============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 4 0.840 15.483 22.420 30.062 -99.200 -91.000 HIS 13 0.900 18.994 18.604 47.946 -99.200 -91.000 TYR 16 0.840 16.214 25.800 51.037 -99.200 -91.000 TYR 21 0.840 24.841 29.331 45.615 -99.200 -91.000 TYR 23 0.840 21.722 39.172 50.220 -99.200 -91.000 PHE 24 1.000 16.794 31.398 44.640 -99.200 -91.000 TRP 40 1.040 8.759 22.989 54.974 -99.200 -91.000 TRP6 40 1.020 8.709 21.042 56.311 -99.200 -91.000 TRP 48 1.040 3.008 26.681 48.897 -99.200 -91.000 TRP6 48 1.020 1.371 27.870 47.691 -99.200 -91.000 HIS 52 0.900 17.507 20.393 55.153 -99.200 -91.000 PHE 80 1.000 7.377 29.026 45.386 -99.200 -91.000 TRP 89 1.040 19.616 36.648 38.312 -99.200 -91.000 TRP6 89 1.020 19.183 35.091 36.592 -99.200 -91.000 HIS 90 0.900 12.917 36.854 33.024 -99.200 -91.000 HIS 93 0.900 21.229 38.882 35.652 -99.200 -91.000 HIS 96 0.900 16.927 33.875 32.646 -99.200 -91.000 PHE 108 1.000 0.801 20.715 45.405 -99.200 -91.000 PHE 119 1.000 3.820 25.259 42.772 -99.200 -91.000 TYR 132 0.840 8.586 25.356 27.096 -99.200 -91.000 HIS 141 0.900 1.823 16.740 19.969 -99.200 -91.000 TRP 153 1.040 12.004 18.327 26.776 -99.200 -91.000 TRP6 153 1.020 10.802 19.439 28.473 -99.200 -91.000 PHE 163 1.000 13.402 32.276 36.212 -99.200 -91.000 PHE 165 1.000 8.818 27.485 38.915 -99.200 -91.000 PHE 178 1.000 -4.276 9.382 59.585 -99.200 -91.000 TRP 182 1.040 2.572 10.220 49.138 -99.200 -91.000 TRP6 182 1.020 4.450 8.838 48.774 -99.200 -91.000 TYR 187 0.840 1.232 20.686 39.168 -99.200 -91.000 HIS 190 0.900 -3.886 21.946 38.678 -99.200 -91.000 PHE 206 1.000 7.039 20.657 32.134 -99.200 -91.000 HIS 210 0.900 12.199 11.765 44.948 -99.200 -91.000 TYR 221 0.840 2.666 7.760 39.531 -99.200 -91.000 TRP 229 1.040 -1.727 14.528 31.857 -99.200 -91.000 TRP6 229 1.020 -1.457 16.325 30.355 -99.200 -91.000 PHE 230 1.000 3.386 11.650 37.240 -99.200 -91.000 PHE 233 1.000 10.080 9.471 34.064 -99.200 -91.000 TYR 240 0.840 17.877 7.165 37.797 -99.200 -91.000 TRP 249 1.040 11.712 3.640 28.646 -99.200 -91.000 TRP6 249 1.020 10.680 5.022 30.257 -99.200 -91.000 TYR 250 0.840 14.310 7.182 32.695 -99.200 -91.000 HIS 254 0.900 13.146 12.972 22.102 -99.200 -91.000 TYR 255 0.840 9.537 9.893 28.799 -99.200 -91.000 HIS 262 0.900 27.346 13.669 46.987 -99.200 -91.000 HIS 272 0.900 34.271 22.941 49.946 -99.200 -91.000 HIS 289 0.900 21.653 7.368 27.537 -99.200 -91.000 PHE 292 1.000 18.126 19.452 34.521 -99.200 -91.000 TRP 297 1.040 29.833 18.792 43.609 -99.200 -91.000 TRP6 297 1.020 29.411 17.609 41.607 -99.200 -91.000 TYR 298 0.840 28.693 25.871 49.072 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4wA1 ALA 25 HA -0.00 -0.08 0.21 -0.75 4.34 3.72 3h4wA1 ALA 25 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 3h4wA1 THR 26 H -0.00 0.05 0.10 -0.55 8.28 7.87 3h4wA1 THR 26 HA -0.00 0.24 0.79 -0.75 4.39 4.66 3h4wA1 THR 26 HB -0.03 0.06 -0.12 -0.04 4.32 4.18 3h4wA1 THR 26 HG23 -0.02 0.01 -0.07 -0.04 1.22 1.10 3h4wA1 THR 27 H 0.00 0.15 0.16 -0.55 8.28 8.04 3h4wA1 THR 27 HA 0.05 0.01 0.93 -0.75 4.39 4.62 3h4wA1 THR 27 HB 0.13 0.29 -0.14 -0.04 4.32 4.55 3h4wA1 THR 27 HG23 0.02 0.03 -0.09 -0.04 1.22 1.14 3h4wA1 TYR 28 H 0.18 0.64 0.05 -0.55 8.29 8.61 3h4wA1 TYR 28 HA -0.20 0.08 0.34 -0.75 4.56 4.03 3h4wA1 TYR 28 HB2 -0.10 0.11 0.04 -0.04 3.06 3.07 3h4wA1 TYR 28 HB3 -0.57 0.00 -0.06 -0.04 2.98 2.31 3h4wA1 TYR 28 HD2 -0.73 -0.01 -0.08 -0.04 7.15 6.29 3h4wA1 TYR 28 HE2 -0.11 0.01 -0.12 -0.04 6.85 6.59 3h4wA1 GLY 29 H 0.06 -0.02 -0.44 -0.55 8.43 7.48 3h4wA1 GLY 29 HA2 -0.21 0.21 0.63 -0.51 4.01 4.12 3h4wA1 GLY 29 HA3 0.18 0.04 0.26 -0.51 4.01 3.98 3h4wA1 THR 30 H -0.05 0.31 -0.18 -0.55 8.28 7.81 3h4wA1 THR 30 HA 0.01 0.32 1.00 -0.75 4.39 4.96 3h4wA1 THR 30 HB 0.01 0.04 0.23 -0.04 4.32 4.56 3h4wA1 THR 30 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 3h4wA1 SER 31 H -0.18 0.21 -0.11 -0.55 8.46 7.84 3h4wA1 SER 31 HA -0.10 0.16 1.02 -0.75 4.49 4.81 3h4wA1 SER 31 HB2 -0.14 0.03 -0.01 -0.04 3.95 3.79 3h4wA1 SER 31 HB3 -0.10 -0.11 -0.10 -0.04 3.93 3.57 3h4wA1 THR 32 H -0.13 0.69 0.25 -0.55 8.28 8.54 3h4wA1 THR 32 HA -0.28 0.36 0.82 -0.75 4.39 4.54 3h4wA1 THR 32 HB -0.08 -0.10 -0.04 -0.04 4.32 4.06 3h4wA1 THR 32 HG23 -0.07 -0.04 -0.34 -0.04 1.22 0.72 3h4wA1 SER 33 H -0.33 0.55 0.24 -0.55 8.46 8.38 3h4wA1 SER 33 HA -0.04 0.39 0.92 -0.75 4.49 5.01 3h4wA1 SER 33 HB2 -0.00 -0.03 0.22 -0.04 3.95 4.10 3h4wA1 SER 33 HB3 -0.13 0.01 -0.06 -0.04 3.93 3.71 3h4wA1 VAL 34 H 0.08 0.33 0.28 -0.55 8.24 8.39 3h4wA1 VAL 34 HA 0.12 0.18 1.13 -0.75 4.13 4.80 3h4wA1 VAL 34 HB 0.13 0.17 0.18 -0.04 2.12 2.56 3h4wA1 VAL 34 HG13 0.22 -0.02 -0.05 -0.04 0.97 1.08 3h4wA1 VAL 34 HG23 0.14 0.07 -0.12 -0.04 0.95 0.99 3h4wA1 GLY 35 H 0.05 0.58 0.42 -0.55 8.43 8.93 3h4wA1 GLY 35 HA2 0.04 0.21 1.12 -0.51 4.01 4.88 3h4wA1 GLY 35 HA3 0.02 -0.07 0.27 -0.51 4.01 3.71 3h4wA1 VAL 36 H 0.02 0.68 0.33 -0.55 8.24 8.72 3h4wA1 VAL 36 HA 0.01 0.23 1.09 -0.75 4.13 4.70 3h4wA1 VAL 36 HB 0.09 -0.01 0.19 -0.04 2.12 2.35 3h4wA1 VAL 36 HG13 0.18 0.01 -0.12 -0.04 0.97 0.99 3h4wA1 VAL 36 HG23 0.17 0.01 -0.17 -0.04 0.95 0.92 3h4wA1 HIS 37 H 0.06 0.61 0.27 -0.55 8.41 8.81 3h4wA1 HIS 37 HA -0.00 -0.01 0.55 -0.75 4.63 4.42 3h4wA1 HIS 37 HB2 -0.04 -0.03 0.02 -0.04 3.26 3.17 3h4wA1 HIS 37 HB3 -0.04 0.03 0.00 -0.04 3.20 3.15 3h4wA1 HIS 37 HD2 0.03 0.01 -0.12 -0.04 6.97 6.85 3h4wA1 HIS 37 HE1 0.00 0.03 -0.05 -0.04 7.75 7.69 3h4wA1 ASN 38 H -0.47 0.08 0.13 -0.55 8.53 7.73 3h4wA1 ASN 38 HA -0.15 0.02 0.36 -0.75 4.76 4.24 3h4wA1 ASN 38 HB2 -0.19 0.12 -0.30 -0.04 2.88 2.47 3h4wA1 ASN 38 HB3 -0.41 -0.07 0.22 -0.04 2.79 2.49 3h4wA1 ASN 38 HD21 -0.09 0.05 -0.02 -0.04 7.03 6.93 3h4wA1 ASN 38 HD22 -0.50 -0.04 0.04 -0.04 7.74 7.20 3h4wA1 ALA 39 H 0.04 0.42 0.10 -0.55 8.40 8.42 3h4wA1 ALA 39 HA 0.10 0.15 0.32 -0.75 4.34 4.16 3h4wA1 ALA 39 HB3 0.09 0.04 0.08 -0.04 1.41 1.57 3h4wA1 TYR 40 H -0.08 0.07 -0.36 -0.55 8.29 7.37 3h4wA1 TYR 40 HA 0.23 0.13 0.57 -0.75 4.56 4.73 3h4wA1 TYR 40 HB2 -0.00 -0.12 0.17 -0.04 3.06 3.07 3h4wA1 TYR 40 HB3 -0.02 0.06 0.06 -0.04 2.98 3.04 3h4wA1 TYR 40 HD2 0.02 0.12 0.08 -0.04 7.15 7.33 3h4wA1 TYR 40 HE2 0.02 -0.03 -0.00 -0.04 6.85 6.79 3h4wA1 GLU 41 H -0.37 0.40 -0.31 -0.55 8.60 7.78 3h4wA1 GLU 41 HA -0.15 0.06 0.61 -0.75 4.29 4.05 3h4wA1 GLU 41 HB2 -0.29 0.14 0.17 -0.04 2.09 2.07 3h4wA1 GLU 41 HB3 -0.21 -0.10 0.03 -0.04 1.99 1.66 3h4wA1 GLU 41 HG2 -1.07 -0.13 -0.01 -0.04 2.34 1.10 3h4wA1 GLU 41 HG3 -0.38 0.09 0.10 -0.04 2.34 2.11 3h4wA1 LYS 42 H -0.05 0.13 0.11 -0.55 8.42 8.06 3h4wA1 LYS 42 HA -0.06 0.42 0.20 -0.75 4.32 4.13 3h4wA1 LYS 42 HB2 -0.05 -0.08 0.07 -0.04 1.87 1.76 3h4wA1 LYS 42 HB3 -0.08 0.04 -0.00 -0.04 1.79 1.71 3h4wA1 LYS 42 HG2 -0.08 0.21 0.09 -0.04 1.46 1.63 3h4wA1 LYS 42 HG3 -0.01 -0.11 -0.18 -0.04 1.46 1.12 3h4wA1 LYS 42 HD2 -0.05 0.01 0.04 -0.04 1.69 1.64 3h4wA1 LYS 42 HD3 -0.04 0.04 0.09 -0.04 1.68 1.73 3h4wA1 LYS 42 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.83 3h4wA1 LYS 42 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3h4wA1 GLU 43 H -0.13 -0.01 -0.32 -0.55 8.60 7.59 3h4wA1 GLU 43 HA -0.13 0.12 0.34 -0.75 4.29 3.86 3h4wA1 GLU 43 HB2 -0.09 -0.03 0.03 -0.04 2.09 1.96 3h4wA1 GLU 43 HB3 -0.15 -0.04 -0.03 -0.04 1.99 1.72 3h4wA1 GLU 43 HG2 -0.12 0.07 -0.11 -0.04 2.34 2.15 3h4wA1 GLU 43 HG3 -0.05 0.01 0.04 -0.04 2.34 2.31 3h4wA1 LYS 44 H -0.33 0.26 -0.39 -0.55 8.42 7.40 3h4wA1 LYS 44 HA -1.66 0.10 0.73 -0.75 4.32 2.74 3h4wA1 LYS 44 HB2 -0.35 0.12 0.13 -0.04 1.87 1.72 3h4wA1 LYS 44 HB3 -0.87 -0.01 -0.02 -0.04 1.79 0.85 3h4wA1 LYS 44 HG2 -0.63 -0.02 -0.02 -0.04 1.46 0.76 3h4wA1 LYS 44 HG3 -0.32 -0.11 0.01 -0.04 1.46 1.01 3h4wA1 LYS 44 HD2 -0.11 0.11 -0.04 -0.04 1.69 1.61 3h4wA1 LYS 44 HD3 -0.05 -0.07 0.01 -0.04 1.68 1.52 3h4wA1 LYS 44 HE2 0.01 0.06 0.06 -0.04 2.99 3.07 3h4wA1 LYS 44 HE3 0.02 -0.08 0.04 -0.04 2.99 2.92 3h4wA1 TYR 45 H -0.17 0.50 -0.06 -0.55 8.29 8.01 3h4wA1 TYR 45 HA -0.08 0.11 0.76 -0.75 4.56 4.59 3h4wA1 TYR 45 HB2 -0.07 0.06 -0.03 -0.04 3.06 2.98 3h4wA1 TYR 45 HB3 -0.05 -0.03 -0.08 -0.04 2.98 2.77 3h4wA1 TYR 45 HD2 -0.07 -0.01 -0.09 -0.04 7.15 6.94 3h4wA1 TYR 45 HE2 -0.00 -0.00 -0.03 -0.04 6.85 6.77 3h4wA1 ARG 46 H 0.06 0.16 0.08 -0.55 8.46 8.20 3h4wA1 ARG 46 HA -0.10 0.12 0.37 -0.75 4.34 3.98 3h4wA1 ARG 46 HB2 0.01 0.06 0.12 -0.04 1.90 2.04 3h4wA1 ARG 46 HB3 0.11 -0.07 0.13 -0.04 1.80 1.93 3h4wA1 ARG 46 HG2 -0.49 -0.02 -0.16 -0.04 1.67 0.96 3h4wA1 ARG 46 HG3 -0.18 -0.01 0.05 -0.04 1.67 1.50 3h4wA1 ARG 46 HD2 0.02 0.01 0.01 -0.04 3.22 3.21 3h4wA1 ARG 46 HD3 0.14 0.01 -0.00 -0.04 3.22 3.32 3h4wA1 TYR 47 H 0.20 0.07 -0.05 -0.55 8.29 7.96 3h4wA1 TYR 47 HA 0.09 0.38 0.99 -0.75 4.56 5.26 3h4wA1 TYR 47 HB2 0.06 -0.03 0.08 -0.04 3.06 3.13 3h4wA1 TYR 47 HB3 0.08 -0.17 0.16 -0.04 2.98 3.00 3h4wA1 TYR 47 HD2 0.06 -0.02 0.01 -0.04 7.15 7.16 3h4wA1 TYR 47 HE2 0.04 0.19 -0.04 -0.04 6.85 7.00 3h4wA1 PHE 48 H 0.32 0.56 0.19 -0.55 8.34 8.86 3h4wA1 PHE 48 HA -0.02 0.16 0.42 -0.75 4.62 4.43 3h4wA1 PHE 48 HB2 0.04 -0.06 -0.11 -0.04 3.15 2.98 3h4wA1 PHE 48 HB3 0.01 -0.03 0.07 -0.04 3.06 3.07 3h4wA1 PHE 48 HD2 -0.04 0.03 -0.08 -0.04 7.28 7.16 3h4wA1 PHE 48 HE2 -0.09 0.04 -0.20 -0.04 7.38 7.09 3h4wA1 PHE 48 HZ -0.10 0.06 -0.16 -0.04 7.32 7.08 3h4wA1 ALA 49 H 0.15 0.03 -0.20 -0.55 8.40 7.83 3h4wA1 ALA 49 HA -0.19 0.14 0.40 -0.75 4.34 3.93 3h4wA1 ALA 49 HB3 0.09 0.02 0.02 -0.04 1.41 1.50 3h4wA1 ASP 50 H 0.03 0.21 -0.40 -0.55 8.40 7.69 3h4wA1 ASP 50 HA -0.03 0.12 0.43 -0.75 4.63 4.39 3h4wA1 ASP 50 HB2 0.15 0.10 0.09 -0.04 2.71 3.01 3h4wA1 ASP 50 HB3 0.22 0.08 0.02 -0.04 2.70 2.98 3h4wA1 ALA 51 H -0.47 0.21 -0.15 -0.55 8.40 7.44 3h4wA1 ALA 51 HA -1.73 0.05 0.51 -0.75 4.34 2.42 3h4wA1 ALA 51 HB3 -0.82 0.03 0.10 -0.04 1.41 0.69 3h4wA1 LEU 52 H -0.83 0.43 -0.16 -0.55 8.37 7.27 3h4wA1 LEU 52 HA -0.85 0.08 0.34 -0.75 4.35 3.16 3h4wA1 LEU 52 HB2 -1.23 0.03 0.11 -0.04 1.64 0.51 3h4wA1 LEU 52 HB3 -2.83 0.05 -0.04 -0.04 1.64 -1.23 3h4wA1 LEU 52 HG -1.17 -0.03 -0.06 -0.04 1.64 0.34 3h4wA1 LEU 52 HD13 -0.37 -0.04 -0.13 -0.04 0.93 0.35 3h4wA1 LEU 52 HD23 -0.68 0.02 -0.12 -0.04 0.89 0.07 3h4wA1 ASP 53 H -0.35 0.33 -0.32 -0.55 8.40 7.51 3h4wA1 ASP 53 HA 0.06 0.13 0.50 -0.75 4.63 4.56 3h4wA1 ASP 53 HB2 -0.01 -0.00 0.12 -0.04 2.71 2.78 3h4wA1 ASP 53 HB3 0.07 -0.04 0.10 -0.04 2.70 2.78 3h4wA1 SER 54 H -0.28 0.35 -0.61 -0.55 8.46 7.37 3h4wA1 SER 54 HA 0.03 0.02 0.37 -0.75 4.49 4.16 3h4wA1 SER 54 HB2 0.11 -0.09 0.09 -0.04 3.95 4.03 3h4wA1 SER 54 HB3 -0.28 0.06 0.17 -0.04 3.93 3.84 3h4wA1 GLY 55 H -0.07 0.26 -0.37 -0.55 8.43 7.70 3h4wA1 GLY 55 HA2 0.04 0.04 0.22 -0.51 4.01 3.80 3h4wA1 GLY 55 HA3 0.04 0.11 0.63 -0.51 4.01 4.28 3h4wA1 ALA 56 H -0.03 -0.06 -0.33 -0.55 8.40 7.43 3h4wA1 ALA 56 HA 0.06 0.33 0.41 -0.75 4.34 4.37 3h4wA1 ALA 56 HB3 0.00 -0.04 0.04 -0.04 1.41 1.36 3h4wA1 ALA 57 H 0.09 0.57 0.45 -0.55 8.40 8.96 3h4wA1 ALA 57 HA 0.10 0.26 0.72 -0.75 4.34 4.66 3h4wA1 ALA 57 HB3 0.20 -0.01 0.09 -0.04 1.41 1.65 3h4wA1 LEU 58 H 0.05 0.25 0.10 -0.55 8.37 8.22 3h4wA1 LEU 58 HA -0.08 0.38 0.92 -0.75 4.35 4.81 3h4wA1 LEU 58 HB2 -0.40 0.10 -0.27 -0.04 1.64 1.03 3h4wA1 LEU 58 HB3 -0.06 -0.16 -0.04 -0.04 1.64 1.34 3h4wA1 LEU 58 HG -0.25 0.11 -0.13 -0.04 1.64 1.33 3h4wA1 LEU 58 HD13 -0.55 -0.01 -0.20 -0.04 0.93 0.12 3h4wA1 LEU 58 