============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TRP 4 1.040 16.317 18.625 2.261 -99.200 -91.000 TRP6 4 1.020 16.998 17.568 4.264 -99.200 -91.000 PHE 5 1.000 10.237 10.297 0.377 -99.200 -91.000 TRP 12 1.040 -3.586 10.406 14.263 -99.200 -91.000 TRP6 12 1.020 -4.920 8.474 13.961 -99.200 -91.000 TYR 25 0.840 10.588 4.098 -11.389 -99.200 -91.000 PHE 31 1.000 -1.951 -3.262 -10.321 -99.200 -91.000 HIS 33 0.900 4.877 8.772 -7.155 -99.200 -91.000 PHE 37 1.000 15.208 8.935 -1.644 -99.200 -91.000 TRP 45 1.040 18.797 7.098 6.759 -99.200 -91.000 TRP6 45 1.020 17.797 5.704 8.392 -99.200 -91.000 TYR 59 0.840 21.449 1.998 9.503 -99.200 -91.000 PHE 62 1.000 19.355 -5.054 9.903 -99.200 -91.000 TYR 64 0.840 7.957 -5.576 6.776 -99.200 -91.000 HIS 65 0.900 13.026 -7.320 3.615 -99.200 -91.000 HIS 70 0.900 14.697 -16.091 9.564 -99.200 -91.000 HIS 76 0.900 4.393 -25.446 10.024 -99.200 -91.000 HIS 99 0.900 13.612 -20.826 8.493 -99.200 -91.000 HIS 104 0.900 7.827 -24.268 -5.291 -99.200 -91.000 HIS 120 0.900 17.970 1.462 -9.243 -99.200 -91.000 PHE 121 1.000 16.485 -0.871 -2.732 -99.200 -91.000 PHE 143 1.000 -1.249 -18.811 -6.183 -99.200 -91.000 TYR 152 0.840 0.804 -22.342 -0.530 -99.200 -91.000 PHE 166 1.000 -14.111 -9.025 -3.021 -99.200 -91.000 PHE 170 1.000 -5.933 -12.494 1.068 -99.200 -91.000 TYR 171 0.840 -6.967 -11.564 6.046 -99.200 -91.000 TRP 192 1.040 4.298 4.301 19.548 -99.200 -91.000 TRP6 192 1.020 3.853 5.234 21.665 -99.200 -91.000 PHE 203 1.000 -11.775 -9.956 8.717 -99.200 -91.000 PHE 209 1.000 -5.766 -17.747 10.403 -99.200 -91.000 TYR 214 0.840 1.463 -5.509 16.779 -99.200 -91.000 HIS 217 0.900 13.046 -1.993 19.240 -99.200 -91.000 TYR 221 0.840 5.305 2.106 9.861 -99.200 -91.000 PHE 250 1.000 18.602 -19.776 9.056 -99.200 -91.000 TYR 256 0.840 15.100 -6.761 14.897 -99.200 -91.000 TYR 257 0.840 13.755 -14.639 14.822 -99.200 -91.000 HIS 261 0.900 9.639 -16.180 18.095 -99.200 -91.000 PHE 265 1.000 5.057 -13.053 19.280 -99.200 -91.000 PHE 270 1.000 0.678 2.313 23.942 -99.200 -91.000 HIS 273 0.900 -5.887 -2.739 23.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bwbB1 SER 16 HA 0.01 -0.02 0.22 -0.75 4.49 3.94 3bwbB1 SER 16 HB2 0.00 0.01 0.06 -0.04 3.95 3.97 3bwbB1 SER 16 HB3 0.01 -0.07 0.10 -0.04 3.93 3.93 3bwbB1 GLY 17 H 0.07 0.18 0.03 -0.55 8.43 8.17 3bwbB1 GLY 17 HA2 0.05 0.09 0.41 -0.51 4.01 4.05 3bwbB1 GLY 17 HA3 0.09 0.00 0.37 -0.51 4.01 3.97 3bwbB1 GLY 18 H 0.03 0.53 -0.08 -0.55 8.43 8.35 3bwbB1 GLY 18 HA2 -0.09 0.05 0.30 -0.51 4.01 3.76 3bwbB1 GLY 18 HA3 -0.08 0.10 0.56 -0.51 4.01 4.08 3bwbB1 TRP 19 H 0.15 0.23 -0.34 -0.55 7.97 7.46 3bwbB1 TRP 19 HA -0.03 0.15 0.73 -0.75 4.62 4.72 3bwbB1 TRP 19 HB2 -0.04 -0.05 -0.15 -0.04 3.23 2.95 3bwbB1 TRP 19 HB3 -0.03 0.06 -0.22 -0.04 3.23 3.00 3bwbB1 TRP 19 HD1 -0.02 0.13 -0.38 -0.04 7.22 6.92 3bwbB1 TRP 19 HE1 0.00 -0.02 -0.06 -0.04 10.20 10.08 3bwbB1 TRP 19 HE3 0.02 0.03 -0.44 -0.04 7.59 7.15 3bwbB1 TRP 19 HZ2 0.02 -0.02 -0.02 -0.04 7.44 7.37 3bwbB1 TRP 19 HZ3 0.04 0.12 -0.15 -0.04 7.13 7.10 3bwbB1 TRP 19 HH2 0.04 -0.01 -0.02 -0.04 7.19 7.15 3bwbB1 PHE 20 H 0.09 0.63 0.21 -0.55 8.34 8.72 3bwbB1 PHE 20 HA -0.09 0.13 0.74 -0.75 4.62 4.65 3bwbB1 PHE 20 HB2 -0.62 -0.00 -0.02 -0.04 3.15 2.47 3bwbB1 PHE 20 HB3 -0.20 0.00 0.07 -0.04 3.06 2.89 3bwbB1 PHE 20 HD2 0.01 -0.01 -0.16 -0.04 7.28 7.08 3bwbB1 PHE 20 HE2 0.06 -0.05 -0.17 -0.04 7.38 7.18 3bwbB1 PHE 20 HZ 0.06 -0.14 -0.42 -0.04 7.32 6.78 3bwbB1 ARG 21 H -0.67 0.22 0.09 -0.55 8.46 7.54 3bwbB1 ARG 21 HA -0.26 0.17 0.91 -0.75 4.34 4.41 3bwbB1 ARG 21 HB2 -0.14 0.04 -0.16 -0.04 1.90 1.60 3bwbB1 ARG 21 HB3 -0.23 -0.03 0.06 -0.04 1.80 1.55 3bwbB1 ARG 21 HG2 -0.17 0.06 -0.22 -0.04 1.67 1.30 3bwbB1 ARG 21 HG3 -0.15 0.01 0.01 -0.04 1.67 1.51 3bwbB1 ARG 21 HD2 -0.12 0.02 -0.08 -0.04 3.22 2.99 3bwbB1 ARG 21 HD3 -0.11 -0.04 -0.07 -0.04 3.22 2.96 3bwbB1 GLU 22 H -0.23 0.18 0.15 -0.55 8.60 8.16 3bwbB1 GLU 22 HA -0.25 0.08 0.50 -0.75 4.29 3.86 3bwbB1 GLU 22 HB2 0.08 -0.04 0.10 -0.04 2.09 2.19 3bwbB1 GLU 22 HB3 -0.05 0.01 0.11 -0.04 1.99 2.02 3bwbB1 GLU 22 HG2 -0.04 0.22 0.06 -0.04 2.34 2.54 3bwbB1 GLU 22 HG3 0.08 -0.05 0.24 -0.04 2.34 2.58 3bwbB1 GLU 23 H -0.04 0.53 0.34 -0.55 8.60 8.88 3bwbB1 GLU 23 HA -0.07 -0.01 0.37 -0.75 4.29 3.82 3bwbB1 GLU 23 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 3bwbB1 GLU 23 HB3 -0.02 -0.07 -0.15 -0.04 1.99 1.72 3bwbB1 GLU 23 HG2 -0.05 -0.04 0.07 -0.04 2.34 2.28 3bwbB1 GLU 23 HG3 -0.03 -0.01 0.11 -0.04 2.34 2.37 3bwbB1 ASN 24 H -0.04 0.01 0.18 -0.55 8.53 8.14 3bwbB1 ASN 24 HA 0.00 0.28 0.71 -0.75 4.76 5.00 3bwbB1 ASN 24 HB2 -0.01 -0.13 0.13 -0.04 2.88 2.83 3bwbB1 ASN 24 HB3 0.02 0.01 0.06 -0.04 2.79 2.84 3bwbB1 ASN 24 HD21 -0.03 0.05 -0.01 -0.04 7.03 7.00 3bwbB1 ASN 24 HD22 -0.02 -0.08 0.08 -0.04 7.74 7.68 3bwbB1 ASP 25 H -0.00 -0.02 0.03 -0.55 8.40 7.85 3bwbB1 ASP 25 HA 0.01 -0.03 0.29 -0.75 4.63 4.14 3bwbB1 ASP 25 HB2 0.01 -0.03 -0.12 -0.04 2.71 2.53 3bwbB1 ASP 25 HB3 0.04 0.16 0.12 -0.04 2.70 2.97 3bwbB1 GLN 26 H 0.09 0.08 0.21 -0.55 8.47 8.30 3bwbB1 GLN 26 HA 0.07 -0.00 0.65 -0.75 4.36 4.32 3bwbB1 GLN 26 HB2 0.42 -0.01 0.07 -0.04 2.15 2.59 3bwbB1 GLN 26 HB3 0.16 -0.05 0.12 -0.04 2.02 2.20 3bwbB1 GLN 26 HG2 0.17 -0.06 0.06 -0.04 2.40 2.53 3bwbB1 GLN 26 HG3 0.16 0.10 0.19 -0.04 2.39 2.80 3bwbB1 GLN 26 HE21 0.07 0.12 -0.18 -0.04 6.97 6.95 3bwbB1 GLN 26 HE22 0.37 -0.06 -0.02 -0.04 7.69 7.94 3bwbB1 TRP 27 H -0.08 0.03 0.12 -0.55 7.97 7.49 3bwbB1 TRP 27 HA 0.00 0.01 0.41 -0.75 4.62 4.28 3bwbB1 TRP 27 HB2 0.01 0.10 -0.10 -0.04 3.23 3.20 3bwbB1 TRP 27 HB3 0.00 -0.00 0.12 -0.04 3.23 3.31 3bwbB1 TRP 27 HD1 0.01 0.03 0.01 -0.04 7.22 7.23 3bwbB1 TRP 27 HE1 0.02 -0.02 0.03 -0.04 10.20 10.20 3bwbB1 TRP 27 HE3 0.03 -0.12 -0.14 -0.04 7.59 7.32 3bwbB1 TRP 27 HZ2 0.03 -0.04 0.03 -0.04 7.44 7.42 3bwbB1 TRP 27 HZ3 0.03 -0.10 0.08 -0.04 7.13 7.09 3bwbB1 TRP 27 HH2 0.03 -0.12 0.05 -0.04 7.19 7.12 3bwbB1 PRO 28 HA 0.03 0.10 0.55 -0.51 4.44 4.61 3bwbB1 PRO 28 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.21 3bwbB1 PRO 28 HB3 -0.02 0.05 0.03 -0.04 2.02 2.03 3bwbB1 PRO 28 HG2 -0.05 0.03 0.05 -0.04 2.03 2.03 3bwbB1 PRO 28 HG3 -0.08 0.02 0.06 -0.04 2.03 2.00 3bwbB1 PRO 28 HD2 -0.13 0.09 0.21 -0.04 3.68 3.81 3bwbB1 PRO 28 HD3 -0.15 0.04 0.19 -0.04 3.65 3.69 3bwbB1 GLY 29 H 0.00 0.16 0.12 -0.55 8.43 8.16 3bwbB1 GLY 29 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 3bwbB1 GLY 29 HA3 0.02 0.19 0.81 -0.51 4.01 4.52 3bwbB1 GLN 30 H 0.03 0.20 -0.08 -0.55 8.47 8.08 3bwbB1 GLN 30 HA -0.01 0.15 0.82 -0.75 4.36 4.56 3bwbB1 GLN 30 HB2 -0.01 0.02 0.04 -0.04 2.15 2.15 3bwbB1 GLN 30 HB3 0.03 -0.03 -0.04 -0.04 2.02 1.93 3bwbB1 GLN 30 HG2 0.05 0.09 0.14 -0.04 2.40 2.64 3bwbB1 GLN 30 HG3 -0.01 0.00 -0.15 -0.04 2.39 2.20 3bwbB1 GLN 30 HE21 -0.03 -0.14 -0.03 -0.04 6.97 6.73 3bwbB1 GLN 30 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.58 3bwbB1 ALA 31 H -0.04 0.31 0.10 -0.55 8.40 8.22 3bwbB1 ALA 31 HA -0.05 0.24 0.28 -0.75 4.34 4.05 3bwbB1 ALA 31 HB3 -0.07 0.01 -0.05 -0.04 1.41 1.26 3bwbB1 SER 33 HA 0.13 0.02 0.41 -0.75 4.49 4.29 3bwbB1 SER 33 HB2 0.07 -0.05 -0.03 -0.04 3.95 3.90 3bwbB1 SER 33 HB3 0.27 0.05 -0.07 -0.04 3.93 4.14 3bwbB1 LEU 34 H 0.34 0.45 0.23 -0.55 8.37 8.84 3bwbB1 LEU 34 HA 0.23 0.16 0.90 -0.75 4.35 4.88 3bwbB1 LEU 34 HB2 0.32 -0.07 0.02 -0.04 1.64 1.87 3bwbB1 LEU 34 HB3 0.17 -0.01 -0.03 -0.04 1.64 1.73 3bwbB1 LEU 34 HG 0.06 0.02 -0.24 -0.04 1.64 1.44 3bwbB1 LEU 34 HD13 -0.24 -0.02 -0.08 -0.04 0.93 0.55 3bwbB1 LEU 34 HD23 -0.17 0.08 -0.00 -0.04 0.89 0.76 3bwbB1 ARG 35 H -0.26 0.11 0.16 -0.55 8.46 7.93 3bwbB1 ARG 35 HA -1.06 0.30 0.71 -0.75 4.34 3.53 3bwbB1 ARG 35 HB2 -1.75 0.04 0.13 -0.04 1.90 0.28 3bwbB1 ARG 35 HB3 -0.49 -0.14 0.20 -0.04 1.80 1.33 3bwbB1 ARG 35 HG2 -0.30 -0.15 -0.21 -0.04 1.67 0.96 3bwbB1 ARG 35 HG3 -0.57 0.27 -0.01 -0.04 1.67 1.32 3bwbB1 ARG 35 HD2 -0.35 -0.07 0.03 -0.04 3.22 2.79 3bwbB1 ARG 35 HD3 -0.22 -0.04 -0.01 -0.04 3.22 2.91 3bwbB1 VAL 36 H -0.36 0.44 -0.04 -0.55 8.24 7.73 3bwbB1 VAL 36 HA 0.02 0.12 0.62 -0.75 4.13 4.13 3bwbB1 VAL 36 HB -0.18 -0.04 -0.11 -0.04 2.12 1.76 3bwbB1 VAL 36 HG13 -0.07 0.00 -0.35 -0.04 0.97 0.51 3bwbB1 VAL 36 HG23 -0.62 0.00 -0.23 -0.04 0.95 0.06 3bwbB1 GLU 37 H 0.07 0.65 0.23 -0.55 8.60 9.01 3bwbB1 GLU 37 HA -0.04 0.11 0.70 -0.75 4.29 4.30 3bwbB1 GLU 37 HB2 -0.01 -0.06 -0.13 -0.04 2.09 1.84 3bwbB1 GLU 37 HB3 0.02 0.12 -0.08 -0.04 1.99 2.02 3bwbB1 GLU 37 HG2 -0.00 0.00 -0.04 -0.04 2.34 2.26 3bwbB1 GLU 37 HG3 -0.00 -0.01 -0.30 -0.04 2.34 1.99 3bwbB1 LYS 38 H 0.06 0.34 0.21 -0.55 8.42 8.47 3bwbB1 LYS 38 HA 0.00 0.16 0.71 -0.75 4.32 4.44 3bwbB1 LYS 38 HB2 0.00 0.06 -0.16 -0.04 1.87 1.73 3bwbB1 LYS 38 HB3 0.01 -0.08 0.05 -0.04 1.79 1.72 3bwbB1 LYS 38 HG2 0.00 0.06 -0.25 -0.04 1.46 1.23 3bwbB1 LYS 38 HG3 0.00 0.01 0.07 -0.04 1.46 1.50 3bwbB1 LYS 38 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3bwbB1 LYS 38 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 3bwbB1 LYS 38 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 3bwbB1 LYS 38 HE3 -0.00 -0.06 -0.06 -0.04 2.99 2.83 3bwbB1 VAL 39 H 0.01 0.20 0.10 -0.55 8.24 8.00 3bwbB1 VAL 39 HA 0.10 0.07 0.87 -0.75 4.13 4.41 3bwbB1 VAL 39 HB 0.00 0.01 0.10 -0.04 2.12 2.19 3bwbB1 VAL 39 HG13 0.03 0.03 -0.18 -0.04 0.97 0.80 3bwbB1 VAL 39 HG23 -0.02 0.01 -0.05 -0.04 0.95 0.85 3bwbB1 LEU 40 H 0.01 0.38 0.32 -0.55 8.37 8.54 3bwbB1 LEU 40 HA -0.02 0.15 0.77 -0.75 4.35 4.50 3bwbB1 LEU 40 HB2 -0.41 -0.00 -0.11 -0.04 1.64 1.08 3bwbB1 LEU 40 HB3 -0.61 0.01 0.01 -0.04 1.64 1.00 3bwbB1 LEU 40 HG -0.14 -0.08 -0.11 -0.04 1.64 1.27 3bwbB1 LEU 40 HD13 -0.39 0.00 -0.09 -0.04 0.93 0.41 3bwbB1 LEU 40 HD23 -0.04 0.01 -0.22 -0.04 0.89 0.60 3bwbB1 TYR 41 H 0.08 0.59 0.27 -0.55 8.29 8.68 3bwbB1 TYR 41 HA 0.01 0.09 0.51 -0.75 4.56 4.42 3bwbB1 TYR 41 HB2 0.04 0.15 -0.19 -0.04 3.06 3.03 3bwbB1 TYR 41 HB3 -0.00 -0.14 0.01 -0.04 2.98 2.80 3bwbB1 TYR 41 HD2 0.01 0.01 -0.27 -0.04 7.15 6.87 3bwbB1 TYR 41 HE2 -0.02 0.09 -0.01 -0.04 6.85 6.86 3bwbB1 ASP 42 H -0.46 0.22 0.02 -0.55 8.40 7.63 3bwbB1 ASP 42 HA -0.03 0.20 0.67 -0.75 4.63 4.72 3bwbB1 ASP 42 HB2 0.03 0.07 0.01 -0.04 2.71 2.78 3bwbB1 ASP 42 HB3 -0.04 -0.03 0.11 -0.04 2.70 2.71 3bwbB1 ALA 43 H -0.23 0.69 0.29 -0.55 8.40 8.61 3bwbB1 ALA 43 HA -0.08 0.05 0.48 -0.75 4.34 4.04 3bwbB1 ALA 43 HB3 -0.25 0.05 0.06 -0.04 1.41 1.23 3bwbB1 PRO 44 HA 0.08 -0.03 0.75 -0.51 4.44 4.73 3bwbB1 PRO 44 HB2 0.06 0.09 -0.01 -0.04 2.28 2.37 3bwbB1 PRO 44 HB3 0.11 -0.01 0.05 -0.04 2.02 2.13 3bwbB1 PRO 44 HG2 0.08 0.07 0.06 -0.04 2.03 2.20 3bwbB1 PRO 44 HG3 0.23 0.00 0.06 -0.04 2.03 2.28 3bwbB1 PRO 44 HD2 0.04 0.14 