0.05 -0.55 8.53 8.47 3i2wB1 ASN 248 HA 0.04 -0.02 0.42 -0.75 4.76 4.45 3i2wB1 ASN 248 HB2 -0.07 0.08 0.27 -0.04 2.88 3.12 3i2wB1 ASN 248 HB3 -0.03 -0.06 0.00 -0.04 2.79 2.66 3i2wB1 ASN 248 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.89 3i2wB1 ASN 248 HD22 -0.06 -0.02 -0.01 -0.04 7.74 7.61 3i2wB1 VAL 249 H -0.03 0.77 -0.08 -0.55 8.24 8.34 3i2wB1 VAL 249 HA -0.03 -0.04 0.39 -0.75 4.13 3.70 3i2wB1 VAL 249 HB -0.03 0.20 0.23 -0.04 2.12 2.48 3i2wB1 VAL 249 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.76 3i2wB1 VAL 249 HG23 -0.09 0.03 -0.02 -0.04 0.95 0.83 3i2wB1 HIS 250 H 0.12 0.62 -0.01 -0.55 8.41 8.59 3i2wB1 HIS 250 HA -0.01 -0.06 0.39 -0.75 4.63 4.20 3i2wB1 HIS 250 HB2 0.01 0.04 0.18 -0.04 3.26 3.45 3i2wB1 HIS 250 HB3 0.10 0.22 0.28 -0.04 3.20 3.75 3i2wB1 HIS 250 HD2 0.01 -0.01 0.01 -0.04 6.97 6.94 3i2wB1 HIS 250 HE1 0.03 -0.02 -0.06 -0.04 7.75 7.65 3i2wB1 SER 251 H 0.20 0.66 -0.01 -0.55 8.46 8.76 3i2wB1 SER 251 HA 0.07 -0.09 0.46 -0.75 4.49 4.16 3i2wB1 SER 251 HB2 0.04 0.21 0.13 -0.04 3.95 4.28 3i2wB1 SER 251 HB3 0.02 -0.07 -0.02 -0.04 3.93 3.83 3i2wB1 CYS 252 H -0.00 0.50 -0.24 -0.55 8.50 8.21 3i2wB1 CYS 252 HA -0.03 -0.01 0.49 -0.75 4.58 4.28 3i2wB1 CYS 252 HB2 -0.03 0.19 0.18 -0.04 2.97 3.27 3i2wB1 CYS 252 HB3 -0.03 -0.10 0.06 -0.04 2.97 2.86 3i2wB1 LEU 253 H -0.08 0.58 -0.08 -0.55 8.37 8.24 3i2wB1 LEU 253 HA -0.08 0.11 0.61 -0.75 4.35 4.23 3i2wB1 LEU 253 HB2 -0.11 0.10 0.09 -0.04 1.64 1.68 3i2wB1 LEU 253 HB3 -0.09 -0.11 0.04 -0.04 1.64 1.43 3i2wB1 LEU 253 HG -0.04 -0.04 -0.01 -0.04 1.64 1.51 3i2wB1 LEU 253 HD13 -0.04 0.06 -0.17 -0.04 0.93 0.74 3i2wB1 LEU 253 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 3i2wB1 ASP 254 H -0.13 0.40 -0.18 -0.55 8.40 7.95 3i2wB1 ASP 254 HA -0.16 -0.07 0.32 -0.75 4.63 3.97 3i2wB1 ASP 254 HB2 -0.37 0.08 0.00 -0.04 2.71 2.38 3i2wB1 ASP 254 HB3 -0.09 0.12 0.11 -0.04 2.70 2.80 3i2wB1 LEU 255 H -0.07 0.12 0.30 -0.55 8.37 8.17 3i2wB1 LEU 255 HA -0.05 0.16 0.34 -0.75 4.35 4.04 3i2wB1 LEU 255 HB2 -0.03 -0.05 0.19 -0.04 1.64 1.71 3i2wB1 LEU 255 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.61 3i2wB1 LEU 255 HG -0.05 0.23 0.12 -0.04 1.64 1.90 3i2wB1 LEU 255 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 3i2wB1 LEU 255 HD23 -0.06 -0.00 