HD23 -0.06 -0.05 -0.45 -0.04 0.89 0.29 3h4wA1 LEU 59 H -0.05 0.73 0.29 -0.55 8.37 8.80 3h4wA1 LEU 59 HA -0.00 0.14 0.96 -0.75 4.35 4.70 3h4wA1 LEU 59 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 3h4wA1 LEU 59 HB3 0.06 -0.09 -0.04 -0.04 1.64 1.53 3h4wA1 LEU 59 HG -0.12 0.07 -0.41 -0.04 1.64 1.14 3h4wA1 LEU 59 HD13 -0.44 0.02 -0.26 -0.04 0.93 0.21 3h4wA1 LEU 59 HD23 -0.17 0.04 -0.02 -0.04 0.89 0.70 3h4wA1 GLU 60 H 0.03 0.42 0.26 -0.55 8.60 8.77 3h4wA1 GLU 60 HA 0.01 0.38 1.00 -0.75 4.29 4.92 3h4wA1 GLU 60 HB2 0.03 0.06 -0.01 -0.04 2.09 2.13 3h4wA1 GLU 60 HB3 -0.06 -0.38 0.27 -0.04 1.99 1.77 3h4wA1 GLU 60 HG2 -0.02 0.24 -0.00 -0.04 2.34 2.52 3h4wA1 GLU 60 HG3 0.08 -0.01 -0.07 -0.04 2.34 2.29 3h4wA1 LEU 61 H -0.01 0.88 0.45 -0.55 8.37 9.14 3h4wA1 LEU 61 HA 0.15 0.00 0.90 -0.75 4.35 4.65 3h4wA1 LEU 61 HB2 -0.08 0.04 0.03 -0.04 1.64 1.59 3h4wA1 LEU 61 HB3 -0.16 -0.00 -0.06 -0.04 1.64 1.37 3h4wA1 LEU 61 HG 0.08 0.05 -0.37 -0.04 1.64 1.36 3h4wA1 LEU 61 HD13 0.07 0.02 -0.14 -0.04 0.93 0.83 3h4wA1 LEU 61 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 3h4wA1 ASP 62 H -0.53 0.10 0.14 -0.55 8.40 7.57 3h4wA1 ASP 62 HA -0.25 0.23 1.00 -0.75 4.63 4.85 3h4wA1 ASP 62 HB2 -0.19 -0.09 0.10 -0.04 2.71 2.49 3h4wA1 ASP 62 HB3 -0.19 0.17 0.08 -0.04 2.70 2.72 3h4wA1 LEU 63 H -0.36 0.70 0.41 -0.55 8.37 8.58 3h4wA1 LEU 63 HA -0.04 0.41 1.11 -0.75 4.35 5.07 3h4wA1 LEU 63 HB2 -0.33 0.00 -0.07 -0.04 1.64 1.20 3h4wA1 LEU 63 HB3 -0.08 -0.04 -0.09 -0.04 1.64 1.39 3h4wA1 LEU 63 HG -0.45 -0.01 -0.23 -0.04 1.64 0.91 3h4wA1 LEU 63 HD13 -1.31 -0.01 -0.12 -0.04 0.93 -0.55 3h4wA1 LEU 63 HD23 -0.28 0.02 -0.25 -0.04 0.89 0.34 3h4wA1 TRP 64 H 0.33 0.50 0.28 -0.55 7.97 8.54 3h4wA1 TRP 64 HA -0.06 0.06 0.98 -0.75 4.62 4.85 3h4wA1 TRP 64 HB2 -0.04 -0.03 0.14 -0.04 3.23 3.26 3h4wA1 TRP 64 HB3 -0.06 -0.08 0.04 -0.04 3.23 3.09 3h4wA1 TRP 64 HD1 -0.10 0.07 -0.28 -0.04 7.22 6.87 3h4wA1 TRP 64 HE1 -0.10 0.57 -0.19 -0.04 10.20 10.44 3h4wA1 TRP 64 HE3 -0.06 -0.06 -0.03 -0.04 7.59 7.40 3h4wA1 TRP 64 HZ2 -0.09 0.20 -0.40 -0.04 7.44 7.11 3h4wA1 TRP 64 HZ3 -0.05 0.00 -0.07 -0.04 7.13 6.97 3h4wA1 TRP 64 HH2 -0.06 -0.04 -0.11 -0.04 7.19 6.94 3h4wA1 SER 65 H 0.05 0.15 0.13 -0.55 8.46 8.25 3h4wA1 SER 65 HA -0.24 0.24 0.95 -0.75 4.49 4.69 3h4wA1 SER 65 HB2 -0.13 -0.01 0.10 -0.04 3.95 3.87 3h4wA1 SER 65 HB3 0.16 -0.02 -0.04 -0.04 3.93 3.99 3h4wA1 ASN 66 H 0.10 -0.06 0.03 -0.55 8.53 8.05 3h4wA1 ASN 66 HA -0.03 0.27 0.84 -0.75 4.76 5.09 3h4wA1 ASN 66 HB2 0.06 -0.06 0.07 -0.04 2.88 2.91 3h4wA1 ASN 66 HB3 0.02 -0.00 0.15 -0.04 2.79 2.92 3h4wA1 ASN 66 HD21 0.02 0.30 -0.15 -0.04 7.03 7.16 3h4wA1 ASN 66 HD22 -0.00 0.09 -0.11 -0.04 7.74 7.68 3h4wA1 ALA 67 H 0.05 -0.03 -0.28 -0.55 8.40 7.59 3h4wA1 ALA 67 HA -0.03 0.05 0.62 -0.75 4.34 4.23 3h4wA1 ALA 67 HB3 -0.06 0.01 0.02 -0.04 1.41 1.34 3h4wA1 LEU 68 H -0.05 0.03 0.11 -0.55 8.37 7.91 3h4wA1 LEU 68 HA -0.05 0.10 0.47 -0.75 4.35 4.12 3h4wA1 LEU 68 HB2 -0.04 -0.02 0.07 -0.04 1.64 1.60 3h4wA1 LEU 68 HB3 -0.04 -0.04 0.07 -0.04 1.64 1.60 3h4wA1 LEU 68 HG -0.04 -0.02 0.07 -0.04 1.64 1.61 3h4wA1 LEU 68 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 3h4wA1 LEU 68 HD23 -0.03 0.02 -0.04 -0.04 0.89 0.80 3h4wA1 GLY 69 H -0.05 0.03 0.13 -0.55 8.43 7.99 3h4wA1 GLY 69 HA2 -0.04 -0.05 0.35 -0.51 4.01 3.76 3h4wA1 GLY 69 HA3 -0.04 0.05 0.39 -0.51 4.01 3.90 3h4wA1 ARG 70 H -0.04 0.01 0.15 -0.55 8.46 8.02 3h4wA1 ARG 70 HA -0.09 0.14 0.44 -0.75 4.34 4.07 3h4wA1 ARG 70 HB2 -0.03 -0.02 0.08 -0.04 1.90 1.89 3h4wA1 ARG 70 HB3 -0.03 -0.04 0.09 -0.04 1.80 1.78 3h4wA1 ARG 70 HG2 -0.05 0.07 0.00 -0.04 1.67 1.65 3h4wA1 ARG 70 HG3 -0.04 -0.06 0.06 -0.04 1.67 1.59 3h4wA1 ARG 70 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 3h4wA1 ARG 70 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 3h4wA1 SER 71 H -0.11 0.08 0.09 -0.55 8.46 7.96 3h4wA1 SER 71 HA 0.07 -0.08 0.34 -0.75 4.49 4.06 3h4wA1 SER 71 HB2 0.10 -0.16 0.04 -0.04 3.95 3.89 3h4wA1 SER 71 HB3 0.03 -0.04 -0.38 -0.04 3.93 3.50 3h4wA1 TRP 72 H 0.46 0.00 0.15 -0.55 7.97 8.04 3h4wA1 TRP 72 HA 0.06 0.39 0.92 -0.75 4.62 5.24 3h4wA1 TRP 72 HB2 0.21 -0.16 0.19 -0.04 3.23 3.42 3h4wA1 TRP 72 HB3 0.02 0.03 -0.04 -0.04 3.23 3.20 3h4wA1 TRP 72 HD1 -0.08 -0.02 -0.30 -0.04 7.22 6.78 3h4wA1 TRP 72 HE1 0.01 -0.01 -0.12 -0.04 10.20 10.05 3h4wA1 TRP 72 HE3 0.16 -0.12 0.01 -0.04 7.59 7.60 3h4wA1 TRP 72 HZ2 0.30 -0.01 -0.27 -0.04 7.44 7.43 3h4wA1 TRP 72 HZ3 0.09 0.05 -0.08 -0.04 7.13 7.15 3h4wA1 TRP 72 HH2 0.15 -0.11 -0.43 -0.04 7.19 6.76 3h4wA1 ARG 73 H 0.20 0.50 0.23 -0.55 8.46 8.84 3h4wA1 ARG 73 HA 0.10 0.04 0.50 -0.75 4.34 4.23 3h4wA1 ARG 73 HB2 0.09 -0.09 0.01 -0.04 1.90 1.87 3h4wA1 ARG 73 HB3 -0.03 0.15 0.05 -0.04 1.80 1.93 3h4wA1 ARG 73 HG2 0.05 0.07 0.03 -0.04 1.67 1.78 3h4wA1 ARG 73 HG3 -0.09 -0.03 -0.01 -0.04 1.67 1.50 3h4wA1 ARG 73 HD2 -0.03 0.17 -0.06 -0.04 3.22 3.26 3h4wA1 ARG 73 HD3 0.02 -0.10 -0.25 -0.04 3.22 2.84 3h4wA1 VAL 74 H 0.05 0.19 0.17 -0.55 8.24 8.10 3h4wA1 VAL 74 HA -0.05 0.45 1.04 -0.75 4.13 4.81 3h4wA1 VAL 74 HB -0.03 0.05 0.14 -0.04 2.12 2.24 3h4wA1 VAL 74 HG13 -0.38 -0.00 -0.05 -0.04 0.97 0.50 3h4wA1 VAL 74 HG23 0.02 -0.02 -0.21 -0.04 0.95 0.70 3h4wA1 SER 75 H 0.01 0.55 0.15 -0.55 8.46 8.62 3h4wA1 SER 75 HA 0.13 0.14 0.64 -0.75 4.49 4.65 3h4wA1 SER 75 HB2 -0.07 0.01 -0.31 -0.04 3.95 3.54 3h4wA1 SER 75 HB3 -0.19 0.06 -0.24 -0.04 3.93 3.51 3h4wA1 HIS 76 H 0.40 0.13 0.16 -0.55 8.41 8.56 3h4wA1 HIS 76 HA 0.33 0.06 0.61 -0.75 4.63 4.88 3h4wA1 HIS 76 HB2 0.23 -0.02 0.13 -0.04 3.26 3.56 3h4wA1 HIS 76 HB3 0.15 -0.04 0.14 -0.04 3.20 3.41 3h4wA1 HIS 76 HD2 0.11 -0.00 -0.24 -0.04 6.97 6.79 3h4wA1 HIS 76 HE1 0.12 -0.01 -0.02 -0.04 7.75 7.80 3h4wA1 SER 77 H 0.22 0.01 -0.03 -0.55 8.46 8.12 3h4wA1 SER 77 HA 0.21 0.16 0.65 -0.75 4.49 4.76 3h4wA1 SER 77 HB2 0.06 0.02 -0.02 -0.04 3.95 3.98 3h4wA1 SER 77 HB3 0.05 0.00 0.07 -0.04 3.93 4.01 3h4wA1 ASN 78 H -0.06 0.08 0.05 -0.55 8.53 8.04 3h4wA1 ASN 78 HA -1.30 0.05 0.28 -0.75 4.76 3.03 3h4wA1 ASN 78 HB2 -0.14 -0.03 0.10 -0.04 2.88 2.77 3h4wA1 ASN 78 HB3 -0.18 -0.02 0.05 -0.04 2.79 2.60 3h4wA1 ASN 78 HD21 -0.13 0.00 -0.06 -0.04 7.03 6.79 3h4wA1 ASN 78 HD22 -0.13 -0.05 -0.09 -0.04 7.74 7.44 3h4wA1 PRO 79 HA -0.34 0.02 0.06 -0.51 4.44 3.67 3h4wA1 PRO 79 HB2 -0.29 0.16 -0.10 -0.04 2.28 2.01 3h4wA1 PRO 79 HB3 -0.48 -0.02 -0.09 -0.04 2.02 1.39 3h4wA1 PRO 79 HG2 -0.47 -0.01 0.06 -0.04 2.03 1.57 3h4wA1 PRO 79 HG3 -0.84 -0.04 -0.00 -0.04 2.03 1.11 3h4wA1 PRO 79 HD2 -1.28 0.02 0.12 -0.04 3.68 2.50 3h4wA1 PRO 79 HD3 -3.26 0.16 0.04 -0.04 3.65 0.55 3h4wA1 LEU 80 H -0.15 0.20 -0.10 -0.55 8.37 7.78 3h4wA1 LEU 80 HA -0.11 0.09 0.51 -0.75 4.35 4.09 3h4wA1 LEU 80 HB2 -0.09 0.05 0.01 -0.04 1.64 1.57 3h4wA1 LEU 80 HB3 -0.07 -0.02 0.17 -0.04 1.64 1.69 3h4wA1 LEU 80 HG -0.07 0.02 0.06 -0.04 1.64 1.62 3h4wA1 LEU 80 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.84 3h4wA1 LEU 80 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.67 3h4wA1 GLY 81 H -0.08 0.14 -0.04 -0.55 8.43 7.91 3h4wA1 GLY 81 HA2 -0.04 0.03 0.31 -0.51 4.01 3.80 3h4wA1 GLY 81 HA3 -0.04 0.10 0.74 -0.51 4.01 4.30 3h4wA1 ASN 82 H -0.02 0.30 0.27 -0.55 8.53 8.53 3h4wA1 ASN 82 HA -0.04 0.11 0.61 -0.75 4.76 4.69 3h4wA1 ASN 82 HB2 0.01 0.33 -0.14 -0.04 2.88 3.04 3h4wA1 ASN 82 HB3 0.01 0.05 -0.03 -0.04 2.79 2.78 3h4wA1 ASN 82 HD21 0.02 -0.04 -0.19 -0.04 7.03 6.78 3h4wA1 ASN 82 HD22 0.01 0.15 -0.15 -0.04 7.74 7.71 3h4wA1 ASN 83 H 0.03 0.70 0.23 -0.55 8.53 8.93 3h4wA1 ASN 83 HA 0.03 0.12 0.77 -0.75 4.76 4.93 3h4wA1 ASN 83 HB2 0.01 0.13 -0.06 -0.04 2.88 2.92 3h4wA1 ASN 83 HB3 0.08 -0.15 0.24 -0.04 2.79 2.93 3h4wA1 ASN 83 HD21 0.02 -0.01 0.03 -0.04 7.03 7.04 3h4wA1 ASN 83 HD22 0.03 0.01 0.03 -0.04 7.74 7.77 3h4wA1 SER 84 H 0.05 0.26 0.28 -0.55 8.46 8.51 3h4wA1 SER 84 HA 0.25 0.30 0.92 -0.75 4.49 5.20 3h4wA1 SER 84 HB2 0.11 -0.06 0.15 -0.04 3.95 4.11 3h4wA1 SER 84 HB3 0.06 0.13 -0.31 -0.04 3.93 3.77 3h4wA1 ASN 85 H 0.16 0.39 0.28 -0.55 8.53 8.82 3h4wA1 ASN 85 HA 0.01 0.21 0.91 -0.75 4.76 5.14 3h4wA1 ASN 85 HB2 0.06 -0.02 -0.14 -0.04 2.88 2.74 3h4wA1 ASN 85 HB3 0.04 0.05 -0.17 -0.04 2.79 2.67 3h4wA1 ASN 85 HD21 0.26 0.36 -0.02 -0.04 7.03 7.59 3h4wA1 ASN 85 HD22 0.14 0.48 -0.35 -0.04 7.74 7.97 3h4wA1 CYS 86 H 0.06 0.06 -0.17 -0.55 8.50 7.91 3h4wA1 CYS 86 HA 0.13 0.02 0.66 -0.75 4.58 4.63 3h4wA1 CYS 86 HB2 -0.02 0.10 -0.06 -0.04 2.97 2.96 3h4wA1 CYS 86 HB3 -0.05 -0.01 -0.26 -0.04 2.97 2.61 3h4wA1 GLU 87 H 0.12 0.02 0.19 -0.55 8.60 8.39 3h4wA1 GLU 87 HA 0.10 0.42 0.96 -0.75 4.29 5.02 3h4wA1 GLU 87 HB2 0.16 0.10 -0.00 -0.04 2.09 2.30 3h4wA1 GLU 87 HB3 0.29 0.04 -0.13 -0.04 1.99 2.15 3h4wA1 GLU 87 HG2 0.14 -0.10 0.11 -0.04 2.34 2.45 3h4wA1 GLU 87 HG3 0.09 0.04 -0.20 -0.04 2.34 2.23 3h4wA1 GLY 88 H 0.05 0.02 0.04 -0.55 8.43 8.00 3h4wA1 GLY 88 HA2 0.02 0.15 0.37 -0.51 4.01 4.03 3h4wA1 GLY 88 HA3 0.02 0.05 0.42 -0.51 4.01 4.00 3h4wA1 ALA 89 H 0.06 -0.10 -0.17 -0.55 8.40 7.65 3h4wA1 ALA 89 HA 0.04 0.07 0.34 -0.75 4.34 4.04 3h4wA1 ALA 89 HB3 0.06 0.01 -0.12 -0.04 1.41 1.32 3h4wA1 ALA 90 H 0.03 0.08 0.15 -0.55 8.40 8.11 3h4wA1 ALA 90 HA 0.03 0.19 0.53 -0.75 4.34 4.33 3h4wA1 ALA 90 HB3 0.02 -0.00 0.08 -0.04 1.41 1.46 3h4wA1 ASN 91 H 0.04 0.12 -0.04 -0.55 8.53 8.10 3h4wA1 ASN 91 HA 0.05 0.25 0.43 -0.75 4.76 4.73 3h4wA1 ASN 91 HB2 0.02 -0.03 0.14 -0.04 2.88 2.97 3h4wA1 ASN 91 HB3 0.03 0.25 -0.08 -0.04 2.79 2.94 3h4wA1 ASN 91 HD21 0.01 0.02 -0.11 -0.04 7.03 6.91 3h4wA1 ASN 91 HD22 0.02 0.12 -0.17 -0.04 7.74 7.67 3h4wA1 ALA 92 H 0.03 0.29 0.13 -0.55 8.40 8.30 3h4wA1 ALA 92 HA 0.08 0.05 0.23 -0.75 4.34 3.95 3h4wA1 ALA 92 HB3 0.00 0.10 0.07 -0.04 1.41 1.55 3h4wA1 SER 93 H 0.01 0.07 -0.24 -0.55 8.46 7.76 3h4wA1 SER 93 HA -0.00 0.14 0.35 -0.75 4.49 4.23 3h4wA1 SER 93 HB2 -0.00 0.04 0.07 -0.04 3.95 4.03 3h4wA1 SER 93 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.93 3h4wA1 GLU 94 H 0.02 0.28 -0.60 -0.55 8.60 7.75 3h4wA1 GLU 94 HA -0.00 0.21 0.60 -0.75 4.29 4.34 3h4wA1 GLU 94 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 3h4wA1 GLU 94 HB3 0.01 -0.06 0.08 -0.04 1.99 1.99 3h4wA1 GLU 94 HG2 0.01 0.09 -0.07 -0.04 2.34 2.33 3h4wA1 GLU 94 HG3 0.01 -0.03 -0.13 -0.04 2.34 2.15 3h4wA1 LEU 95 H 0.01 0.48 -0.26 -0.55 8.37 8.06 3h4wA1 LEU 95 HA -0.03 -0.15 0.47 -0.75 4.35 3.89 3h4wA1 LEU 95 HB2 0.05 0.21 0.12 -0.04 1.64 1.99 3h4wA1 LEU 95 HB3 0.04 -0.10 0.02 -0.04 1.64 1.56 3h4wA1 LEU 95 HG 0.09 0.01 0.00 -0.04 1.64 1.71 3h4wA1 LEU 95 HD13 0.26 0.03 -0.05 -0.04 0.93 1.12 3h4wA1 LEU 95 HD23 0.13 -0.03 0.01 -0.04 0.89 0.97 3h4wA1 ARG 96 H -0.38 -0.04 0.21 -0.55 8.46 7.71 3h4wA1 ARG 96 HA -2.14 -0.06 0.34 -0.75 4.34 1.73 3h4wA1 ARG 96 HB2 -0.20 0.32 0.23 -0.04 1.90 2.21 3h4wA1 ARG 96 HB3 -0.33 -0.02 0.17 -0.04 1.80 1.58 3h4wA1 ARG 96 HG2 -0.26 -0.14 -0.03 -0.04 1.67 1.20 3h4wA1 ARG 96 HG3 -0.13 -0.06 -0.43 -0.04 1.67 1.01 3h4wA1 ARG 96 HD2 -0.00 0.10 -0.08 -0.04 3.22 3.20 3h4wA1 ARG 96 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.18 3h4wA1 THR 97 H -0.22 -0.11 0.10 -0.55 8.28 7.50 3h4wA1 THR 97 HA -0.03 0.21 0.82 -0.75 4.39 4.63 3h4wA1 THR 97 HB -0.00 -0.07 0.06 -0.04 4.32 4.27 3h4wA1 THR 97 HG23 -0.05 0.04 -0.43 -0.04 1.22 0.75 3h4wA1 LYS 98 H 0.07 -0.12 0.17 -0.55 8.42 7.99 3h4wA1 LYS 98 HA 0.08 0.19 0.73 -0.75 4.32 4.56 3h4wA1 LYS 98 HB2 