0.23 -0.04 3.68 4.04 3bwbB1 PRO 44 HD3 0.15 0.12 0.16 -0.04 3.65 4.04 3bwbB1 THR 45 H 0.08 0.40 0.28 -0.55 8.28 8.50 3bwbB1 THR 45 HA 0.07 0.27 0.69 -0.75 4.39 4.66 3bwbB1 THR 45 HB 0.09 0.15 0.05 -0.04 4.32 4.56 3bwbB1 THR 45 HG23 0.10 0.00 0.12 -0.04 1.22 1.40 3bwbB1 LYS 46 H 0.01 0.10 0.17 -0.55 8.42 8.14 3bwbB1 LYS 46 HA -0.18 0.17 0.52 -0.75 4.32 4.07 3bwbB1 LYS 46 HB2 -0.10 0.02 0.16 -0.04 1.87 1.91 3bwbB1 LYS 46 HB3 -0.14 -0.09 0.11 -0.04 1.79 1.62 3bwbB1 LYS 46 HG2 -1.35 0.01 -0.08 -0.04 1.46 -0.00 3bwbB1 LYS 46 HG3 -0.37 0.05 0.09 -0.04 1.46 1.18 3bwbB1 LYS 46 HD2 -0.07 0.02 0.04 -0.04 1.69 1.64 3bwbB1 LYS 46 HD3 0.05 -0.03 0.04 -0.04 1.68 1.70 3bwbB1 LYS 46 HE2 0.06 0.03 0.02 -0.04 2.99 3.06 3bwbB1 LYS 46 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 3bwbB1 PHE 47 H 0.11 -0.13 -0.17 -0.55 8.34 7.59 3bwbB1 PHE 47 HA 0.02 0.30 0.89 -0.75 4.62 5.07 3bwbB1 PHE 47 HB2 0.01 -0.08 -0.06 -0.04 3.15 2.97 3bwbB1 PHE 47 HB3 0.01 -0.02 -0.05 -0.04 3.06 2.96 3bwbB1 PHE 47 HD2 0.00 -0.11 -0.11 -0.04 7.28 7.03 3bwbB1 PHE 47 HE2 0.00 0.10 -0.10 -0.04 7.38 7.34 3bwbB1 PHE 47 HZ 0.01 0.04 -0.05 -0.04 7.32 7.27 3bwbB1 GLN 48 H 0.12 0.03 0.06 -0.55 8.47 8.14 3bwbB1 GLN 48 HA 0.12 0.18 0.46 -0.75 4.36 4.36 3bwbB1 GLN 48 HB2 0.11 -0.03 0.05 -0.04 2.15 2.23 3bwbB1 GLN 48 HB3 0.11 0.20 0.06 -0.04 2.02 2.34 3bwbB1 GLN 48 HG2 0.15 -0.18 -0.43 -0.04 2.40 1.90 3bwbB1 GLN 48 HG3 0.09 -0.01 -0.20 -0.04 2.39 2.23 3bwbB1 GLN 48 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 3bwbB1 GLN 48 HE22 0.04 -0.10 -0.06 -0.04 7.69 7.53 3bwbB1 HIS 49 H 0.19 0.17 0.17 -0.55 8.41 8.39 3bwbB1 HIS 49 HA 0.09 0.13 0.73 -0.75 4.63 4.82 3bwbB1 HIS 49 HB2 0.06 0.05 0.09 -0.04 3.26 3.42 3bwbB1 HIS 49 HB3 0.08 -0.19 0.22 -0.04 3.20 3.26 3bwbB1 HIS 49 HD2 0.12 -0.13 -0.21 -0.04 6.97 6.71 3bwbB1 HIS 49 HE1 0.03 0.05 -0.12 -0.04 7.75 7.66 3bwbB1 LEU 50 H -0.02 0.46 0.29 -0.55 8.37 8.56 3bwbB1 LEU 50 HA 0.04 0.18 0.89 -0.75 4.35 4.71 3bwbB1 LEU 50 HB2 0.01 -0.15 -0.04 -0.04 1.64 1.41 3bwbB1 LEU 50 HB3 0.16 0.12 0.08 -0.04 1.64 1.96 3bwbB1 LEU 50 HG -0.20 0.02 -0.27 -0.04 1.64 1.16 3bwbB1 LEU 50 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.78 3bwbB1 LEU 50 HD23 -0.34 -0.03 -0.18 -0.04 0.89 0.30 3bwbB1 THR 51 H 0.06 0.51 0.23 -0.55 8.28 8.54 3bwbB1 THR 51 HA 0.15 0.17 0.91 -0.75 4.39 4.86 3bwbB1 THR 51 HB 0.12 0.03 0.18 -0.04 4.32 4.60 3bwbB1 THR 51 HG23 0.21 -0.01 -0.07 -0.04 1.22 1.30 3bwbB1 ILE 52 H 0.21 0.55 0.30 -0.55 8.25 8.77 3bwbB1 ILE 52 HA 0.00 0.41 1.23 -0.75 4.18 5.07 3bwbB1 ILE 52 HB -0.04 -0.10 0.05 -0.04 1.89 1.76 3bwbB1 ILE 52 HG12 0.07 0.10 -0.31 -0.04 1.49 1.31 3bwbB1 ILE 52 HG13 0.02 -0.09 -0.19 -0.04 1.21 0.91 3bwbB1 ILE 52 HG23 -0.15 0.01 -0.05 -0.04 0.93 0.70 3bwbB1 ILE 52 HD13 0.14 -0.01 -0.15 -0.04 0.88 0.82 3bwbB1 PHE 53 H -0.33 0.72 0.34 -0.55 8.34 8.52 3bwbB1 PHE 53 HA -0.10 -0.09 0.78 -0.75 4.62 4.46 3bwbB1 PHE 53 HB2 -0.05 0.08 0.03 -0.04 3.15 3.16 3bwbB1 PHE 53 HB3 -0.05 0.04 -0.12 -0.04 3.06 2.89 3bwbB1 PHE 53 HD2 -0.11 0.09 -0.46 -0.04 7.28 6.76 3bwbB1 PHE 53 HE2 -0.46 0.01 -0.25 -0.04 7.38 6.64 3bwbB1 PHE 53 HZ -0.27 -0.02 -0.14 -0.04 7.32 6.85 3bwbB1 GLU 54 H 0.08 0.83 0.40 -0.55 8.60 9.36 3bwbB1 GLU 54 HA -0.08 0.06 0.84 -0.75 4.29 4.36 3bwbB1 GLU 54 HB2 -0.03 0.02 0.15 -0.04 2.09 2.18 3bwbB1 GLU 54 HB3 0.02 -0.13 0.18 -0.04 1.99 2.02 3bwbB1 GLU 54 HG2 -0.01 0.00 0.00 -0.04 2.34 2.29 3bwbB1 GLU 54 HG3 -0.00 0.16 -0.04 -0.04 2.34 2.42 3bwbB1 SER 55 H -0.00 0.48 0.12 -0.55 8.46 8.50 3bwbB1 SER 55 HA 0.23 0.18 0.65 -0.75 4.49 4.80 3bwbB1 SER 55 HB2 0.21 -0.08 0.13 -0.04 3.95 4.17 3bwbB1 SER 55 HB3 0.08 0.00 0.02 -0.04 3.93 3.99 3bwbB1 ASP 56 H 0.06 0.21 0.17 -0.55 8.40 8.30 3bwbB1 ASP 56 HA -0.02 0.12 0.39 -0.75 4.63 4.36 3bwbB1 ASP 56 HB2 -0.07 0.09 0.18 -0.04 2.71 2.87 3bwbB1 ASP 56 HB3 0.02 -0.11 0.19 -0.04 2.70 2.77 3bwbB1 PRO 57 HA -0.01 0.11 0.49 -0.51 4.44 4.52 3bwbB1 PRO 57 HB2 -0.01 -0.01 0.02 -0.04 2.28 2.24 3bwbB1 PRO 57 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 3bwbB1 PRO 57 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 3bwbB1 PRO 57 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 3bwbB1 PRO 57 HD2 -0.02 0.03 0.22 -0.04 3.68 3.87 3bwbB1 PRO 57 HD3 -0.01 0.25 0.23 -0.04 3.65 4.09 3bwbB1 LYS 58 H -0.02 0.02 -0.20 -0.55 8.42 7.67 3bwbB1 LYS 58 HA -0.03 0.09 0.50 -0.75 4.32 4.13 3bwbB1 LYS 58 HB2 -0.01 -0.05 0.00 -0.04 1.87 1.77 3bwbB1 LYS 58 HB3 -0.01 0.02 0.03 -0.04 1.79 1.78 3bwbB1 LYS 58 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 3bwbB1 LYS 58 HG3 -0.01 0.00 0.02 -0.04 1.46 1.43 3bwbB1 LYS 58 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 3bwbB1 LYS 58 HD3 -0.01 0.05 -0.02 -0.04 1.68 1.65 3bwbB1 LYS 58 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3bwbB1 LYS 58 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 3bwbB1 GLY 59 H -0.01 0.05 -0.34 -0.55 8.43 7.58 3bwbB1 GLY 59 HA2 -0.12 0.12 0.68 -0.51 4.01 4.18 3bwbB1 GLY 59 HA3 -0.01 -0.09 0.32 -0.51 4.01 3.72 3bwbB1 PRO 60 HA -0.24 0.24 0.53 -0.51 4.44 4.45 3bwbB1 PRO 60 HB2 -1.10 0.01 0.05 -0.04 2.28 1.20 3bwbB1 PRO 60 HB3 -0.48 0.07 0.04 -0.04 2.02 1.61 3bwbB1 PRO 60 HG2 -1.91 -0.01 -0.04 -0.04 2.03 0.03 3bwbB1 PRO 60 HG3 -0.87 0.07 0.05 -0.04 2.03 1.24 3bwbB1 PRO 60 HD2 -1.14 0.02 0.17 -0.04 3.68 2.69 3bwbB1 PRO 60 HD3 -0.46 0.16 0.24 -0.04 3.65 3.55 3bwbB1 TRP 61 H -0.27 0.12 -0.20 -0.55 7.97 7.08 3bwbB1 TRP 61 HA 0.03 -0.03 0.24 -0.75 4.62 4.11 3bwbB1 TRP 61 HB2 -0.03 0.06 -0.03 -0.04 3.23 3.19 3bwbB1 TRP 61 HB3 -0.00 -0.06 -0.04 -0.04 3.23 3.09 3bwbB1 TRP 61 HD1 -0.01 -0.01 0.03 -0.04 7.22 7.19 3bwbB1 TRP 61 HE1 0.01 0.06 0.02 -0.04 10.20 10.25 3bwbB1 TRP 61 HE3 0.15 -0.15 -0.03 -0.04 7.59 7.52 3bwbB1 TRP 61 HZ2 0.04 0.07 -0.05 -0.04 7.44 7.46 3bwbB1 TRP 61 HZ3 0.24 -0.08 -0.08 -0.04 7.13 7.18 3bwbB1 TRP 61 HH2 0.12 0.04 -0.12 -0.04 7.19 7.19 3bwbB1 GLY 62 H 0.10 0.17 -0.30 -0.55 8.43 7.85 3bwbB1 GLY 62 HA2 0.04 0.10 0.23 -0.51 4.01 3.88 3bwbB1 GLY 62 HA3 0.09 0.05 0.44 -0.51 4.01 4.08 3bwbB1 THR 63 H 0.02 0.13 0.27 -0.55 8.28 8.15 3bwbB1 THR 63 HA -0.15 0.10 0.73 -0.75 4.39 4.32 3bwbB1 THR 63 HB -0.34 -0.03 0.16 -0.04 4.32 4.07 3bwbB1 THR 63 HG23 -0.41 0.02 -0.05 -0.04 1.22 0.73 3bwbB1 VAL 64 H -0.45 0.81 0.41 -0.55 8.24 8.47 3bwbB1 VAL 64 HA -0.09 0.23 0.93 -0.75 4.13 4.45 3bwbB1 VAL 64 HB -1.70 0.01 0.08 -0.04 2.12 0.47 3bwbB1 VAL 64 HG13 -0.38 0.01 0.00 -0.04 0.97 0.57 3bwbB1 VAL 64 HG23 -0.22 0.03 -0.17 -0.04 0.95 0.55 3bwbB1 ALA 66 HA -0.04 -0.11 0.27 -0.75 4.34 3.70 3bwbB1 ALA 66 HB3 -0.05 -0.04 -0.18 -0.04 1.41 1.09 3bwbB1 LEU 67 H 0.03 0.53 0.23 -0.55 8.37 8.61 3bwbB1 LEU 67 HA 0.08 0.33 1.04 -0.75 4.35 5.05 3bwbB1 LEU 67 HB2 0.01 0.04 0.17 -0.04 1.64 1.82 3bwbB1 LEU 67 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 3bwbB1 LEU 67 HG -0.02 0.01 -0.10 -0.04 1.64 1.49 3bwbB1 LEU 67 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.85 3bwbB1 LEU 67 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 3bwbB1 ASP 68 H 0.17 0.70 0.29 -0.55 8.40 9.01 3bwbB1 ASP 68 HA 0.15 -0.03 0.38 -0.75 4.63 4.38 3bwbB1 ASP 68 HB2 0.07 0.11 -0.17 -0.04 2.71 2.68 3bwbB1 ASP 68 HB3 0.06 0.05 0.26 -0.04 2.70 3.03 3bwbB1 GLY 69 H 0.25 0.16 -0.29 -0.55 8.43 7.99 3bwbB1 GLY 69 HA2 0.31 0.07 0.16 -0.51 4.01 4.05 3bwbB1 GLY 69 HA3 0.09 0.09 0.42 -0.51 4.01 4.09 3bwbB1 CYS 70 H 0.14 0.16 -0.50 -0.55 8.50 7.76 3bwbB1 CYS 70 HA 0.09 0.00 0.84 -0.75 4.58 4.75 3bwbB1 CYS 70 HB2 0.03 0.00 -0.21 -0.04 2.97 2.75 3bwbB1 CYS 70 HB3 0.03 0.00 0.06 -0.04 2.97 3.02 3bwbB1 ILE 71 H 0.07 0.24 0.07 -0.55 8.25 8.07 3bwbB1 ILE 71 HA -0.08 0.04 0.40 -0.75 4.18 3.78 3bwbB1 ILE 71 HB -0.06 0.12 0.09 -0.04 1.89 2.00 3bwbB1 ILE 71 HG12 -0.19 0.03 -0.04 -0.04 1.49 1.24 3bwbB1 ILE 71 HG13 0.14 -0.08 -0.04 -0.04 1.21 1.19 3bwbB1 ILE 71 HG23 -0.16 0.00 -0.30 -0.04 0.93 0.44 3bwbB1 ILE 71 HD13 -0.01 0.03 -0.06 -0.04 0.88 0.80 3bwbB1 GLN 72 H -0.10 0.12 0.31 -0.55 8.47 8.25 3bwbB1 GLN 72 HA -0.13 0.19 0.84 -0.75 4.36 4.51 3bwbB1 GLN 72 HB2 -0.11 0.01 0.17 -0.04 2.15 2.18 3bwbB1 GLN 72 HB3 -0.13 -0.05 0.00 -0.04 2.02 1.80 3bwbB1 GLN 72 HG2 -0.04 0.13 0.05 -0.04 2.40 2.50 3bwbB1 GLN 72 HG3 -0.05 -0.07 0.05 -0.04 2.39 2.28 3bwbB1 GLN 72 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 3bwbB1 GLN 72 HE22 -0.00 0.07 -0.01 -0.04 7.69 7.71 3bwbB1 VAL 73 H -0.18 0.18 0.20 -0.55 8.24 7.89 3bwbB1 VAL 73 HA -0.20 0.15 0.88 -0.75 4.13 4.21 3bwbB1 VAL 73 HB -0.50 -0.00 0.05 -0.04 2.12 1.62 3bwbB1 VAL 73 HG13 -0.58 0.01 -0.16 -0.04 0.97 0.20 3bwbB1 VAL 73 HG23 -0.18 -0.02 -0.20 -0.04 0.95 0.51 3bwbB1 THR 74 H -0.06 0.20 0.18 -0.55 8.28 8.04 3bwbB1 THR 74 HA 0.10 0.41 0.67 -0.75 4.39 4.82 3bwbB1 THR 74 HB 0.19 0.20 0.09 -0.04 4.32 4.76 3bwbB1 THR 74 HG23 -0.13 0.01 -0.19 -0.04 1.22 0.87 3bwbB1 ASP 75 H 0.25 0.56 0.27 -0.55 8.40 8.94 3bwbB1 ASP 75 HA 0.23 -0.02 0.36 -0.75 4.63 4.45 3bwbB1 ASP 75 HB2 0.18 0.14 0.19 -0.04 2.71 3.18 3bwbB1 ASP 75 HB3 0.17 0.03 0.07 -0.04 2.70 2.93 3bwbB1 TYR 76 H 0.37 0.13 -0.29 -0.55 8.29 7.94 3bwbB1 TYR 76 HA 0.13 0.17 0.44 -0.75 4.56 4.54 3bwbB1 TYR 76 HB2 0.05 0.25 0.02 -0.04 3.06 3.34 3bwbB1 TYR 76 HB3 0.30 -0.15 0.04 -0.04 2.98 3.13 3bwbB1 TYR 76 HD2 -0.09 -0.00 -0.06 -0.04 7.15 6.96 3bwbB1 TYR 76 HE2 -0.14 0.01 -0.03 -0.04 6.85 6.65 3bwbB1 ASP 77 H 0.19 0.07 -0.01 -0.55 8.40 8.11 3bwbB1 ASP 77 HA -0.68 0.29 0.85 -0.75 4.63 4.34 3bwbB1 ASP 77 HB2 -0.13 0.06 0.18 -0.04 2.71 2.77 3bwbB1 ASP 77 HB3 0.23 0.04 0.00 -0.04 2.70 2.93 3bwbB1 GLU 78 H -0.05 0.40 -0.12 -0.55 8.60 8.28 3bwbB1 GLU 78 HA -0.23 -0.02 0.41 -0.75 4.29 3.70 3bwbB1 GLU 78 HB2 -0.05 -0.11 0.11 -0.04 2.09 2.00 3bwbB1 GLU 78 HB3 0.06 0.19 0.08 -0.04 1.99 2.28 3bwbB1 GLU 78 HG2 0.20 -0.10 -0.25 -0.04 2.34 2.14 3bwbB1 GLU 78 HG3 0.17 -0.04 -0.09 -0.04 2.34 2.34 3bwbB1 PHE 79 H -0.18 0.23 -0.39 -0.55 8.34 7.45 3bwbB1 PHE 79 HA 0.08 0.04 0.31 -0.75 4.62 4.30 3bwbB1 PHE 79 HB2 0.08 -0.06 0.06 -0.04 3.15 3.20 3bwbB1 PHE 79 HB3 0.06 0.08 0.05 -0.04 3.06 3.20 3bwbB1 PHE 79 HD2 0.05 -0.04 -0.20 -0.04 7.28 7.04 3bwbB1 PHE 79 HE2 0.01 0.14 0.01 -0.04 7.38 7.49 3bwbB1 PHE 79 HZ -0.09 0.02 0.02 -0.04 7.32 7.24 3bwbB1 VAL 80 H -0.64 0.48 -0.25 -0.55 8.24 7.28 3bwbB1 VAL 80 HA -0.36 0.04 0.35 -0.75 4.13 3.41 3bwbB1 VAL 80 HB -0.36 -0.07 0.15 -0.04 2.12 1.80 3bwbB1 VAL 80 HG13 -0.90 0.07 -0.20 -0.04 0.97 -0.10 3bwbB1 VAL 80 HG23 -0.49 0.04 0.12 -0.04 0.95 0.59 3bwbB1 TYR 81 H -0.19 0.23 -0.05 -0.55 8.29 7.73 3bwbB1 TYR 81 HA -0.22 0.09 0.25 -0.75 4.56 3.92 3bwbB1 TYR 81 HB2 -0.26 0.02 0.07 -0.04 3.06 2.85 3bwbB1 TYR 81 HB3 -0.46 0.06 0.09 -0.04 2.98 2.63 3bwbB1 TYR 81 