0.02 -0.04 0.89 0.80 3i2wB1 THR 256 H -0.03 0.03 -0.01 -0.55 8.28 7.73 3i2wB1 THR 256 HA -0.01 0.09 0.27 -0.75 4.39 3.99 3i2wB1 THR 256 HB -0.00 0.03 0.13 -0.04 4.32 4.44 3i2wB1 THR 256 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.21 3i2wB1 LYS 257 H -0.02 0.19 -1.06 -0.55 8.42 6.97 3i2wB1 LYS 257 HA -0.00 0.17 0.85 -0.75 4.32 4.58 3i2wB1 LYS 257 HB2 -0.01 0.21 -0.07 -0.04 1.87 1.95 3i2wB1 LYS 257 HB3 -0.00 -0.04 0.10 -0.04 1.79 1.80 3i2wB1 LYS 257 HG2 0.00 -0.11 -0.46 -0.04 1.46 0.85 3i2wB1 LYS 257 HG3 0.00 0.01 -0.11 -0.04 1.46 1.33 3i2wB1 LYS 257 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 3i2wB1 LYS 257 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 3i2wB1 LYS 257 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3i2wB1 LYS 257 HE3 0.02 0.01 -0.10 -0.04 2.99 2.87 3i2wB1 VAL 258 H -0.01 0.51 0.02 -0.55 8.24 8.21 3i2wB1 VAL 258 HA -0.01 0.08 0.81 -0.75 4.13 4.25 3i2wB1 VAL 258 HB -0.00 0.04 0.30 -0.04 2.12 2.42 3i2wB1 VAL 258 HG13 -0.00 -0.07 0.07 -0.04 0.97 0.93 3i2wB1 VAL 258 HG23 -0.04 0.03 0.12 -0.04 0.95 1.01 3i2wB1 GLN 259 H 0.00 0.22 0.13 -0.55 8.47 8.28 3i2wB1 GLN 259 HA 0.01 0.17 0.26 -0.75 4.36 4.05 3i2wB1 GLN 259 HB2 0.00 -0.00 0.12 -0.04 2.15 2.23 3i2wB1 GLN 259 HB3 0.01 -0.02 0.07 -0.04 2.02 2.03 3i2wB1 GLN 259 HG2 0.01 -0.02 0.02 -0.04 2.40 2.37 3i2wB1 GLN 259 HG3 0.00 0.07 -0.13 -0.04 2.39 2.29 3i2wB1 GLN 259 HE21 0.00 -0.00 0.03 -0.04 6.97 6.96 3i2wB1 GLN 259 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 3i2wB1 SER 260 H 0.02 0.06 -0.28 -0.55 8.46 7.71 3i2wB1 SER 260 HA 0.02 0.10 0.45 -0.75 4.49 4.31 3i2wB1 SER 260 HB2 0.01 0.01 0.05 -0.04 3.95 3.98 3i2wB1 SER 260 HB3 0.01 0.02 0.06 -0.04 3.93 3.98 3i2wB1 LEU 261 H 0.04 0.18 -0.25 -0.55 8.37 7.80 3i2wB1 LEU 261 HA 0.14 -0.02 0.31 -0.75 4.35 4.03 3i2wB1 LEU 261 HB2 0.05 0.19 0.14 -0.04 1.64 1.98 3i2wB1 LEU 261 HB3 0.07 0.06 0.04 -0.04 1.64 1.77 3i2wB1 LEU 261 HG 0.13 -0.04 -0.02 -0.04 1.64 1.66 3i2wB1 LEU 261 HD13 0.13 -0.02 0.04 -0.04 0.93 1.04 3i2wB1 LEU 261 HD23 0.03 0.01 0.04 -0.04 0.89 0.93 3i2wB1 PRO 262 HA 0.12 0.00 0.42 -0.51 4.44 4.47 3i2wB1 PRO 262 HB2 0.04 0.04 0.05 -0.04 2.28 2.38 3i2wB1 PRO 262 HB3 0.04 -0.00 0.07 -0.04 2.02 2.09 3i2wB1 PRO 262 HG2 0.03 0.08 0.04 -0.04 2.03 2.13 