0.10 -0.05 0.07 -0.04 1.87 1.94 3h4wA1 LYS 98 HB3 0.07 0.07 0.15 -0.04 1.79 2.03 3h4wA1 LYS 98 HG2 0.04 0.02 -0.08 -0.04 1.46 1.40 3h4wA1 LYS 98 HG3 0.03 -0.03 -0.04 -0.04 1.46 1.37 3h4wA1 LYS 98 HD2 0.03 -0.10 -0.04 -0.04 1.69 1.54 3h4wA1 LYS 98 HD3 0.05 -0.05 -0.24 -0.04 1.68 1.39 3h4wA1 LYS 98 HE2 0.05 0.15 0.04 -0.04 2.99 3.18 3h4wA1 LYS 98 HE3 0.03 -0.08 0.01 -0.04 2.99 2.92 3h4wA1 SER 99 H 0.07 0.09 0.18 -0.55 8.46 8.24 3h4wA1 SER 99 HA 0.07 0.03 0.57 -0.75 4.49 4.40 3h4wA1 SER 99 HB2 0.03 0.01 0.10 -0.04 3.95 4.04 3h4wA1 SER 99 HB3 0.04 -0.02 0.15 -0.04 3.93 4.06 3h4wA1 ARG 100 H 0.02 0.03 0.13 -0.55 8.46 8.08 3h4wA1 ARG 100 HA 0.07 0.29 0.64 -0.75 4.34 4.58 3h4wA1 ARG 100 HB2 -0.03 -0.03 0.22 -0.04 1.90 2.03 3h4wA1 ARG 100 HB3 0.01 -0.03 0.29 -0.04 1.80 2.03 3h4wA1 ARG 100 HG2 0.03 -0.04 -0.17 -0.04 1.67 1.45 3h4wA1 ARG 100 HG3 -0.00 0.06 -0.09 -0.04 1.67 1.59 3h4wA1 ARG 100 HD2 -0.23 0.05 0.23 -0.04 3.22 3.23 3h4wA1 ARG 100 HD3 -0.91 -0.01 0.07 -0.04 3.22 2.33 3h4wA1 ASP 101 H 0.03 0.56 0.28 -0.55 8.40 8.71 3h4wA1 ASP 101 HA 0.03 -0.20 0.37 -0.75 4.63 4.07 3h4wA1 ASP 101 HB2 0.01 0.19 -0.03 -0.04 2.71 2.84 3h4wA1 ASP 101 HB3 0.01 0.01 0.21 -0.04 2.70 2.89 3h4wA1 GLN 102 H 0.03 0.25 -0.24 -0.55 8.47 7.97 3h4wA1 GLN 102 HA 0.02 0.19 0.68 -0.75 4.36 4.50 3h4wA1 GLN 102 HB2 0.02 -0.16 -0.38 -0.04 2.15 1.59 3h4wA1 GLN 102 HB3 0.02 -0.14 -0.08 -0.04 2.02 1.78 3h4wA1 GLN 102 HG2 0.04 0.21 -0.20 -0.04 2.40 2.42 3h4wA1 GLN 102 HG3 0.04 0.00 -0.48 -0.04 2.39 1.91 3h4wA1 GLN 102 HE21 0.02 -0.09 -0.14 -0.04 6.97 6.72 3h4wA1 GLN 102 HE22 0.03 0.44 -0.33 -0.04 7.69 7.79 3h4wA1 ASP 103 H 0.03 0.11 0.07 -0.55 8.40 8.06 3h4wA1 ASP 103 HA 0.07 0.13 0.55 -0.75 4.63 4.63 3h4wA1 ASP 103 HB2 0.15 0.24 0.24 -0.04 2.71 3.31 3h4wA1 ASP 103 HB3 0.07 0.11 0.05 -0.04 2.70 2.88 3h4wA1 PHE 104 H 0.28 0.63 0.22 -0.55 8.34 8.92 3h4wA1 PHE 104 HA -0.09 0.06 0.32 -0.75 4.62 4.16 3h4wA1 PHE 104 HB2 0.05 0.10 0.01 -0.04 3.15 3.26 3h4wA1 PHE 104 HB3 0.10 -0.07 0.13 -0.04 3.06 3.17 3h4wA1 PHE 104 HD2 -0.32 -0.04 -0.05 -0.04 7.28 6.83 3h4wA1 PHE 104 HE2 -0.52 0.04 -0.10 -0.04 7.38 6.75 3h4wA1 PHE 104 HZ -0.40 0.07 -0.11 -0.04 7.32 6.84 3h4wA1 ALA 105 H 0.09 0.10 -0.06 -0.55 8.40 7.98 3h4wA1 ALA 105 HA -0.27 0.15 0.41 -0.75 4.34 3.88 3h4wA1 ALA 105 HB3 -0.01 0.02 0.02 -0.04 1.41 1.41 3h4wA1 GLY 106 H -0.02 0.04 -0.57 -0.55 8.43 7.34 3h4wA1 GLY 106 HA2 -0.03 0.11 0.40 -0.51 4.01 3.98 3h4wA1 GLY 106 HA3 -0.01 0.01 0.10 -0.51 4.01 3.60 3h4wA1 CYS 107 H -0.10 0.47 -0.11 -0.55 8.50 8.21 3h4wA1 CYS 107 HA -0.21 -0.13 0.46 -0.75 4.58 3.95 3h4wA1 CYS 107 HB2 -0.16 0.15 0.08 -0.04 2.97 3.00 3h4wA1 CYS 107 HB3 -0.54 0.02 -0.03 -0.04 2.97 2.37 3h4wA1 LEU 108 H -0.33 0.49 -0.20 -0.55 8.37 7.79 3h4wA1 LEU 108 HA -0.23 0.07 0.31 -0.75 4.35 3.74 3h4wA1 LEU 108 HB2 -0.36 0.03 0.09 -0.04 1.64 1.35 3h4wA1 LEU 108 HB3 -0.29 0.05 -0.04 -0.04 1.64 1.32 3h4wA1 LEU 108 HG -1.14 0.02 -0.05 -0.04 1.64 0.42 3h4wA1 LEU 108 HD13 -0.92 -0.03 -0.18 -0.04 0.93 -0.25 3h4wA1 LEU 108 HD23 -0.30 0.01 -0.08 -0.04 0.89 0.48 3h4wA1 SER 109 H -0.11 0.34 -0.23 -0.55 8.46 7.91 3h4wA1 SER 109 HA -0.01 0.13 0.50 -0.75 4.49 4.35 3h4wA1 SER 109 HB2 -0.01 -0.11 0.14 -0.04 3.95 3.92 3h4wA1 SER 109 HB3 0.01 0.21 -0.15 -0.04 3.93 3.96 3h4wA1 ASP 110 H 0.01 0.34 -0.19 -0.55 8.40 8.02 3h4wA1 ASP 110 HA 0.12 -0.05 0.30 -0.75 4.63 4.25 3h4wA1 ASP 110 HB2 0.14 0.31 0.19 -0.04 2.71 3.31 3h4wA1 ASP 110 HB3 0.22 -0.06 0.10 -0.04 2.70 2.91 3h4wA1 ARG 112 HA 0.26 -0.05 0.33 -0.75 4.34 4.12 3h4wA1 ARG 112 HB2 0.05 0.14 0.13 -0.04 1.90 2.17 3h4wA1 ARG 112 HB3 0.07 0.01 0.13 -0.04 1.80 1.96 3h4wA1 ARG 112 HG2 0.07 0.05 0.04 -0.04 1.67 1.79 3h4wA1 ARG 112 HG3 0.13 -0.12 -0.24 -0.04 1.67 1.39 3h4wA1 ARG 112 HD2 0.25 -0.13 0.11 -0.04 3.22 3.41 3h4wA1 ARG 112 HD3 0.09 0.14 0.16 -0.04 3.22 3.57 3h4wA1 ALA 113 H 0.15 0.71 -0.68 -0.55 8.40 8.04 3h4wA1 ALA 113 HA 0.13 -0.03 0.31 -0.75 4.34 3.99 3h4wA1 ALA 113 HB3 0.12 -0.01 -0.32 -0.04 1.41 1.16 3h4wA1 TRP 114 H 0.40 0.72 0.24 -0.55 7.97 8.79 3h4wA1 TRP 114 HA 0.18 -0.02 0.40 -0.75 4.62 4.43 3h4wA1 TRP 114 HB2 0.07 -0.09 0.09 -0.04 3.23 3.26 3h4wA1 TRP 114 HB3 0.11 0.06 -0.02 -0.04 3.23 3.35 3h4wA1 TRP 114 HD1 -0.01 -0.09 -0.01 -0.04 7.22 7.06 3h4wA1 TRP 114 HE1 -0.52 0.00 -0.16 -0.04 10.20 9.48 3h4wA1 TRP 114 HE3 0.08 -0.01 -0.32 -0.04 7.59 7.31 3h4wA1 TRP 114 HZ2 -0.38 0.03 -0.11 -0.04 7.44 6.94 3h4wA1 TRP 114 HZ3 -1.32 0.07 -0.13 -0.04 7.13 5.72 3h4wA1 TRP 114 HH2 -0.30 0.05 -0.05 -0.04 7.19 6.84 3h4wA1 HIS 115 H 0.62 0.16 -0.31 -0.55 8.41 8.33 3h4wA1 HIS 115 HA 0.09 0.08 0.31 -0.75 4.63 4.35 3h4wA1 HIS 115 HB2 0.74 -0.01 0.01 -0.04 3.26 3.97 3h4wA1 HIS 115 HB3 0.37 0.15 0.13 -0.04 3.20 3.81 3h4wA1 HIS 115 HD2 0.17 -0.01 -0.08 -0.04 6.97 7.00 3h4wA1 HIS 115 HE1 0.01 0.32 0.15 -0.04 7.75 8.18 3h4wA1 ASP 116 H 0.19 0.55 -0.19 -0.55 8.40 8.40 3h4wA1 ASP 116 HA -0.13 0.04 0.33 -0.75 4.63 4.12 3h4wA1 ASP 116 HB2 0.06 0.04 0.14 -0.04 2.71 2.91 3h4wA1 ASP 116 HB3 0.00 -0.10 0.07 -0.04 2.70 2.63 3h4wA1 ALA 117 H -0.09 0.32 -0.45 -0.55 8.40 7.64 3h4wA1 ALA 117 HA -0.21 0.04 0.64 -0.75 4.34 4.05 3h4wA1 ALA 117 HB3 -0.23 -0.04 0.12 -0.04 1.41 1.22 3h4wA1 HIS 118 H -0.29 0.39 -0.44 -0.55 8.41 7.52 3h4wA1 HIS 118 HA -0.29 0.14 0.85 -0.75 4.63 4.58 3h4wA1 HIS 118 HB2 -1.22 0.02 0.10 -0.04 3.26 2.13 3h4wA1 HIS 118 HB3 -0.51 -0.05 0.08 -0.04 3.20 2.67 3h4wA1 HIS 118 HD2 -0.21 -0.02 -0.02 -0.04 6.97 6.68 3h4wA1 HIS 118 HE1 -0.29 -0.12 -0.05 -0.04 7.75 7.25 3h4wA1 PRO 119 HA -0.21 0.04 0.46 -0.51 4.44 4.23 3h4wA1 PRO 119 HB2 -0.10 -0.02 -0.01 -0.04 2.28 2.11 3h4wA1 PRO 119 HB3 -0.11 -0.01 0.07 -0.04 2.02 1.93 3h4wA1 PRO 119 HG2 -0.11 -0.04 0.03 -0.04 2.03 1.86 3h4wA1 PRO 119 HG3 -0.14 0.10 0.05 -0.04 2.03 2.00 3h4wA1 PRO 119 HD2 -0.19 0.09 -0.04 -0.04 3.68 3.50 3h4wA1 PRO 119 HD3 -0.22 0.15 -0.50 -0.04 3.65 3.04 3h4wA1 GLY 120 H -0.19 0.15 0.17 -0.55 8.43 8.01 3h4wA1 GLY 120 HA2 -0.14 0.03 0.19 -0.51 4.01 3.58 3h4wA1 GLY 120 HA3 -0.08 0.01 0.36 -0.51 4.01 3.80 3h4wA1 HIS 121 H -0.23 0.24 -0.08 -0.55 8.41 7.80 3h4wA1 HIS 121 HA -0.01 0.01 0.35 -0.75 4.63 4.23 3h4wA1 HIS 121 HB2 0.19 -0.03 0.09 -0.04 3.26 3.47 3h4wA1 HIS 121 HB3 -0.25 0.13 0.11 -0.04 3.20 3.14 3h4wA1 HIS 121 HD2 -0.22 0.23 0.08 -0.04 6.97 7.02 3h4wA1 HIS 121 HE1 -0.61 0.10 -0.37 -0.04 7.75 6.83 3h4wA1 ARG 122 H 0.21 0.04 0.14 -0.55 8.46 8.30 3h4wA1 ARG 122 HA 0.08 0.06 0.46 -0.75 4.34 4.18 3h4wA1 ARG 122 HB2 0.10 0.06 0.07 -0.04 1.90 2.09 3h4wA1 ARG 122 HB3 0.11 -0.08 0.13 -0.04 1.80 1.93 3h4wA1 ARG 122 HG2 0.23 -0.15 -0.03 -0.04 1.67 1.68 3h4wA1 ARG 122 HG3 0.14 0.20 -0.39 -0.04 1.67 1.58 3h4wA1 ARG 122 HD2 0.08 0.08 -0.07 -0.04 3.22 3.27 3h4wA1 ARG 122 HD3 0.11 -0.12 -0.01 -0.04 3.22 3.17 3h4wA1 PRO 123 HA 0.04 0.32 0.70 -0.51 4.44 4.99 3h4wA1 PRO 123 HB2 0.00 -0.08 -0.09 -0.04 2.28 2.07 3h4wA1 PRO 123 HB3 -0.08 0.18 0.08 -0.04 2.02 2.16 3h4wA1 PRO 123 HG2 0.23 -0.03 0.05 -0.04 2.03 2.24 3h4wA1 PRO 123 HG3 0.08 -0.03 0.01 -0.04 2.03 2.05 3h4wA1 PRO 123 HD2 0.08 -0.00 0.18 -0.04 3.68 3.90 3h4wA1 PRO 123 HD3 0.02 0.18 0.02 -0.04 3.65 3.83 3h4wA1 ILE 124 H 0.06 0.50 0.35 -0.55 8.25 8.61 3h4wA1 ILE 124 HA 0.12 0.31 0.96 -0.75 4.18 4.81 3h4wA1 ILE 124 HB 0.16 -0.05 0.08 -0.04 1.89 2.04 3h4wA1 ILE 124 HG12 -0.00 0.15 -0.14 -0.04 1.49 1.46 3h4wA1 ILE 124 HG13 0.10 0.19 -0.54 -0.04 1.21 0.92 3h4wA1 ILE 124 HG23 0.01 -0.05 -0.35 -0.04 0.93 0.50 3h4wA1 ILE 124 HD13 -0.23 -0.05 -0.09 -0.04 0.88 0.47 3h4wA1 LEU 125 H 0.09 0.77 0.29 -0.55 8.37 8.97 3h4wA1 LEU 125 HA 0.01 0.15 0.86 -0.75 4.35 4.62 3h4wA1 LEU 125 HB2 0.13 0.07 -0.04 -0.04 1.64 1.75 3h4wA1 LEU 125 HB3 -0.23 -0.00 0.13 -0.04 1.64 1.50 3h4wA1 LEU 125 HG -0.16 -0.13 -0.52 -0.04 1.64 0.79 3h4wA1 LEU 125 HD13 0.07 0.05 -0.42 -0.04 0.93 0.59 3h4wA1 LEU 125 HD23 -0.51 -0.01 -0.20 -0.04 0.89 0.13 3h4wA1 LEU 126 H -0.27 0.89 0.36 -0.55 8.37 8.81 3h4wA1 LEU 126 HA -0.06 0.23 0.98 -0.75 4.35 4.74 3h4wA1 LEU 126 HB2 -0.78 0.03 0.24 -0.04 1.64 1.08 3h4wA1 LEU 126 HB3 -0.03 -0.09 -0.02 -0.04 1.64 1.46 3h4wA1 LEU 126 HG -0.18 -0.07 -0.07 -0.04 1.64 1.28 3h4wA1 LEU 126 HD13 0.05 -0.01 -0.12 -0.04 0.93 0.82 3h4wA1 LEU 126 HD23 -0.45 0.01 -0.10 -0.04 0.89 0.31 3h4wA1 LYS 127 H -0.04 0.47 0.11 -0.55 8.42 8.41 3h4wA1 LYS 127 HA -0.01 0.12 0.85 -0.75 4.32 4.52 3h4wA1 LYS 127 HB2 -0.10 0.05 -0.11 -0.04 1.87 1.68 3h4wA1 LYS 127 HB3 -0.05 -0.08 -0.01 -0.04 1.79 1.61 3h4wA1 LYS 127 HG2 -0.05 -0.09 -0.40 -0.04 1.46 0.88 3h4wA1 LYS 127 HG3 -0.05 0.06 -0.23 -0.04 1.46 1.20 3h4wA1 LYS 127 HD2 -0.05 0.06 -0.18 -0.04 1.69 1.48 3h4wA1 LYS 127 HD3 -0.01 -0.06 -0.17 -0.04 1.68 1.40 3h4wA1 LYS 127 HE2 -0.00 -0.07 -0.18 -0.04 2.99 2.69 3h4wA1 LYS 127 HE3 -0.07 0.04 -0.21 -0.04 2.99 2.71 3h4wA1 ILE 128 H -0.01 0.95 0.37 -0.55 8.25 9.01 3h4wA1 ILE 128 HA -0.11 0.22 1.00 -0.75 4.18 4.54 3h4wA1 ILE 128 HB -0.11 0.00 0.25 -0.04 1.89 1.98 3h4wA1 ILE 128 HG12 0.24 0.17 -0.07 -0.04 1.49 1.79 3h4wA1 ILE 128 HG13 0.25 -0.04 -0.08 -0.04 1.21 1.30 3h4wA1 ILE 128 HG23 -0.33 -0.04 -0.10 -0.04 0.93 0.42 3h4wA1 ILE 128 HD13 0.08 0.00 -0.26 -0.04 0.88 0.67 3h4wA1 GLU 129 H -0.17 0.56 0.28 -0.55 8.60 8.72 3h4wA1 GLU 129 HA -0.24 0.28 0.78 -0.75 4.29 4.36 3h4wA1 GLU 129 HB2 -0.16 -0.01 0.00 -0.04 2.09 1.87 3h4wA1 GLU 129 HB3 -0.20 -0.04 0.12 -0.04 1.99 1.82 3h4wA1 GLU 129 HG2 -0.33 0.00 -0.07 -0.04 2.34 1.90 3h4wA1 GLU 129 HG3 -0.28 0.25 -0.10 -0.04 2.34 2.17 3h4wA1 LYS 131 HA -0.58 -0.21 0.29 -0.75 4.32 3.06 3h4wA1 LYS 131 HB2 -2.11 0.04 0.20 -0.04 1.87 -0.05 3h4wA1 LYS 131 HB3 -1.75 -0.08 -0.02 -0.04 1.79 -0.10 3h4wA1 LYS 131 HG2 -0.90 0.10 0.07 -0.04 1.46 0.69 3h4wA1 LYS 131 HG3 -1.33 0.15 -0.08 -0.04 1.46 0.16 3h4wA1 LYS 131 HD2 -0.46 -0.12 -0.14 -0.04 1.69 0.93 3h4wA1 LYS 131 HD3 -0.33 0.03 0.01 -0.04 1.68 1.35 3h4wA1 LYS 131 HE2 -0.33 0.20 0.02 -0.04 2.99 2.85 3h4wA1 LYS 131 HE3 -0.47 -0.27 0.09 -0.04 2.99 2.30 3h4wA1 ASP 132 H -0.50 0.33 0.27 -0.55 8.40 7.95 3h4wA1 ASP 132 HA -0.23 0.08 0.85 -0.75 4.63 4.58 3h4wA1 ASP 132 HB2 0.00 0.08 0.17 -0.04 2.71 2.92 3h4wA1 ASP 132 HB3 -0.00 0.02 0.00 -0.04 2.70 2.68 3h4wA1 GLY 133 H -0.32 0.08 -0.06 -0.55 8.43 7.58 3h4wA1 GLY 133 HA2 -0.25 -0.09 0.37 -0.51 4.01 3.52 3h4wA1 GLY 133 HA3 -0.09 0.15 0.49 -0.51 4.01 4.05 3h4wA1 PHE 134 H 0.15 0.05 0.14 -0.55 8.34 8.12 3h4wA1 PHE 134 HA 0.07 0.22 0.68 -0.75 4.62 4.84 3h4wA1 PHE 134 HB2 0.03 -0.02 0.09 -0.04 3.15 3.21 3h4wA1 PHE 134 HB3 0.05 -0.09 0.15 -0.04 3.06 3.13 3h4wA1 PHE 134 HD2 0.11 0.10 -0.07 -0.04 7.28 7.39 3h4wA1 PHE 134 HE2 -0.17 0.07 -0.12 -0.04 7.38 7.12 3h4wA1 PHE 134 HZ -0.54 0.06 -0.09 -0.04 7.32 6.70 3h4wA1 ASN 135 H 0.25 0.70 -0.00 -0.55 8.53 8.93 3h4wA1 ASN 135 HA 0.04 0.14 0.60 -0.75 4.76 4.79 3h4wA1 ASN 135 HB2 -0.02 0.07 -0.36 -0.04 2.88 2.54 3h4wA1 ASN 135 HB3 -0.08 0.09 0.08 -0.04 2.79 2.84 3h4wA1 ASN 135 HD21 -0.07 -0.03 0.03 -0.04 7.03 6.93 3h4wA1 ASN 135 HD22 -0.10 0.57 0.18 -0.04 7.74 8.35 3h4wA1 ALA 136 H 0.06 0.23 -0.11 -0.55 8.40 8.03 3h4wA1 ALA 136 HA 0.01 -0.07 0.30 -0.75 4.34 3.82 3h4wA1 ALA 136 HB3 -0.02 0.04 0.07 -0.04 1.41 1.45 3h4wA1 LYS 137 H -0.00 0.11 -0.19 -0.55 8.42 7.78 3h4wA1 LYS 137 HA -0.02 0.10 0.32 -0.75 4.32 3.97 3h4wA1 LYS 137 HB2 -0.02 0.01 0.01 -0.04 1.87 1.83 3h4wA1 LYS 137 HB3 -0.02 0.07 0.03 -0.04 