HD2 -0.18 -0.00 -0.11 -0.04 7.15 6.82 3bwbB1 TYR 81 HE2 -0.07 -0.01 -0.03 -0.04 6.85 6.71 3bwbB1 HIS 82 H -0.17 0.32 -0.27 -0.55 8.41 7.75 3bwbB1 HIS 82 HA -0.14 -0.02 0.31 -0.75 4.63 4.03 3bwbB1 HIS 82 HB2 0.03 0.09 -0.01 -0.04 3.26 3.33 3bwbB1 HIS 82 HB3 -0.03 0.16 -0.25 -0.04 3.20 3.03 3bwbB1 HIS 82 HD2 0.11 -0.01 -0.16 -0.04 6.97 6.85 3bwbB1 HIS 82 HE1 -0.06 -0.00 -0.05 -0.04 7.75 7.59 3bwbB1 GLU 83 H 0.08 0.52 -0.15 -0.55 8.60 8.50 3bwbB1 GLU 83 HA 0.06 0.07 0.55 -0.75 4.29 4.21 3bwbB1 GLU 83 HB2 0.25 0.17 0.22 -0.04 2.09 2.69 3bwbB1 GLU 83 HB3 0.40 -0.08 0.08 -0.04 1.99 2.35 3bwbB1 GLU 83 HG2 0.32 0.03 0.07 -0.04 2.34 2.72 3bwbB1 GLU 83 HG3 0.25 0.07 0.13 -0.04 2.34 2.75 3bwbB1 VAL 84 H -0.07 0.53 -0.16 -0.55 8.24 8.00 3bwbB1 VAL 84 HA 0.04 0.04 0.30 -0.75 4.13 3.76 3bwbB1 VAL 84 HB -0.21 -0.00 0.03 -0.04 2.12 1.90 3bwbB1 VAL 84 HG13 -0.14 0.00 -0.23 -0.04 0.97 0.57 3bwbB1 VAL 84 HG23 -0.03 0.08 -0.05 -0.04 0.95 0.91 3bwbB1 LEU 85 H -0.29 0.45 -0.13 -0.55 8.37 7.86 3bwbB1 LEU 85 HA -0.21 0.05 0.38 -0.75 4.35 3.82 3bwbB1 LEU 85 HB2 -0.30 0.02 0.09 -0.04 1.64 1.41 3bwbB1 LEU 85 HB3 -0.22 -0.04 -0.12 -0.04 1.64 1.22 3bwbB1 LEU 85 HG -0.87 0.16 0.02 -0.04 1.64 0.91 3bwbB1 LEU 85 HD13 -0.31 -0.04 -0.10 -0.04 0.93 0.44 3bwbB1 LEU 85 HD23 -0.29 -0.01 -0.15 -0.04 0.89 0.41 3bwbB1 GLY 86 H -0.21 0.45 -0.20 -0.55 8.43 7.91 3bwbB1 GLY 86 HA2 -0.22 -0.01 0.26 -0.51 4.01 3.52 3bwbB1 GLY 86 HA3 -0.36 0.08 0.26 -0.51 4.01 3.48 3bwbB1 HIS 87 H -0.26 0.58 -0.18 -0.55 8.41 8.00 3bwbB1 HIS 87 HA -0.02 0.10 0.49 -0.75 4.63 4.44 3bwbB1 HIS 87 HB2 -0.88 0.15 0.08 -0.04 3.26 2.57 3bwbB1 HIS 87 HB3 -0.57 -0.06 -0.03 -0.04 3.20 2.49 3bwbB1 HIS 87 HD2 0.03 -0.10 0.09 -0.04 6.97 6.95 3bwbB1 HIS 87 HE1 -0.22 0.10 -0.02 -0.04 7.75 7.57 3bwbB1 THR 88 H -0.17 0.48 -0.01 -0.55 8.28 8.03 3bwbB1 THR 88 HA 0.32 0.04 0.37 -0.75 4.39 4.36 3bwbB1 THR 88 HB -0.04 0.02 0.04 -0.04 4.32 4.30 3bwbB1 THR 88 HG23 -0.09 -0.01 -0.09 -0.04 1.22 1.00 3bwbB1 SER 89 H -0.04 0.28 -0.33 -0.55 8.46 7.82 3bwbB1 SER 89 HA 0.06 0.11 0.44 -0.75 4.49 4.34 3bwbB1 SER 89 HB2 -0.02 -0.04 -0.12 -0.04 3.95 3.72 3bwbB1 SER 89 HB3 -0.04 -0.04 -0.02 -0.04 3.93 3.79 3bwbB1 LEU 90 H -0.07 0.32 -0.12 -0.55 8.37 7.94 3bwbB1 LEU 90 HA -0.06 0.04 0.48 -0.75 4.35 4.06 3bwbB1 LEU 90 HB2 -0.36 0.16 0.22 -0.04 1.64 1.63 3bwbB1 LEU 90 HB3 -0.58 -0.01 0.00 -0.04 1.64 1.01 3bwbB1 LEU 90 HG -0.23 -0.04 0.02 -0.04 1.64 1.35 3bwbB1 LEU 90 HD13 -0.18 0.04 -0.03 -0.04 0.93 0.73 3bwbB1 LEU 90 HD23 -0.50 -0.01 0.04 -0.04 0.89 0.38 3bwbB1 CYS 91 H 0.13 0.63 -0.09 -0.55 8.50 8.63 3bwbB1 CYS 91 HA 0.18 0.11 0.45 -0.75 4.58 4.56 3bwbB1 CYS 91 HB2 0.27 0.15 0.04 -0.04 2.97 3.38 3bwbB1 CYS 91 HB3 0.14 -0.11 0.03 -0.04 2.97 2.99 3bwbB1 SER 92 H 0.14 0.21 -0.77 -0.55 8.46 7.50 3bwbB1 SER 92 HA 0.08 -0.08 0.75 -0.75 4.49 4.49 3bwbB1 SER 92 HB2 0.13 0.10 0.07 -0.04 3.95 4.21 3bwbB1 SER 92 HB3 0.10 -0.11 0.07 -0.04 3.93 3.95 3bwbB1 HIS 93 H 0.16 0.38 -0.26 -0.55 8.41 8.15 3bwbB1 HIS 93 HA 0.03 0.20 0.80 -0.75 4.63 4.90 3bwbB1 HIS 93 HB2 0.02 0.06 0.08 -0.04 3.26 3.38 3bwbB1 HIS 93 HB3 0.02 0.02 0.08 -0.04 3.20 3.27 3bwbB1 HIS 93 HD2 0.04 0.05 0.10 -0.04 6.97 7.11 3bwbB1 HIS 93 HE1 0.03 0.04 -0.15 -0.04 7.75 7.62 3bwbB1 PRO 94 HA -0.02 0.12 0.34 -0.51 4.44 4.36 3bwbB1 PRO 94 HB2 -0.10 -0.01 -0.05 -0.04 2.28 2.08 3bwbB1 PRO 94 HB3 -0.07 0.00 0.06 -0.04 2.02 1.98 3bwbB1 PRO 94 HG2 -0.22 -0.02 0.08 -0.04 2.03 1.83 3bwbB1 PRO 94 HG3 -0.14 0.06 0.06 -0.04 2.03 1.97 3bwbB1 PRO 94 HD2 -1.25 0.05 0.16 -0.04 3.68 2.60 3bwbB1 PRO 94 HD3 -0.39 0.26 0.27 -0.04 3.65 3.74 3bwbB1 LYS 95 H 0.24 0.06 -0.37 -0.55 8.42 7.80 3bwbB1 LYS 95 HA 0.13 0.13 0.38 -0.75 4.32 4.21 3bwbB1 LYS 95 HB2 0.06 0.14 -0.30 -0.04 1.87 1.72 3bwbB1 LYS 95 HB3 0.09 -0.08 0.04 -0.04 1.79 1.80 3bwbB1 LYS 95 HG2 0.08 0.00 -0.09 -0.04 1.46 1.41 3bwbB1 LYS 95 HG3 0.06 0.03 0.02 -0.04 1.46 1.54 3bwbB1 LYS 95 HD2 0.05 -0.04 0.01 -0.04 1.69 1.67 3bwbB1 LYS 95 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.66 3bwbB1 LYS 95 HE2 0.03 0.01 -0.01 -0.04 2.99 2.98 3bwbB1 LYS 95 HE3 0.03 0.02 -0.06 -0.04 2.99 2.93 3bwbB1 PRO 96 HA -0.16 -0.03 0.47 -0.51 4.44 4.22 3bwbB1 PRO 96 HB2 -0.11 0.01 -0.04 -0.04 2.28 2.10 3bwbB1 PRO 96 HB3 -0.24 0.04 0.00 -0.04 2.02 1.77 3bwbB1 PRO 96 HG2 0.01 -0.04 0.04 -0.04 2.03 2.01 3bwbB1 PRO 96 HG3 0.02 0.20 0.09 -0.04 2.03 2.30 3bwbB1 PRO 96 HD2 0.14 0.08 -0.01 -0.04 3.68 3.84 3bwbB1 PRO 96 HD3 0.24 0.28 -0.14 -0.04 3.65 3.99 3bwbB1 GLU 97 H 0.01 0.11 0.29 -0.55 8.60 8.47 3bwbB1 GLU 97 HA 0.04 0.42 0.76 -0.75 4.29 4.76 3bwbB1 GLU 97 HB2 0.03 -0.04 0.18 -0.04 2.09 2.22 3bwbB1 GLU 97 HB3 0.04 -0.04 0.13 -0.04 1.99 2.07 3bwbB1 GLU 97 HG2 0.05 0.13 -0.07 -0.04 2.34 2.41 3bwbB1 GLU 97 HG3 0.06 0.16 0.01 -0.04 2.34 2.53 3bwbB1 ARG 98 H 0.01 0.04 0.22 -0.55 8.46 8.18 3bwbB1 ARG 98 HA 0.10 0.40 1.12 -0.75 4.34 5.20 3bwbB1 ARG 98 HB2 0.02 -0.01 0.25 -0.04 1.90 2.12 3bwbB1 ARG 98 HB3 0.08 0.04 0.05 -0.04 1.80 1.94 3bwbB1 ARG 98 HG2 0.08 0.04 0.02 -0.04 1.67 1.78 3bwbB1 ARG 98 HG3 0.03 -0.10 -0.18 -0.04 1.67 1.37 3bwbB1 ARG 98 HD2 -0.03 -0.05 -0.00 -0.04 3.22 3.09 3bwbB1 ARG 98 HD3 -0.07 0.09 0.06 -0.04 3.22 3.27 3bwbB1 VAL 99 H 0.13 0.53 0.38 -0.55 8.24 8.73 3bwbB1 VAL 99 HA 0.02 0.21 1.10 -0.75 4.13 4.71 3bwbB1 VAL 99 HB -0.06 0.02 0.05 -0.04 2.12 2.10 3bwbB1 VAL 99 HG13 -0.12 -0.01 -0.17 -0.04 0.97 0.63 3bwbB1 VAL 99 HG23 -0.07 -0.01 -0.28 -0.04 0.95 0.55 3bwbB1 LEU 100 H -0.27 0.64 0.43 -0.55 8.37 8.62 3bwbB1 LEU 100 HA -0.32 0.31 1.01 -0.75 4.35 4.59 3bwbB1 LEU 100 HB2 -1.96 0.03 -0.03 -0.04 1.64 -0.36 3bwbB1 LEU 100 HB3 -0.61 -0.04 0.14 -0.04 1.64 1.09 3bwbB1 LEU 100 HG -0.27 -0.07 -0.31 -0.04 1.64 0.95 3bwbB1 LEU 100 HD13 -0.27 0.04 -0.11 -0.04 0.93 0.55 3bwbB1 LEU 100 HD23 -0.11 -0.00 -0.13 -0.04 0.89 0.61 3bwbB1 ILE 101 H -0.20 0.72 0.32 -0.55 8.25 8.54 3bwbB1 ILE 101 HA -0.12 0.25 1.03 -0.75 4.18 4.59 3bwbB1 ILE 101 HB -0.13 0.01 0.12 -0.04 1.89 1.84 3bwbB1 ILE 101 HG12 -0.12 0.01 -0.15 -0.04 1.49 1.19 3bwbB1 ILE 101 HG13 -0.14 0.02 -0.43 -0.04 1.21 0.62 3bwbB1 ILE 101 HG23 -0.09 -0.03 -0.31 -0.04 0.93 0.46 3bwbB1 ILE 101 HD13 -0.12 -0.02 -0.24 -0.04 0.88 0.46 3bwbB1 ILE 102 H -0.06 0.54 0.20 -0.55 8.25 8.38 3bwbB1 ILE 102 HA -0.09 0.22 0.94 -0.75 4.18 4.49 3bwbB1 ILE 102 HB 0.06 -0.04 0.16 -0.04 1.89 2.03 3bwbB1 ILE 102 HG12 0.23 0.01 -0.05 -0.04 1.49 1.64 3bwbB1 ILE 102 HG13 -0.00 0.04 -0.02 -0.04 1.21 1.18 3bwbB1 ILE 102 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 3bwbB1 ILE 102 HD13 -0.04 -0.02 -0.25 -0.04 0.88 0.52 3bwbB1 GLY 103 H -0.08 0.75 0.31 -0.55 8.43 8.86 3bwbB1 GLY 103 HA2 -0.07 -0.12 0.41 -0.51 4.01 3.73 3bwbB1 GLY 103 HA3 -0.04 0.19 0.78 -0.51 4.01 4.44 3bwbB1 GLY 104 H -0.01 0.26 0.19 -0.55 8.43 8.32 3bwbB1 GLY 104 HA2 -0.02 -0.06 0.32 -0.51 4.01 3.75 3bwbB1 GLY 104 HA3 -0.06 0.14 0.28 -0.51 4.01 3.86 3bwbB1 GLY 105 H -0.04 0.04 -0.11 -0.55 8.43 7.77 3bwbB1 GLY 105 HA2 -0.06 0.22 0.23 -0.51 4.01 3.90 3bwbB1 GLY 105 HA3 -0.04 0.00 0.21 -0.51 4.01 3.67 3bwbB1 ASP 106 H -0.05 -0.03 -0.19 -0.55 8.40 7.59 3bwbB1 ASP 106 HA -0.04 0.17 0.37 -0.75 4.63 4.37 3bwbB1 ASP 106 HB2 -0.10 0.08 -0.01 -0.04 2.71 2.63 3bwbB1 ASP 106 HB3 -0.09 0.02 0.02 -0.04 2.70 2.61 3bwbB1 GLY 107 H -0.10 0.16 -0.57 -0.55 8.43 7.38 3bwbB1 GLY 107 HA2 -0.11 0.09 0.17 -0.51 4.01 3.65 3bwbB1 GLY 107 HA3 -0.09 0.19 0.34 -0.51 4.01 3.94 3bwbB1 GLY 108 H -0.30 -0.05 -0.34 -0.55 8.43 7.19 3bwbB1 GLY 108 HA2 -0.44 0.25 0.34 -0.51 4.01 3.64 3bwbB1 GLY 108 HA3 -1.63 -0.00 0.21 -0.51 4.01 2.08 3bwbB1 VAL 109 H -0.25 0.01 -0.07 -0.55 8.24 7.38 3bwbB1 VAL 109 HA -0.13 0.19 0.51 -0.75 4.13 3.95 3bwbB1 VAL 109 HB -0.09 -0.03 -0.01 -0.04 2.12 1.95 3bwbB1 VAL 109 HG13 -0.13 0.03 -0.16 -0.04 0.97 0.67 3bwbB1 VAL 109 HG23 0.01 -0.01 -0.02 -0.04 0.95 0.90 3bwbB1 LEU 110 H -0.15 -0.01 -0.41 -0.55 8.37 7.25 3bwbB1 LEU 110 HA -0.12 0.09 0.29 -0.75 4.35 3.85 3bwbB1 LEU 110 HB2 -0.11 -0.01 -0.05 -0.04 1.64 1.43 3bwbB1 LEU 110 HB3 -0.11 0.05 -0.05 -0.04 1.64 1.49 3bwbB1 LEU 110 HG -0.09 0.03 -0.35 -0.04 1.64 1.18 3bwbB1 LEU 110 HD13 -0.11 0.00 -0.13 -0.04 0.93 0.65 3bwbB1 LEU 110 HD23 -0.08 0.00 -0.27 -0.04 0.89 0.50 3bwbB1 ARG 111 H -0.14 0.49 -0.25 -0.55 8.46 8.01 3bwbB1 ARG 111 HA -0.08 0.03 0.30 -0.75 4.34 3.84 3bwbB1 ARG 111 HB2 -0.08 0.11 0.15 -0.04 1.90 2.03 3bwbB1 ARG 111 HB3 -0.10 0.07 0.11 -0.04 1.80 1.85 3bwbB1 ARG 111 HG2 -0.04 -0.02 -0.11 -0.04 1.67 1.46 3bwbB1 ARG 111 HG3 -0.04 -0.05 0.00 -0.04 1.67 1.54 3bwbB1 ARG 111 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 3bwbB1 ARG 111 HD3 -0.01 0.14 0.08 -0.04 3.22 3.39 3bwbB1 GLU 112 H -0.13 0.24 -0.39 -0.55 8.60 7.77 3bwbB1 GLU 112 HA -0.10 0.08 0.49 -0.75 4.29 4.00 3bwbB1 GLU 112 HB2 -0.23 0.08 0.11 -0.04 2.09 2.00 3bwbB1 GLU 112 HB3 -0.53 -0.05 0.01 -0.04 1.99 1.38 3bwbB1 GLU 112 HG2 -0.04 0.15 -0.04 -0.04 2.34 2.37 3bwbB1 GLU 112 HG3 0.00 -0.11 -0.48 -0.04 2.34 1.72 3bwbB1 VAL 113 H -0.15 0.47 -0.09 -0.55 8.24 7.92 3bwbB1 VAL 113 HA -0.13 0.04 0.43 -0.75 4.13 3.71 3bwbB1 VAL 113 HB -0.12 0.06 0.09 -0.04 2.12 2.11 3bwbB1 VAL 113 HG13 -0.11 -0.00 -0.19 -0.04 0.97 0.63 3bwbB1 VAL 113 HG23 -0.17 0.02 -0.02 -0.04 0.95 0.74 3bwbB1 LEU 114 H -0.09 0.50 -0.27 -0.55 8.37 7.97 3bwbB1 LEU 114 HA -0.03 0.11 0.22 -0.75 4.35 3.90 3bwbB1 LEU 114 HB2 -0.07 0.06 0.00 -0.04 1.64 1.59 3bwbB1 LEU 114 HB3 -0.05 -0.04 -0.01 -0.04 1.64 1.50 3bwbB1 LEU 114 HG -0.08 0.08 -0.08 -0.04 1.64 1.51 3bwbB1 LEU 114 HD13 -0.06 -0.04 -0.09 -0.04 0.93 0.71 3bwbB1 LEU 114 HD23 -0.06 0.00 -0.21 -0.04 0.89 0.59 3bwbB1 ARG 115 H -0.13 0.23 -0.60 -0.55 8.46 7.42 3bwbB1 ARG 115 HA -0.24 0.01 0.49 -0.75 4.34 3.84 3bwbB1 ARG 115 HB2 -0.63 0.20 0.04 -0.04 1.90 1.47 3bwbB1 ARG 115 HB3 -1.84 -0.14 -0.02 -0.04 1.80 -0.25 3bwbB1 ARG 115 HG2 -0.27 -0.05 0.02 -0.04 1.67 1.34 3bwbB1 ARG 115 HG3 -0.20 0.19 0.10 -0.04 1.67 1.72 3bwbB1 ARG 115 HD2 -0.21 0.00 -0.01 -0.04 3.22 2.97 3bwbB1 ARG 115 HD3 -0.36 -0.06 -0.03 -0.04 3.22 2.73 3bwbB1 HIS 116 H 0.11 0.45 -0.28 -0.55 8.41 8.14 3bwbB1 HIS 116 HA 0.21 -0.05 0.45 -0.75 4.63 4.49 3bwbB1 HIS 116 HB2 0.02 0.20 0.16 -0.04 3.26 3.60 3bwbB1 HIS 116 HB3 0.10 -0.13 0.01 -0.04 3.20 3.14 3bwbB1 HIS 116 HD2 -0.04 0.23 0.09 -0.04 6.97 7.21 3bwbB1 HIS 116 HE1 0.29 -0.00 -0.07 -0.04 7.75 7.92 3bwbB1 GLY 117 H 0.17 0.09 0.18 -0.55 8.43 8.32 3bwbB1 GLY 117 HA2 0.07 0.15 0.35 -0.51 4.01 4.07 3bwbB1 GLY 117 HA3 0.09 -0.03 0.30 -0.51 4.01 3.86 3bwbB1 THR 118 H 0.15 0.00 -0.25 -0.55 8.28 7.64 3bwbB1 THR 118 HA 0.07 0.04 0.32 -0.75 4.39 4.07 3bwbB1 THR 118 HB 0.08 -0.04 -0.20 -0.04 4.32 4.12 3bwbB1 THR 118 HG23 0.10 -0.02 -0.04 -0.04 1.22 1.22 3bwbB1 VAL 119 H 0.09 0.16 -0.44 -0.55 8.24 7.50 3bwbB1 VAL 119 HA 0.03 0.08 0.50 -0.75 4.13 3.98 3bwbB1 VAL 119 HB 0.03 0.16 0.05 -0.04 2.12 2.32 3bwbB1 VAL 119 HG13 -0.01 -0.04 -0.35 -0.04 0.97 0.53 3bwbB1 VAL 119 HG23 -0.00 -0.04 -0.07 -0.04 0.95 0.80 3bwbB1 GLU 120 H 0.05 0.43 0.51 -0.55 8.60 9.04 3bwbB1 GLU 120 HA 0.05 0.08 0.61 -0.75 4.29 4.28 3bwbB1 GLU 120 HB2 0.07 -0.01 0.14 -0.04 2.09 2.25 3bwbB1 GLU 120 HB3 0.05 -0.10 0.09 -0.04 1.99 1.99 3bwbB1 GLU 120 HG2 0.04 0.13 0.23 -0.04 2.34 2.70 3bwbB1 GLU 120 HG3 0.03 -0.11 0.07 -0.04 2.34 2.29 3bwbB1 HIS 121 H 0.11 0.45 0.30 -0.55 8.41 8.72 3bwbB1 HIS 121 HA 0.02 0.27 0.71 -0.75 4.63 4.87 3bwbB1 HIS 121 HB2 0.02 0.03 -0.16 -0.04 3.26 3.11 3bwbB1 HIS 121 HB3 0.03 -0.09 0.03 -0.04 3.20 3.12 3bwbB1 HIS 121 HD2 0.09 -0.07 -0.18 -0.04 6.97 6.76 3bwbB1 HIS 121 HE1 0.02 0.02 -0.19 -0.04 7.75 7.55 3bwbB1 CYS 122 H -0.68 0.73 0.31 -0.55 8.50 8.31 3bwbB1 CYS 122 HA -0.06 0.17 0.97 -0.75 4.58 4.90 3bwbB1 CYS 122 HB2 -0.11 0.03 -0.24 -0.04 2.97 2.62 3bwbB1 CYS 122 HB3 -0.17 -0.01 0.01 -0.04 2.97 2.76 3bwbB1 ASP 123 H 0.02 0.64 0.39 -0.55 8.40 8.89 3bwbB1 ASP 123 HA -0.07 0.22 0.97 -0.75 4.63 5.00 3bwbB1 ASP 123 HB2 0.12 -0.02 0.17 -0.04 2.71 2.94 3bwbB1 ASP 123 HB3 -0.04 -0.02 0.01 -0.04 2.70 2.62 3bwbB1 LEU 124 H -0.13 0.68 0.36 -0.55 8.37 8.73 3bwbB1 LEU 124 HA -0.17 0.19 1.04 -0.75 4.35 4.65 3bwbB1 LEU 124 HB2 -0.12 0.00 -0.16 -0.04 1.64 1.31 3bwbB1 LEU 124 HB3 -0.11 -0.05 0.11 -0.04 1.64 1.55 3bwbB1 LEU 124 HG -0.11 0.09 -0.00 -0.04 1.64 1.57 3bwbB1 LEU 124 HD13 -0.09 0.06 -0.05 -0.04 0.93 0.81 3bwbB1 LEU 124 HD23 -0.09 -0.03 -0.39 -0.04 0.89 0.34 3bwbB1 VAL 125 H -0.19 0.68 0.31 -0.55 8.24 8.49 3bwbB1 VAL 125 HA -0.18 0.37 1.08 -0.75 4.13 4.65 3bwbB1 VAL 125 HB -0.27 -0.07 0.13 -0.04 2.12 1.87 3bwbB1 VAL 125 HG13 -0.12 -0.02 -0.39 -0.04 0.97 0.39 3bwbB1 VAL 125 HG23 -0.86 0.01 -0.28 -0.04 0.95 -0.22 3bwbB1 ASP 126 H -0.09 0.61 0.30 -0.55 8.40 8.67 3bwbB1 ASP 126 HA -0.10 -0.00 0.95 -0.75 4.63 4.72 3bwbB1 ASP 126 HB2 -0.07 0.21 -0.21 -0.04 2.71 2.59 3bwbB1 ASP 126 HB3 -0.06 0.13 -0.02 -0.04 2.70 2.71 3bwbB1 ILE 127 H -0.15 0.09 0.21 -0.55 8.25 7.86 3bwbB1 ILE 127 HA -0.12 0.15 0.58 -0.75 4.18 4.03 3bwbB1 ILE 127 HB -0.30 0.01 0.12 -0.04 1.89 1.68 3bwbB1 ILE 127 HG12 -0.70 -0.04 -0.02 -0.04 1.49 0.69 3bwbB1 ILE 127 HG13 -0.19 -0.03 -0.17 -0.04 1.21 0.78 3bwbB1 ILE 127 HG23 -0.64 -0.02 0.03 -0.04 0.93 0.26 3bwbB1 ILE 127 HD13 -0.51 -0.02 0.02 -0.04 0.88 0.32 3bwbB1 ASP 128 H -0.09 0.05 0.00 -0.55 8.40 7.82 3bwbB1 ASP 128 HA 0.18 0.09 0.67 -0.75 4.63 4.82 3bwbB1 ASP 128 HB2 0.02 0.05 0.07 -0.04 2.71 2.82 3bwbB1 ASP 128 HB3 0.01 0.01 0.16 -0.04 2.70 2.84 3bwbB1 GLY 129 H 0.10 0.21 0.21 -0.55 8.43 8.40 3bwbB1 GLY 129 HA2 0.01 0.19 0.46 -0.51 4.01 4.16 3bwbB1 GLY 129 HA3 0.03 0.09 0.30 -0.51 4.01 3.93 3bwbB1 GLU 130 H 0.05 -0.07 -0.04 -0.55 8.60 7.99 3bwbB1 GLU 130 HA -0.01 0.21 0.48 -0.75 4.29 4.21 3bwbB1 GLU 130 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 3bwbB1 GLU 130 HB3 0.02 -0.13 0.05 -0.04 1.99 1.89 3bwbB1 GLU 130 HG2 0.06 0.03 -0.01 -0.04 2.34 2.39 3bwbB1 GLU 130 HG3 -0.13 0.01 -0.16 -0.04 2.34 2.01 3bwbB1 VAL 131 H -0.00 -0.04 -0.32 -0.55 8.24 7.33 3bwbB1 VAL 131 HA -0.08 0.08 0.24 -0.75 4.13 3.62 3bwbB1 VAL 131 HB -0.02 0.14 0.01 -0.04 2.12 2.21 3bwbB1 VAL 131 HG13 -0.04 0.00 -0.03 -0.04 0.97 0.87 3bwbB1 VAL 131 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 3bwbB1 GLU 133 HA -0.02 -0.02 0.31 -0.75 4.29 3.79 3bwbB1 GLU 133 HB2 -0.03 0.01 0.12 -0.04 2.09 2.16 3bwbB1 GLU 133 HB3 -0.02 -0.03 -0.04 -0.04 1.99 1.86 3bwbB1 GLU 133 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.35 3bwbB1 GLU 133 HG3 -0.01 0.16 0.10 -0.04 2.34 2.55 3bwbB1 GLN 134 H -0.06 0.54 -0.83 -0.55 8.47 7.58 3bwbB1 GLN 134 HA -0.04 0.07 0.55 -0.75 4.36 4.18 3bwbB1 GLN 134 HB2 -0.11 0.04 0.02 -0.04 2.15 2.07 3bwbB1 GLN 134 HB3 -0.02 -0.07 -0.01 -0.04 2.02 1.88 3bwbB1 GLN 134 HG2 -0.25 0.29 -0.02 -0.04 2.40 2.38 3bwbB1 GLN 134 HG3 -0.80 -0.10 -0.10 -0.04 2.39 1.36 3bwbB1 GLN 134 HE21 0.13 0.01 -0.05 -0.04 6.97 7.02 3bwbB1 GLN 134 HE22 -0.10 -0.03 -0.06 -0.04 7.69 7.46 3bwbB1 SER 135 H 0.02 0.56 0.34 -0.55 8.46 8.83 3bwbB1 SER 135 HA 0.32 -0.00 0.58 -0.75 4.49 4.63 3bwbB1 SER 135 HB2 0.02 0.09 -0.03 -0.04 3.95 3.99 3bwbB1 SER 135 HB3 0.06 0.09 -0.02 -0.04 3.93 4.01 3bwbB1 LYS 136 H 0.00 0.17 -0.26 -0.55 8.42 7.78 3bwbB1 LYS 136 HA 0.00 0.05 0.25 -0.75 4.32 3.86 3bwbB1 LYS 136 HB2 -0.03 0.16 0.07 -0.04 1.87 2.03 3bwbB1 LYS 136 HB3 -0.03 0.00 -0.07 -0.04 1.79 1.65 3bwbB1 LYS 136 HG2 -0.02 0.03 -0.02 -0.04 1.46 1.41 3bwbB1 LYS 136 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 3bwbB1 LYS 136 HD2 -0.02 0.05 0.04 -0.04 1.69 1.71 3bwbB1 LYS 136 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 3bwbB1 LYS 136 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 3bwbB1 LYS 136 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3bwbB1 GLN 137 H -0.08 0.14 -0.62 -0.55 8.47 7.37 3bwbB1 GLN 137 HA -0.16 0.10 0.51 -0.75 4.36 4.06 3bwbB1 GLN 137 HB2 -0.21 0.14 0.12 -0.04 2.15 2.15 3bwbB1 GLN 137 HB3 -0.75 0.01 0.06 -0.04 2.02 1.29 3bwbB1 GLN 137 HG2 -0.32 -0.03 -0.02 -0.04 2.40 1.99 3bwbB1 GLN 137 HG3 -0.31 -0.01 -0.00 -0.04 2.39 2.02 3bwbB1 GLN 137 HE21 -0.06 -0.02 -0.02 -0.04 6.97 6.83 3bwbB1 GLN 137 HE22 -0.09 -0.02 -0.00 -0.04 7.69 7.54 3bwbB1 HIS 138 H -0.09 0.48 0.02 -0.55 8.41 8.27 3bwbB1 HIS 138 HA -0.18 0.17 0.65 -0.75 4.63 4.51 3bwbB1 HIS 138 HB2 -0.27 0.06 0.04 -0.04 3.26 3.04 3bwbB1 HIS 138 HB3 -0.46 -0.08 0.07 -0.04 3.20 2.68 3bwbB1 HIS 138 HD2 -0.04 0.02 0.01 -0.04 6.97 6.92 3bwbB1 HIS 138 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.68 3bwbB1 PHE 139 H 0.10 0.53 -0.08 -0.55 8.34 8.35 3bwbB1 PHE 139 HA 0.03 0.14 0.81 -0.75 4.62 4.85 3bwbB1 PHE 139 HB2 0.01 0.04 0.19 -0.04 3.15 3.35 3bwbB1 PHE 139 HB3 0.02 -0.14 0.13 -0.04 3.06 3.03 3bwbB1 PHE 139 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.20 3bwbB1 PHE 139 HE2 -0.03 0.05 -0.13 -0.04 7.38 7.22 3bwbB1 PHE 139 HZ -0.11 -0.06 -0.31 -0.04 7.32 6.80 3bwbB1 PRO 140 HA 0.03 0.13 0.34 -0.51 4.44 4.43 3bwbB1 PRO 140 HB2 0.01 -0.01 -0.04 -0.04 2.28 2.20 3bwbB1 PRO 140 HB3 -0.00 0.09 0.04 -0.04 2.02 2.10 3bwbB1 PRO 140 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.98 3bwbB1 PRO 140 HG3 -0.03 0.26 -0.09 -0.04 2.03 2.14 3bwbB1 PRO 140 HD2 0.01 0.02 0.00 -0.04 3.68 3.67 3bwbB1 PRO 140 HD3 -0.04 0.14 -0.62 -0.04 3.65 3.08 3bwbB1 GLN 141 H 0.07 0.15 -0.16 -0.55 8.47 7.99 3bwbB1 GLN 141 HA 0.04 0.11 0.33 -0.75 4.36 4.09 3bwbB1 GLN 141 HB2 0.10 -0.02 -0.04 -0.04 2.15 2.15 3bwbB1 GLN 141 HB3 0.07 0.05 0.05 -0.04 2.02 2.14 3bwbB1 GLN 141 HG2 0.06 -0.04 0.04 -0.04 2.40 2.42 3bwbB1 GLN 141 HG3 0.06 0.03 0.02 -0.04 2.39 2.47 3bwbB1 GLN 141 HE21 0.02 0.03 -0.05 -0.04 6.97 6.93 3bwbB1 GLN 141 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.60 3bwbB1 ILE 142 H 0.12 0.13 -0.54 -0.55 8.25 7.41 3bwbB1 ILE 142 HA 0.01 0.12 0.61 -0.75 4.18 4.17 3bwbB1 ILE 142 HB 0.09 0.17 0.05 -0.04 1.89 2.16 3bwbB1 ILE 142 HG12 0.12 -0.00 -0.11 -0.04 1.49 1.45 3bwbB1 ILE 142 HG13 0.16 -0.07 -0.14 -0.04 1.21 1.12 3bwbB1 ILE 142 HG23 -0.10 0.03 -0.27 -0.04 0.93 0.54 3bwbB1 ILE 142 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 3bwbB1 SER 143 H 0.05 0.46 -0.01 -0.55 8.46 8.41 3bwbB1 SER 143 HA -0.03 0.12 0.48 -0.75 4.49 4.30 3bwbB1 SER 143 HB2 -0.00 -0.09 -0.05 -0.04 3.95 3.77 3bwbB1 SER 143 HB3 0.02 0.00 -0.13 -0.04 3.93 3.78 3bwbB1 ARG 144 H 0.00 0.29 -0.41 -0.55 8.46 7.79 3bwbB1 ARG 144 HA -0.01 0.04 0.38 -0.75 4.34 4.00 3bwbB1 ARG 144 HB2 0.00 0.17 0.07 -0.04 1.90 2.10 3bwbB1 ARG 144 HB3 -0.01 0.02 -0.03 -0.04 1.80 1.75 3bwbB1 ARG 144 HG2 -0.01 -0.01 -0.19 -0.04 1.67 1.42 3bwbB1 ARG 144 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.62 3bwbB1 ARG 144 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 3bwbB1 ARG 144 HD3 0.00 0.03 -0.05 -0.04 3.22 3.17 3bwbB1 SER 145 H -0.04 0.21 -0.37 -0.55 8.46 7.72 3bwbB1 SER 145 HA -0.04 0.09 0.26 -0.75 4.49 4.05 3bwbB1 SER 145 HB2 -0.07 0.02 -0.15 -0.04 3.95 3.71 3bwbB1 SER 145 HB3 -0.06 0.03 -0.01 -0.04 3.93 3.85 3bwbB1 LEU 146 H -0.04 0.38 -0.45 -0.55 8.37 7.72 3bwbB1 LEU 146 HA -0.05 0.03 0.39 -0.75 4.35 3.96 3bwbB1 LEU 146 HB2 -0.03 0.13 0.01 -0.04 1.64 1.71 3bwbB1 LEU 146 HB3 -0.03 -0.03 0.02 -0.04 1.64 1.55 3bwbB1 LEU 146 HG -0.05 -0.04 -0.06 -0.04 1.64 1.45 3bwbB1 LEU 146 HD13 -0.03 0.03 -0.08 -0.04 0.93 0.80 3bwbB1 LEU 146 HD23 -0.06 -0.02 -0.09 -0.04 0.89 0.68 3bwbB1 ALA 147 H -0.02 0.30 -0.37 -0.55 8.40 7.76 3bwbB1 ALA 147 HA -0.01 0.16 0.67 -0.75 4.34 4.40 3bwbB1 ALA 147 HB3 -0.01 0.00 0.06 -0.04 1.41 1.42 3bwbB1 ASP 148 H -0.03 0.35 -0.38 -0.55 8.40 7.79 3bwbB1 ASP 148 HA -0.01 0.07 0.42 -0.75 4.63 4.36 3bwbB1 ASP 148 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.72 3bwbB1 ASP 148 HB3 -0.04 -0.00 0.06 -0.04 2.70 2.68 3bwbB1 PRO 149 HA 0.02 0.12 0.39 -0.51 4.44 4.46 3bwbB1 PRO 149 HB2 0.02 0.04 -0.00 -0.04 2.28 2.30 3bwbB1 PRO 149 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 3bwbB1 PRO 149 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 3bwbB1 PRO 149 HG3 0.01 0.04 0.12 -0.04 2.03 2.16 3bwbB1 PRO 149 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 3bwbB1 PRO 149 HD3 -0.00 0.15 0.26 -0.04 3.65 4.02 3bwbB1 ARG 150 H -0.00 0.05 -0.30 -0.55 8.46 7.65 3bwbB1 ARG 150 HA 0.10 0.16 0.69 -0.75 4.34 4.53 3bwbB1 ARG 150 HB2 -0.02 -0.05 -0.06 -0.04 1.90 1.73 3bwbB1 ARG 150 HB3 -0.01 0.00 -0.05 -0.04 1.80 1.71 3bwbB1 ARG 150 HG2 0.06 0.13 0.05 -0.04 1.67 1.86 3bwbB1 ARG 150 HG3 0.02 -0.16 -0.03 -0.04 1.67 1.46 3bwbB1 ARG 150 HD2 0.02 0.22 -0.06 -0.04 3.22 3.37 3bwbB1 ARG 150 HD3 0.03 -0.06 0.03 -0.04 3.22 3.18 3bwbB1 ALA 151 H -0.05 0.47 -0.34 -0.55 8.40 7.94 3bwbB1 ALA 151 HA -0.24 0.27 0.95 -0.75 4.34 4.57 3bwbB1 ALA 151 HB3 -0.08 -0.01 -0.01 -0.04 1.41 1.27 3bwbB1 THR 152 H -0.22 0.50 0.24 -0.55 8.28 8.25 3bwbB1 THR 152 HA 0.03 0.19 0.88 -0.75 4.39 4.73 3bwbB1 THR 152 HB 0.18 -0.06 0.17 -0.04 4.32 4.58 3bwbB1 THR 152 HG23 0.09 -0.02 -0.14 -0.04 1.22 1.10 3bwbB1 VAL 153 H -0.02 0.25 0.06 -0.55 8.24 7.98 3bwbB1 VAL 153 HA -0.07 0.12 0.81 -0.75 4.13 4.23 3bwbB1 VAL 153 HB -0.03 -0.00 0.11 -0.04 2.12 2.16 3bwbB1 VAL 153 HG13 -0.05 -0.03 -0.12 -0.04 0.97 0.74 3bwbB1 VAL 153 HG23 -0.05 0.02 -0.02 -0.04 0.95 0.86 3bwbB1 ARG 154 H -0.09 0.74 0.42 -0.55 8.46 8.98 3bwbB1 ARG 154 HA -0.01 0.12 0.90 -0.75 4.34 4.59 3bwbB1 ARG 154 HB2 -0.14 0.02 0.05 -0.04 1.90 1.79 3bwbB1 ARG 154 HB3 -0.02 -0.04 -0.10 -0.04 1.80 1.60 3bwbB1 ARG 154 HG2 0.02 0.07 -0.15 -0.04 1.67 1.57 3bwbB1 ARG 154 HG3 -0.02 0.04 -0.43 -0.04 1.67 1.22 3bwbB1 ARG 154 HD2 0.03 -0.03 -0.13 -0.04 3.22 3.05 3bwbB1 ARG 154 HD3 0.12 -0.03 -0.09 -0.04 3.22 3.18 3bwbB1 VAL 155 H -0.00 0.20 0.13 -0.55 8.24 8.01 3bwbB1 VAL 155 HA -0.03 0.40 0.97 -0.75 4.13 4.71 3bwbB1 VAL 155 HB 0.02 -0.02 0.18 -0.04 2.12 2.26 3bwbB1 VAL 155 HG13 0.03 -0.04 -0.13 -0.04 0.97 0.79 3bwbB1 VAL 155 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.83 3bwbB1 GLY 156 H -0.04 0.54 0.09 -0.55 8.43 8.48 3bwbB1 GLY 156 HA2 0.03 0.03 0.32 -0.51 4.01 3.87 3bwbB1 GLY 156 HA3 0.03 0.12 0.37 -0.51 4.01 4.01 3bwbB1 ASP 157 H 0.04 0.18 0.10 -0.55 8.40 8.17 3bwbB1 ASP 157 HA -0.05 0.06 0.48 -0.75 4.63 4.37 3bwbB1 ASP 157 HB2 0.03 0.10 0.13 -0.04 2.71 2.94 3bwbB1 ASP 157 HB3 0.06 -0.01 0.15 -0.04 2.70 2.86 3bwbB1 GLY 158 H -0.06 0.18 0.17 -0.55 8.43 8.17 3bwbB1 GLY 158 HA2 0.07 0.16 0.44 -0.51 4.01 4.17 3bwbB1 GLY 158 HA3 -0.01 0.09 0.29 -0.51 4.01 3.87 3bwbB1 LEU 159 H 0.00 0.06 -0.10 -0.55 8.37 7.78 3bwbB1 LEU 159 HA 0.24 0.16 0.47 -0.75 4.35 4.46 3bwbB1 LEU 159 HB2 0.10 -0.03 0.03 -0.04 1.64 1.70 3bwbB1 LEU 159 HB3 0.14 0.07 0.00 -0.04 1.64 1.81 3bwbB1 LEU 159 HG -0.09 -0.11 0.04 -0.04 1.64 1.44 3bwbB1 LEU 159 HD13 0.17 0.03 0.00 -0.04 0.93 1.08 3bwbB1 LEU 159 HD23 -0.40 0.02 -0.05 -0.04 0.89 0.41 3bwbB1 ALA 160 H 0.10 0.00 -0.24 -0.55 8.40 7.71 3bwbB1 ALA 160 HA 0.08 0.10 0.37 -0.75 4.34 4.14 3bwbB1 ALA 160 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 3bwbB1 PHE 161 H 0.24 0.23 -0.39 -0.55 8.34 7.87 3bwbB1 PHE 161 HA 0.05 0.08 0.27 -0.75 4.62 4.25 3bwbB1 PHE 161 HB2 0.04 0.03 -0.01 -0.04 3.15 3.16 3bwbB1 PHE 161 HB3 0.05 0.01 0.05 -0.04 3.06 3.13 3bwbB1 PHE 161 HD2 0.05 -0.01 -0.24 -0.04 7.28 7.04 3bwbB1 PHE 161 HE2 0.13 0.01 -0.13 -0.04 7.38 7.35 3bwbB1 PHE 161 HZ 0.15 0.02 -0.10 -0.04 7.32 7.36 3bwbB1 VAL 162 H 0.28 0.42 -0.16 -0.55 8.24 8.23 3bwbB1 VAL 162 HA 0.13 0.09 0.31 -0.75 4.13 3.91 3bwbB1 VAL 162 HB 0.01 0.02 -0.09 -0.04 2.12 2.01 3bwbB1 VAL 162 HG13 0.19 0.01 -0.02 -0.04 0.97 1.11 3bwbB1 VAL 162 HG23 0.21 0.04 0.05 -0.04 0.95 1.21 3bwbB1 ARG 163 H 0.07 0.32 -0.31 -0.55 8.46 7.98 3bwbB1 ARG 163 HA -0.01 0.11 0.54 -0.75 4.34 4.22 3bwbB1 ARG 163 HB2 -0.00 -0.05 0.06 -0.04 1.90 1.87 3bwbB1 ARG 163 HB3 0.03 -0.04 0.05 -0.04 1.80 1.80 3bwbB1 ARG 163 HG2 0.05 0.06 0.10 -0.04 1.67 1.83 3bwbB1 ARG 163 HG3 0.01 0.07 -0.18 -0.04 1.67 1.52 3bwbB1 ARG 163 HD2 0.02 -0.02 -0.07 -0.04 3.22 3.11 3bwbB1 ARG 163 HD3 0.01 -0.04 -0.05 -0.04 3.22 3.10 3bwbB1 GLN 164 H -0.06 0.30 -0.36 -0.55 8.47 7.80 3bwbB1 GLN 164 HA -0.06 0.09 0.68 -0.75 4.36 4.31 3bwbB1 GLN 164 HB2 -0.13 0.10 0.08 -0.04 2.15 2.16 3bwbB1 GLN 164 HB3 -0.10 -0.07 0.12 -0.04 2.02 1.92 3bwbB1 GLN 164 HG2 -0.03 -0.03 -0.03 -0.04 2.40 2.27 3bwbB1 GLN 164 HG3 -0.02 -0.01 -0.08 -0.04 2.39 2.24 3bwbB1 GLN 164 HE21 0.03 -0.10 -0.05 -0.04 6.97 6.81 3bwbB1 GLN 164 HE22 0.02 0.05 -0.01 -0.04 7.69 7.71 3bwbB1 THR 165 H -0.12 0.20 -0.48 -0.55 8.28 7.33 3bwbB1 THR 165 HA -0.18 0.08 0.75 -0.75 4.39 4.28 3bwbB1 THR 165 HB -0.01 0.07 0.10 -0.04 4.32 4.44 3bwbB1 THR 165 HG23 0.05 0.05 -0.09 -0.04 1.22 1.19 3bwbB1 PRO 166 HA -0.05 0.05 0.39 -0.51 4.44 4.32 3bwbB1 PRO 166 HB2 -0.06 0.11 0.01 -0.04 2.28 2.30 3bwbB1 PRO 166 HB3 -0.05 -0.05 0.08 -0.04 2.02 1.96 3bwbB1 PRO 166 HG2 -0.09 0.07 -0.01 -0.04 2.03 1.96 3bwbB1 PRO 166 HG3 -0.07 -0.02 0.05 -0.04 2.03 1.94 3bwbB1 PRO 166 HD2 -0.11 0.04 0.18 -0.04 3.68 3.75 3bwbB1 PRO 166 HD3 -0.10 0.18 0.20 -0.04 3.65 3.90 3bwbB1 ASP 167 H -0.04 -0.01 0.09 -0.55 8.40 7.89 3bwbB1 ASP 167 HA -0.03 0.18 0.22 -0.75 4.63 4.24 3bwbB1 ASP 167 HB2 -0.03 -0.08 0.03 -0.04 2.71 2.58 3bwbB1 ASP 167 HB3 -0.03 0.10 0.12 -0.04 2.70 2.85 3bwbB1 ASN 168 H -0.02 0.61 0.14 -0.55 8.53 8.71 3bwbB1 ASN 168 HA -0.01 0.07 -0.20 -0.75 4.76 3.87 3bwbB1 ASN 168 HB2 -0.03 0.03 -0.24 -0.04 2.88 2.60 3bwbB1 ASN 168 HB3 -0.02 -0.08 0.10 -0.04 2.79 2.75 3bwbB1 ASN 168 HD21 -0.02 -0.02 -0.01 -0.04 7.03 6.94 3bwbB1 ASN 168 HD22 -0.02 -0.03 -0.09 -0.04 7.74 7.55 3bwbB1 THR 169 H -0.05 0.31 -0.20 -0.55 8.28 7.79 3bwbB1 THR 169 HA -0.17 0.09 0.75 -0.75 4.39 4.30 3bwbB1 THR 169 HB -0.30 0.03 0.03 -0.04 4.32 4.03 3bwbB1 THR 169 HG23 -0.62 -0.05 -0.11 -0.04 1.22 0.40 3bwbB1 TYR 170 H 0.04 0.68 0.21 -0.55 8.29 8.68 3bwbB1 TYR 170 HA 0.00 0.15 0.82 -0.75 4.56 4.77 3bwbB1 TYR 170 HB2 0.01 0.06 -0.12 -0.04 3.06 2.97 3bwbB1 TYR 170 HB3 -0.01 0.03 -0.11 -0.04 2.98 2.84 3bwbB1 TYR 170 HD2 0.03 0.02 -0.34 -0.04 7.15 6.82 3bwbB1 TYR 170 HE2 0.14 0.02 -0.16 -0.04 6.85 6.81 3bwbB1 ASP 171 H 0.08 0.66 0.40 -0.55 8.40 9.00 3bwbB1 ASP 171 HA -0.01 0.07 0.85 -0.75 4.63 4.79 3bwbB1 ASP 171 HB2 -0.17 0.08 0.26 -0.04 2.71 2.85 3bwbB1 ASP 171 HB3 -0.80 0.01 0.04 -0.04 2.70 1.91 3bwbB1 VAL 172 H -0.03 0.33 0.34 -0.55 8.24 8.32 3bwbB1 VAL 172 HA -0.04 0.44 0.97 -0.75 4.13 4.75 3bwbB1 VAL 172 HB -0.11 -0.08 0.04 -0.04 2.12 1.94 3bwbB1 VAL 172 HG13 -0.07 -0.00 -0.18 -0.04 0.97 0.67 3bwbB1 VAL 172 HG23 -0.21 -0.00 -0.20 -0.04 0.95 0.51 3bwbB1 VAL 173 H -0.02 0.55 0.32 -0.55 8.24 8.55 3bwbB1 VAL 173 HA -0.16 0.21 1.02 -0.75 4.13 4.45 3bwbB1 VAL 173 HB -0.01 0.01 0.14 -0.04 2.12 2.22 3bwbB1 VAL 173 HG13 -0.10 -0.03 -0.19 -0.04 0.97 0.61 3bwbB1 VAL 173 HG23 -0.08 0.01 -0.19 -0.04 0.95 0.65 3bwbB1 ILE 174 H -0.11 0.83 0.36 -0.55 8.25 8.78 3bwbB1 ILE 174 HA -0.06 0.25 1.06 -0.75 4.18 4.67 3bwbB1 ILE 174 HB -0.10 -0.04 0.16 -0.04 1.89 1.87 3bwbB1 ILE 174 HG12 -0.10 0.05 -0.11 -0.04 1.49 1.29 3bwbB1 ILE 174 HG13 -0.10 -0.03 -0.24 -0.04 1.21 0.79 3bwbB1 ILE 174 HG23 -0.09 -0.04 -0.24 -0.04 0.93 0.52 3bwbB1 ILE 174 HD13 -0.14 -0.00 -0.15 -0.04 0.88 0.55 3bwbB1 ILE 175 H -0.00 0.98 0.39 -0.55 8.25 9.07 3bwbB1 ILE 175 HA 0.03 0.08 0.91 -0.75 4.18 4.44 3bwbB1 ILE 175 HB 0.11 0.02 0.36 -0.04 1.89 2.34 3bwbB1 ILE 175 HG12 0.17 -0.05 -0.06 -0.04 1.49 1.50 3bwbB1 ILE 175 HG13 0.04 0.02 -0.19 -0.04 1.21 1.04 3bwbB1 ILE 175 HG23 0.15 -0.03 0.00 -0.04 0.93 1.02 3bwbB1 ILE 175 HD13 0.09 0.01 -0.06 -0.04 0.88 0.88 3bwbB1 ASP 176 H 0.00 0.66 0.17 -0.55 8.40 8.68 3bwbB1 ASP 176 HA 0.07 0.12 0.75 -0.75 4.63 4.82 3bwbB1 ASP 176 HB2 0.01 0.06 -0.03 -0.04 2.71 2.71 3bwbB1 ASP 176 HB3 0.01 -0.08 0.19 -0.04 2.70 2.78 3bwbB1 THR 177 H 0.07 0.50 -0.12 -0.55 8.28 8.18 3bwbB1 THR 177 HA 0.03 0.02 0.52 -0.75 4.39 4.21 3bwbB1 THR 177 HB -0.01 0.07 -0.50 -0.04 4.32 3.84 3bwbB1 THR 177 HG23 -0.04 -0.10 -0.22 -0.04 1.22 0.82 3bwbB1 THR 178 H 0.03 0.12 0.13 -0.55 8.28 8.01 3bwbB1 THR 178 HA 0.08 0.30 0.87 -0.75 4.39 4.88 3bwbB1 THR 178 HB 0.05 -0.03 0.06 -0.04 4.32 4.36 3bwbB1 THR 178 HG23 0.07 0.02 0.10 -0.04 1.22 1.37 3bwbB1 ASP 179 H -0.01 -0.05 -0.09 -0.55 8.40 7.71 3bwbB1 ASP 179 HA -0.07 0.02 0.04 -0.75 4.63 3.87 3bwbB1 ASP 179 HB2 0.02 0.11 -0.33 -0.04 2.71 2.47 3bwbB1 ASP 179 HB3 0.00 0.03 0.20 -0.04 2.70 2.89 3bwbB1 PRO 180 HA -0.03 0.06 0.18 -0.51 4.44 4.14 3bwbB1 PRO 180 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.21 3bwbB1 PRO 180 HB3 0.01 0.08 0.02 -0.04 2.02 2.09 3bwbB1 PRO 180 HG2 -0.05 -0.00 0.17 -0.04 2.03 2.10 3bwbB1 PRO 180 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 3bwbB1 PRO 180 HD2 -0.05 0.10 0.13 -0.04 3.68 3.82 3bwbB1 PRO 180 HD3 -0.01 -0.06 0.16 -0.04 3.65 3.70 3bwbB1 ALA 181 H -0.05 0.15 0.20 -0.55 8.40 8.16 3bwbB1 ALA 181 HA -0.48 -0.01 0.41 -0.75 4.34 3.51 3bwbB1 ALA 181 HB3 -0.21 0.05 0.05 -0.04 1.41 1.26 3bwbB1 GLY 182 H 0.11 0.06 0.09 -0.55 8.43 8.14 3bwbB1 GLY 182 HA2 0.11 0.09 0.24 -0.51 4.01 3.93 3bwbB1 GLY 182 HA3 0.09 0.23 0.64 -0.51 4.01 4.46 3bwbB1 LEU 187 HA -0.02 0.00 0.22 -0.75 4.35 3.80 3bwbB1 LEU 187 HB2 -0.02 0.00 0.81 -0.04 1.64 2.39 3bwbB1 LEU 187 HB3 0.02 -0.05 -0.26 -0.04 1.64 1.31 3bwbB1 LEU 187 HG -0.06 -0.01 0.31 -0.04 1.64 1.84 3bwbB1 LEU 187 HD13 -0.16 -0.00 -0.25 -0.04 0.93 0.49 3bwbB1 LEU 187 HD23 -0.03 0.06 -0.06 -0.04 0.89 0.82 3bwbB1 PHE 188 H 0.20 0.10 0.14 -0.55 8.34 8.22 3bwbB1 PHE 188 HA 0.09 -0.03 0.19 -0.75 4.62 4.11 3bwbB1 PHE 188 HB2 0.01 0.05 -0.07 -0.04 3.15 3.10 3bwbB1 PHE 188 HB3 0.04 -0.08 0.22 -0.04 3.06 3.20 3bwbB1 PHE 188 HD2 0.04 -0.10 -0.08 -0.04 7.28 7.10 3bwbB1 PHE 188 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.35 3bwbB1 PHE 188 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.31 3bwbB1 GLY 189 H 0.23 0.18 0.17 -0.55 8.43 8.47 3bwbB1 GLY 189 HA2 0.55 0.17 0.65 -0.51 4.01 4.87 3bwbB1 GLY 189 HA3 0.38 0.12 0.32 -0.51 4.01 4.32 3bwbB1 GLU 190 H 0.28 0.09 0.06 -0.55 8.60 8.48 3bwbB1 GLU 190 HA 0.50 0.14 0.26 -0.75 4.29 4.43 3bwbB1 GLU 190 HB2 0.22 0.00 0.12 -0.04 2.09 2.39 3bwbB1 GLU 190 HB3 0.12 -0.05 0.08 -0.04 1.99 2.10 3bwbB1 GLU 190 HG2 0.11 0.04 -0.11 -0.04 2.34 2.34 3bwbB1 GLU 190 HG3 0.22 0.06 0.01 -0.04 2.34 2.59 3bwbB1 ALA 191 H 0.00 0.05 -0.18 -0.55 8.40 7.73 3bwbB1 ALA 191 HA -0.01 0.13 0.40 -0.75 4.34 4.10 3bwbB1 ALA 191 HB3 -0.25 0.02 0.01 -0.04 1.41 1.15 3bwbB1 PHE 192 H 0.22 0.10 -0.49 -0.55 8.34 7.61 3bwbB1 PHE 192 HA -0.05 0.05 0.30 -0.75 4.62 4.16 3bwbB1 PHE 192 HB2 -0.00 0.03 0.14 -0.04 3.15 3.27 3bwbB1 PHE 192 HB3 -0.01 0.07 0.23 -0.04 3.06 3.31 3bwbB1 PHE 192 HD2 -0.42 0.00 -0.05 -0.04 7.28 6.77 3bwbB1 PHE 192 HE2 -0.23 0.04 -0.13 -0.04 7.38 7.02 3bwbB1 PHE 192 HZ -0.12 -0.02 -0.10 -0.04 7.32 7.04 3bwbB1 TYR 193 H 0.31 0.75 -0.02 -0.55 8.29 8.78 3bwbB1 TYR 193 HA -0.19 0.03 0.52 -0.75 4.56 4.17 3bwbB1 TYR 193 HB2 0.02 0.08 0.02 -0.04 3.06 3.14 3bwbB1 TYR 193 HB3 -0.03 0.03 -0.02 -0.04 2.98 2.92 3bwbB1 TYR 193 HD2 0.29 0.05 0.01 -0.04 7.15 7.45 3bwbB1 TYR 193 HE2 0.23 -0.01 -0.05 -0.04 6.85 6.97 3bwbB1 LYS 194 H 0.06 0.35 -0.23 -0.55 8.42 8.04 3bwbB1 LYS 194 HA -0.05 0.12 0.55 -0.75 4.32 4.18 3bwbB1 LYS 194 HB2 -0.01 0.08 0.17 -0.04 1.87 2.06 3bwbB1 LYS 194 HB3 -0.03 -0.02 -0.01 -0.04 1.79 1.68 3bwbB1 LYS 194 HG2 -0.03 0.06 0.07 -0.04 1.46 1.51 3bwbB1 LYS 194 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 3bwbB1 LYS 194 HD2 0.03 0.01 -0.15 -0.04 1.69 1.55 3bwbB1 LYS 194 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 3bwbB1 LYS 194 HE2 0.01 0.05 -0.00 -0.04 2.99 3.00 3bwbB1 LYS 194 HE3 0.03 -0.10 -0.05 -0.04 2.99 2.82 3bwbB1 ASP 195 H -0.07 0.44 -0.17 -0.55 8.40 8.05 3bwbB1 ASP 195 HA -0.06 0.06 0.42 -0.75 4.63 4.30 3bwbB1 ASP 195 HB2 -0.14 0.10 0.14 -0.04 2.71 2.77 3bwbB1 ASP 195 HB3 -0.06 0.04 -0.21 -0.04 2.70 2.42 3bwbB1 VAL 196 H -0.31 0.47 -0.13 -0.55 8.24 7.72 3bwbB1 VAL 196 HA -0.13 0.00 0.28 -0.75 4.13 3.53 3bwbB1 VAL 196 HB -0.17 0.07 0.09 -0.04 2.12 2.06 3bwbB1 VAL 196 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 3bwbB1 VAL 196 HG23 -0.88 0.05 -0.02 -0.04 0.95 0.06 3bwbB1 LEU 197 H -0.08 0.44 -0.34 -0.55 8.37 