3i2wB1 PRO 262 HG3 0.03 0.01 0.05 -0.04 2.03 2.08 3i2wB1 PRO 262 HD2 0.04 0.30 -0.36 -0.04 3.68 3.62 3i2wB1 PRO 262 HD3 0.04 0.19 0.00 -0.04 3.65 3.84 3i2wB1 GLN 263 H 0.06 0.26 -0.30 -0.55 8.47 7.94 3i2wB1 GLN 263 HA 0.04 -0.04 0.29 -0.75 4.36 3.89 3i2wB1 GLN 263 HB2 0.02 0.01 0.13 -0.04 2.15 2.28 3i2wB1 GLN 263 HB3 0.02 0.13 0.22 -0.04 2.02 2.35 3i2wB1 GLN 263 HG2 0.01 -0.05 -0.12 -0.04 2.40 2.20 3i2wB1 GLN 263 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 3i2wB1 GLN 263 HE21 0.00 0.01 -0.02 -0.04 6.97 6.91 3i2wB1 GLN 263 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.58 3i2wB1 ILE 264 H 0.03 0.44 0.02 -0.55 8.25 8.20 3i2wB1 ILE 264 HA -0.07 -0.03 0.50 -0.75 4.18 3.83 3i2wB1 ILE 264 HB -0.00 0.24 0.13 -0.04 1.89 2.21 3i2wB1 ILE 264 HG12 -0.08 -0.03 -0.02 -0.04 1.49 1.32 3i2wB1 ILE 264 HG13 -0.05 -0.04 0.06 -0.04 1.21 1.14 3i2wB1 ILE 264 HG23 -0.60 -0.01 -0.16 -0.04 0.93 0.12 3i2wB1 ILE 264 HD13 0.03 0.05 -0.22 -0.04 0.88 0.70 3i2wB1 TYR 265 H 0.20 0.46 -0.15 -0.55 8.29 8.25 3i2wB1 TYR 265 HA 0.22 0.01 0.64 -0.75 4.56 4.68 3i2wB1 TYR 265 HB2 0.05 0.10 0.13 -0.04 3.06 3.31 3i2wB1 TYR 265 HB3 0.06 -0.03 0.04 -0.04 2.98 3.00 3i2wB1 TYR 265 HD2 0.13 0.15 0.02 -0.04 7.15 7.41 3i2wB1 TYR 265 HE2 0.12 -0.01 -0.03 -0.04 6.85 6.90 3i2wB1 GLU 266 H 0.13 0.66 0.14 -0.55 8.60 8.98 3i2wB1 GLU 266 HA 0.07 -0.01 0.41 -0.75 4.29 4.01 3i2wB1 GLU 266 HB2 0.06 0.00 0.10 -0.04 2.09 2.21 3i2wB1 GLU 266 HB3 0.05 0.13 0.21 -0.04 1.99 2.33 3i2wB1 GLU 266 HG2 0.01 -0.01 -0.19 -0.04 2.34 2.11 3i2wB1 GLU 266 HG3 0.03 -0.03 0.03 -0.04 2.34 2.33 3i2wB1 GLU 267 H 0.06 0.63 -0.22 -0.55 8.60 8.53 3i2wB1 GLU 267 HA 0.09 0.00 0.30 -0.75 4.29 3.93 3i2wB1 GLU 267 HB2 0.03 -0.04 0.06 -0.04 2.09 2.09 3i2wB1 GLU 267 HB3 0.03 0.21 0.15 -0.04 1.99 2.34 3i2wB1 GLU 267 HG2 0.07 0.08 -0.43 -0.04 2.34 2.02 3i2wB1 GLU 267 HG3 0.08 -0.08 -0.08 -0.04 2.34 2.22 3i2wB1 PHE 268 H 0.15 0.58 0.01 -0.55 8.34 8.53 3i2wB1 PHE 268 HA -0.01 -0.03 0.57 -0.75 4.62 4.39 3i2wB1 PHE 268 HB2 -0.16 0.09 0.23 -0.04 3.15 3.28 3i2wB1 PHE 268 HB3 -0.07 0.08 0.26 -0.04 3.06 3.29 3i2wB1 PHE 268 HD2 -0.02 -0.04 0.10 -0.04 7.28 7.28 3i2wB1 PHE 268 HE2 0.04 0.01 -0.05 -0.04 7.38 7.33 3i2wB1 PHE 268 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 