1.79 1.83 3h4wA1 LYS 137 HG2 -0.01 0.04 0.02 -0.04 1.46 1.46 3h4wA1 LYS 137 HG3 -0.01 -0.10 0.03 -0.04 1.46 1.34 3h4wA1 LYS 137 HD2 -0.02 0.02 -0.00 -0.04 1.69 1.65 3h4wA1 LYS 137 HD3 -0.02 0.04 0.00 -0.04 1.68 1.67 3h4wA1 LYS 137 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3h4wA1 LYS 137 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 3h4wA1 GLY 138 H -0.04 0.12 -0.55 -0.55 8.43 7.41 3h4wA1 GLY 138 HA2 -0.05 0.17 0.71 -0.51 4.01 4.32 3h4wA1 GLY 138 HA3 -0.07 0.07 0.28 -0.51 4.01 3.78 3h4wA1 GLY 139 H -0.04 0.44 -0.34 -0.55 8.43 7.94 3h4wA1 GLY 139 HA2 -0.03 -0.02 0.31 -0.51 4.01 3.76 3h4wA1 GLY 139 HA3 -0.07 0.10 0.42 -0.51 4.01 3.95 3h4wA1 ARG 140 H -0.08 0.57 -0.22 -0.55 8.46 8.18 3h4wA1 ARG 140 HA -0.12 0.17 0.77 -0.75 4.34 4.41 3h4wA1 ARG 140 HB2 -0.36 0.10 0.06 -0.04 1.90 1.66 3h4wA1 ARG 140 HB3 -0.87 -0.09 0.11 -0.04 1.80 0.91 3h4wA1 ARG 140 HG2 -1.34 -0.01 -0.09 -0.04 1.67 0.18 3h4wA1 ARG 140 HG3 -0.52 0.13 -0.41 -0.04 1.67 0.83 3h4wA1 ARG 140 HD2 -1.97 -0.14 -0.10 -0.04 3.22 0.98 3h4wA1 ARG 140 HD3 -0.82 -0.18 -0.29 -0.04 3.22 1.89 3h4wA1 GLY 141 H 0.11 0.14 -0.19 -0.55 8.43 7.94 3h4wA1 GLY 141 HA2 0.11 0.11 0.72 -0.51 4.01 4.44 3h4wA1 GLY 141 HA3 -0.06 0.04 0.31 -0.51 4.01 3.79 3h4wA1 PRO 142 HA -0.36 0.11 0.39 -0.51 4.44 4.07 3h4wA1 PRO 142 HB2 -1.17 0.04 0.08 -0.04 2.28 1.19 3h4wA1 PRO 142 HB3 -0.88 0.11 0.08 -0.04 2.02 1.28 3h4wA1 PRO 142 HG2 -0.53 0.16 -0.02 -0.04 2.03 1.60 3h4wA1 PRO 142 HG3 -1.22 0.05 -0.03 -0.04 2.03 0.79 3h4wA1 PRO 142 HD2 -0.39 0.12 0.19 -0.04 3.68 3.56 3h4wA1 PRO 142 HD3 -0.78 0.08 0.16 -0.04 3.65 3.07 3h4wA1 ALA 143 H -0.33 0.10 -0.17 -0.55 8.40 7.46 3h4wA1 ALA 143 HA -0.09 0.15 0.35 -0.75 4.34 4.00 3h4wA1 ALA 143 HB3 -0.04 0.03 0.03 -0.04 1.41 1.38 3h4wA1 GLU 144 H 0.09 0.01 -0.28 -0.55 8.60 7.88 3h4wA1 GLU 144 HA 0.14 0.11 0.49 -0.75 4.29 4.28 3h4wA1 GLU 144 HB2 0.37 -0.10 -0.00 -0.04 2.09 2.31 3h4wA1 GLU 144 HB3 0.36 0.08 0.05 -0.04 1.99 2.44 3h4wA1 GLU 144 HG2 0.06 0.31 0.05 -0.04 2.34 2.72 3h4wA1 GLU 144 HG3 0.08 0.01 -0.02 -0.04 2.34 2.37 3h4wA1 PHE 145 H 0.40 0.44 -0.24 -0.55 8.34 8.39 3h4wA1 PHE 145 HA -0.46 0.01 0.42 -0.75 4.62 3.84 3h4wA1 PHE 145 HB2 0.21 0.01 -0.06 -0.04 3.15 3.27 3h4wA1 PHE 145 HB3 0.06 0.13 0.13 -0.04 3.06 3.34 3h4wA1 PHE 145 HD2 -0.52 -0.01 -0.13 -0.04 7.28 6.58 3h4wA1 PHE 145 HE2 -0.56 -0.00 -0.15 -0.04 7.38 6.62 3h4wA1 PHE 145 HZ -0.28 0.05 -0.13 -0.04 7.32 6.92 3h4wA1 ASP 146 H 0.18 0.56 -0.07 -0.55 8.40 8.53 3h4wA1 ASP 146 HA -0.09 -0.01 0.40 -0.75 4.63 4.18 3h4wA1 ASP 146 HB2 0.08 0.06 0.16 -0.04 2.71 2.97 3h4wA1 ASP 146 HB3 0.03 0.28 0.03 -0.04 2.70 3.01 3h4wA1 ALA 147 H 0.02 0.43 -0.22 -0.55 8.40 8.08 3h4wA1 ALA 147 HA -0.02 0.06 0.34 -0.75 4.34 3.96 3h4wA1 ALA 147 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 3h4wA1 LEU 148 H -0.06 0.51 -0.23 -0.55 8.37 8.04 3h4wA1 LEU 148 HA -0.06 0.02 0.47 -0.75 4.35 4.03 3h4wA1 LEU 148 HB2 0.08 -0.01 0.11 -0.04 1.64 1.78 3h4wA1 LEU 148 HB3 -0.26 0.13 0.16 -0.04 1.64 1.62 3h4wA1 LEU 148 HG -0.35 0.05 -0.27 -0.04 1.64 1.02 3h4wA1 LEU 148 HD13 -0.05 -0.02 0.04 -0.04 0.93 0.86 3h4wA1 LEU 148 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.74 3h4wA1 ILE 149 H -0.37 0.48 -0.10 -0.55 8.25 7.70 3h4wA1 ILE 149 HA -0.36 0.00 0.44 -0.75 4.18 3.51 3h4wA1 ILE 149 HB -0.45 0.08 0.12 -0.04 1.89 1.61 3h4wA1 ILE 149 HG12 -0.77 -0.03 -0.04 -0.04 1.49 0.62 3h4wA1 ILE 149 HG13 -0.86 0.02 0.01 -0.04 1.21 0.34 3h4wA1 ILE 149 HG23 -0.35 0.02 -0.13 -0.04 0.93 0.43 3h4wA1 ILE 149 HD13 -1.47 -0.02 -0.12 -0.04 0.88 -0.77 3h4wA1 ARG 150 H -0.13 0.67 -0.10 -0.55 8.46 8.34 3h4wA1 ARG 150 HA -0.05 0.05 0.43 -0.75 4.34 4.02 3h4wA1 ARG 150 HB2 -0.05 0.06 0.14 -0.04 1.90 2.01 3h4wA1 ARG 150 HB3 -0.03 -0.05 0.00 -0.04 1.80 1.68 3h4wA1 ARG 150 HG2 -0.03 0.01 0.00 -0.04 1.67 1.61 3h4wA1 ARG 150 HG3 -0.05 0.16 -0.02 -0.04 1.67 1.72 3h4wA1 ARG 150 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3h4wA1 ARG 150 HD3 -0.02 0.10 0.04 -0.04 3.22 3.29 3h4wA1 GLN 151 H -0.07 0.47 -0.21 -0.55 8.47 8.11 3h4wA1 GLN 151 HA -0.03 0.00 0.39 -0.75 4.36 3.97 3h4wA1 GLN 151 HB2 -0.03 0.04 0.15 -0.04 2.15 2.27 3h4wA1 GLN 151 HB3 -0.06 0.07 0.18 -0.04 2.02 2.17 3h4wA1 GLN 151 HG2 -0.02 -0.00 0.06 -0.04 2.40 2.40 3h4wA1 GLN 151 HG3 -0.01 -0.08 0.01 -0.04 2.39 2.27 3h4wA1 GLN 151 HE21 -0.02 -0.03 -0.07 -0.04 6.97 6.81 3h4wA1 GLN 151 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 3h4wA1 LYS 152 H -0.11 0.40 -0.16 -0.55 8.42 7.99 3h4wA1 LYS 152 HA -0.05 0.06 0.44 -0.75 4.32 4.02 3h4wA1 LYS 152 HB2 -0.19 0.02 0.10 -0.04 1.87 1.75 3h4wA1 LYS 152 HB3 -0.13 0.05 -0.14 -0.04 1.79 1.54 3h4wA1 LYS 152 HG2 -0.12 0.01 0.00 -0.04 1.46 1.30 3h4wA1 LYS 152 HG3 -0.22 -0.14 -0.02 -0.04 1.46 1.03 3h4wA1 LYS 152 HD2 -0.09 0.02 -0.11 -0.04 1.69 1.47 3h4wA1 LYS 152 HD3 -0.06 0.07 -0.06 -0.04 1.68 1.59 3h4wA1 LYS 152 HE2 -0.06 -0.03 -0.04 -0.04 2.99 2.83 3h4wA1 LYS 152 HE3 -0.10 -0.12 0.02 -0.04 2.99 2.75 3h4wA1 LEU 153 H -0.07 0.51 0.02 -0.55 8.37 8.29 3h4wA1 LEU 153 HA 0.01 0.21 0.86 -0.75 4.35 4.68 3h4wA1 LEU 153 HB2 0.00 0.10 0.03 -0.04 1.64 1.73 3h4wA1 LEU 153 HB3 0.09 -0.06 -0.06 -0.04 1.64 1.57 3h4wA1 LEU 153 HG -0.11 -0.11 -0.14 -0.04 1.64 1.24 3h4wA1 LEU 153 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 3h4wA1 LEU 153 HD23 -0.06 0.07 -0.02 -0.04 0.89 0.83 3h4wA1 GLY 154 H -0.01 0.30 0.08 -0.55 8.43 8.25 3h4wA1 GLY 154 HA2 0.01 0.06 0.42 -0.51 4.01 4.00 3h4wA1 GLY 154 HA3 0.02 -0.04 0.36 -0.51 4.01 3.84 3h4wA1 ASP 155 H 0.05 0.12 0.23 -0.55 8.40 8.25 3h4wA1 ASP 155 HA 0.06 0.07 0.29 -0.75 4.63 4.30 3h4wA1 ASP 155 HB2 0.06 0.02 0.17 -0.04 2.71 2.93 3h4wA1 ASP 155 HB3 0.05 -0.07 0.14 -0.04 2.70 2.78 3h4wA1 ALA 156 H 0.06 0.48 -0.46 -0.55 8.40 7.93 3h4wA1 ALA 156 HA 0.06 0.20 0.60 -0.75 4.34 4.45 3h4wA1 ALA 156 HB3 -0.16 -0.02 0.11 -0.04 1.41 1.29 3h4wA1 VAL 157 H 0.13 0.29 -0.26 -0.55 8.24 7.85 3h4wA1 VAL 157 HA 0.30 0.25 0.83 -0.75 4.13 4.76 3h4wA1 VAL 157 HB 0.12 0.03 0.04 -0.04 2.12 2.28 3h4wA1 VAL 157 HG13 0.27 -0.05 -0.19 -0.04 0.97 0.95 3h4wA1 VAL 157 HG23 0.21 -0.03 -0.16 -0.04 0.95 0.93 3h4wA1 TYR 158 H 0.35 0.67 0.30 -0.55 8.29 9.07 3h4wA1 TYR 158 HA 0.15 0.10 0.87 -0.75 4.56 4.93 3h4wA1 TYR 158 HB2 0.11 0.09 0.00 -0.04 3.06 3.22 3h4wA1 TYR 158 HB3 0.17 -0.03 0.12 -0.04 2.98 3.20 3h4wA1 TYR 158 HD2 0.27 0.01 -0.10 -0.04 7.15 7.29 3h4wA1 TYR 158 HE2 0.20 -0.00 -0.11 -0.04 6.85 6.90 3h4wA1 GLY 159 H -0.12 0.12 0.02 -0.55 8.43 7.90 3h4wA1 GLY 159 HA2 0.09 0.22 0.63 -0.51 4.01 4.44 3h4wA1 GLY 159 HA3 -0.04 0.13 0.13 -0.51 4.01 3.72 3h4wA1 PRO 160 HA -0.10 0.09 0.30 -0.51 4.44 4.22 3h4wA1 PRO 160 HB2 -0.13 0.02 -0.01 -0.04 2.28 2.13 3h4wA1 PRO 160 HB3 -0.03 0.03 0.08 -0.04 2.02 2.07 3h4wA1 PRO 160 HG2 -0.20 0.05 0.07 -0.04 2.03 1.90 3h4wA1 PRO 160 HG3 -0.95 0.08 -0.08 -0.04 2.03 1.03 3h4wA1 PRO 160 HD2 -0.20 0.07 -0.21 -0.04 3.68 3.29 3h4wA1 PRO 160 HD3 -0.60 0.14 -0.22 -0.04 3.65 2.93 3h4wA1 GLY 161 H -0.11 0.21 -0.32 -0.55 8.43 7.67 3h4wA1 GLY 161 HA2 -0.01 0.04 0.31 -0.51 4.01 3.85 3h4wA1 GLY 161 HA3 -0.06 0.08 0.03 -0.51 4.01 3.55 3h4wA1 ASP 162 H -0.18 0.14 -0.30 -0.55 8.40 7.51 3h4wA1 ASP 162 HA -0.10 0.07 0.43 -0.75 4.63 4.27 3h4wA1 ASP 162 HB2 -1.07 0.07 0.11 -0.04 2.71 1.78 3h4wA1 ASP 162 HB3 -0.54 0.05 0.02 -0.04 2.70 2.19 3h4wA1 LEU 163 H -0.18 0.37 -0.12 -0.55 8.37 7.89 3h4wA1 LEU 163 HA 0.10 0.10 0.35 -0.75 4.35 4.14 3h4wA1 LEU 163 HB2 0.16 -0.01 -0.03 -0.04 1.64 1.73 3h4wA1 LEU 163 HB3 0.14 -0.04 0.02 -0.04 1.64 1.72 3h4wA1 LEU 163 HG -0.22 -0.01 -0.29 -0.04 1.64 1.08 3h4wA1 LEU 163 HD13 -0.65 0.02 -0.08 -0.04 0.93 0.18 3h4wA1 LEU 163 HD23 -0.59 -0.02 -0.09 -0.04 0.89 0.15 3h4wA1 THR 164 H 0.03 0.42 -0.33 -0.55 8.28 7.86 3h4wA1 THR 164 HA 0.03 -0.02 0.18 -0.75 4.39 3.83 3h4wA1 THR 164 HB 0.12 0.06 -0.01 -0.04 4.32 4.45 3h4wA1 THR 164 HG23 0.14 -0.01 -0.44 -0.04 1.22 0.87 3h4wA1 GLY 165 H 0.04 0.40 -0.28 -0.55 8.43 8.04 3h4wA1 GLY 165 HA2 0.03 0.04 0.29 -0.51 4.01 3.86 3h4wA1 GLY 165 HA3 0.07 -0.01 0.38 -0.51 4.01 3.93 3h4wA1 GLY 166 H -0.03 0.11 0.20 -0.55 8.43 8.16 3h4wA1 GLY 166 HA2 -0.02 0.11 0.52 -0.51 4.01 4.11 3h4wA1 GLY 166 HA3 -0.08 -0.07 0.33 -0.51 4.01 3.68 3h4wA1 HIS 167 H 0.08 0.54 -0.19 -0.55 8.41 8.30 3h4wA1 HIS 167 HA -0.01 0.00 0.42 -0.75 4.63 4.29 3h4wA1 HIS 167 HB2 -0.03 0.24 0.07 -0.04 3.26 3.50 3h4wA1 HIS 167 HB3 -0.05 -0.23 0.07 -0.04 3.20 2.94 3h4wA1 HIS 167 HD2 -0.02 0.23 0.06 -0.04 6.97 7.20 3h4wA1 HIS 167 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 3h4wA1 ALA 168 H 0.08 0.06 0.15 -0.55 8.40 8.14 3h4wA1 ALA 168 HA 0.06 0.17 0.41 -0.75 4.34 4.23 3h4wA1 ALA 168 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3h4wA1 THR 169 H -0.10 0.10 -0.02 -0.55 8.28 7.71 3h4wA1 THR 169 HA -0.96 0.26 0.73 -0.75 4.39 3.66 3h4wA1 THR 169 HB -1.22 0.09 0.04 -0.04 4.32 3.19 3h4wA1 THR 169 HG23 -0.32 0.02 -0.23 -0.04 1.22 0.65 3h4wA1 ALA 170 H -1.27 0.21 0.12 -0.55 8.40 6.92 3h4wA1 ALA 170 HA -0.08 0.11 0.42 -0.75 4.34 4.04 3h4wA1 ALA 170 HB3 0.12 0.04 0.07 -0.04 1.41 1.59 3h4wA1 ASP 171 H -0.35 0.44 -0.03 -0.55 8.40 7.91 3h4wA1 ASP 171 HA 0.04 0.13 0.35 -0.75 4.63 4.40 3h4wA1 ASP 171 HB2 -0.07 0.10 0.13 -0.04 2.71 2.82 3h4wA1 ASP 171 HB3 -0.13 -0.13 0.09 -0.04 2.70 2.49 3h4wA1 GLU 172 H -0.19 0.01 -0.22 -0.55 8.60 7.66 3h4wA1 GLU 172 HA -0.09 0.07 0.42 -0.75 4.29 3.94 3h4wA1 GLU 172 HB2 -0.08 -0.03 0.10 -0.04 2.09 2.05 3h4wA1 GLU 172 HB3 -0.10 -0.02 0.15 -0.04 1.99 1.98 3h4wA1 GLU 172 HG2 -0.02 0.10 -0.20 -0.04 2.34 2.18 3h4wA1 GLU 172 HG3 0.00 0.02 0.04 -0.04 2.34 2.37 3h4wA1 ALA 173 H -0.23 0.39 -0.24 -0.55 8.40 7.77 3h4wA1 ALA 173 HA -1.11 -0.02 0.38 -0.75 4.34 2.84 3h4wA1 ALA 173 HB3 -0.18 0.07 0.07 -0.04 1.41 1.32 3h4wA1 VAL 174 H -0.16 0.54 -0.09 -0.55 8.24 7.99 3h4wA1 VAL 174 HA -0.25 0.09 0.29 -0.75 4.13 3.51 3h4wA1 VAL 174 HB -0.18 -0.01 0.06 -0.04 2.12 1.95 3h4wA1 VAL 174 HG13 0.22 0.05 -0.05 -0.04 0.97 1.15 3h4wA1 VAL 174 HG23 -0.30 -0.00 -0.03 -0.04 0.95 0.58 3h4wA1 ARG 175 H -0.06 0.44 -0.13 -0.55 8.46 8.16 3h4wA1 ARG 175 HA -0.06 0.22 0.44 -0.75 4.34 4.18 3h4wA1 ARG 175 HB2 -0.07 0.01 0.15 -0.04 1.90 1.95 3h4wA1 ARG 175 HB3 -0.10 -0.08 0.02 -0.04 1.80 1.59 3h4wA1 ARG 175 HG2 -0.28 0.02 0.10 -0.04 1.67 1.46 3h4wA1 ARG 175 HG3 0.02 0.08 0.11 -0.04 1.67 1.84 3h4wA1 ARG 175 HD2 0.03 -0.08 -0.02 -0.04 3.22 3.11 3h4wA1 ARG 175 HD3 -0.02 -0.06 -0.07 -0.04 3.22 3.04 3h4wA1 ALA 176 H -0.12 0.39 -0.18 -0.55 8.40 7.94 3h4wA1 ALA 176 HA -0.02 0.00 0.39 -0.75 4.34 3.97 3h4wA1 ALA 176 HB3 -0.07 -0.03 0.10 -0.04 1.41 1.38 3h4wA1 GLY 177 H -0.10 0.44 -0.04 -0.55 8.43 8.18 3h4wA1 GLY 177 HA2 -0.03 0.11 0.84 -0.51 4.01 4.41 3h4wA1 GLY 177 HA3 -0.04 -0.06 0.23 -0.51 4.01 3.63 3h4wA1 GLY 178 H -0.09 0.30 0.05 -0.55 8.43 8.15 3h4wA1 GLY 178 HA2 -0.14 0.16 0.40 -0.51 4.01 3.92 3h4wA1 GLY 178 HA3 -0.29 -0.01 0.42 -0.51 4.01 3.62 3h4wA1 TRP 179 H 0.27 0.02 0.17 -0.55 7.97 7.88 3h4wA1 TRP 179 HA 0.06 0.19 0.65 -0.75 4.62 4.76 3h4wA1 TRP 179 HB2 0.05 -0.28 0.07 -0.04 3.23 3.03 3h4wA1 TRP 179 HB3 0.05 0.07 0.07 -0.04 3.23 3.38 3h4wA1 TRP 179 HD1 0.07 -0.04 0.05 -0.04 7.22 7.26 3h4wA1 TRP 179 HE1 0.16 0.48 0.11 -0.04 10.20 10.91 3h4wA1 TRP 179 HE3 0.03 0.04 -0.04 -0.04 7.59 7.58 3h4wA1 TRP 179 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.36 