7.85 3bwbB1 LEU 197 HA -0.29 0.01 0.37 -0.75 4.35 3.68 3bwbB1 LEU 197 HB2 -0.32 0.04 0.07 -0.04 1.64 1.39 3bwbB1 LEU 197 HB3 -0.19 0.11 0.08 -0.04 1.64 1.60 3bwbB1 LEU 197 HG -0.33 0.01 -0.14 -0.04 1.64 1.14 3bwbB1 LEU 197 HD13 -1.38 -0.01 -0.13 -0.04 0.93 -0.63 3bwbB1 LEU 197 HD23 -0.26 -0.01 -0.16 -0.04 0.89 0.41 3bwbB1 ARG 198 H -0.09 0.41 -0.25 -0.55 8.46 7.97 3bwbB1 ARG 198 HA -0.07 0.02 0.44 -0.75 4.34 3.98 3bwbB1 ARG 198 HB2 -0.06 0.08 0.13 -0.04 1.90 2.01 3bwbB1 ARG 198 HB3 -0.05 0.14 0.14 -0.04 1.80 1.99 3bwbB1 ARG 198 HG2 -0.04 -0.07 -0.08 -0.04 1.67 1.44 3bwbB1 ARG 198 HG3 -0.05 -0.06 0.05 -0.04 1.67 1.57 3bwbB1 ARG 198 HD2 -0.04 -0.09 -0.01 -0.04 3.22 3.04 3bwbB1 ARG 198 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.12 3bwbB1 ILE 199 H -0.02 0.53 -0.10 -0.55 8.25 8.12 3bwbB1 ILE 199 HA 0.01 0.04 0.46 -0.75 4.18 3.94 3bwbB1 ILE 199 HB 0.16 -0.09 0.04 -0.04 1.89 1.95 3bwbB1 ILE 199 HG12 0.02 0.13 0.04 -0.04 1.49 1.64 3bwbB1 ILE 199 HG13 0.16 -0.04 -0.31 -0.04 1.21 0.98 3bwbB1 ILE 199 HG23 0.01 0.11 -0.04 -0.04 0.93 0.97 3bwbB1 ILE 199 HD13 0.14 -0.05 -0.10 -0.04 0.88 0.84 3bwbB1 LEU 200 H 0.01 0.30 -0.52 -0.55 8.37 7.61 3bwbB1 LEU 200 HA 0.10 0.09 0.73 -0.75 4.35 4.51 3bwbB1 LEU 200 HB2 0.01 0.16 0.06 -0.04 1.64 1.82 3bwbB1 LEU 200 HB3 0.07 0.00 -0.03 -0.04 1.64 1.64 3bwbB1 LEU 200 HG 0.08 0.08 -0.09 -0.04 1.64 1.68 3bwbB1 LEU 200 HD13 0.23 -0.04 -0.27 -0.04 0.93 0.81 3bwbB1 LEU 200 HD23 0.09 -0.03 -0.31 -0.04 0.89 0.60 3bwbB1 LYS 201 H 0.06 0.63 0.25 -0.55 8.42 8.81 3bwbB1 LYS 201 HA 0.01 0.08 0.54 -0.75 4.32 4.20 3bwbB1 LYS 201 HB2 0.08 -0.03 0.05 -0.04 1.87 1.94 3bwbB1 LYS 201 HB3 0.04 -0.07 0.10 -0.04 1.79 1.82 3bwbB1 LYS 201 HG2 0.00 0.08 -0.05 -0.04 1.46 1.45 3bwbB1 LYS 201 HG3 0.02 0.05 -0.38 -0.04 1.46 1.11 3bwbB1 LYS 201 HD2 0.04 -0.09 -0.16 -0.04 1.69 1.44 3bwbB1 LYS 201 HD3 0.03 -0.07 -0.04 -0.04 1.68 1.56 3bwbB1 LYS 201 HE2 -0.02 0.12 -0.01 -0.04 2.99 3.03 3bwbB1 LYS 201 HE3 -0.03 0.12 -0.35 -0.04 2.99 2.68 3bwbB1 PRO 202 HA -0.01 0.14 0.35 -0.51 4.44 4.41 3bwbB1 PRO 202 HB2 0.00 -0.01 0.07 -0.04 2.28 2.29 3bwbB1 PRO 202 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 3bwbB1 PRO 202 HG2 -0.00 0.01 0.11 -0.04 2.03 2.10 3bwbB1 PRO 202 HG3 -0.01 0.07 0.13 -0.04 2.03 2.18 3bwbB1 PRO 202 HD2 0.02 0.07 0.20 -0.04 3.68 3.92 3bwbB1 PRO 202 HD3 0.00 0.16 0.25 -0.04 3.65 4.03 3bwbB1 ASP 203 H 0.05 0.08 -0.24 -0.55 8.40 7.74 3bwbB1 ASP 203 HA 0.01 0.12 0.76 -0.75 4.63 4.77 3bwbB1 ASP 203 HB2 -0.14 0.03 0.21 -0.04 2.71 2.77 3bwbB1 ASP 203 HB3 -0.04 -0.03 0.07 -0.04 2.70 2.67 3bwbB1 GLY 204 H 0.09 0.53 -0.41 -0.55 8.43 8.09 3bwbB1 GLY 204 HA2 0.23 0.16 0.41 -0.51 4.01 4.30 3bwbB1 GLY 204 HA3 0.13 0.05 0.30 -0.51 4.01 3.98 3bwbB1 ILE 205 H 0.14 0.51 0.43 -0.55 8.25 8.79 3bwbB1 ILE 205 HA 0.14 0.24 1.06 -0.75 4.18 4.87 3bwbB1 ILE 205 HB 0.10 -0.05 0.14 -0.04 1.89 2.03 3bwbB1 ILE 205 HG12 0.25 0.05 -0.15 -0.04 1.49 1.61 3bwbB1 ILE 205 HG13 0.17 0.04 -0.20 -0.04 1.21 1.19 3bwbB1 ILE 205 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.76 3bwbB1 ILE 205 HD13 0.09 0.00 -0.08 -0.04 0.88 0.85 3bwbB1 CYS 206 H 0.04 0.90 0.39 -0.55 8.50 9.29 3bwbB1 CYS 206 HA 0.01 0.14 1.10 -0.75 4.58 5.08 3bwbB1 CYS 206 HB2 0.18 0.03 -0.04 -0.04 2.97 3.10 3bwbB1 CYS 206 HB3 -0.29 -0.01 0.11 -0.04 2.97 2.74 3bwbB1 CYS 207 H -0.04 0.56 0.33 -0.55 8.50 8.80 3bwbB1 CYS 207 HA -0.05 0.29 1.05 -0.75 4.58 5.11 3bwbB1 CYS 207 HB2 -0.05 0.02 0.00 -0.04 2.97 2.90 3bwbB1 CYS 207 HB3 -0.07 -0.09 0.16 -0.04 2.97 2.93 3bwbB1 ASN 208 H -0.04 0.79 0.37 -0.55 8.53 9.10 3bwbB1 ASN 208 HA 0.04 0.14 1.11 -0.75 4.76 5.29 3bwbB1 ASN 208 HB2 0.06 0.01 -0.10 -0.04 2.88 2.81 3bwbB1 ASN 208 HB3 0.04 -0.03 0.09 -0.04 2.79 2.84 3bwbB1 ASN 208 HD21 0.17 -0.03 0.07 -0.04 7.03 7.20 3bwbB1 ASN 208 HD22 0.09 0.16 -0.32 -0.04 7.74 7.64 3bwbB1 GLN 209 H 0.05 0.44 0.34 -0.55 8.47 8.75 3bwbB1 GLN 209 HA -0.02 0.05 0.67 -0.75 4.36 4.30 3bwbB1 GLN 209 HB2 0.18 0.05 0.14 -0.04 2.15 2.48 3bwbB1 GLN 209 HB3 0.10 -0.04 0.20 -0.04 2.02 2.24 3bwbB1 GLN 209 HG2 0.10 -0.13 0.08 -0.04 2.40 2.42 3bwbB1 GLN 209 HG3 0.09 0.05 -0.09 -0.04 2.39 2.41 3bwbB1 GLN 209 HE21 0.04 -0.06 -0.05 -0.04 6.97 6.86 3bwbB1 GLN 209 HE22 0.09 0.25 -0.10 -0.04 7.69 7.88 3bwbB1 GLY 210 H -0.01 0.67 0.50 -0.55 8.43 9.05 3bwbB1 GLY 210 HA2 0.10 0.13 0.73 -0.51 4.01 4.45 3bwbB1 GLY 210 HA3 0.17 0.01 0.18 -0.51 4.01 3.86 3bwbB1 GLU 211 H 0.10 0.12 0.08 -0.55 8.60 8.35 3bwbB1 GLU 211 HA 0.06 0.15 0.78 -0.75 4.29 4.52 3bwbB1 GLU 211 HB2 0.05 0.12 0.03 -0.04 2.09 2.25 3bwbB1 GLU 211 HB3 0.10 -0.11 0.17 -0.04 1.99 2.11 3bwbB1 GLU 211 HG2 0.07 0.03 -0.01 -0.04 2.34 2.38 3bwbB1 GLU 211 HG3 0.08 -0.01 0.01 -0.04 2.34 2.38 3bwbB1 SER 212 H 0.13 0.07 0.14 -0.55 8.46 8.26 3bwbB1 SER 212 HA 0.07 0.35 0.69 -0.75 4.49 4.84 3bwbB1 SER 212 HB2 0.28 0.06 0.06 -0.04 3.95 4.31 3bwbB1 SER 212 HB3 0.22 -0.07 0.16 -0.04 3.93 4.19 3bwbB1 ILE 213 H -0.01 0.36 0.13 -0.55 8.25 8.18 3bwbB1 ILE 213 HA -0.19 0.09 0.43 -0.75 4.18 3.76 3bwbB1 ILE 213 HB -0.39 -0.01 0.05 -0.04 1.89 1.50 3bwbB1 ILE 213 HG12 -0.22 0.01 0.05 -0.04 1.49 1.29 3bwbB1 ILE 213 HG13 -0.87 -0.00 -0.31 -0.04 1.21 -0.02 3bwbB1 ILE 213 HG23 -0.32 0.04 -0.03 -0.04 0.93 0.58 3bwbB1 ILE 213 HD13 -0.40 0.02 -0.03 -0.04 0.88 0.43 3bwbB1 TRP 214 H 0.15 -0.00 -0.29 -0.55 7.97 7.29 3bwbB1 TRP 214 HA -0.02 0.20 0.65 -0.75 4.62 4.70 3bwbB1 TRP 214 HB2 -0.01 -0.10 0.06 -0.04 3.23 3.14 3bwbB1 TRP 214 HB3 -0.08 0.08 -0.04 -0.04 3.23 3.14 3bwbB1 TRP 214 HD1 0.07 -0.03 -0.04 -0.04 7.22 7.18 3bwbB1 TRP 214 HE1 0.10 0.07 -0.05 -0.04 10.20 10.27 3bwbB1 TRP 214 HE3 -0.18 0.00 0.03 -0.04 7.59 7.41 3bwbB1 TRP 214 HZ2 0.15 0.02 -0.02 -0.04 7.44 7.55 3bwbB1 TRP 214 HZ3 -0.32 -0.01 -0.00 -0.04 7.13 6.75 3bwbB1 TRP 214 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.11 3bwbB1 LEU 215 H 0.06 -0.04 -0.10 -0.55 8.37 7.74 3bwbB1 LEU 215 HA -0.61 0.29 0.78 -0.75 4.35 4.05 3bwbB1 LEU 215 HB2 -0.32 0.06 0.03 -0.04 1.64 1.37 3bwbB1 LEU 215 HB3 -0.29 0.09 -0.01 -0.04 1.64 1.38 3bwbB1 LEU 215 HG 0.09 -0.17 0.05 -0.04 1.64 1.58 3bwbB1 LEU 215 HD13 0.10 0.01 -0.01 -0.04 0.93 0.99 3bwbB1 LEU 215 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 3bwbB1 ASP 216 H -0.08 0.32 -0.15 -0.55 8.40 7.93 3bwbB1 ASP 216 HA -0.10 0.11 0.51 -0.75 4.63 4.39 3bwbB1 ASP 216 HB2 0.06 -0.13 0.19 -0.04 2.71 2.79 3bwbB1 ASP 216 HB3 0.10 0.15 0.11 -0.04 2.70 3.01 3bwbB1 LEU 217 H -0.07 0.27 -0.15 -0.55 8.37 7.88 3bwbB1 LEU 217 HA -0.11 0.12 0.50 -0.75 4.35 4.11 3bwbB1 LEU 217 HB2 -0.02 0.26 0.08 -0.04 1.64 1.92 3bwbB1 LEU 217 HB3 0.03 -0.03 0.03 -0.04 1.64 1.64 3bwbB1 LEU 217 HG 0.02 -0.06 -0.05 -0.04 1.64 1.51 3bwbB1 LEU 217 HD13 -0.27 0.01 0.09 -0.04 0.93 0.72 3bwbB1 LEU 217 HD23 0.19 0.04 0.01 -0.04 0.89 1.09 3bwbB1 GLU 218 H 0.05 0.12 -0.15 -0.55 8.60 8.07 3bwbB1 GLU 218 HA 0.06 0.10 0.31 -0.75 4.29 4.01 3bwbB1 GLU 218 HB2 0.11 -0.01 -0.01 -0.04 2.09 2.14 3bwbB1 GLU 218 HB3 0.08 0.05 0.01 -0.04 1.99 2.08 3bwbB1 GLU 218 HG2 0.12 0.05 0.01 -0.04 2.34 2.48 3bwbB1 GLU 218 HG3 0.09 0.02 0.02 -0.04 2.34 2.43 3bwbB1 LEU 219 H 0.05 0.08 -0.37 -0.55 8.37 7.59 3bwbB1 LEU 219 HA 0.04 0.07 0.46 -0.75 4.35 4.16 3bwbB1 LEU 219 HB2 0.08 -0.04 0.07 -0.04 1.64 1.71 3bwbB1 LEU 219 HB3 0.05 0.13 0.10 -0.04 1.64 1.87 3bwbB1 LEU 219 HG 0.05 0.04 -0.15 -0.04 1.64 1.53 3bwbB1 LEU 219 HD13 0.03 -0.00 0.04 -0.04 0.93 0.96 3bwbB1 LEU 219 HD23 0.08 -0.00 0.01 -0.04 0.89 0.93 3bwbB1 ILE 220 H -0.02 0.30 -0.18 -0.55 8.25 7.79 3bwbB1 ILE 220 HA -0.02 0.04 0.38 -0.75 4.18 3.83 3bwbB1 ILE 220 HB -0.20 0.09 0.10 -0.04 1.89 1.84 3bwbB1 ILE 220 HG12 -0.04 -0.13 -0.03 -0.04 1.49 1.24 3bwbB1 ILE 220 HG13 -0.05 0.04 0.01 -0.04 1.21 1.17 3bwbB1 ILE 220 HG23 -0.38 0.00 -0.12 -0.04 0.93 0.40 3bwbB1 ILE 220 HD13 -0.31 -0.02 -0.49 -0.04 0.88 0.02 3bwbB1 GLU 221 H -0.02 0.38 -0.21 -0.55 8.60 8.21 3bwbB1 GLU 221 HA -0.01 0.00 0.39 -0.75 4.29 3.92 3bwbB1 GLU 221 HB2 0.08 0.00 0.05 -0.04 2.09 2.18 3bwbB1 GLU 221 HB3 0.05 0.05 0.08 -0.04 1.99 2.13 3bwbB1 GLU 221 HG2 0.06 0.00 -0.16 -0.04 2.34 2.20 3bwbB1 GLU 221 HG3 0.14 0.00 -0.05 -0.04 2.34 2.39 3bwbB1 LYS 222 H 0.03 0.43 -0.19 -0.55 8.42 8.13 3bwbB1 LYS 222 HA 0.04 0.01 0.33 -0.75 4.32 3.94 3bwbB1 LYS 222 HB2 0.02 0.16 0.19 -0.04 1.87 2.19 3bwbB1 LYS 222 HB3 0.00 -0.07 0.13 -0.04 1.79 1.81 3bwbB1 LYS 222 HG2 0.02 -0.05 0.03 -0.04 1.46 1.43 3bwbB1 LYS 222 HG3 0.03 0.17 0.08 -0.04 1.46 1.70 3bwbB1 LYS 222 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.62 3bwbB1 LYS 222 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 3bwbB1 LYS 222 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 3bwbB1 LYS 222 HE3 0.04 -0.03 -0.07 -0.04 2.99 2.89 3bwbB1 SER 224 HA -0.00 -0.09 0.31 -0.75 4.49 3.96 3bwbB1 SER 224 HB2 -0.00 0.09 0.12 -0.04 3.95 4.11 3bwbB1 SER 224 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 3bwbB1 ARG 225 H 0.05 0.57 -0.58 -0.55 8.46 7.94 3bwbB1 ARG 225 HA 0.04 0.00 0.50 -0.75 4.34 4.12 3bwbB1 ARG 225 HB2 0.07 0.00 0.14 -0.04 1.90 2.07 3bwbB1 ARG 225 HB3 0.06 0.00 0.03 -0.04 1.80 1.85 3bwbB1 ARG 225 HG2 0.04 -0.03 0.03 -0.04 1.67 1.67 3bwbB1 ARG 225 HG3 0.04 0.23 0.07 -0.04 1.67 1.97 3bwbB1 ARG 225 HD2 0.04 0.00 -0.04 -0.04 3.22 3.18 3bwbB1 ARG 225 HD3 0.04 -0.06 -0.02 -0.04 3.22 3.13 3bwbB1 PHE 226 H 0.17 0.66 0.31 -0.55 8.34 8.93 3bwbB1 PHE 226 HA -0.00 0.04 0.43 -0.75 4.62 4.33 3bwbB1 PHE 226 HB2 -0.02 0.03 0.11 -0.04 3.15 3.24 3bwbB1 PHE 226 HB3 -0.08 0.06 0.00 -0.04 3.06 3.00 3bwbB1 PHE 226 HD2 -0.13 0.04 -0.08 -0.04 7.28 7.07 3bwbB1 PHE 226 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 3bwbB1 PHE 226 HZ 0.16 -0.15 -0.47 -0.04 7.32 6.83 3bwbB1 ILE 227 H -0.03 0.21 -0.26 -0.55 8.25 7.63 3bwbB1 ILE 227 HA -0.31 0.03 0.37 -0.75 4.18 3.52 3bwbB1 ILE 227 HB -0.12 0.14 0.03 -0.04 1.89 1.90 3bwbB1 ILE 227 HG12 -0.49 -0.02 -0.06 -0.04 1.49 0.88 3bwbB1 ILE 227 HG13 -0.22 -0.09 -0.09 -0.04 1.21 0.77 3bwbB1 ILE 227 HG23 -0.30 0.01 -0.15 -0.04 0.93 0.46 3bwbB1 ILE 227 HD13 -0.17 0.02 -0.06 -0.04 0.88 0.64 3bwbB1 ARG 228 H -0.01 0.30 -0.31 -0.55 8.46 7.89 3bwbB1 ARG 228 HA 0.07 0.22 0.44 -0.75 4.34 4.32 3bwbB1 ARG 228 HB2 0.02 0.14 0.16 -0.04 1.90 2.18 3bwbB1 ARG 228 HB3 0.02 -0.01 0.03 -0.04 1.80 1.80 3bwbB1 ARG 228 HG2 0.03 0.07 -0.03 -0.04 1.67 1.70 3bwbB1 ARG 228 HG3 0.04 -0.04 -0.11 -0.04 1.67 1.51 3bwbB1 ARG 228 HD2 0.02 -0.06 -0.01 -0.04 3.22 3.13 3bwbB1 ARG 228 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 3bwbB1 GLU 229 H -0.02 0.53 -0.10 -0.55 8.60 8.46 3bwbB1 GLU 229 HA -0.00 0.04 0.38 -0.75 4.29 3.95 3bwbB1 GLU 229 HB2 0.01 0.05 0.17 -0.04 2.09 2.28 3bwbB1 GLU 