3i2wB1 SER 269 H 0.05 0.58 -0.27 -0.55 8.46 8.28 3i2wB1 SER 269 HA -0.19 0.04 0.79 -0.75 4.49 4.38 3i2wB1 SER 269 HB2 -0.08 -0.06 0.11 -0.04 3.95 3.87 3i2wB1 SER 269 HB3 -0.18 -0.03 0.04 -0.04 3.93 3.73 3i2wB1 HIS 270 H 0.15 0.36 -0.14 -0.55 8.41 8.23 3i2wB1 HIS 270 HA 0.00 0.01 0.56 -0.75 4.63 4.46 3i2wB1 HIS 270 HB2 0.02 0.04 0.15 -0.04 3.26 3.43 3i2wB1 HIS 270 HB3 0.03 0.10 0.21 -0.04 3.20 3.50 3i2wB1 HIS 270 HD2 0.02 -0.00 -0.07 -0.04 6.97 6.87 3i2wB1 HIS 270 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 3i2wB1 THR 271 H 0.12 0.51 -0.10 -0.55 8.28 8.26 3i2wB1 THR 271 HA -0.06 -0.01 0.37 -0.75 4.39 3.94 3i2wB1 THR 271 HB 0.17 0.16 0.22 -0.04 4.32 4.83 3i2wB1 THR 271 HG23 0.07 -0.04 -0.14 -0.04 1.22 1.07 3i2wB1 ILE 272 H 0.01 0.43 0.02 -0.55 8.25 8.15 3i2wB1 ILE 272 HA -0.01 -0.03 0.39 -0.75 4.18 3.78 3i2wB1 ILE 272 HB -0.13 0.04 0.14 -0.04 1.89 1.89 3i2wB1 ILE 272 HG12 -0.02 -0.02 0.07 -0.04 1.49 1.48 3i2wB1 ILE 272 HG13 -0.04 0.12 0.17 -0.04 1.21 1.42 3i2wB1 ILE 272 HG23 -0.08 -0.02 -0.06 -0.04 0.93 0.73 3i2wB1 ILE 272 HD13 -0.36 -0.02 0.00 -0.04 0.88 0.47 3i2wB1 ASN 273 H -0.08 0.46 -0.50 -0.55 8.53 7.87 3i2wB1 ASN 273 HA -0.06 -0.01 0.37 -0.75 4.76 4.31 3i2wB1 ASN 273 HB2 -0.06 0.32 0.25 -0.04 2.88 3.35 3i2wB1 ASN 273 HB3 -0.10 -0.01 0.06 -0.04 2.79 2.69 3i2wB1 ASN 273 HD21 -0.01 -0.07 0.02 -0.04 7.03 6.93 3i2wB1 ASN 273 HD22 -0.00 0.07 0.03 -0.04 7.74 7.79 3i2wB1 ASN 274 H -0.15 0.47 -0.12 -0.55 8.53 8.19 3i2wB1 ASN 274 HA -0.09 -0.02 0.47 -0.75 4.76 4.37 3i2wB1 ASN 274 HB2 -0.10 0.25 0.09 -0.04 2.88 3.08 3i2wB1 ASN 274 HB3 -0.07 -0.17 0.08 -0.04 2.79 2.59 3i2wB1 ASN 274 HD21 -0.43 -0.08 -0.12 -0.04 7.03 6.37 3i2wB1 ASN 274 HD22 -0.15 -0.04 -0.03 -0.04 7.74 7.48 3i2wB1 ALA 275 H -0.05 0.60 -0.49 -0.55 8.40 7.92 3i2wB1 ALA 275 HA -0.03 -0.10 0.40 -0.75 4.34 3.85 3i2wB1 ALA 275 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 3i2wB1 ASP 276 H -0.03 0.06 0.19 -0.55 8.40 8.07 3i2wB1 ASP 276 HA -0.01 0.20 0.93 -0.75 4.63 5.00 3i2wB1 ASP 276 HB2 -0.01 0.25 -0.03 -0.04 2.71 2.88 3i2wB1 ASP 276 HB3 0.00 -0.07 0.24 -0.04 2.70 2.84 3i2wB1 GLN 277 H 0.00 0.31 0.11 -0.55 8.47 8.34 3i2wB1 GLN 277 HA 0.00 0.06 0.36 -0.75 4.36 4.03 3i2wB1 GLN 277 HB2 0.01 0.04 0.09 -0.04 2.15 2.26 3i2wB1 GLN 