3h4wA1 TRP 179 HZ3 0.04 -0.00 -0.11 -0.04 7.13 7.02 3h4wA1 TRP 179 HH2 -1.02 -0.09 -0.09 -0.04 7.19 5.95 3h4wA1 PRO 180 HA 0.06 0.08 0.53 -0.51 4.44 4.60 3h4wA1 PRO 180 HB2 -0.09 0.08 -0.11 -0.04 2.28 2.12 3h4wA1 PRO 180 HB3 -0.00 -0.00 0.06 -0.04 2.02 2.03 3h4wA1 PRO 180 HG2 -0.29 0.05 -0.02 -0.04 2.03 1.73 3h4wA1 PRO 180 HG3 0.09 0.08 0.01 -0.04 2.03 2.17 3h4wA1 PRO 180 HD2 0.16 0.05 0.13 -0.04 3.68 3.98 3h4wA1 PRO 180 HD3 0.18 0.21 0.15 -0.04 3.65 4.15 3h4wA1 SER 181 H 0.03 0.09 0.15 -0.55 8.46 8.19 3h4wA1 SER 181 HA 0.04 0.12 0.57 -0.75 4.49 4.46 3h4wA1 SER 181 HB2 0.01 0.13 0.09 -0.04 3.95 4.14 3h4wA1 SER 181 HB3 0.02 0.08 0.12 -0.04 3.93 4.10 3h4wA1 ARG 182 H 0.03 0.64 0.26 -0.55 8.46 8.83 3h4wA1 ARG 182 HA 0.05 0.11 0.36 -0.75 4.34 4.11 3h4wA1 ARG 182 HB2 0.02 -0.03 0.05 -0.04 1.90 1.89 3h4wA1 ARG 182 HB3 0.04 0.07 -0.05 -0.04 1.80 1.81 3h4wA1 ARG 182 HG2 0.09 0.01 -0.28 -0.04 1.67 1.44 3h4wA1 ARG 182 HG3 0.02 -0.00 -0.48 -0.04 1.67 1.16 3h4wA1 ARG 182 HD2 -0.06 0.04 -0.18 -0.04 3.22 2.97 3h4wA1 ARG 182 HD3 -0.02 -0.05 -0.11 -0.04 3.22 3.00 3h4wA1 ALA 183 H 0.01 0.10 -0.13 -0.55 8.40 7.83 3h4wA1 ALA 183 HA -0.01 0.14 0.42 -0.75 4.34 4.14 3h4wA1 ALA 183 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 3h4wA1 ASP 184 H -0.01 0.05 -0.42 -0.55 8.40 7.47 3h4wA1 ASP 184 HA -0.01 0.06 0.39 -0.75 4.63 4.32 3h4wA1 ASP 184 HB2 -0.01 0.05 0.05 -0.04 2.71 2.76 3h4wA1 ASP 184 HB3 -0.01 0.04 0.01 -0.04 2.70 2.70 3h4wA1 LEU 185 H -0.05 0.26 -0.50 -0.55 8.37 7.53 3h4wA1 LEU 185 HA -0.11 0.14 0.60 -0.75 4.35 4.22 3h4wA1 LEU 185 HB2 -0.11 0.06 0.04 -0.04 1.64 1.58 3h4wA1 LEU 185 HB3 -0.21 -0.06 0.08 -0.04 1.64 1.41 3h4wA1 LEU 185 HG -0.21 -0.04 -0.23 -0.04 1.64 1.13 3h4wA1 LEU 185 HD13 -0.34 -0.02 -0.13 -0.04 0.93 0.40 3h4wA1 LEU 185 HD23 -0.66 0.00 -0.08 -0.04 0.89 0.12 3h4wA1 ALA 186 H -0.05 0.25 -0.50 -0.55 8.40 7.55 3h4wA1 ALA 186 HA -0.09 0.17 0.42 -0.75 4.34 4.08 3h4wA1 ALA 186 HB3 -0.06 -0.03 0.06 -0.04 1.41 1.34 3h4wA1 GLY 187 H -0.44 0.87 0.07 -0.55 8.43 8.38 3h4wA1 GLY 187 HA2 -1.27 -0.06 0.33 -0.51 4.01 2.49 3h4wA1 GLY 187 HA3 -0.25 -0.06 0.42 -0.51 4.01 3.60 3h4wA1 LYS 188 H -0.19 0.31 -0.14 -0.55 8.42 7.85 3h4wA1 LYS 188 HA -0.01 0.36 1.11 -0.75 4.32 5.03 3h4wA1 LYS 188 HB2 -0.06 0.06 0.03 -0.04 1.87 1.85 3h4wA1 LYS 188 HB3 0.09 -0.08 -0.04 -0.04 1.79 1.72 3h4wA1 LYS 188 HG2 -0.02 0.15 -0.47 -0.04 1.46 1.07 3h4wA1 LYS 188 HG3 0.01 -0.12 -0.11 -0.04 1.46 1.20 3h4wA1 LYS 188 HD2 0.18 -0.09 -0.38 -0.04 1.69 1.37 3h4wA1 LYS 188 HD3 0.08 0.15 -0.12 -0.04 1.68 1.75 3h4wA1 LYS 188 HE2 0.06 0.02 -0.10 -0.04 2.99 2.93 3h4wA1 LYS 188 HE3 0.14 -0.10 -0.08 -0.04 2.99 2.91 3h4wA1 PHE 189 H 0.20 0.79 0.42 -0.55 8.34 9.20 3h4wA1 PHE 189 HA 0.06 0.24 1.02 -0.75 4.62 5.19 3h4wA1 PHE 189 HB2 0.11 -0.03 0.03 -0.04 3.15 3.21 3h4wA1 PHE 189 HB3 -0.18 -0.05 0.02 -0.04 3.06 2.81 3h4wA1 PHE 189 HD2 -0.01 0.03 -0.04 -0.04 7.28 7.23 3h4wA1 PHE 189 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.20 3h4wA1 PHE 189 HZ 0.33 -0.10 -0.15 -0.04 7.32 7.36 3h4wA1 LEU 190 H 0.08 0.66 0.40 -0.55 8.37 8.97 3h4wA1 LEU 190 HA 0.35 0.25 0.89 -0.75 4.35 5.08 3h4wA1 LEU 190 HB2 0.13 -0.06 -0.01 -0.04 1.64 1.66 3h4wA1 LEU 190 HB3 0.32 -0.04 0.08 -0.04 1.64 1.96 3h4wA1 LEU 190 HG 0.32 0.17 0.00 -0.04 1.64 2.10 3h4wA1 LEU 190 HD13 -0.18 -0.02 -0.33 -0.04 0.93 0.36 3h4wA1 LEU 190 HD23 0.10 -0.02 -0.07 -0.04 0.89 0.86 3h4wA1 PHE 191 H 0.53 0.28 0.27 -0.55 8.34 8.86 3h4wA1 PHE 191 HA 0.14 0.32 1.11 -0.75 4.62 5.43 3h4wA1 PHE 191 HB2 0.17 0.10 0.16 -0.04 3.15 3.53 3h4wA1 PHE 191 HB3 0.15 -0.07 -0.03 -0.04 3.06 3.07 3h4wA1 PHE 191 HD2 0.13 0.05 -0.10 -0.04 7.28 7.33 3h4wA1 PHE 191 HE2 0.07 -0.01 -0.13 -0.04 7.38 7.27 3h4wA1 PHE 191 HZ -0.18 0.02 -0.10 -0.04 7.32 7.02 3h4wA1 GLU 192 H 0.15 0.67 0.36 -0.55 8.60 9.23 3h4wA1 GLU 192 HA 0.21 0.36 0.94 -0.75 4.29 5.04 3h4wA1 GLU 192 HB2 0.08 0.06 -0.09 -0.04 2.09 2.10 3h4wA1 GLU 192 HB3 0.01 -0.09 0.03 -0.04 1.99 1.90 3h4wA1 GLU 192 HG2 0.04 -0.03 -0.45 -0.04 2.34 1.86 3h4wA1 GLU 192 HG3 0.10 0.07 -0.11 -0.04 2.34 2.36 3h4wA1 LEU 193 H 0.05 0.55 0.22 -0.55 8.37 8.64 3h4wA1 LEU 193 HA -0.12 0.35 1.10 -0.75 4.35 4.93 3h4wA1 LEU 193 HB2 -0.16 -0.04 0.01 -0.04 1.64 1.41 3h4wA1 LEU 193 HB3 -0.17 -0.05 -0.09 -0.04 1.64 1.29 3h4wA1 LEU 193 HG -0.25 0.01 -0.32 -0.04 1.64 1.03 3h4wA1 LEU 193 HD13 -0.86 -0.01 -0.15 -0.04 0.93 -0.13 3h4wA1 LEU 193 HD23 -0.61 0.02 -0.04 -0.04 0.89 0.21 3h4wA1 ILE 194 H -0.15 0.65 0.32 -0.55 8.25 8.52 3h4wA1 ILE 194 HA -0.01 0.22 0.74 -0.75 4.18 4.38 3h4wA1 ILE 194 HB -0.39 0.06 0.09 -0.04 1.89 1.62 3h4wA1 ILE 194 HG12 -0.19 -0.01 -0.16 -0.04 1.49 1.09 3h4wA1 ILE 194 HG13 -0.28 -0.05 -0.07 -0.04 1.21 0.77 3h4wA1 ILE 194 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.61 3h4wA1 ILE 194 HD13 -0.53 -0.00 -0.09 -0.04 0.88 0.22 3h4wA1 PRO 195 HA -0.20 -0.06 0.65 -0.51 4.44 4.32 3h4wA1 PRO 195 HB2 -0.22 0.16 0.00 -0.04 2.28 2.19 3h4wA1 PRO 195 HB3 -0.22 -0.10 0.19 -0.04 2.02 1.84 3h4wA1 PRO 195 HG2 0.32 0.16 0.14 -0.04 2.03 2.61 3h4wA1 PRO 195 HG3 0.23 -0.28 0.14 -0.04 2.03 2.08 3h4wA1 PRO 195 HD2 0.08 0.16 0.24 -0.04 3.68 4.12 3h4wA1 PRO 195 HD3 0.12 0.26 0.25 -0.04 3.65 4.24 3h4wA1 GLY 196 H -0.37 -0.01 0.22 -0.55 8.43 7.73 3h4wA1 GLY 196 HA2 -0.30 0.21 0.74 -0.51 4.01 4.14 3h4wA1 GLY 196 HA3 -0.39 0.08 0.45 -0.51 4.01 3.64 3h4wA1 THR 197 H -0.25 0.18 0.22 -0.55 8.28 7.88 3h4wA1 THR 197 HA -0.16 0.11 0.36 -0.75 4.39 3.95 3h4wA1 THR 197 HB -0.07 0.05 0.05 -0.04 4.32 4.31 3h4wA1 THR 197 HG23 -0.07 0.01 0.06 -0.04 1.22 1.18 3h4wA1 VAL 198 H -0.28 0.23 -0.03 -0.55 8.24 7.61 3h4wA1 VAL 198 HA -0.06 0.12 0.48 -0.75 4.13 3.91 3h4wA1 VAL 198 HB -0.21 0.09 -0.04 -0.04 2.12 1.92 3h4wA1 VAL 198 HG13 0.06 0.01 -0.07 -0.04 0.97 0.92 3h4wA1 VAL 198 HG23 0.01 -0.01 -0.03 -0.04 0.95 0.88 3h4wA1 GLU 199 H -0.30 0.32 -0.06 -0.55 8.60 8.02 3h4wA1 GLU 199 HA -0.19 0.07 0.44 -0.75 4.29 3.86 3h4wA1 GLU 199 HB2 -0.34 -0.11 0.05 -0.04 2.09 1.65 3h4wA1 GLU 199 HB3 -0.54 0.24 0.20 -0.04 1.99 1.85 3h4wA1 GLU 199 HG2 -1.37 0.08 -0.08 -0.04 2.34 0.92 3h4wA1 GLU 199 HG3 -0.36 0.13 0.02 -0.04 2.34 2.09 3h4wA1 GLU 200 H -0.42 0.37 -0.22 -0.55 8.60 7.79 3h4wA1 GLU 200 HA -0.45 0.04 0.45 -0.75 4.29 3.58 3h4wA1 GLU 200 HB2 -0.17 0.14 0.08 -0.04 2.09 2.09 3h4wA1 GLU 200 HB3 -0.07 -0.01 0.08 -0.04 1.99 1.95 3h4wA1 GLU 200 HG2 -0.61 -0.02 0.00 -0.04 2.34 1.67 3h4wA1 GLU 200 HG3 -0.64 0.07 -0.02 -0.04 2.34 1.71 3h4wA1 LYS 201 H -0.08 0.31 -0.72 -0.55 8.42 7.38 3h4wA1 LYS 201 HA 0.05 0.17 0.76 -0.75 4.32 4.54 3h4wA1 LYS 201 HB2 0.00 0.06 0.14 -0.04 1.87 2.03 3h4wA1 LYS 201 HB3 0.03 -0.08 0.15 -0.04 1.79 1.85 3h4wA1 LYS 201 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 3h4wA1 LYS 201 HG3 -0.02 0.10 -0.08 -0.04 1.46 1.41 3h4wA1 LYS 201 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.58 3h4wA1 LYS 201 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 3h4wA1 LYS 201 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 3h4wA1 LYS 201 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 3h4wA1 ASN 202 H 0.07 0.32 -0.19 -0.55 8.53 8.19 3h4wA1 ASN 202 HA 0.13 0.03 0.55 -0.75 4.76 4.72 3h4wA1 ASN 202 HB2 0.10 -0.02 0.16 -0.04 2.88 3.09 3h4wA1 ASN 202 HB3 0.23 0.14 0.19 -0.04 2.79 3.30 3h4wA1 ASN 202 HD21 0.12 -0.09 -0.01 -0.04 7.03 7.00 3h4wA1 ASN 202 HD22 0.14 0.05 0.01 -0.04 7.74 7.90 3h4wA1 PRO 203 HA 0.03 0.11 0.43 -0.51 4.44 4.49 3h4wA1 PRO 203 HB2 -0.17 -0.03 0.03 -0.04 2.28 2.07 3h4wA1 PRO 203 HB3 -0.00 0.03 0.15 -0.04 2.02 2.16 3h4wA1 PRO 203 HG2 0.36 -0.05 0.08 -0.04 2.03 2.37 3h4wA1 PRO 203 HG3 0.13 0.02 0.11 -0.04 2.03 2.25 3h4wA1 PRO 203 HD2 0.21 -0.01 0.29 -0.04 3.68 4.12 3h4wA1 PRO 203 HD3 0.11 0.32 0.34 -0.04 3.65 4.38 3h4wA1 PHE 204 H 0.40 -0.02 -0.33 -0.55 8.34 7.84 3h4wA1 PHE 204 HA 0.04 0.18 0.74 -0.75 4.62 4.84 3h4wA1 PHE 204 HB2 0.06 -0.02 0.03 -0.04 3.15 3.18 3h4wA1 PHE 204 HB3 0.05 -0.12 0.11 -0.04 3.06 3.06 3h4wA1 PHE 204 HD2 0.04 -0.02 0.01 -0.04 7.28 7.26 3h4wA1 PHE 204 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 3h4wA1 PHE 204 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 3h4wA1 ASP 205 H 0.23 0.09 0.05 -0.55 8.40 8.22 3h4wA1 ASP 205 HA 0.12 0.36 0.87 -0.75 4.63 5.23 3h4wA1 ASP 205 HB2 0.07 -0.05 0.11 -0.04 2.71 2.80 3h4wA1 ASP 205 HB3 0.03 -0.03 0.17 -0.04 2.70 2.83 3h4wA1 LYS 206 H 0.20 0.09 -0.29 -0.55 8.42 7.87 3h4wA1 LYS 206 HA 0.11 -0.01 0.54 -0.75 4.32 4.20 3h4wA1 LYS 206 HB2 0.09 -0.04 0.07 -0.04 1.87 1.96 3h4wA1 LYS 206 HB3 0.17 0.05 0.03 -0.04 1.79 2.00 3h4wA1 LYS 206 HG2 0.15 0.19 -0.15 -0.04 1.46 1.61 3h4wA1 LYS 206 HG3 0.09 -0.10 0.07 -0.04 1.46 1.48 3h4wA1 LYS 206 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 3h4wA1 LYS 206 HD3 0.07 0.04 0.00 -0.04 1.68 1.75 3h4wA1 LYS 206 HE2 0.06 -0.14 0.01 -0.04 2.99 2.89 3h4wA1 LYS 206 HE3 0.04 0.03 0.05 -0.04 2.99 3.07 3h4wA1 LEU 207 H 0.11 0.04 0.17 -0.55 8.37 8.14 3h4wA1 LEU 207 HA 0.10 0.07 0.40 -0.75 4.35 4.17 3h4wA1 LEU 207 HB2 0.11 -0.06 0.11 -0.04 1.64 1.76 3h4wA1 LEU 207 HB3 0.13 -0.02 0.01 -0.04 1.64 1.71 3h4wA1 LEU 207 HG 0.06 0.00 0.11 -0.04 1.64 1.78 3h4wA1 LEU 207 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 3h4wA1 LEU 207 HD23 0.03 0.03 0.03 -0.04 0.89 0.94 3h4wA1 TRP 208 H 0.26 0.10 0.20 -0.55 7.97 7.99 3h4wA1 TRP 208 HA 0.07 0.21 0.64 -0.75 4.62 4.78 3h4wA1 TRP 208 HB2 0.12 -0.04 0.16 -0.04 3.23 3.42 3h4wA1 TRP 208 HB3 0.09 -0.13 0.15 -0.04 3.23 3.29 3h4wA1 TRP 208 HD1 0.06 0.15 -0.20 -0.04 7.22 7.19 3h4wA1 TRP 208 HE1 0.05 0.19 0.01 -0.04 10.20 10.41 3h4wA1 TRP 208 HE3 0.09 -0.11 0.05 -0.04 7.59 7.59 3h4wA1 TRP 208 HZ2 0.03 0.16 0.05 -0.04 7.44 7.63 3h4wA1 TRP 208 HZ3 0.04 0.05 0.03 -0.04 7.13 7.20 3h4wA1 TRP 208 HH2 0.02 0.05 0.03 -0.04 7.19 7.25 3h4wA1 THR 209 H 0.14 0.17 0.21 -0.55 8.28 8.25 3h4wA1 THR 209 HA 0.35 0.02 0.36 -0.75 4.39 4.37 3h4wA1 THR 209 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 3h4wA1 THR 209 HG23 -0.08 0.06 -0.27 -0.04 1.22 0.89 3h4wA1 ASP 210 H 0.34 0.07 -0.27 -0.55 8.40 7.99 3h4wA1 ASP 210 HA 0.33 0.13 0.36 -0.75 4.63 4.70 3h4wA1 ASP 210 HB2 0.50 0.11 -0.00 -0.04 2.71 3.28 3h4wA1 ASP 210 HB3 0.35 0.14 0.14 -0.04 2.70 3.29 3h4wA1 VAL 211 H 0.29 0.09 -0.03 -0.55 8.24 8.04 3h4wA1 VAL 211 HA 0.11 0.11 0.43 -0.75 4.13 4.02 3h4wA1 VAL 211 HB 0.15 -0.03 0.13 -0.04 2.12 2.34 3h4wA1 VAL 211 HG13 0.06 0.01 -0.09 -0.04 0.97 0.92 3h4wA1 VAL 211 HG23 0.14 0.02 0.06 -0.04 0.95 1.12 3h4wA1 GLU 212 H 0.20 0.54 -0.27 -0.55 8.60 8.53 3h4wA1 GLU 212 HA 0.03 0.05 0.38 -0.75 4.29 3.99 3h4wA1 GLU 212 HB2 0.16 0.06 -0.09 -0.04 2.09 2.18 3h4wA1 GLU 212 HB3 0.23 0.02 0.01 -0.04 1.99 2.21 3h4wA1 GLU 212 HG2 -0.20 -0.03 -0.13 -0.04 2.34 1.93 3h4wA1 GLU 212 HG3 -0.03 0.01 0.03 -0.04 2.34 2.30 3h4wA1 TYR 213 H 0.23 0.63 -0.06 -0.55 8.29 8.54 3h4wA1 TYR 213 HA -0.14 -0.02 0.52 -0.75 4.56 4.16 3h4wA1 TYR 213 HB2 0.12 -0.02 0.12 -0.04 3.06 3.24 3h4wA1 TYR 213 HB3 0.03 0.10 0.10 -0.04 2.98 3.18 3h4wA1 TYR 213 HD2 -0.20 0.00 -0.07 -0.04 7.15 6.84 3h4wA1 TYR 213 HE2 -0.01 0.19 0.07 -0.04 6.85 7.06 3h4wA1 ALA 214 H 0.03 0.65 -0.00 -0.55 8.40 8.53 3h4wA1 ALA 214 HA -0.24 0.08 0.56 -0.75 4.34 3.99 3h4wA1 ALA 214 HB3 -0.44 0.03 0.09 -0.04 1.41 1.05 3h4wA1 GLY 215 H -0.07 0.54 -0.23 -0.55 8.43 8.12 