229 HB3 0.02 -0.07 0.00 -0.04 1.99 1.90 3bwbB1 GLU 229 HG2 0.03 -0.04 0.03 -0.04 2.34 2.31 3bwbB1 GLU 229 HG3 0.03 0.05 0.05 -0.04 2.34 2.44 3bwbB1 THR 230 H -0.16 0.30 -0.43 -0.55 8.28 7.44 3bwbB1 THR 230 HA -0.12 -0.03 0.39 -0.75 4.39 3.88 3bwbB1 THR 230 HB -0.18 0.10 0.11 -0.04 4.32 4.31 3bwbB1 THR 230 HG23 -0.04 -0.03 -0.27 -0.04 1.22 0.84 3bwbB1 GLY 231 H -0.01 0.32 -0.35 -0.55 8.43 7.83 3bwbB1 GLY 231 HA2 -0.06 0.00 0.21 -0.51 4.01 3.65 3bwbB1 GLY 231 HA3 -0.14 0.08 0.70 -0.51 4.01 4.14 3bwbB1 PHE 232 H 0.10 0.16 0.08 -0.55 8.34 8.13 3bwbB1 PHE 232 HA -0.02 0.04 0.49 -0.75 4.62 4.37 3bwbB1 PHE 232 HB2 -0.04 0.03 -0.10 -0.04 3.15 3.00 3bwbB1 PHE 232 HB3 -0.01 0.05 -0.16 -0.04 3.06 2.89 3bwbB1 PHE 232 HD2 -0.03 0.08 -0.29 -0.04 7.28 7.01 3bwbB1 PHE 232 HE2 0.03 0.00 -0.14 -0.04 7.38 7.23 3bwbB1 PHE 232 HZ 0.01 -0.03 -0.21 -0.04 7.32 7.05 3bwbB1 ALA 233 H 0.10 0.33 0.39 -0.55 8.40 8.67 3bwbB1 ALA 233 HA 0.03 0.03 0.42 -0.75 4.34 4.06 3bwbB1 ALA 233 HB3 0.03 0.00 -0.11 -0.04 1.41 1.29 3bwbB1 SER 234 H 0.11 0.44 0.06 -0.55 8.46 8.53 3bwbB1 SER 234 HA 0.03 0.12 0.60 -0.75 4.49 4.49 3bwbB1 SER 234 HB2 0.00 0.00 -0.00 -0.04 3.95 3.92 3bwbB1 SER 234 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 3bwbB1 VAL 235 H 0.01 0.29 0.16 -0.55 8.24 8.15 3bwbB1 VAL 235 HA -0.03 0.19 0.78 -0.75 4.13 4.32 3bwbB1 VAL 235 HB -0.00 0.04 0.06 -0.04 2.12 2.18 3bwbB1 VAL 235 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.73 3bwbB1 VAL 235 HG23 -0.08 -0.03 -0.29 -0.04 0.95 0.51 3bwbB1 GLN 236 H 0.04 0.55 0.24 -0.55 8.47 8.76 3bwbB1 GLN 236 HA 0.10 0.19 0.93 -0.75 4.36 4.82 3bwbB1 GLN 236 HB2 0.06 0.04 0.07 -0.04 2.15 2.27 3bwbB1 GLN 236 HB3 0.20 0.04 -0.06 -0.04 2.02 2.16 3bwbB1 GLN 236 HG2 -0.02 -0.02 -0.38 -0.04 2.40 1.94 3bwbB1 GLN 236 HG3 -0.15 -0.11 -0.05 -0.04 2.39 2.04 3bwbB1 GLN 236 HE21 0.01 0.34 0.26 -0.04 6.97 7.54 3bwbB1 GLN 236 HE22 0.00 0.06 0.12 -0.04 7.69 7.83 3bwbB1 TYR 237 H 0.23 0.19 0.10 -0.55 8.29 8.26 3bwbB1 TYR 237 HA -0.03 0.18 0.80 -0.75 4.56 4.76 3bwbB1 TYR 237 HB2 -0.05 0.00 -0.07 -0.04 3.06 2.90 3bwbB1 TYR 237 HB3 -0.07 -0.01 0.06 -0.04 2.98 2.92 3bwbB1 TYR 237 HD2 -0.11 0.01 -0.24 -0.04 7.15 6.77 3bwbB1 TYR 237 HE2 -0.12 -0.06 -0.19 -0.04 6.85 6.43 3bwbB1 ALA 238 H -0.51 0.79 0.39 -0.55 8.40 8.52 3bwbB1 ALA 238 HA -0.82 0.24 0.62 -0.75 4.34 3.62 3bwbB1 ALA 238 HB3 -0.85 -0.01 -0.00 -0.04 1.41 0.50 3bwbB1 LEU 239 H -0.35 0.86 0.18 -0.55 8.37 8.51 3bwbB1 LEU 239 HA -0.31 0.11 0.56 -0.75 4.35 3.95 3bwbB1 LEU 239 HB2 -0.06 0.01 -0.01 -0.04 1.64 1.54 3bwbB1 LEU 239 HB3 -0.13 0.13 0.15 -0.04 1.64 1.75 3bwbB1 LEU 239 HG -0.11 0.02 0.04 -0.04 1.64 1.55 3bwbB1 LEU 239 HD13 0.08 -0.00 -0.07 -0.04 0.93 0.90 3bwbB1 LEU 239 HD23 -0.06 -0.01 0.02 -0.04 0.89 0.80 3bwbB1 HIS 241 HA 0.10 0.06 0.33 -0.75 4.63 4.36 3bwbB1 HIS 241 HB2 0.29 -0.03 0.16 -0.04 3.26 3.64 3bwbB1 HIS 241 HB3 0.15 -0.02 -0.00 -0.04 3.20 3.29 3bwbB1 HIS 241 HD2 0.12 0.03 0.00 -0.04 6.97 7.08 3bwbB1 HIS 241 HE1 0.06 0.02 -0.06 -0.04 7.75 7.72 3bwbB1 VAL 242 H 0.08 0.28 -0.00 -0.55 8.24 8.05 3bwbB1 VAL 242 HA 0.00 0.22 0.90 -0.75 4.13 4.50 3bwbB1 VAL 242 HB 0.00 -0.15 0.08 -0.04 2.12 2.01 3bwbB1 VAL 242 HG13 -0.01 -0.06 -0.12 -0.04 0.97 0.74 3bwbB1 VAL 242 HG23 -0.09 0.03 -0.17 -0.04 0.95 0.69 3bwbB1 PRO 243 HA 0.18 0.16 0.27 -0.51 4.44 4.54 3bwbB1 PRO 243 HB2 0.58 0.03 -0.06 -0.04 2.28 2.79 3bwbB1 PRO 243 HB3 0.30 0.07 0.06 -0.04 2.02 2.41 3bwbB1 PRO 243 HG2 0.49 -0.08 0.04 -0.04 2.03 2.43 3bwbB1 PRO 243 HG3 0.32 0.09 0.03 -0.04 2.03 2.43 3bwbB1 PRO 243 HD2 0.06 0.03 0.21 -0.04 3.68 3.94 3bwbB1 PRO 243 HD3 0.13 0.28 0.05 -0.04 3.65 4.07 3bwbB1 THR 244 H 0.09 0.02 -0.28 -0.55 8.28 7.56 3bwbB1 THR 244 HA -0.19 0.17 0.28 -0.75 4.39 3.89 3bwbB1 THR 244 HB -0.20 -0.00 -0.06 -0.04 4.32 4.02 3bwbB1 THR 244 HG23 -0.36 -0.01 -0.08 -0.04 1.22 0.73 3bwbB1 TYR 245 H 0.14 0.17 -0.36 -0.55 8.29 7.69 3bwbB1 TYR 245 HA -0.04 0.15 0.51 -0.75 4.56 4.43 3bwbB1 TYR 245 HB2 -0.03 0.01 0.04 -0.04 3.06 3.03 3bwbB1 TYR 245 HB3 0.02 -0.17 0.00 -0.04 2.98 2.79 3bwbB1 TYR 245 HD2 -0.02 -0.10 -0.07 -0.04 7.15 6.91 3bwbB1 TYR 245 HE2 -0.00 -0.04 0.02 -0.04 6.85 6.79 3bwbB1 PRO 246 HA -0.10 0.14 0.32 -0.51 4.44 4.28 3bwbB1 PRO 246 HB2 -0.14 -0.13 0.07 -0.04 2.28 2.05 3bwbB1 PRO 246 HB3 -0.12 0.13 0.06 -0.04 2.02 2.05 3bwbB1 PRO 246 HG2 -0.54 -0.01 0.10 -0.04 2.03 1.54 3bwbB1 PRO 246 HG3 -0.27 0.13 0.12 -0.04 2.03 1.97 3bwbB1 PRO 246 HD2 -1.82 -0.00 0.22 -0.04 3.68 2.04 3bwbB1 PRO 246 HD3 -0.45 0.20 0.24 -0.04 3.65 3.60 3bwbB1 CYS 247 H 0.15 -0.07 -0.20 -0.55 8.50 7.84 3bwbB1 CYS 247 HA -0.05 0.22 0.68 -0.75 4.58 4.68 3bwbB1 CYS 247 HB2 -0.03 0.05 0.06 -0.04 2.97 3.01 3bwbB1 CYS 247 HB3 0.14 -0.05 0.03 -0.04 2.97 3.04 3bwbB1 GLY 248 H 0.22 0.02 -0.28 -0.55 8.43 7.84 3bwbB1 GLY 248 HA2 0.15 0.27 0.28 -0.51 4.01 4.19 3bwbB1 GLY 248 HA3 0.12 0.15 0.59 -0.51 4.01 4.35 3bwbB1 SER 249 H 0.24 -0.08 -0.22 -0.55 8.46 7.86 3bwbB1 SER 249 HA 0.03 0.08 0.66 -0.75 4.49 4.51 3bwbB1 SER 249 HB2 0.07 0.09 0.09 -0.04 3.95 4.15 3bwbB1 SER 249 HB3 0.14 0.19 -0.09 -0.04 3.93 4.13 3bwbB1 ILE 250 H -0.19 0.09 0.06 -0.55 8.25 7.67 3bwbB1 ILE 250 HA -0.30 0.03 0.51 -0.75 4.18 3.66 3bwbB1 ILE 250 HB -1.03 -0.11 0.08 -0.04 1.89 0.80 3bwbB1 ILE 250 HG12 -0.16 0.17 0.18 -0.04 1.49 1.64 3bwbB1 ILE 250 HG13 -0.50 -0.12 0.08 -0.04 1.21 0.62 3bwbB1 ILE 250 HG23 -0.11 0.01 -0.14 -0.04 0.93 0.64 3bwbB1 ILE 250 HD13 -0.24 -0.02 0.04 -0.04 0.88 0.62 3bwbB1 GLY 251 H -0.09 0.29 -0.01 -0.55 8.43 8.08 3bwbB1 GLY 251 HA2 -0.33 0.14 0.43 -0.51 4.01 3.74 3bwbB1 GLY 251 HA3 -0.66 0.09 0.38 -0.51 4.01 3.31 3bwbB1 THR 252 H -0.61 0.73 0.33 -0.55 8.28 8.18 3bwbB1 THR 252 HA -0.15 0.02 1.04 -0.75 4.39 4.54 3bwbB1 THR 252 HB -0.24 -0.07 -0.15 -0.04 4.32 3.82 3bwbB1 THR 252 HG23 -0.27 0.02 -0.10 -0.04 1.22 0.83 3bwbB1 LEU 253 H -0.04 0.80 0.32 -0.55 8.37 8.90 3bwbB1 LEU 253 HA 0.01 0.20 0.89 -0.75 4.35 4.69 3bwbB1 LEU 253 HB2 0.00 -0.01 0.17 -0.04 1.64 1.76 3bwbB1 LEU 253 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.58 3bwbB1 LEU 253 HG 0.16 -0.12 -0.11 -0.04 1.64 1.53 3bwbB1 LEU 253 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 3bwbB1 LEU 253 HD23 0.14 0.02 -0.15 -0.04 0.89 0.85 3bwbB1 VAL 254 H 0.06 0.89 0.38 -0.55 8.24 9.02 3bwbB1 VAL 254 HA -0.02 0.14 0.99 -0.75 4.13 4.49 3bwbB1 VAL 254 HB 0.23 0.03 0.12 -0.04 2.12 2.46 3bwbB1 VAL 254 HG13 0.08 0.01 -0.21 -0.04 0.97 0.81 3bwbB1 VAL 254 HG23 0.06 -0.01 -0.19 -0.04 0.95 0.77 3bwbB1 CYS 255 H -0.09 0.77 0.37 -0.55 8.50 9.01 3bwbB1 CYS 255 HA -0.09 0.24 0.99 -0.75 4.58 4.97 3bwbB1 CYS 255 HB2 -0.72 -0.07 0.14 -0.04 2.97 2.28 3bwbB1 CYS 255 HB3 -0.79 0.04 -0.02 -0.04 2.97 2.16 3bwbB1 SER 256 H 0.07 0.72 0.36 -0.55 8.46 9.07 3bwbB1 SER 256 HA 0.15 0.23 1.00 -0.75 4.49 5.12 3bwbB1 SER 256 HB2 0.05 -0.02 -0.05 -0.04 3.95 3.89 3bwbB1 SER 256 HB3 0.06 -0.04 0.14 -0.04 3.93 4.04 3bwbB1 LYS 257 H 0.18 0.63 0.29 -0.55 8.42 8.97 3bwbB1 LYS 257 HA 0.02 -0.07 0.61 -0.75 4.32 4.13 3bwbB1 LYS 257 HB2 0.04 0.02 0.11 -0.04 1.87 2.00 3bwbB1 LYS 257 HB3 0.03 0.13 0.16 -0.04 1.79 2.06 3bwbB1 LYS 257 HG2 -0.09 -0.06 0.00 -0.04 1.46 1.27 3bwbB1 LYS 257 HG3 -0.28 -0.06 0.02 -0.04 1.46 1.10 3bwbB1 LYS 257 HD2 -0.09 0.05 -0.05 -0.04 1.69 1.55 3bwbB1 LYS 257 HD3 -0.03 -0.01 -0.11 -0.04 1.68 1.49 3bwbB1 LYS 257 HE2 -0.09 -0.14 -0.02 -0.04 2.99 2.70 3bwbB1 LYS 257 HE3 -0.16 0.03 -0.03 -0.04 2.99 2.80 3bwbB1 LYS 258 H 0.05 0.13 0.08 -0.55 8.42 8.12 3bwbB1 LYS 258 HA 0.00 0.03 0.58 -0.75 4.32 4.18 3bwbB1 LYS 258 HB2 0.01 0.12 0.23 -0.04 1.87 2.18 3bwbB1 LYS 258 HB3 0.00 -0.03 0.06 -0.04 1.79 1.79 3bwbB1 LYS 258 HG2 -0.01 0.06 -0.01 -0.04 1.46 1.46 3bwbB1 LYS 258 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.45 3bwbB1 LYS 258 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 3bwbB1 LYS 258 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3bwbB1 LYS 258 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3bwbB1 LYS 258 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 3bwbB1 ALA 259 H -0.00 0.08 0.22 -0.55 8.40 8.15 3bwbB1 ALA 259 HA 0.01 0.10 0.35 -0.75 4.34 4.05 3bwbB1 ALA 259 HB3 -0.00 0.01 0.14 -0.04 1.41 1.51 3bwbB1 GLY 260 H 0.00 0.19 0.12 -0.55 8.43 8.19 3bwbB1 GLY 260 HA2 -0.01 -0.00 0.29 -0.51 4.01 3.79 3bwbB1 GLY 260 HA3 -0.01 0.06 0.39 -0.51 4.01 3.94 3bwbB1 VAL 261 H -0.00 0.20 -0.49 -0.55 8.24 7.40 3bwbB1 VAL 261 HA -0.02 0.05 0.44 -0.75 4.13 3.86 3bwbB1 VAL 261 HB 0.01 0.01 0.08 -0.04 2.12 2.18 3bwbB1 VAL 261 HG13 -0.00 -0.02 -0.19 -0.04 0.97 0.71 3bwbB1 VAL 261 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.81 3bwbB1 ASP 262 H -0.03 0.23 0.14 -0.55 8.40 8.19 3bwbB1 ASP 262 HA -0.07 0.11 0.77 -0.75 4.63 4.69 3bwbB1 ASP 262 HB2 -0.04 0.05 0.08 -0.04 2.71 2.76 3bwbB1 ASP 262 HB3 -0.04 0.04 0.22 -0.04 2.70 2.88 3bwbB1 VAL 263 H -0.11 0.30 -0.08 -0.55 8.24 7.79 3bwbB1 VAL 263 HA -0.02 0.17 0.26 -0.75 4.13 3.79 3bwbB1 VAL 263 HB 0.00 0.03 0.00 -0.04 2.12 2.12 3bwbB1 VAL 263 HG13 0.00 0.03 -0.13 -0.04 0.97 0.84 3bwbB1 VAL 263 HG23 -0.30 0.01 -0.17 -0.04 0.95 0.45 3bwbB1 THR 264 H -0.28 -0.02 -0.55 -0.55 8.28 6.88 3bwbB1 THR 264 HA -0.88 0.12 0.33 -0.75 4.39 3.20 3bwbB1 THR 264 HB -0.16 0.04 0.07 -0.04 4.32 4.23 3bwbB1 THR 264 HG23 -0.60 -0.01 -0.03 -0.04 1.22 0.54 3bwbB1 LYS 265 H -0.04 0.34 -0.33 -0.55 8.42 7.83 3bwbB1 LYS 265 HA 0.03 0.14 0.77 -0.75 4.32 4.51 3bwbB1 LYS 265 HB2 -0.03 0.04 0.04 -0.04 1.87 1.89 3bwbB1 LYS 265 HB3 -0.02 0.01 -0.01 -0.04 1.79 1.73 3bwbB1 LYS 265 HG2 -0.02 -0.10 -0.23 -0.04 1.46 1.07 3bwbB1 LYS 265 HG3 -0.02 -0.04 -0.04 -0.04 1.46 1.32 3bwbB1 LYS 265 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 3bwbB1 LYS 265 HD3 0.03 0.12 -0.07 -0.04 1.68 1.71 3bwbB1 LYS 265 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3bwbB1 LYS 265 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3bwbB1 PRO 266 HA -0.24 0.11 0.16 -0.51 4.44 3.97 3bwbB1 PRO 266 HB2 -0.12 -0.07 -0.16 -0.04 2.28 1.89 3bwbB1 PRO 266 HB3 -0.24 0.03 -0.11 -0.04 2.02 1.66 3bwbB1 PRO 266 HG2 -0.18 -0.14 0.07 -0.04 2.03 1.74 3bwbB1 PRO 266 HG3 -0.76 0.08 0.00 -0.04 2.03 1.32 3bwbB1 PRO 266 HD2 -0.10 0.02 0.12 -0.04 3.68 3.69 3bwbB1 PRO 266 HD3 -0.09 0.22 0.13 -0.04 3.65 3.87 3bwbB1 LEU 267 H -0.01 0.31 0.23 -0.55 8.37 8.36 3bwbB1 LEU 267 HA -0.02 0.03 0.55 -0.75 4.35 4.16 3bwbB1 LEU 267 HB2 0.01 0.04 0.06 -0.04 1.64 1.72 3bwbB1 LEU 267 HB3 0.01 0.06 -0.31 -0.04 1.64 1.37 3bwbB1 LEU 267 HG -0.02 -0.07 -0.01 -0.04 1.64 1.50 3bwbB1 LEU 267 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.84 3bwbB1 LEU 267 HD23 -0.04 0.02 -0.15 -0.04 0.89 0.68 3bwbB1 ARG 268 H 0.03 