277 HB3 -0.00 0.07 0.09 -0.04 2.02 2.14 3i2wB1 GLN 277 HG2 0.01 0.08 0.06 -0.04 2.40 2.50 3i2wB1 GLN 277 HG3 0.01 -0.01 0.16 -0.04 2.39 2.50 3i2wB1 GLN 277 HE21 0.03 0.03 0.01 -0.04 6.97 6.99 3i2wB1 GLN 277 HE22 0.01 0.06 0.05 -0.04 7.69 7.77 3i2wB1 GLN 278 H 0.03 0.12 -0.11 -0.55 8.47 7.97 3i2wB1 GLN 278 HA 0.07 0.10 0.42 -0.75 4.36 4.20 3i2wB1 GLN 278 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 3i2wB1 GLN 278 HB3 0.04 -0.04 0.13 -0.04 2.02 2.11 3i2wB1 GLN 278 HG2 0.06 0.03 -0.21 -0.04 2.40 2.24 3i2wB1 GLN 278 HG3 0.06 0.00 0.01 -0.04 2.39 2.43 3i2wB1 GLN 278 HE21 0.03 0.03 -0.00 -0.04 6.97 6.99 3i2wB1 GLN 278 HE22 0.04 0.01 -0.03 -0.04 7.69 7.66 3i2wB1 LYS 279 H 0.05 0.09 -0.07 -0.55 8.42 7.94 3i2wB1 LYS 279 HA 0.11 0.07 0.51 -0.75 4.32 4.25 3i2wB1 LYS 279 HB2 0.04 -0.02 0.19 -0.04 1.87 2.03 3i2wB1 LYS 279 HB3 0.05 -0.01 0.05 -0.04 1.79 1.84 3i2wB1 LYS 279 HG2 0.08 0.01 0.10 -0.04 1.46 1.61 3i2wB1 LYS 279 HG3 0.04 0.02 0.08 -0.04 1.46 1.57 3i2wB1 LYS 279 HD2 0.02 -0.00 0.06 -0.04 1.69 1.73 3i2wB1 LYS 279 HD3 0.05 -0.01 0.03 -0.04 1.68 1.70 3i2wB1 LYS 279 HE2 0.02 0.02 0.04 -0.04 2.99 3.03 3i2wB1 LYS 279 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 3i2wB1 ASP 280 H 0.07 0.59 -0.20 -0.55 8.40 8.32 3i2wB1 ASP 280 HA 0.21 -0.01 0.33 -0.75 4.63 4.42 3i2wB1 ASP 280 HB2 -0.00 0.07 0.17 -0.04 2.71 2.91 3i2wB1 ASP 280 HB3 -0.08 0.04 0.02 -0.04 2.70 2.64 3i2wB1 LEU 281 H 0.16 0.88 0.15 -0.55 8.37 9.01 3i2wB1 LEU 281 HA 0.35 0.04 0.49 -0.75 4.35 4.49 3i2wB1 LEU 281 HB2 0.13 0.05 0.17 -0.04 1.64 1.95 3i2wB1 LEU 281 HB3 0.15 -0.04 0.02 -0.04 1.64 1.74 3i2wB1 LEU 281 HG 0.09 0.02 0.10 -0.04 1.64 1.82 3i2wB1 LEU 281 HD13 0.06 -0.02 -0.02 -0.04 0.93 0.91 3i2wB1 LEU 281 HD23 0.07 -0.00 0.03 -0.04 0.89 0.95 3i2wB1 LYS 282 H 0.20 0.78 -0.05 -0.55 8.42 8.79 3i2wB1 LYS 282 HA 0.15 0.00 0.42 -0.75 4.32 4.14 3i2wB1 LYS 282 HB2 0.15 0.13 0.20 -0.04 1.87 2.31 3i2wB1 LYS 282 HB3 0.12 -0.01 0.04 -0.04 1.79 1.90 3i2wB1 LYS 282 HG2 0.08 -0.02 0.05 -0.04 1.46 1.53 3i2wB1 LYS 282 HG3 0.10 -0.02 0.05 -0.04 1.46 1.55 3i2wB1 LYS 282 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.64 3i2wB1 LYS 282 HD3 0.08 -0.02 -0.07 -0.04 1.68 1.63 3i2wB1 LYS 282 HE2 0.07 0.03 -0.01 -0.04 2.99 3.04 3i2wB1 LYS 282 