3h4wA1 GLY 215 HA2 -0.11 0.02 0.43 -0.51 4.01 3.84 3h4wA1 GLY 215 HA3 -0.08 0.07 0.32 -0.51 4.01 3.81 3h4wA1 HIS 216 H -0.17 0.40 -0.21 -0.55 8.41 7.90 3h4wA1 HIS 216 HA -0.30 -0.01 0.51 -0.75 4.63 4.08 3h4wA1 HIS 216 HB2 -0.38 -0.05 0.16 -0.04 3.26 2.96 3h4wA1 HIS 216 HB3 -0.68 0.22 0.28 -0.04 3.20 2.98 3h4wA1 HIS 216 HD2 -1.24 0.05 -0.03 -0.04 6.97 5.70 3h4wA1 HIS 216 HE1 -0.17 0.03 -0.08 -0.04 7.75 7.48 3h4wA1 LEU 217 H -0.54 0.53 -0.09 -0.55 8.37 7.73 3h4wA1 LEU 217 HA -0.80 -0.01 0.50 -0.75 4.35 3.28 3h4wA1 LEU 217 HB2 -0.79 0.15 0.25 -0.04 1.64 1.21 3h4wA1 LEU 217 HB3 -1.15 -0.03 0.09 -0.04 1.64 0.50 3h4wA1 LEU 217 HG -0.45 0.14 0.15 -0.04 1.64 1.44 3h4wA1 LEU 217 HD13 0.02 0.04 0.16 -0.04 0.93 1.11 3h4wA1 LEU 217 HD23 -0.34 -0.03 0.07 -0.04 0.89 0.55 3h4wA1 LYS 218 H -0.72 0.55 -0.08 -0.55 8.42 7.61 3h4wA1 LYS 218 HA -0.74 0.05 0.45 -0.75 4.32 3.33 3h4wA1 LYS 218 HB2 -0.20 0.07 0.13 -0.04 1.87 1.83 3h4wA1 LYS 218 HB3 -0.22 0.07 0.19 -0.04 1.79 1.79 3h4wA1 LYS 218 HG2 -0.04 -0.03 -0.20 -0.04 1.46 1.15 3h4wA1 LYS 218 HG3 0.15 0.02 0.03 -0.04 1.46 1.63 3h4wA1 LYS 218 HD2 0.14 0.13 -0.23 -0.04 1.69 1.70 3h4wA1 LYS 218 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 3h4wA1 LYS 218 HE2 0.10 0.04 -0.03 -0.04 2.99 3.06 3h4wA1 LYS 218 HE3 0.08 -0.13 -0.07 -0.04 2.99 2.82 3h4wA1 ASP 219 H -0.33 0.58 -0.15 -0.55 8.40 7.95 3h4wA1 ASP 219 HA -0.14 0.03 0.41 -0.75 4.63 4.17 3h4wA1 ASP 219 HB2 -0.20 0.05 0.16 -0.04 2.71 2.68 3h4wA1 ASP 219 HB3 -0.13 -0.05 0.01 -0.04 2.70 2.50 3h4wA1 LEU 220 H -0.47 0.63 -0.11 -0.55 8.37 7.88 3h4wA1 LEU 220 HA -0.23 0.02 0.39 -0.75 4.35 3.78 3h4wA1 LEU 220 HB2 -0.54 0.13 0.12 -0.04 1.64 1.31 3h4wA1 LEU 220 HB3 -0.31 -0.08 -0.45 -0.04 1.64 0.75 3h4wA1 LEU 220 HG -0.82 0.13 0.02 -0.04 1.64 0.93 3h4wA1 LEU 220 HD13 -0.53 -0.00 -0.09 -0.04 0.93 0.27 3h4wA1 LEU 220 HD23 -0.20 0.00 -0.05 -0.04 0.89 0.61 3h4wA1 ALA 221 H -0.44 0.72 -0.13 -0.55 8.40 8.01 3h4wA1 ALA 221 HA -0.10 -0.11 0.41 -0.75 4.34 3.79 3h4wA1 ALA 221 HB3 -0.08 0.06 0.13 -0.04 1.41 1.48 3h4wA1 ALA 222 H -0.11 0.48 -0.20 -0.55 8.40 8.02 3h4wA1 ALA 222 HA -0.00 0.04 0.43 -0.75 4.34 4.06 3h4wA1 ALA 222 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 3h4wA1 GLN 223 H -0.09 0.32 -0.45 -0.55 8.47 7.69 3h4wA1 GLN 223 HA -0.04 0.10 0.66 -0.75 4.36 4.32 3h4wA1 GLN 223 HB2 -0.09 0.02 0.13 -0.04 2.15 2.16 3h4wA1 GLN 223 HB3 -0.06 -0.07 0.13 -0.04 2.02 1.99 3h4wA1 GLN 223 HG2 -0.05 -0.06 0.00 -0.04 2.40 2.25 3h4wA1 GLN 223 HG3 -0.07 -0.00 -0.08 -0.04 2.39 2.20 3h4wA1 GLN 223 HE21 -0.07 -0.10 -0.06 -0.04 6.97 6.70 3h4wA1 GLN 223 HE22 -0.06 -0.02 -0.03 -0.04 7.69 7.55 3h4wA1 GLY 224 H -0.05 0.41 -0.39 -0.55 8.43 7.85 3h4wA1 GLY 224 HA2 -0.03 0.06 0.34 -0.51 4.01 3.87 3h4wA1 GLY 224 HA3 -0.03 0.05 0.52 -0.51 4.01 4.05 3h4wA1 LYS 225 H -0.10 0.72 -0.06 -0.55 8.42 8.43 3h4wA1 LYS 225 HA -0.06 0.22 0.88 -0.75 4.32 4.61 3h4wA1 LYS 225 HB2 -0.11 0.01 0.02 -0.04 1.87 1.75 3h4wA1 LYS 225 HB3 -0.09 -0.09 0.13 -0.04 1.79 1.70 3h4wA1 LYS 225 HG2 -0.05 0.02 -0.11 -0.04 1.46 1.28 3h4wA1 LYS 225 HG3 -0.06 0.24 -0.41 -0.04 1.46 1.19 3h4wA1 LYS 225 HD2 -0.07 -0.04 -0.04 -0.04 1.69 1.51 3h4wA1 LYS 225 HD3 -0.05 -0.06 -0.02 -0.04 1.68 1.50 3h4wA1 LYS 225 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 3h4wA1 LYS 225 HE3 -0.04 0.16 -0.01 -0.04 2.99 3.06 3h4wA1 LEU 226 H -0.09 0.25 -0.23 -0.55 8.37 7.76 3h4wA1 LEU 226 HA -0.22 0.02 0.31 -0.75 4.35 3.70 3h4wA1 LEU 226 HB2 -0.10 0.03 -0.01 -0.04 1.64 1.52 3h4wA1 LEU 226 HB3 -0.03 0.12 -0.03 -0.04 1.64 1.65 3h4wA1 LEU 226 HG -0.08 -0.12 -0.18 -0.04 1.64 1.22 3h4wA1 LEU 226 HD13 -0.41 0.00 0.03 -0.04 0.93 0.51 3h4wA1 LEU 226 HD23 0.22 0.05 -0.16 -0.04 0.89 0.96 3h4wA1 ALA 227 H -0.06 0.14 -0.40 -0.55 8.40 7.53 3h4wA1 ALA 227 HA -0.05 0.01 0.27 -0.75 4.34 3.81 3h4wA1 ALA 227 HB3 -0.03 0.03 -0.00 -0.04 1.41 1.37 3h4wA1 GLN 228 H -0.08 0.34 -0.43 -0.55 8.47 7.76 3h4wA1 GLN 228 HA -0.03 0.17 0.51 -0.75 4.36 4.26 3h4wA1 GLN 228 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.12 3h4wA1 GLN 228 HB3 -0.04 -0.03 0.01 -0.04 2.02 1.93 3h4wA1 GLN 228 HG2 -0.09 0.41 0.07 -0.04 2.40 2.75 3h4wA1 GLN 228 HG3 -0.05 -0.09 -0.20 -0.04 2.39 2.00 3h4wA1 GLN 228 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 3h4wA1 GLN 228 HE22 -0.05 0.02 0.02 -0.04 7.69 7.64 3h4wA1 SER 229 H -0.10 0.40 -0.29 -0.55 8.46 7.92 3h4wA1 SER 229 HA 0.03 -0.02 0.53 -0.75 4.49 4.27 3h4wA1 SER 229 HB2 -0.06 -0.10 0.14 -0.04 3.95 3.90 3h4wA1 SER 229 HB3 -0.22 -0.01 0.12 -0.04 3.93 3.77 3h4wA1 THR 230 H 0.17 -0.04 0.21 -0.55 8.28 8.08 3h4wA1 THR 230 HA 0.02 0.30 0.97 -0.75 4.39 4.93 3h4wA1 THR 230 HB -0.14 0.03 0.03 -0.04 4.32 4.20 3h4wA1 THR 230 HG23 -0.06 0.06 -0.17 -0.04 1.22 1.00 3h4wA1 ALA 231 H 0.15 0.05 0.19 -0.55 8.40 8.24 3h4wA1 ALA 231 HA 0.22 0.29 1.02 -0.75 4.34 5.12 3h4wA1 ALA 231 HB3 -0.04 -0.01 -0.23 -0.04 1.41 1.10 3h4wA1 PHE 232 H 0.42 0.79 0.31 -0.55 8.34 9.30 3h4wA1 PHE 232 HA 0.20 0.20 0.96 -0.75 4.62 5.22 3h4wA1 PHE 232 HB2 0.24 0.04 0.24 -0.04 3.15 3.62 3h4wA1 PHE 232 HB3 0.25 0.01 0.02 -0.04 3.06 3.29 3h4wA1 PHE 232 HD2 0.30 0.06 0.05 -0.04 7.28 7.65 3h4wA1 PHE 232 HE2 0.27 0.15 -0.07 -0.04 7.38 7.69 3h4wA1 PHE 232 HZ 0.24 0.06 -0.41 -0.04 7.32 7.17 3h4wA1 PRO 233 HA 0.09 0.02 0.72 -0.51 4.44 4.76 3h4wA1 PRO 233 HB2 0.14 0.04 0.02 -0.04 2.28 2.44 3h4wA1 PRO 233 HB3 0.15 -0.09 0.09 -0.04 2.02 2.13 3h4wA1 PRO 233 HG2 -0.32 0.13 0.13 -0.04 2.03 1.92 3h4wA1 PRO 233 HG3 -0.05 -0.04 0.00 -0.04 2.03 1.90 3h4wA1 PRO 233 HD2 0.18 0.18 0.37 -0.04 3.68 4.38 3h4wA1 PRO 233 HD3 0.28 0.16 0.17 -0.04 3.65 4.21 3h4wA1 ALA 234 H 0.18 0.60 0.38 -0.55 8.40 9.02 3h4wA1 ALA 234 HA 0.18 0.31 0.94 -0.75 4.34 5.02 3h4wA1 ALA 234 HB3 0.13 -0.02 -0.23 -0.04 1.41 1.25 3h4wA1 VAL 235 H -0.11 0.62 0.34 -0.55 8.24 8.53 3h4wA1 VAL 235 HA 0.10 0.03 0.82 -0.75 4.13 4.33 3h4wA1 VAL 235 HB 0.21 -0.01 0.15 -0.04 2.12 2.42 3h4wA1 VAL 235 HG13 0.06 0.01 -0.18 -0.04 0.97 0.82 3h4wA1 VAL 235 HG23 -0.35 0.01 -0.04 -0.04 0.95 0.53 3h4wA1 HIS 236 H 0.25 0.12 0.17 -0.55 8.41 8.41 3h4wA1 HIS 236 HA 0.11 0.27 0.69 -0.75 4.63 4.95 3h4wA1 HIS 236 HB2 0.08 -0.02 0.03 -0.04 3.26 3.31 3h4wA1 HIS 236 HB3 0.10 -0.06 0.19 -0.04 3.20 3.39 3h4wA1 HIS 236 HD2 -0.03 -0.03 -0.07 -0.04 6.97 6.80 3h4wA1 HIS 236 HE1 -0.00 -0.06 -0.11 -0.04 7.75 7.53 3h4wA1 GLY 237 H -0.05 0.68 0.37 -0.55 8.43 8.89 3h4wA1 GLY 237 HA2 -0.25 -0.15 0.46 -0.51 4.01 3.56 3h4wA1 GLY 237 HA3 -0.14 0.19 0.85 -0.51 4.01 4.40 3h4wA1 ALA 238 H -0.20 -0.10 0.21 -0.55 8.40 7.76 3h4wA1 ALA 238 HA -0.10 0.09 0.29 -0.75 4.34 3.86 3h4wA1 ALA 238 HB3 -0.78 -0.02 0.01 -0.04 1.41 0.58 3h4wA1 ALA 239 H 0.09 0.27 0.16 -0.55 8.40 8.37 3h4wA1 ALA 239 HA -0.05 0.10 0.62 -0.75 4.34 4.25 3h4wA1 ALA 239 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.27 3h4wA1 PRO 240 HA -0.05 0.04 0.59 -0.51 4.44 4.50 3h4wA1 PRO 240 HB2 -0.09 -0.03 0.06 -0.04 2.28 2.18 3h4wA1 PRO 240 HB3 -0.05 0.29 0.15 -0.04 2.02 2.37 3h4wA1 PRO 240 HG2 -0.07 0.00 -0.04 -0.04 2.03 1.88 3h4wA1 PRO 240 HG3 -0.05 0.04 0.03 -0.04 2.03 2.01 3h4wA1 PRO 240 HD2 -0.06 0.10 0.16 -0.04 3.68 3.84 3h4wA1 PRO 240 HD3 -0.05 0.12 0.07 -0.04 3.65 3.75 3h4wA1 GLY 241 H -0.23 0.03 0.17 -0.55 8.43 7.85 3h4wA1 GLY 241 HA2 -0.47 0.00 0.32 -0.51 4.01 3.36 3h4wA1 GLY 241 HA3 -0.29 0.03 0.37 -0.51 4.01 3.61 3h4wA1 ASP 242 H -0.35 0.11 0.12 -0.55 8.40 7.73 3h4wA1 ASP 242 HA -1.04 0.24 0.78 -0.75 4.63 3.86 3h4wA1 ASP 242 HB2 -0.13 0.04 0.07 -0.04 2.71 2.64 3h4wA1 ASP 242 HB3 -0.06 -0.04 0.19 -0.04 2.70 2.75 3h4wA1 PRO 243 HA -0.03 0.13 0.26 -0.51 4.44 4.28 3h4wA1 PRO 243 HB2 0.41 -0.03 -0.08 -0.04 2.28 2.53 3h4wA1 PRO 243 HB3 0.15 0.08 -0.01 -0.04 2.02 2.20 3h4wA1 PRO 243 HG2 0.37 0.01 -0.01 -0.04 2.03 2.35 3h4wA1 PRO 243 HG3 0.10 0.18 -0.09 -0.04 2.03 2.18 3h4wA1 PRO 243 HD2 0.04 0.03 0.13 -0.04 3.68 3.85 3h4wA1 PRO 243 HD3 -0.55 0.54 0.21 -0.04 3.65 3.81 3h4wA1 ARG 244 H 0.23 0.13 -0.44 -0.55 8.46 7.83 3h4wA1 ARG 244 HA 0.06 0.06 0.41 -0.75 4.34 4.12 3h4wA1 ARG 244 HB2 0.27 0.02 -0.01 -0.04 1.90 2.14 3h4wA1 ARG 244 HB3 0.32 -0.04 0.11 -0.04 1.80 2.15 3h4wA1 ARG 244 HG2 0.15 -0.03 0.02 -0.04 1.67 1.77 3h4wA1 ARG 244 HG3 0.49 -0.07 -0.03 -0.04 1.67 2.02 3h4wA1 ARG 244 HD2 0.32 0.23 0.13 -0.04 3.22 3.87 3h4wA1 ARG 244 HD3 0.33 0.14 0.05 -0.04 3.22 3.70 3h4wA1 GLU 245 H 0.01 0.49 -0.39 -0.55 8.60 8.15 3h4wA1 GLU 245 HA 0.04 0.08 0.44 -0.75 4.29 4.09 3h4wA1 GLU 245 HB2 -0.05 0.10 0.02 -0.04 2.09 2.12 3h4wA1 GLU 245 HB3 -0.02 -0.03 0.06 -0.04 1.99 1.96 3h4wA1 GLU 245 HG2 0.01 -0.02 0.07 -0.04 2.34 2.35 3h4wA1 GLU 245 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.27 3h4wA1 ARG 246 H -0.20 0.40 -0.49 -0.55 8.46 7.63 3h4wA1 ARG 246 HA -0.15 0.05 0.39 -0.75 4.34 3.87 3h4wA1 ARG 246 HB2 -0.27 -0.07 0.07 -0.04 1.90 1.59 3h4wA1 ARG 246 HB3 -0.24 0.09 0.09 -0.04 1.80 1.69 3h4wA1 ARG 246 HG2 -0.92 0.12 0.05 -0.04 1.67 0.88 3h4wA1 ARG 246 HG3 -1.28 -0.10 -0.35 -0.04 1.67 -0.10 3h4wA1 ARG 246 HD2 -0.58 -0.12 -0.04 -0.04 3.22 2.45 3h4wA1 ARG 246 HD3 -0.32 -0.06 -0.02 -0.04 3.22 2.78 3h4wA1 TYR 247 H -0.15 0.48 -0.39 -0.55 8.29 7.68 3h4wA1 TYR 247 HA -0.01 0.00 0.70 -0.75 4.56 4.50 3h4wA1 TYR 247 HB2 0.06 0.16 0.08 -0.04 3.06 3.32 3h4wA1 TYR 247 HB3 0.08 -0.14 0.00 -0.04 2.98 2.89 3h4wA1 TYR 247 HD2 -0.04 0.05 0.03 -0.04 7.15 7.15 3h4wA1 TYR 247 HE2 -0.43 -0.04 -0.05 -0.04 6.85 6.29 3h4wA1 ALA 248 H 0.09 0.11 0.15 -0.55 8.40 8.21 3h4wA1 ALA 248 HA 0.04 0.16 0.30 -0.75 4.34 4.08 3h4wA1 ALA 248 HB3 0.03 -0.01 0.09 -0.04 1.41 1.49 3h4wA1 ASP 249 H 0.12 0.01 -0.23 -0.55 8.40 7.75 3h4wA1 ASP 249 HA 0.07 0.23 0.76 -0.75 4.63 4.94 3h4wA1 ASP 249 HB2 0.07 0.03 0.06 -0.04 2.71 2.83 3h4wA1 ASP 249 HB3 0.09 -0.04 0.14 -0.04 2.70 2.85 3h4wA1 PRO 250 HA 0.12 0.15 0.36 -0.51 4.44 4.55 3h4wA1 PRO 250 HB2 0.07 0.02 -0.02 -0.04 2.28 2.30 3h4wA1 PRO 250 HB3 0.07 0.06 0.10 -0.04 2.02 2.21 3h4wA1 PRO 250 HG2 0.05 0.01 0.10 -0.04 2.03 2.14 3h4wA1 PRO 250 HG3 0.05 0.11 0.11 -0.04 2.03 2.26 3h4wA1 PRO 250 HD2 0.06 -0.01 0.25 -0.04 3.68 3.94 3h4wA1 PRO 250 HD3 0.06 0.53 0.42 -0.04 3.65 4.62 3h4wA1 ALA 251 H 0.09 0.07 -0.38 -0.55 8.40 7.63 3h4wA1 ALA 251 HA 0.10 0.12 0.32 -0.75 4.34 4.13 3h4wA1 ALA 251 HB3 0.09 0.01 0.02 -0.04 1.41 1.49 3h4wA1 LEU 252 H 0.14 0.37 -0.35 -0.55 8.37 7.99 3h4wA1 LEU 252 HA 0.24 0.11 0.53 -0.75 4.35 4.48 3h4wA1 LEU 252 HB2 0.14 0.16 0.05 -0.04 1.64 1.95 3h4wA1 LEU 252 HB3 0.14 -0.05 -0.03 -0.04 1.64 1.66 3h4wA1 LEU 252 HG 0.09 -0.05 -0.02 -0.04 1.64 1.61 3h4wA1 LEU 252 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 3h4wA1 LEU 252 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 3h4wA1 ARG 253 H 0.19 0.31 -0.26 -0.55 8.46 8.14 3h4wA1 ARG 253 HA 0.44 -0.01 0.18 -0.75 4.34 4.20 3h4wA1 ARG 253 HB2 0.16 0.15 0.11 -0.04 1.90 2.28 3h4wA1 ARG 253 HB3 0.23 -0.07 0.01 -0.04 1.80 1.93 3h4wA1 ARG 253 HG2 0.33 0.05 0.04 -0.04 1.67 2.05 3h4wA1 ARG 253 HG3 0.22 0.01 0.04 -0.04 1.67 1.90 3h4wA1 ARG 253 HD2 0.14 -0.03 -0.01 -0.04 3.22 3.27 3h4wA1 ARG 253 HD3 0.16 -0.13 -0.25 -0.04 3.22 2.96 3h4wA1 PRO 254 HA -0.04 0.18 0.42 -0.51 4.44 4.49 3h4wA1 PRO 254 HB2 -0.46 -0.16 0.09 -0.04 2.28 1.71 3h4wA1 PRO 254 HB3 -0.13 0.04 0.06 -0.04 2.02 1.95 3h4wA1 PRO 254 HG2 -0.37 0.09 -0.07 -0.04 2.03 1.63 3h4wA1 PRO 254 HG3 -0.10 0.02 -0.00 -0.04 2.03 1.91 3h4wA1 PRO 254 HD2 0.09 0.12 -0.57 -0.04 3.68 3.28 3h4wA1 PRO 254 HD3 0.05 0.20 0.07 -0.04 3.65 3.93 3h4wA1 TRP 255 H 0.08 0.49 -0.53 -0.55 7.97 7.47 3h4wA1 TRP 255 HA -0.04 0.02 0.86 -0.75 4.62 4.70 3h4wA1 TRP 255 HB2 -0.27 0.16 0.15 -0.04 3.23 3.23 3h4wA1 TRP 255 HB3 -0.22 -0.06 0.23 -0.04 3.23 3.14 3h4wA1 TRP 255 HD1 -0.06 0.14 0.07 -0.04 7.22 7.32 3h4wA1 TRP 255 HE1 -0.04 0.05 0.03 -0.04 10.20 10.20 3h4wA1 TRP 255 HE3 -0.06 0.04 0.12 -0.04 7.59 7.65 3h4wA1 TRP 255 HZ2 -0.04 0.15 0.09 -0.04 7.44 7.59 3h4wA1 TRP 255 HZ3 -0.05 0.07 -0.03 -0.04 7.13 7.07 3h4wA1 TRP 255 HH2 -0.04 0.14 -0.06 -0.04 7.19 7.18 3h4wA1 PHE 256 H 0.20 0.45 -0.11 -0.55 8.34 8.33 3h4wA1 PHE 256 HA 0.09 0.23 0.92 -0.75 4.62 5.10 3h4wA1 PHE 256 HB2 0.04 0.13 0.22 -0.04 3.15 3.49 3h4wA1 PHE 256 HB3 -0.20 -0.02 0.02 -0.04 3.06 2.83 3h4wA1 PHE 256 HD2 0.02 0.11 -0.19 -0.04 7.28 7.18 3h4wA1 PHE 256 HE2 -0.21 -0.06 -0.21 -0.04 7.38 6.86 3h4wA1 PHE 256 HZ -0.30 -0.14 -0.37 -0.04 7.32 6.47 3h4wA1 VAL 257 H 0.20 0.22 0.13 -0.55 8.24 8.24 3h4wA1 VAL 257 HA -0.11 0.21 0.79 -0.75 4.13 4.28 3h4wA1 VAL 257 HB 0.37 0.08 0.12 -0.04 2.12 2.64 3h4wA1 VAL 257 HG13 0.10 0.01 -0.42 -0.04 0.97 0.61 3h4wA1 VAL 257 HG23 0.35 0.00 -0.12 -0.04 0.95 1.14 3h4wA1 VAL 258 H -0.03 0.15 0.15 -0.55 8.24 7.96 3h4wA1 VAL 258 HA 0.30 0.33 0.97 -0.75 4.13 4.97 3h4wA1 VAL 258 HB 0.18 0.00 -0.09 -0.04 2.12 2.17 3h4wA1 VAL 258 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.91 3h4wA1 VAL 258 HG23 0.24 -0.01 -0.18 -0.04 0.95 0.96 3h4wA1 PHE 259 H 0.37 0.69 0.32 -0.55 8.34 9.16 3h4wA1 PHE 259 HA 0.23 0.10 0.92 -0.75 4.62 5.12 3h4wA1 PHE 259 HB2 0.11 0.05 0.05 -0.04 3.15 3.32 3h4wA1 PHE 259 HB3 0.25 0.01 0.00 -0.04 3.06 3.28 3h4wA1 PHE 259 HD2 0.36 0.11 -0.18 -0.04 7.28 7.53 3h4wA1 PHE 259 HE2 -0.12 -0.04 -0.17 -0.04 7.38 7.01 3h4wA1 PHE 259 HZ 0.01 0.04 -0.10 -0.04 7.32 7.24 3h4wA1 ASP 260 H 0.32 0.65 0.18 -0.55 8.40 9.01 3h4wA1 ASP 260 HA 0.21 0.29 0.89 -0.75 4.63 5.27 3h4wA1 ASP 260 HB2 0.15 -0.01 -0.40 -0.04 2.71 2.42 3h4wA1 ASP 260 HB3 0.27 -0.07 -0.06 -0.04 2.70 2.79 3h4wA1 GLY 261 H 0.30 0.87 0.41 -0.55 8.43 9.47 3h4wA1 GLY 261 HA2 0.03 -0.05 0.73 -0.51 4.01 4.21 3h4wA1 GLY 261 HA3 0.02 -0.00 0.28 -0.51 4.01 3.79 3h4wA1 ASP 262 H -0.17 -0.01 0.20 -0.55 8.40 7.88 3h4wA1 ASP 262 HA -0.02 0.18 0.45 -0.75 4.63 4.49 3h4wA1 ASP 262 HB2 -0.09 0.03 0.14 -0.04 2.71 2.74 3h4wA1 ASP 262 HB3 -0.15 -0.04 0.18 -0.04 2.70 2.65 3h4wA1 ALA 263 H 0.02 0.70 0.28 -0.55 8.40 8.86 3h4wA1 ALA 263 HA 0.21 0.10 0.28 -0.75 4.34 4.18 3h4wA1 ALA 263 HB3 0.04 0.03 0.02 -0.04 1.41 1.46 3h4wA1 ALA 264 H -0.02 0.12 -0.13 -0.55 8.40 7.82 3h4wA1 ALA 264 HA 0.01 0.13 0.29 -0.75 4.34 4.01 3h4wA1 ALA 264 HB3 -0.03 0.02 -0.08 -0.04 1.41 1.27 3h4wA1 THR 265 H -0.07 0.03 -0.42 -0.55 8.28 7.28 3h4wA1 THR 265 HA -0.06 0.05 0.38 -0.75 4.39 4.00 3h4wA1 THR 265 HB -0.28 0.12 0.08 -0.04 4.32 4.21 3h4wA1 THR 265 HG23 -0.16 0.01 -0.13 -0.04 1.22 0.90 3h4wA1 TYR 266 H -0.05 0.51 -0.14 -0.55 8.29 8.05 3h4wA1 TYR 266 HA 0.02 -0.04 0.32 -0.75 4.56 4.09 3h4wA1 TYR 266 HB2 0.00 0.13 0.05 -0.04 3.06 3.21 3h4wA1 TYR 266 HB3 0.02 0.03 -0.03 -0.04 2.98 2.96 3h4wA1 TYR 266 HD2 0.01 0.03 -0.27 -0.04 7.15 6.87 3h4wA1 TYR 266 HE2 -0.00 0.05 -0.14 -0.04 6.85 6.72 3h4wA1 LEU 267 H 0.08 0.33 -0.58 -0.55 8.37 7.65 3h4wA1 LEU 267 HA 0.08 0.15 0.79 -0.75 4.35 4.62 3h4wA1 LEU 267 HB2 0.05 0.07 0.07 -0.04 1.64 1.79 3h4wA1 LEU 267 HB3 0.04 -0.03 0.13 -0.04 1.64 1.74 3h4wA1 LEU 267 HG 0.05 -0.01 -0.00 -0.04 1.64 1.65 3h4wA1 LEU 267 HD13 0.10 0.05 -0.23 -0.04 0.93 0.80 3h4wA1 LEU 267 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 3h4wA1 ASN 268 H 0.03 0.43 -0.24 -0.55 8.53 8.20 3h4wA1 ASN 268 HA 0.01 0.18 0.57 -0.75 4.76 4.77 3h4wA1 ASN 268 HB2 -0.01 -0.06 0.17 -0.04 2.88 2.95 3h4wA1 ASN 268 HB3 -0.01 0.13 0.10 -0.04 2.79 2.97 3h4wA1 ASN 268 HD21 -0.04 -0.04 0.01 -0.04 7.03 6.92 3h4wA1 ASN 268 HD22 -0.03 -0.05 0.01 -0.04 7.74 7.63 3h4wA1 GLY 269 H 0.04 0.19 -0.39 -0.55 8.43 7.72 3h4wA1 GLY 269 HA2 0.03 0.05 0.26 -0.51 4.01 3.84 3h4wA1 GLY 269 HA3 0.01 0.16 0.63 -0.51 4.01 4.31 3h4wA1 SER 270 H 0.01 0.12 -0.25 -0.55 8.46 7.80 3h4wA1 SER 270 HA -0.00 0.13 0.36 -0.75 4.49 4.23 3h4wA1 SER 270 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.91 3h4wA1 SER 270 HB3 -0.01 0.02 -0.03 -0.04 3.93 3.87 3h4wA1 ILE 271 H 0.05 0.14 -0.25 -0.55 8.25 7.64 3h4wA1 ILE 271 HA 0.03 0.10 0.93 -0.75 4.18 4.48 3h4wA1 ILE 271 HB 0.18 0.09 -0.02 -0.04 1.89 2.10 3h4wA1 ILE 271 HG12 0.03 0.02 -0.59 -0.04 1.49 0.91 3h4wA1 ILE 271 HG13 0.01 -0.14 -0.62 -0.04 1.21 0.42 3h4wA1 ILE 271 HG23 0.28 -0.01 -0.29 -0.04 0.93 0.87 3h4wA1 ILE 271 HD13 -0.03 0.03 -0.40 -0.04 0.88 0.43 3h4wA1 ASP 272 H 0.01 0.12 0.12 -0.55 8.40 8.10 3h4wA1 ASP 272 HA 0.07 0.16 0.73 -0.75 4.63 4.83 3h4wA1 ASP 272 HB2 0.01 0.07 0.10 -0.04 2.71 2.85 3h4wA1 ASP 272 HB3 -0.02 -0.01 0.25 -0.04 2.70 2.88 3h4wA1 THR 273 H 0.15 0.35 0.15 -0.55 8.28 8.38 3h4wA1 THR 273 HA 0.40 0.07 0.36 -0.75 4.39 4.46 3h4wA1 THR 273 HB 0.10 0.11 0.11 -0.04 4.32 4.60 3h4wA1 THR 273 HG23 0.09 0.01 -0.02 -0.04 1.22 1.26 3h4wA1 SER 274 H 0.01 0.05 -0.28 -0.55 8.46 7.69 3h4wA1 SER 274 HA -1.05 0.16 0.39 -0.75 4.49 3.23 3h4wA1 SER 274 HB2 -0.28 0.04 0.06 -0.04 3.95 3.73 3h4wA1 SER 274 HB3 -0.16 0.04 0.07 -0.04 3.93 3.84 3h4wA1 TRP 275 H 0.15 0.25 -0.39 -0.55 7.97 7.44 3h4wA1 TRP 275 HA -0.21 0.02 0.34 -0.75 4.62 4.02 3h4wA1 TRP 275 HB2 -0.18 -0.05 0.10 -0.04 3.23 3.06 3h4wA1 TRP 275 HB3 -0.39 0.12 0.08 -0.04 3.23 3.00 3h4wA1 TRP 275 HD1 -0.13 -0.03 -0.01 -0.04 7.22 7.01 3h4wA1 TRP 275 HE1 -0.08 -0.03 -0.05 -0.04 10.20 10.00 3h4wA1 TRP 275 HE3 -1.89 0.02 -0.15 -0.04 7.59 5.52 3h4wA1 TRP 275 HZ2 0.03 -0.04 -0.04 -0.04 7.44 7.35 3h4wA1 TRP 275 HZ3 -1.13 -0.00 -0.06 -0.04 7.13 5.90 3h4wA1 TRP 275 HH2 -0.02 -0.07 -0.02 -0.04 7.19 7.05 3h4wA1 TYR 276 H 0.24 0.27 -0.29 -0.55 8.29 7.96 3h4wA1 TYR 276 HA -0.27 -0.01 0.35 -0.75 4.56 3.88 3h4wA1 TYR 276 HB2 0.01 0.20 0.05 -0.04 3.06 3.28 3h4wA1 TYR 276 HB3 0.08 0.07 -0.12 -0.04 2.98 2.97 3h4wA1 TYR 276 HD2 -0.00 0.08 -0.03 -0.04 7.15 7.16 3h4wA1 TYR 276 HE2 -0.53 -0.04 -0.09 -0.04 6.85 6.15 3h4wA1 ASP 277 H -0.06 0.20 -0.20 -0.55 8.40 7.79 3h4wA1 ASP 277 HA 0.01 0.19 0.46 -0.75 4.63 4.53 3h4wA1 ASP 277 HB2 -0.00 0.03 0.12 -0.04 2.71 2.82 3h4wA1 ASP 277 HB3 -0.16 -0.03 0.11 -0.04 2.70 2.58 3h4wA1 THR 278 H -0.26 0.55 -0.03 -0.55 8.28 7.99 3h4wA1 THR 278 HA -0.25 0.03 0.38 -0.75 4.39 3.79 3h4wA1 THR 278 HB -0.34 0.06 0.10 -0.04 4.32 4.10 3h4wA1 THR 278 HG23 -0.22 -0.02 -0.07 -0.04 1.22 0.88 3h4wA1 ARG 279 H -0.65 0.29 -0.38 -0.55 8.46 7.16 3h4wA1 ARG 279 HA -0.65 0.15 0.60 -0.75 4.34 3.69 3h4wA1 ARG 279 HB2 -1.73 0.04 0.06 -0.04 1.90 0.24 3h4wA1 ARG 279 HB3 -1.38 -0.06 0.09 -0.04 1.80 0.41 3h4wA1 ARG 279 HG2 -0.58 -0.03 -0.03 -0.04 1.67 1.00 3h4wA1 ARG 279 HG3 -0.79 -0.02 -0.06 -0.04 1.67 0.76 3h4wA1 ARG 279 HD2 -2.34 0.06 -0.05 -0.04 3.22 0.85 3h4wA1 ARG 279 HD3 -0.91 -0.05 -0.03 -0.04 3.22 2.20 3h4wA1 HIS 280 H -0.42 0.31 -0.39 -0.55 8.41 7.36 3h4wA1 HIS 280 HA 0.06 0.13 0.34 -0.75 4.63 4.40 3h4wA1 HIS 280 HB2 0.03 0.21 0.06 -0.04 3.26 3.51 3h4wA1 HIS 280 HB3 0.28 -0.22 0.20 -0.04 3.20 3.41 3h4wA1 HIS 280 HD2 0.02 0.05 0.01 -0.04 6.97 7.00 3h4wA1 HIS 280 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.60 3h4wA1 TYR 281 H -0.14 0.28 -0.14 -0.55 8.29 7.73 3h4wA1 TYR 281 HA 0.42 0.12 0.67 -0.75 4.56 5.02 3h4wA1 TYR 281 HB2 0.28 -0.09 -0.04 -0.04 3.06 3.17 3h4wA1 TYR 281 HB3 0.66 0.00 -0.12 -0.04 2.98 3.48 3h4wA1 TYR 281 HD2 -0.20 0.01 -0.11 -0.04 7.15 6.81 3h4wA1 TYR 281 HE2 -0.74 -0.05 -0.04 -0.04 6.85 5.98 3h4wA1 LEU 282 H 0.50 0.39 0.32 -0.55 8.37 9.02 3h4wA1 LEU 282 HA 0.09 0.20 0.75 -0.75 4.35 4.64 3h4wA1 LEU 282 HB2 0.19 -0.14 0.15 -0.04 1.64 1.80 3h4wA1 LEU 282 HB3 0.15 -0.05 -0.02 -0.04 1.64 1.69 3h4wA1 LEU 282 HG 0.03 0.05 0.03 -0.04 1.64 1.71 3h4wA1 LEU 282 HD13 -0.34 -0.03 -0.08 -0.04 0.93 0.44 3h4wA1 LEU 282 HD23 -0.68 0.03 -0.13 -0.04 0.89 0.06 3h4wA1 LEU 283 H 0.07 0.23 0.19 -0.55 8.37 8.31 3h4wA1 LEU 283 HA 0.10 0.21 1.02 -0.75 4.35 4.92 3h4wA1 LEU 283 HB2 -0.14 0.06 -0.12 -0.04 1.64 1.41 3h4wA1 LEU 283 HB3 -0.10 0.04 0.26 -0.04 1.64 1.81 3h4wA1 LEU 283 HG -0.40 -0.07 -0.18 -0.04 1.64 0.96 3h4wA1 LEU 283 HD13 -0.91 -0.00 -0.11 -0.04 0.93 -0.14 3h4wA1 LEU 283 HD23 -0.58 0.03 -0.13 -0.04 0.89 0.16 3h4wA1 ILE 284 H 0.14 0.79 0.29 -0.55 8.25 8.92 3h4wA1 ILE 284 HA 0.19 0.19 0.74 -0.75 4.18 4.55 3h4wA1 ILE 284 HB 0.10 -0.02 0.13 -0.04 1.89 2.06 3h4wA1 ILE 284 HG12 -0.14 -0.06 -0.15 -0.04 1.49 1.10 3h4wA1 ILE 284 HG13 -0.02 0.05 -0.16 -0.04 1.21 1.04 3h4wA1 ILE 284 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 3h4wA1 ILE 284 HD13 0.12 -0.02 -0.27 -0.04 0.88 0.66 3h4wA1 THR 286 HA -0.02 -0.10 0.29 -0.75 4.39 3.80 3h4wA1 THR 286 HB -0.06 -0.08 -0.02 -0.04 4.32 4.12 3h4wA1 THR 286 HG23 0.05 0.02 -0.27 -0.04 1.22 0.98 3h4wA1 ASP 287 H -0.08 0.10 0.11 -0.55 8.40 7.99 3h4wA1 ASP 287 HA 0.05 -0.02 0.46 -0.75 4.63 4.36 3h4wA1 ASP 287 HB2 -0.10 0.08 -0.05 -0.04 2.71 2.60 3h4wA1 ASP 287 HB3 -0.28 -0.05 0.24 -0.04 2.70 2.57 3h4wA1 ALA 288 H -0.09 0.67 0.08 -0.55 8.40 8.52 3h4wA1 ALA 288 HA 0.02 0.09 0.31 -0.75 4.34 4.01 3h4wA1 ALA 288 HB3 -0.04 -0.00 -0.05 -0.04 1.41 1.28 3h4wA1 HIS 289 H 0.28 -0.03 -0.39 -0.55 8.41 7.73 3h4wA1 HIS 289 HA 0.28 0.15 0.34 -0.75 4.63 4.64 3h4wA1 HIS 289 HB2 0.23 0.28 -0.30 -0.04 3.26 3.43 3h4wA1 HIS 289 HB3 0.38 0.01 -0.11 -0.04 3.20 3.43 3h4wA1 HIS 289 HD2 0.07 0.09 -0.08 -0.04 6.97 7.00 3h4wA1 HIS 289 HE1 -0.09 -0.03 0.09 -0.04 7.75 7.67 3h4wA1 ASN 290 H -0.41 0.46 -0.25 -0.55 8.53 7.79 3h4wA1 ASN 290 HA -0.12 0.08 0.48 -0.75 4.76 4.44 3h4wA1 ASN 290 HB2 -0.25 0.12 0.14 -0.04 2.88 2.85 3h4wA1 ASN 290 HB3 -0.13 -0.03 0.10 -0.04 2.79 2.69 3h4wA1 ASN 290 HD21 -0.11 -0.03 0.02 -0.04 7.03 6.86 3h4wA1 ASN 290 HD22 -0.18 -0.00 0.05 -0.04 7.74 7.57 3h4wA1 VAL 291 H -0.01 0.25 -0.40 -0.55 8.24 7.53 3h4wA1 VAL 291 HA 0.00 -0.01 0.50 -0.75 4.13 3.87 3h4wA1 VAL 291 HB 0.06 0.08 -0.01 -0.04 2.12 2.20 3h4wA1 VAL 291 HG13 0.03 0.05 -0.15 -0.04 0.97 0.86 3h4wA1 VAL 291 HG23 0.03 -0.03 -0.16 -0.04 0.95 0.76 3h4wA1 PRO 292 HA 0.02 -0.13 0.37 -0.51 4.44 4.19 3h4wA1 PRO 292 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 3h4wA1 PRO 292 HB3 0.01 -0.04 0.10 -0.04 2.02 2.04 3h4wA1 PRO 292 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 3h4wA1 PRO 292 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 3h4wA1 PRO 292 HD2 0.01 0.09 0.19 -0.04 3.68 3.94 3h4wA1 PRO 292 HD3 -0.00 0.15 0.25 -0.04 3.65 4.01 3h4wA1 PRO 293 HA 0.02 -0.07 0.41 -0.51 4.44 4.29 3h4wA1 PRO 293 HB2 0.02 0.07 -0.02 -0.04 2.28 2.31 3h4wA1 PRO 293 HB3 0.01 -0.03 0.09 -0.04 2.02 2.05 3h4wA1 PRO 293 HG2 0.02 0.03 0.08 -0.04 2.03 2.11 3h4wA1 PRO 293 HG3 0.01 -0.02 0.07 -0.04 2.03 2.05 3h4wA1 PRO 293 HD2 0.02 0.12 0.28 -0.04 3.68 4.06 3h4wA1 PRO 293 HD3 0.01 0.06 0.14 -0.04 3.65 3.82 3h4wA1 VAL 294 H 0.02 -0.03 0.09 -0.55 8.24 7.78 3h4wA1 VAL 294 HA 0.05 0.40 0.22 -0.75 4.13 4.05 3h4wA1 VAL 294 HB 0.07 0.05 0.04 -0.04 2.12 2.23 3h4wA1 VAL 294 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.91 3h4wA1 VAL 294 HG23 0.04 -0.05 -0.03 -0.04 0.95 0.86 3h4wA1 ILE 295 H 0.15 0.62 0.32 -0.55 