0.70 0.08 -0.55 8.46 8.73 3bwbB1 ARG 268 HA 0.02 0.15 0.77 -0.75 4.34 4.53 3bwbB1 ARG 268 HB2 0.10 0.01 0.16 -0.04 1.90 2.13 3bwbB1 ARG 268 HB3 0.07 -0.07 0.01 -0.04 1.80 1.77 3bwbB1 ARG 268 HG2 0.04 -0.01 -0.04 -0.04 1.67 1.62 3bwbB1 ARG 268 HG3 0.05 0.03 -0.27 -0.04 1.67 1.44 3bwbB1 ARG 268 HD2 0.08 -0.14 -0.02 -0.04 3.22 3.10 3bwbB1 ARG 268 HD3 0.07 0.33 -0.07 -0.04 3.22 3.51 3bwbB1 PRO 269 HA -0.02 0.01 0.40 -0.51 4.44 4.32 3bwbB1 PRO 269 HB2 -0.04 -0.11 0.03 -0.04 2.28 2.12 3bwbB1 PRO 269 HB3 -0.05 -0.03 0.07 -0.04 2.02 1.97 3bwbB1 PRO 269 HG2 -0.03 0.01 0.02 -0.04 2.03 1.99 3bwbB1 PRO 269 HG3 -0.04 0.14 -0.03 -0.04 2.03 2.06 3bwbB1 PRO 269 HD2 -0.01 0.07 0.10 -0.04 3.68 3.80 3bwbB1 PRO 269 HD3 -0.02 0.40 -0.35 -0.04 3.65 3.64 3bwbB1 VAL 270 H 0.04 0.13 0.18 -0.55 8.24 8.04 3bwbB1 VAL 270 HA -0.11 0.18 0.43 -0.75 4.13 3.88 3bwbB1 VAL 270 HB 0.23 0.08 0.09 -0.04 2.12 2.48 3bwbB1 VAL 270 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 3bwbB1 VAL 270 HG23 -0.28 0.00 0.00 -0.04 0.95 0.63 3bwbB1 GLU 271 H -0.08 0.01 -0.32 -0.55 8.60 7.67 3bwbB1 GLU 271 HA -0.12 0.05 0.32 -0.75 4.29 3.78 3bwbB1 GLU 271 HB2 -0.07 0.01 -0.02 -0.04 2.09 1.97 3bwbB1 GLU 271 HB3 -0.07 0.05 -0.03 -0.04 1.99 1.90 3bwbB1 GLU 271 HG2 -0.06 0.04 0.01 -0.04 2.34 2.28 3bwbB1 GLU 271 HG3 -0.08 0.05 0.02 -0.04 2.34 2.28 3bwbB1 ASP 272 H -0.09 0.29 -0.46 -0.55 8.40 7.60 3bwbB1 ASP 272 HA -0.07 0.09 0.44 -0.75 4.63 4.35 3bwbB1 ASP 272 HB2 -0.05 0.18 0.04 -0.04 2.71 2.84 3bwbB1 ASP 272 HB3 -0.04 -0.02 0.07 -0.04 2.70 2.67 3bwbB1 PRO 274 HA -0.09 -0.01 0.10 -0.51 4.44 3.94 3bwbB1 PRO 274 HB2 0.04 0.00 -0.04 -0.04 2.28 2.24 3bwbB1 PRO 274 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.05 3bwbB1 PRO 274 HG2 0.04 0.01 0.08 -0.04 2.03 2.12 3bwbB1 PRO 274 HG3 -0.00 0.03 0.19 -0.04 2.03 2.20 3bwbB1 PRO 274 HD2 0.07 -0.02 0.11 -0.04 3.68 3.81 3bwbB1 PRO 274 HD3 -0.02 0.05 -0.26 -0.04 3.65 3.37 3bwbB1 PHE 275 H -0.18 0.27 0.15 -0.55 8.34 8.03 3bwbB1 PHE 275 HA -0.03 0.11 0.52 -0.75 4.62 4.47 3bwbB1 PHE 275 HB2 -0.02 -0.02 0.12 -0.04 3.15 3.18 3bwbB1 PHE 275 HB3 -0.03 0.07 0.11 -0.04 3.06 3.16 3bwbB1 PHE 275 HD2 -0.09 -0.01 -0.10 -0.04 7.28 7.04 3bwbB1 PHE 275 HE2 -0.44 -0.05 -0.10 -0.04 7.38 6.76 3bwbB1 PHE 275 HZ -0.86 0.00 -0.09 -0.04 7.32 6.34 3bwbB1 ALA 276 H -0.42 0.18 -0.38 -0.55 8.40 7.23 3bwbB1 ALA 276 HA -0.24 0.03 0.26 -0.75 4.34 3.64 3bwbB1 ALA 276 HB3 -0.21 0.13 -0.03 -0.04 1.41 1.25 3bwbB1 LYS 277 H -0.06 0.18 -0.25 -0.55 8.42 7.74 3bwbB1 LYS 277 HA -0.03 0.13 0.43 -0.75 4.32 4.09 3bwbB1 LYS 277 HB2 -0.02 0.03 0.02 -0.04 1.87 1.86 3bwbB1 LYS 277 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 3bwbB1 LYS 277 HG2 -0.05 -0.04 -0.02 -0.04 1.46 1.30 3bwbB1 LYS 277 HG3 -0.03 -0.01 0.01 -0.04 1.46 1.39 3bwbB1 LYS 277 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 3bwbB1 LYS 277 HD3 -0.04 0.07 -0.03 -0.04 1.68 1.63 3bwbB1 LYS 277 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.87 3bwbB1 LYS 277 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 3bwbB1 ASP 278 H 0.05 0.38 -0.41 -0.55 8.40 7.87 3bwbB1 ASP 278 HA 0.02 0.08 0.66 -0.75 4.63 4.63 3bwbB1 ASP 278 HB2 0.13 0.17 0.11 -0.04 2.71 3.08 3bwbB1 ASP 278 HB3 0.06 -0.07 0.09 -0.04 2.70 2.74 3bwbB1 LEU 279 H 0.07 0.34 -0.20 -0.55 8.37 8.02 3bwbB1 LEU 279 HA 0.10 -0.03 0.53 -0.75 4.35 4.20 3bwbB1 LEU 279 HB2 0.08 0.25 0.11 -0.04 1.64 2.04 3bwbB1 LEU 279 HB3 0.18 -0.26 0.10 -0.04 1.64 1.62 3bwbB1 LEU 279 HG 0.17 0.11 0.02 -0.04 1.64 1.91 3bwbB1 LEU 279 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.89 3bwbB1 LEU 279 HD23 0.24 -0.02 -0.05 -0.04 0.89 1.02 3bwbB1 LYS 280 H 0.02 -0.01 0.17 -0.55 8.42 8.04 3bwbB1 LYS 280 HA -0.14 0.28 0.83 -0.75 4.32 4.54 3bwbB1 LYS 280 HB2 -1.04 -0.10 0.04 -0.04 1.87 0.73 3bwbB1 LYS 280 HB3 -0.76 0.01 0.09 -0.04 1.79 1.09 3bwbB1 LYS 280 HG2 -0.20 0.13 -0.15 -0.04 1.46 1.20 3bwbB1 LYS 280 HG3 -0.20 0.00 0.00 -0.04 1.46 1.23 3bwbB1 LYS 280 HD2 -0.77 -0.07 0.02 -0.04 1.69 0.83 3bwbB1 LYS 280 HD3 -0.35 0.01 0.01 -0.04 1.68 1.31 3bwbB1 LYS 280 HE2 -0.05 -0.03 0.01 -0.04 2.99 2.88 3bwbB1 LYS 280 HE3 -0.08 0.07 -0.00 -0.04 2.99 2.94 3bwbB1 TYR 281 H 0.23 -0.11 0.01 -0.55 8.29 7.87 3bwbB1 TYR 281 HA 0.12 0.24 0.88 -0.75 4.56 5.05 3bwbB1 TYR 281 HB2 0.54 -0.03 -0.16 -0.04 3.06 3.37 3bwbB1 TYR 281 HB3 0.32 -0.10 0.09 -0.04 2.98 3.25 3bwbB1 TYR 281 HD2 0.25 -0.04 -0.10 -0.04 7.15 7.22 3bwbB1 TYR 281 HE2 0.13 0.05 -0.01 -0.04 6.85 6.98 3bwbB1 TYR 282 H 0.48 -0.06 0.10 -0.55 8.29 8.26 3bwbB1 TYR 282 HA 0.15 0.12 0.29 -0.75 4.56 4.37 3bwbB1 TYR 282 HB2 0.33 -0.03 -0.05 -0.04 3.06 3.26 3bwbB1 TYR 282 HB3 0.23 -0.06 0.07 -0.04 2.98 3.18 3bwbB1 TYR 282 HD2 0.11 -0.02 -0.17 -0.04 7.15 7.03 3bwbB1 TYR 282 HE2 0.19 -0.02 -0.10 -0.04 6.85 6.88 3bwbB1 ASP 283 H -0.53 0.41 0.27 -0.55 8.40 8.00 3bwbB1 ASP 283 HA -0.29 0.05 0.19 -0.75 4.63 3.83 3bwbB1 ASP 283 HB2 -0.14 -0.13 0.17 -0.04 2.71 2.57 3bwbB1 ASP 283 HB3 -0.11 0.26 0.10 -0.04 2.70 2.91 3bwbB1 SER 284 H -0.17 0.09 0.14 -0.55 8.46 7.97 3bwbB1 SER 284 HA -0.15 0.15 0.34 -0.75 4.49 4.07 3bwbB1 SER 284 HB2 -0.09 -0.03 0.10 -0.04 3.95 3.90 3bwbB1 SER 284 HB3 -0.08 0.11 0.07 -0.04 3.93 3.99 3bwbB1 GLU 285 H -0.12 -0.00 -0.29 -0.55 8.60 7.64 3bwbB1 GLU 285 HA -0.03 0.10 0.40 -0.75 4.29 4.00 3bwbB1 GLU 285 HB2 -0.08 0.00 0.05 -0.04 2.09 2.02 3bwbB1 GLU 285 HB3 -0.05 0.04 0.09 -0.04 1.99 2.02 3bwbB1 GLU 285 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.21 3bwbB1 GLU 285 HG3 -0.05 0.01 0.01 -0.04 2.34 2.28 3bwbB1 HIS 287 HA 0.15 -0.07 0.30 -0.75 4.63 4.25 3bwbB1 HIS 287 HB2 -0.11 -0.08 0.01 -0.04 3.26 3.04 3bwbB1 HIS 287 HB3 0.01 0.13 0.08 -0.04 3.20 3.37 3bwbB1 HIS 287 HD2 0.20 0.20 -0.45 -0.04 6.97 6.88 3bwbB1 HIS 287 HE1 0.24 0.20 -0.03 -0.04 7.75 8.11 3bwbB1 LYS 288 H 0.16 0.45 -0.45 -0.55 8.42 8.03 3bwbB1 LYS 288 HA 0.30 0.25 0.51 -0.75 4.32 4.62 3bwbB1 LYS 288 HB2 0.07 0.03 0.21 -0.04 1.87 2.14 3bwbB1 LYS 288 HB3 0.08 -0.11 0.07 -0.04 1.79 1.80 3bwbB1 LYS 288 HG2 0.11 0.21 0.21 -0.04 1.46 1.95 3bwbB1 LYS 288 HG3 0.12 0.05 0.15 -0.04 1.46 1.73 3bwbB1 LYS 288 HD2 0.03 -0.07 0.03 -0.04 1.69 1.64 3bwbB1 LYS 288 HD3 0.01 -0.05 0.05 -0.04 1.68 1.66 3bwbB1 LYS 288 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.99 3bwbB1 LYS 288 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93 3bwbB1 ALA 289 H 0.05 0.54 0.29 -0.55 8.40 8.73 3bwbB1 ALA 289 HA 0.05 0.01 0.51 -0.75 4.34 4.15 3bwbB1 ALA 289 HB3 0.02 -0.01 0.05 -0.04 1.41 1.43 3bwbB1 SER 290 H -0.00 0.23 -0.38 -0.55 8.46 7.75 3bwbB1 SER 290 HA -0.11 0.07 0.29 -0.75 4.49 4.00 3bwbB1 SER 290 HB2 -0.32 0.04 0.05 -0.04 3.95 3.68 3bwbB1 SER 290 HB3 -0.11 -0.04 0.07 -0.04 3.93 3.81 3bwbB1 PHE 291 H 0.11 0.34 -0.30 -0.55 8.34 7.94 3bwbB1 PHE 291 HA -0.04 0.21 0.65 -0.75 4.62 4.69 3bwbB1 PHE 291 HB2 -0.01 0.13 0.08 -0.04 3.15 3.30 3bwbB1 PHE 291 HB3 -0.01 -0.10 0.11 -0.04 3.06 3.02 3bwbB1 PHE 291 HD2 -0.05 0.12 -0.09 -0.04 7.28 7.22 3bwbB1 PHE 291 HE2 -0.33 0.03 -0.22 -0.04 7.38 6.81 3bwbB1 PHE 291 HZ -0.14 -0.01 -0.17 -0.04 7.32 6.96 3bwbB1 ALA 292 H 0.05 0.43 -0.34 -0.55 8.40 7.99 3bwbB1 ALA 292 HA 0.03 0.01 0.76 -0.75 4.34 4.38 3bwbB1 ALA 292 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 3bwbB1 LEU 293 H -0.03 0.13 0.14 -0.55 8.37 8.06 3bwbB1 LEU 293 HA -0.10 0.22 0.72 -0.75 4.35 4.43 3bwbB1 LEU 293 HB2 -0.14 -0.08 -0.03 -0.04 1.64 1.34 3bwbB1 LEU 293 HB3 -0.26 -0.06 -0.12 -0.04 1.64 1.16 3bwbB1 LEU 293 HG 0.01 0.18 -0.18 -0.04 1.64 1.60 3bwbB1 LEU 293 HD13 -0.09 -0.03 -0.00 -0.04 0.93 0.77 3bwbB1 LEU 293 HD23 0.06 0.03 -0.17 -0.04 0.89 0.77 3bwbB1 PRO 294 HA -0.10 0.09 0.52 -0.51 4.44 4.44 3bwbB1 PRO 294 HB2 -1.03 -0.11 -0.02 -0.04 2.28 1.08 3bwbB1 PRO 294 HB3 -0.07 0.02 0.11 -0.04 2.02 2.04 3bwbB1 PRO 294 HG2 -0.29 0.03 0.04 -0.04 2.03 1.77 3bwbB1 PRO 294 HG3 -0.04 0.10 0.07 -0.04 2.03 2.12 3bwbB1 PRO 294 HD2 -0.37 0.06 0.15 -0.04 3.68 3.48 3bwbB1 PRO 294 HD3 -0.14 0.30 0.18 -0.04 3.65 3.96 3bwbB1 ARG 295 H -0.04 0.16 0.18 -0.55 8.46 8.21 3bwbB1 ARG 295 HA -0.07 0.15 0.32 -0.75 4.34 3.99 3bwbB1 ARG 295 HB2 0.05 -0.03 0.14 -0.04 1.90 2.01 3bwbB1 ARG 295 HB3 0.02 0.03 0.05 -0.04 1.80 1.87 3bwbB1 ARG 295 HG2 -0.01 0.08 0.07 -0.04 1.67 1.77 3bwbB1 ARG 295 HG3 0.02 -0.00 0.10 -0.04 1.67 1.75 3bwbB1 ARG 295 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 3bwbB1 ARG 295 HD3 0.02 0.02 0.03 -0.04 3.22 3.24 3bwbB1 PHE 296 H 0.04 0.08 -0.16 -0.55 8.34 7.75 3bwbB1 PHE 296 HA 0.01 0.10 0.39 -0.75 4.62 4.36 3bwbB1 PHE 296 HB2 -0.04 0.04 0.09 -0.04 3.15 3.20 3bwbB1 PHE 296 HB3 -0.04 -0.02 0.08 -0.04 3.06 3.04 3bwbB1 PHE 296 HD2 -0.15 -0.03 -0.13 -0.04 7.28 6.93 3bwbB1 PHE 296 HE2 -0.54 0.14 -0.05 -0.04 7.38 6.89 3bwbB1 PHE 296 HZ -1.85 -0.02 -0.14 -0.04 7.32 5.26 3bwbB1 ALA 297 H -0.74 0.34 -0.57 -0.55 8.40 6.88 3bwbB1 ALA 297 HA -0.46 0.17 0.85 -0.75 4.34 4.15 3bwbB1 ALA 297 HB3 -0.75 0.02 0.02 -0.04 1.41 0.65 3bwbB1 ARG 298 H -0.20 0.39 -0.13 -0.55 8.46 7.96 3bwbB1 ARG 298 HA -0.18 0.08 0.33 -0.75 4.34 3.83 3bwbB1 ARG 298 HB2 -0.06 -0.00 0.10 -0.04 1.90 1.90 3bwbB1 ARG 298 HB3 -0.10 0.07 0.03 -0.04 1.80 1.76 3bwbB1 ARG 298 HG2 0.00 0.07 0.04 -0.04 1.67 1.74 3bwbB1 ARG 298 HG3 -0.01 -0.03 -0.29 -0.04 1.67 1.30 3bwbB1 ARG 298 HD2 -0.01 0.00 0.01 -0.04 3.22 3.17 3bwbB1 ARG 298 HD3 -0.01 -0.06 0.08 -0.04 3.22 3.19 3bwbB1 HIS 299 H -0.12 0.13 -0.36 -0.55 8.41 7.51 3bwbB1 HIS 299 HA -0.04 0.09 0.47 -0.75 4.63 4.40 3bwbB1 HIS 299 HB2 -0.03 0.04 0.06 -0.04 3.26 3.30 3bwbB1 HIS 299 HB3 -0.03 -0.01 0.04 -0.04 3.20 3.16 3bwbB1 HIS 299 HD2 -0.04 0.02 -0.25 -0.04 6.97 6.65 3bwbB1 HIS 299 HE1 -0.02 0.16 0.12 -0.04 7.75 7.97 3bwbB1 ILE 300 H -0.46 0.34 -0.40 -0.55 8.25 7.18 3bwbB1 ILE 300 HA -0.11 0.06 0.52 -0.75 4.18 3.90 3bwbB1 ILE 300 HB -0.27 0.08 0.08 -0.04 1.89 1.74 3bwbB1 ILE 300 HG12 -0.29 -0.06 -0.08 -0.04 1.49 1.02 3bwbB1 ILE 300 HG13 -0.64 -0.05 0.01 -0.04 1.21 0.49 3bwbB1 ILE 300 HG23 -0.15 -0.00 -0.15 -0.04 0.93 0.58 3bwbB1 ILE 300 HD13 -0.57 -0.01 -0.00 -0.04 0.88 0.26 3bwbB1 ASN 301 H -0.08 0.20 -0.09 -0.55 8.53 8.02 3bwbB1 ASN 301 HA 0.02 0.21 0.75 -0.75 4.76 4.98 3bwbB1 ASN 301 HB2 -0.00 0.03 0.17 -0.04 2.88 3.04 3bwbB1 ASN 301 HB3 0.03 -0.00 0.10 -0.04 2.79 2.88 3bwbB1 ASN 301 HD21 0.25 0.32 0.19 -0.04 7.03 7.75 3bwbB1 ASN 301 HD22 0.13 0.24 0.19 -0.04 7.74 8.26 3bwbB1 ASN 302 H -0.01 0.25 -0.08 -0.55 8.53 8.14 3bwbB1 ASN 302 HA 0.00 0.10 0.34 -0.75 4.76 4.45 3bwbB1 ASN 302 HB2 0.02 -0.00 0.06 -0.04 2.88 2.92 3bwbB1 ASN 302 HB3 0.01 -0.03 0.05 -0.04 2.79 2.78 3bwbB1 ASN 302 HD21 0.00 -0.04 -0.05 -0.04 7.03 6.90 3bwbB1 ASN 302 HD22 0.02 -0.04 -0.05 -0.04 7.74 7.62