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 3i2wB1 TRP 283 H 0.42 0.52 -0.15 -0.55 7.97 8.21 3i2wB1 TRP 283 HA 0.07 0.02 0.33 -0.75 4.62 4.29 3i2wB1 TRP 283 HB2 0.12 -0.01 0.15 -0.04 3.23 3.45 3i2wB1 TRP 283 HB3 0.24 0.19 0.15 -0.04 3.23 3.77 3i2wB1 TRP 283 HD1 0.05 -0.01 0.04 -0.04 7.22 7.25 3i2wB1 TRP 283 HE1 0.01 0.01 0.01 -0.04 10.20 10.20 3i2wB1 TRP 283 HE3 0.35 0.09 -0.26 -0.04 7.59 7.73 3i2wB1 TRP 283 HZ2 -0.00 0.02 0.01 -0.04 7.44 7.43 3i2wB1 TRP 283 HZ3 0.11 0.03 -0.04 -0.04 7.13 7.19 3i2wB1 TRP 283 HH2 0.06 0.06 -0.01 -0.04 7.19 7.26 3i2wB1 TRP 284 H 0.56 0.31 -0.56 -0.55 7.97 7.73 3i2wB1 TRP 284 HA 0.05 0.07 0.34 -0.75 4.62 4.33 3i2wB1 TRP 284 HB2 0.32 0.02 0.10 -0.04 3.23 3.63 3i2wB1 TRP 284 HB3 0.18 0.10 0.20 -0.04 3.23 3.68 3i2wB1 TRP 284 HD1 0.05 -0.04 -0.25 -0.04 7.22 6.94 3i2wB1 TRP 284 HE1 0.00 0.03 -0.10 -0.04 10.20 10.09 3i2wB1 TRP 284 HE3 -0.45 -0.03 -0.01 -0.04 7.59 7.07 3i2wB1 TRP 284 HZ2 -0.18 0.01 -0.01 -0.04 7.44 7.22 3i2wB1 TRP 284 HZ3 -0.41 0.05 -0.01 -0.04 7.13 6.73 3i2wB1 TRP 284 HH2 -0.38 0.02 0.00 -0.04 7.19 6.79 3i2wB1 SER 285 H 0.24 0.49 0.02 -0.55 8.46 8.66 3i2wB1 SER 285 HA 0.02 -0.06 0.48 -0.75 4.49 4.17 3i2wB1 SER 285 HB2 0.13 0.00 0.15 -0.04 3.95 4.19 3i2wB1 SER 285 HB3 0.06 0.25 0.16 -0.04 3.93 4.36 3i2wB1 ASN 286 H -0.16 0.38 -0.37 -0.55 8.53 7.83 3i2wB1 ASN 286 HA -0.19 0.10 0.35 -0.75 4.76 4.27 3i2wB1 ASN 286 HB2 -0.41 0.07 0.15 -0.04 2.88 2.65 3i2wB1 ASN 286 HB3 -0.26 -0.00 0.05 -0.04 2.79 2.55 3i2wB1 ASN 286 HD21 0.02 -0.10 -0.08 -0.04 7.03 6.83 3i2wB1 ASN 286 HD22 -0.03 -0.04 -0.03 -0.04 7.74 7.61 3i2wB1 ASN 287 H -0.75 0.25 -0.27 -0.55 8.53 7.21 3i2wB1 ASN 287 HA -0.64 0.19 0.73 -0.75 4.76 4.29 3i2wB1 ASN 287 HB2 -1.60 0.03 0.07 -0.04 2.88 1.34 3i2wB1 ASN 287 HB3 -1.31 -0.04 0.05 -0.04 2.79 1.45 3i2wB1 ASN 287 HD21 -0.39 -0.06 -0.01 -0.04 7.03 6.52 3i2wB1 ASN 287 HD22 -0.52 0.02 0.04 -0.04 7.74 7.24 3i2wB1 HIS 288 H -0.65 0.32 0.01 -0.55 8.41 7.54 3i2wB1 HIS 288 HA -0.46 0.26 1.10 -0.75 4.63 4.77 3i2wB1 HIS 288 HB2 -1.97 0.02 0.02 -0.04 3.26 1.29 3i2wB1 HIS 288 HB3 -0.68 -0.08 0.17 -0.04 3.20 2.56 3i2wB1 HIS 288 HD2 -1.74 -0.05 -0.03 -0.04 6.97 5.10 3i2wB1 HIS 288 HE1 -0.25 -0.04 0.00 -0.04 7.75 7.42 3i2wB1 GLY 289 H -0.26 0.41 0.04 -0.55 8.43 8.08 3i2wB1 GLY 289 HA2 -0.01 0.18 0.85 -0.51 4.01 4.52 3i2wB1 GLY 289 HA3 0.03 -0.16 0.32 -0.51 4.01 3.69 3i2wB1 ILE 290 H 0.04 0.03 0.17 -0.55 8.25 7.94 3i2wB1 ILE 290 HA 0.01 0.14 0.10 -0.75 4.18 3.68 3i2wB1 ILE 290 HB 0.04 0.02 0.09 -0.04 1.89 2.01 3i2wB1 ILE 290 HG12 0.05 -0.08 0.13 -0.04 1.49 1.56 3i2wB1 ILE 290 HG13 0.03 0.05 -0.09 -0.04 1.21 1.16 3i2wB1 ILE 290 HG23 0.05 -0.00 0.06 -0.04 0.93 1.00 3i2wB1 ILE 290 HD13 0.05 -0.01 0.00 -0.04 0.88 0.89 3i2wB1 ASN 291 H -0.03 0.06 -0.30 -0.55 8.53 7.71 3i2wB1 ASN 291 HA -0.02 0.17 0.67 -0.75 4.76 4.83 3i2wB1 ASN 291 HB2 -0.01 -0.12 -0.05 -0.04 2.88 2.66 3i2wB1 ASN 291 HB3 -0.06 0.01 -0.11 -0.04 2.79 2.60 3i2wB1 ASN 291 HD21 -0.02 -0.04 0.02 -0.04 7.03 6.95 3i2wB1 ASN 291 HD22 -0.04 -0.02 0.02 -0.04 7.74 7.66 3i2wB1 ALA 293 HA -0.07 -0.04 0.09 -0.75 4.34 3.56 3i2wB1 ALA 293 HB3 -0.09 -0.01 0.05 -0.04 1.41 1.32 3i2wB1 ASN 295 HA -0.19 -0.14 0.28 -0.75 4.76 3.96 3i2wB1 ASN 295 HB2 -0.07 0.04 -0.02 -0.04 2.88 2.79 3i2wB1 ASN 295 HB3 -0.09 -0.05 0.07 -0.04 2.79 2.68 3i2wB1 ASN 295 HD21 -0.16 -0.01 0.09 -0.04 7.03 6.91 3i2wB1 ASN 295 HD22 -0.22 0.03 0.34 -0.04 7.74 7.84 3i2wB1 TRP 296 H 0.05 0.00 0.08 -0.55 7.97 7.55 3i2wB1 TRP 296 HA -0.01 0.13 0.57 -0.75 4.62 4.55 3i2wB1 TRP 296 HB2 -0.01 -0.03 0.05 -0.04 3.23 3.19 3i2wB1 TRP 296 HB3 -0.01 0.03 0.12 -0.04 3.23 3.33 3i2wB1 TRP 296 HD1 -0.01 -0.03 0.06 -0.04 7.22 7.20 3i2wB1 TRP 296 HE1 -0.01 -0.01 -0.00 -0.04 10.20 10.14 3i2wB1 TRP 296 HE3 -0.01 0.02 0.03 -0.04 7.59 7.59 3i2wB1 TRP 296 HZ2 -0.01 0.00 -0.03 -0.04 7.44 7.36 3i2wB1 TRP 296 HZ3 -0.01 -0.03 -0.02 -0.04 7.13 7.04 3i2wB1 TRP 296 HH2 -0.01 -0.01 -0.03 -0.04 7.19 7.10 3i2wB1 PRO 297 HA 0.05 0.07 0.58 -0.51 4.44 4.63 3i2wB1 PRO 297 HB2 0.06 -0.00 -0.02 -0.04 2.28 2.27 3i2wB1 PRO 297 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 3i2wB1 PRO 297 HG2 0.11 0.00 0.12 -0.04 2.03 2.23 3i2wB1 PRO 297 HG3 0.10 0.03 0.09 -0.04 2.03 2.20 3i2wB1 PRO 297 HD2 0.35 0.05 0.23 -0.04 3.68 4.27 3i2wB1 PRO 297 HD3 0.15 0.17 0.15 -0.04 3.65 4.07 3i2wB1 SER 298 H 0.04 0.14 0.10 -0.55 8.46 8.19 3i2wB1 SER 298 HA 0.04 0.14 -0.01 -0.75 4.49 3.91 3i2wB1 SER 298 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 3i2wB1 SER 298 HB3 0.03 -0.03 0.08 -0.04 3.93 3.96