8.25 8.79 3h4wA1 ILE 295 HA 0.07 0.12 0.70 -0.75 4.18 4.32 3h4wA1 ILE 295 HB 0.05 -0.22 0.15 -0.04 1.89 1.83 3h4wA1 ILE 295 HG12 0.21 0.19 0.08 -0.04 1.49 1.93 3h4wA1 ILE 295 HG13 0.34 -0.01 -0.25 -0.04 1.21 1.25 3h4wA1 ILE 295 HG23 0.03 0.06 -0.08 -0.04 0.93 0.90 3h4wA1 ILE 295 HD13 0.08 -0.01 -0.18 -0.04 0.88 0.73 3h4wA1 ASP 296 H 0.08 0.08 0.09 -0.55 8.40 8.09 3h4wA1 ASP 296 HA 0.13 0.10 0.37 -0.75 4.63 4.48 3h4wA1 ASP 296 HB2 0.06 0.11 0.00 -0.04 2.71 2.84 3h4wA1 ASP 296 HB3 0.07 -0.04 -0.24 -0.04 2.70 2.46 3h4wA1 GLY 297 H -0.01 0.16 0.17 -0.55 8.43 8.21 3h4wA1 GLY 297 HA2 -0.54 0.07 0.45 -0.51 4.01 3.49 3h4wA1 GLY 297 HA3 -0.75 0.03 0.35 -0.51 4.01 3.12 3h4wA1 THR 298 H 0.04 -0.12 -0.26 -0.55 8.28 7.40 3h4wA1 THR 298 HA -0.00 0.30 0.81 -0.75 4.39 4.75 3h4wA1 THR 298 HB -0.06 -0.07 0.06 -0.04 4.32 4.20 3h4wA1 THR 298 HG23 -0.66 0.06 -0.02 -0.04 1.22 0.56 3h4wA1 HIS 299 H 0.06 -0.11 -0.05 -0.55 8.41 7.77 3h4wA1 HIS 299 HA -0.11 0.33 0.90 -0.75 4.63 5.00 3h4wA1 HIS 299 HB2 -0.04 -0.08 0.12 -0.04 3.26 3.22 3h4wA1 HIS 299 HB3 -0.07 0.04 0.17 -0.04 3.20 3.30 3h4wA1 HIS 299 HD2 -0.05 -0.07 -0.04 -0.04 6.97 6.76 3h4wA1 HIS 299 HE1 -0.13 0.04 -0.00 -0.04 7.75 7.62 3h4wA1 PRO 300 HA -0.06 0.02 0.61 -0.51 4.44 4.50 3h4wA1 PRO 300 HB2 -0.28 0.03 0.03 -0.04 2.28 2.01 3h4wA1 PRO 300 HB3 -0.09 -0.02 0.09 -0.04 2.02 1.96 3h4wA1 PRO 300 HG2 -0.80 0.05 -0.19 -0.04 2.03 1.04 3h4wA1 PRO 300 HG3 -1.10 0.10 -0.12 -0.04 2.03 0.87 3h4wA1 PRO 300 HD2 -0.27 0.29 -0.39 -0.04 3.68 3.28 3h4wA1 PRO 300 HD3 0.04 0.03 -0.53 -0.04 3.65 3.15 3h4wA1 THR 301 H -0.10 0.07 0.17 -0.55 8.28 7.87 3h4wA1 THR 301 HA -0.09 0.22 0.65 -0.75 4.39 4.41 3h4wA1 THR 301 HB -0.07 -0.01 0.17 -0.04 4.32 4.37 3h4wA1 THR 301 HG23 -0.05 0.04 0.09 -0.04 1.22 1.26 3h4wA1 GLU 302 H -0.10 0.21 0.15 -0.55 8.60 8.32 3h4wA1 GLU 302 HA -0.18 0.13 0.45 -0.75 4.29 3.93 3h4wA1 GLU 302 HB2 -0.08 0.08 0.14 -0.04 2.09 2.18 3h4wA1 GLU 302 HB3 -0.07 -0.04 0.12 -0.04 1.99 1.96 3h4wA1 GLU 302 HG2 -0.07 0.00 -0.23 -0.04 2.34 2.00 3h4wA1 GLU 302 HG3 -0.08 0.00 0.01 -0.04 2.34 2.23 3h4wA1 ALA 303 H -0.08 0.08 -0.13 -0.55 8.40 7.72 3h4wA1 ALA 303 HA -0.07 0.13 0.36 -0.75 4.34 4.01 3h4wA1 ALA 303 HB3 -0.05 0.02 0.03 -0.04 1.41 1.38 3h4wA1 GLU 304 H -0.11 -0.01 -0.30 -0.55 8.60 7.63 3h4wA1 GLU 304 HA -0.07 0.11 0.43 -0.75 4.29 4.01 3h4wA1 GLU 304 HB2 -0.15 -0.02 0.15 -0.04 2.09 2.04 3h4wA1 GLU 304 HB3 -0.09 0.08 -0.01 -0.04 1.99 1.93 3h4wA1 GLU 304 HG2 -0.04 0.12 0.05 -0.04 2.34 2.43 3h4wA1 GLU 304 HG3 -0.06 -0.08 0.05 -0.04 2.34 2.21 3h4wA1 ALA 305 H -0.32 0.50 -0.22 -0.55 8.40 7.82 3h4wA1 ALA 305 HA -0.58 0.04 0.31 -0.75 4.34 3.36 3h4wA1 ALA 305 HB3 -1.02 0.01 0.00 -0.04 1.41 0.36 3h4wA1 LEU 306 H -0.17 0.61 -0.07 -0.55 8.37 8.20 3h4wA1 LEU 306 HA -0.04 0.07 0.41 -0.75 4.35 4.04 3h4wA1 LEU 306 HB2 -0.06 0.02 0.09 -0.04 1.64 1.64 3h4wA1 LEU 306 HB3 -0.04 0.00 -0.03 -0.04 1.64 1.54 3h4wA1 LEU 306 HG -0.09 0.06 0.05 -0.04 1.64 1.61 3h4wA1 LEU 306 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 3h4wA1 LEU 306 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 3h4wA1 ALA 307 H -0.06 0.50 -0.24 -0.55 8.40 8.05 3h4wA1 ALA 307 HA -0.01 0.02 0.44 -0.75 4.34 4.03 3h4wA1 ALA 307 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 3h4wA1 ARG 308 H -0.02 0.42 -0.28 -0.55 8.46 8.04 3h4wA1 ARG 308 HA 0.07 0.04 0.40 -0.75 4.34 4.09 3h4wA1 ARG 308 HB2 0.09 0.06 0.06 -0.04 1.90 2.07 3h4wA1 ARG 308 HB3 0.17 0.08 0.11 -0.04 1.80 2.11 3h4wA1 ARG 308 HG2 0.34 -0.03 -0.18 -0.04 1.67 1.76 3h4wA1 ARG 308 HG3 0.29 -0.09 -0.22 -0.04 1.67 1.61 3h4wA1 ARG 308 HD2 0.12 0.11 0.02 -0.04 3.22 3.42 3h4wA1 ARG 308 HD3 0.10 -0.11 0.05 -0.04 3.22 3.22 3h4wA1 VAL 309 H 0.08 0.58 -0.09 -0.55 8.24 8.26 3h4wA1 VAL 309 HA 0.12 -0.02 0.37 -0.75 4.13 3.84 3h4wA1 VAL 309 HB 0.06 0.07 0.09 -0.04 2.12 2.30 3h4wA1 VAL 309 HG13 0.05 0.01 -0.24 -0.04 0.97 0.75 3h4wA1 VAL 309 HG23 0.25 0.04 -0.04 -0.04 0.95 1.15 3h4wA1 ARG 310 H 0.02 0.57 -0.20 -0.55 8.46 8.29 3h4wA1 ARG 310 HA -0.01 0.06 0.40 -0.75 4.34 4.03 3h4wA1 ARG 310 HB2 -0.00 0.09 0.12 -0.04 1.90 2.06 3h4wA1 ARG 310 HB3 -0.01 -0.05 0.03 -0.04 1.80 1.73 3h4wA1 ARG 310 HG2 -0.00 0.18 0.09 -0.04 1.67 1.89 3h4wA1 ARG 310 HG3 -0.01 -0.10 -0.04 -0.04 1.67 1.48 3h4wA1 ARG 310 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 3h4wA1 ARG 310 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.14 3h4wA1 GLN 311 H 0.02 0.52 -0.21 -0.55 8.47 8.26 3h4wA1 GLN 311 HA -0.00 -0.00 0.41 -0.75 4.36 4.01 3h4wA1 GLN 311 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 3h4wA1 GLN 311 HB3 0.04 0.11 0.15 -0.04 2.02 2.28 3h4wA1 GLN 311 HG2 0.02 -0.02 -0.29 -0.04 2.40 2.06 3h4wA1 GLN 311 HG3 0.01 -0.05 0.00 -0.04 2.39 2.31 3h4wA1 GLN 311 HE21 0.03 0.09 -0.04 -0.04 6.97 7.01 3h4wA1 GLN 311 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 3h4wA1 LEU 312 H 0.03 0.59 -0.12 -0.55 8.37 8.33 3h4wA1 LEU 312 HA 0.01 0.02 0.41 -0.75 4.35 4.04 3h4wA1 LEU 312 HB2 0.04 0.10 0.04 -0.04 1.64 1.78 3h4wA1 LEU 312 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.54 3h4wA1 LEU 312 HG 0.08 0.28 0.05 -0.04 1.64 2.00 3h4wA1 LEU 312 HD13 0.08 -0.03 -0.01 -0.04 0.93 0.93 3h4wA1 LEU 312 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.79 3h4wA1 ALA 313 H -0.02 0.59 -0.23 -0.55 8.40 8.21 3h4wA1 ALA 313 HA -0.07 0.11 0.47 -0.75 4.34 4.10 3h4wA1 ALA 313 HB3 -0.05 0.09 0.07 -0.04 1.41 1.48 3h4wA1 ALA 314 H -0.06 0.58 -0.12 -0.55 8.40 8.25 3h4wA1 ALA 314 HA -0.16 0.06 0.44 -0.75 4.34 3.92 3h4wA1 ALA 314 HB3 -0.06 0.02 0.11 -0.04 1.41 1.43 3h4wA1 ALA 315 H -0.08 0.31 -0.51 -0.55 8.40 7.58 3h4wA1 ALA 315 HA -0.05 0.03 0.62 -0.75 4.34 4.19 3h4wA1 ALA 315 HB3 0.02 -0.01 0.09 -0.04 1.41 1.46 3h4wA1 HIS 316 H -0.25 0.50 -0.55 -0.55 8.41 7.56 3h4wA1 HIS 316 HA -0.02 0.06 0.24 -0.75 4.63 4.15 3h4wA1 HIS 316 HB2 0.01 0.15 -0.08 -0.04 3.26 3.31 3h4wA1 HIS 316 HB3 0.02 -0.06 0.10 -0.04 3.20 3.21 3h4wA1 HIS 316 HD2 0.04 -0.04 -0.35 -0.04 6.97 6.57 3h4wA1 HIS 316 HE1 0.01 -0.10 0.04 -0.04 7.75 7.65 3h4wA1 ALA 317 H -0.04 0.48 -0.19 -0.55 8.40 8.11 3h4wA1 ALA 317 HA -0.09 -0.00 0.60 -0.75 4.34 4.09 3h4wA1 ALA 317 HB3 -0.03 -0.01 -0.14 -0.04 1.41 1.18 3h4wA1 SER 318 H -0.06 0.39 0.44 -0.55 8.46 8.68 3h4wA1 SER 318 HA -0.30 0.43 0.98 -0.75 4.49 4.85 3h4wA1 SER 318 HB2 -0.02 -0.14 0.10 -0.04 3.95 3.85 3h4wA1 SER 318 HB3 -0.63 0.05 0.06 -0.04 3.93 3.37 3h4wA1 PHE 319 H 0.07 0.43 0.31 -0.55 8.34 8.59 3h4wA1 PHE 319 HA -0.06 0.36 0.84 -0.75 4.62 5.00 3h4wA1 PHE 319 HB2 -0.04 -0.16 -0.02 -0.04 3.15 2.89 3h4wA1 PHE 319 HB3 -0.04 -0.06 -0.18 -0.04 3.06 2.74 3h4wA1 PHE 319 HD2 -0.08 -0.06 -0.34 -0.04 7.28 6.75 3h4wA1 PHE 319 HE2 -0.18 0.05 -0.19 -0.04 7.38 7.01 3h4wA1 PHE 319 HZ -0.41 0.04 -0.14 -0.04 7.32 6.77 3h4wA1 ALA 320 H 0.10 0.71 0.35 -0.55 8.40 9.02 3h4wA1 ALA 320 HA 0.05 0.13 0.90 -0.75 4.34 4.66 3h4wA1 ALA 320 HB3 0.08 0.02 0.03 -0.04 1.41 1.50 3h4wA1 THR 321 H -0.03 0.21 0.16 -0.55 8.28 8.07 3h4wA1 THR 321 HA -0.14 0.37 1.21 -0.75 4.39 5.08 3h4wA1 THR 321 HB -0.04 0.02 -0.14 -0.04 4.32 4.12 3h4wA1 THR 321 HG23 0.01 0.03 -0.27 -0.04 1.22 0.95 3h4wA1 ALA 322 H -0.33 0.63 0.31 -0.55 8.40 8.47 3h4wA1 ALA 322 HA -0.29 -0.02 0.52 -0.75 4.34 3.79 3h4wA1 ALA 322 HB3 -1.35 0.03 0.13 -0.04 1.41 0.17 3h4wA1 ASP 323 H -0.62 0.55 0.32 -0.55 8.40 8.10 3h4wA1 ASP 323 HA -0.03 0.15 0.92 -0.75 4.63 4.91 3h4wA1 ASP 323 HB2 -0.09 -0.11 0.02 -0.04 2.71 2.48 3h4wA1 ASP 323 HB3 -0.12 0.15 0.03 -0.04 2.70 2.71 3h4wA1 TRP 324 H -0.14 0.12 -0.19 -0.55 7.97 7.21 3h4wA1 TRP 324 HA -0.23 0.31 0.34 -0.75 4.62 4.29 3h4wA1 TRP 324 HB2 -0.02 0.04 0.06 -0.04 3.23 3.28 3h4wA1 TRP 324 HB3 -0.07 -0.01 0.13 -0.04 3.23 3.23 3h4wA1 TRP 324 HD1 -0.16 0.03 -0.57 -0.04 7.22 6.48 3h4wA1 TRP 324 HE1 -0.07 0.29 -0.04 -0.04 10.20 10.33 3h4wA1 TRP 324 HE3 0.01 0.06 -0.12 -0.04 7.59 7.51 3h4wA1 TRP 324 HZ2 0.08 0.01 -0.19 -0.04 7.44 7.30 3h4wA1 TRP 324 HZ3 0.02 0.10 -0.13 -0.04 7.13 7.08 3h4wA1 TRP 324 HH2 0.04 0.06 -0.18 -0.04 7.19 7.07 3h4wA1 TYR 325 H 0.06 0.41 -0.13 -0.55 8.29 8.08 3h4wA1 TYR 325 HA 0.08 0.06 0.36 -0.75 4.56 4.30 3h4wA1 TYR 325 HB2 -0.58 0.08 0.08 -0.04 3.06 2.59 3h4wA1 TYR 325 HB3 -0.30 -0.08 0.05 -0.04 2.98 2.61 3h4wA1 TYR 325 HD2 -0.20 -0.00 -0.01 -0.04 7.15 6.90 3h4wA1 TYR 325 HE2 -0.11 -0.07 0.04 -0.04 6.85 6.67 3h4wA1 PRO 326 HA -0.06 0.11 0.57 -0.51 4.44 4.55 3h4wA1 PRO 326 HB2 -0.17 0.03 -0.01 -0.04 2.28 2.08 3h4wA1 PRO 326 HB3 -0.06 -0.03 0.13 -0.04 2.02 2.01 3h4wA1 PRO 326 HG2 -1.24 0.02 -0.04 -0.04 2.03 0.73 3h4wA1 PRO 326 HG3 -0.92 0.00 0.03 -0.04 2.03 1.10 3h4wA1 PRO 326 HD2 -0.45 0.20 0.01 -0.04 3.68 3.40 3h4wA1 PRO 326 HD3 -1.72 0.03 0.20 -0.04 3.65 2.12 3h4wA1 LEU 327 H 0.01 0.52 -0.53 -0.55 8.37 7.83 3h4wA1 LEU 327 HA -0.01 0.17 0.95 -0.75 4.35 4.71 3h4wA1 LEU 327 HB2 -0.01 0.11 0.15 -0.04 1.64 1.85 3h4wA1 LEU 327 HB3 -0.07 -0.19 0.14 -0.04 1.64 1.49 3h4wA1 LEU 327 HG -0.13 0.02 -0.30 -0.04 1.64 1.19 3h4wA1 LEU 327 HD13 -0.39 0.04 -0.17 -0.04 0.93 0.37 3h4wA1 LEU 327 HD23 -0.09 0.02 -0.05 -0.04 0.89 0.73 3h4wA1 PRO 328 HA 0.10 0.11 0.41 -0.51 4.44 4.54 3h4wA1 PRO 328 HB2 0.06 0.06 0.01 -0.04 2.28 2.37 3h4wA1 PRO 328 HB3 0.10 0.12 0.17 -0.04 2.02 2.37 3h4wA1 PRO 328 HG2 0.05 -0.06 0.08 -0.04 2.03 2.06 3h4wA1 PRO 328 HG3 0.08 0.06 0.07 -0.04 2.03 2.20 3h4wA1 PRO 328 HD2 0.03 0.21 0.00 -0.04 3.68 3.88 3h4wA1 PRO 328 HD3 0.07 0.30 -0.18 -0.04 3.65 3.80 3h4wA1 SER 329 H 0.03 0.07 -0.26 -0.55 8.46 7.75 3h4wA1 SER 329 HA 0.03 0.15 0.40 -0.75 4.49 4.32 3h4wA1 SER 329 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 3h4wA1 SER 329 HB3 -0.00 -0.07 0.01 -0.04 3.93 3.82 3h4wA1 VAL 330 H 0.02 0.15 -0.22 -0.55 8.24 7.63 3h4wA1 VAL 330 HA 0.02 0.07 0.55 -0.75 4.13 4.02 3h4wA1 VAL 330 HB 0.02 0.17 0.12 -0.04 2.12 2.39 3h4wA1 VAL 330 HG13 0.02 -0.01 -0.19 -0.04 0.97 0.75 3h4wA1 VAL 330 HG23 -0.12 -0.04 0.02 -0.04 0.95 0.76 3h4wA1 LEU 331 H 0.11 0.44 -0.08 -0.55 8.37 8.29 3h4wA1 LEU 331 HA 0.16 -0.06 0.29 -0.75 4.35 3.98 3h4wA1 LEU 331 HB2 0.10 0.23 0.00 -0.04 1.64 1.94 3h4wA1 LEU 331 HB3 0.10 -0.10 -0.17 -0.04 1.64 1.43 3h4wA1 LEU 331 HG 0.18 0.15 -0.16 -0.04 1.64 1.77 3h4wA1 LEU 331 HD13 0.21 -0.02 -0.17 -0.04 0.93 0.90 3h4wA1 LEU 331 HD23 0.23 -0.07 -0.22 -0.04 0.89 0.79 3h4wA1 LYS 332 H 0.06 0.28 -0.51 -0.55 8.42 7.69 3h4wA1 LYS 332 HA 0.05 0.35 0.51 -0.75 4.32 4.48 3h4wA1 LYS 332 HB2 0.04 0.02 0.05 -0.04 1.87 1.93 3h4wA1 LYS 332 HB3 0.04 -0.08 0.12 -0.04 1.79 1.82 3h4wA1 LYS 332 HG2 0.05 -0.05 0.10 -0.04 1.46 1.52 3h4wA1 LYS 332 HG3 0.05 0.30 0.10 -0.04 1.46 1.87 3h4wA1 LYS 332 HD2 0.04 -0.10 -0.03 -0.04 1.69 1.56 3h4wA1 LYS 332 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 3h4wA1 LYS 332 HE2 0.05 -0.12 -0.06 -0.04 2.99 2.82 3h4wA1 LYS 332 HE3 0.06 -0.00 -0.09 -0.04 2.99 2.91 3h4wA1 THR 333 H 0.06 0.39 -0.46 -0.55 8.28 7.73 3h4wA1 THR 333 HA 0.02 -0.04 0.33 -0.75 4.39 3.95 3h4wA1 THR 333 HB 0.05 0.03 0.11 -0.04 4.32 4.47 3h4wA1 THR 333 HG23 0.01 -0.03 -0.17 -0.04 1.22 0.99 3h4wA1 VAL 334 H 0.00 0.16 0.23 -0.55 8.24 8.09 3h4wA1 VAL 334 HA -0.04 0.36 0.91 -0.75 4.13 4.60 3h4wA1 VAL 334 HB -0.01 -0.08 0.16 -0.04 2.12 2.15 3h4wA1 VAL 334 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.72 3h4wA1 VAL 334 HG23 -0.00 0.05 -0.11 -0.04 0.95 0.84 3h4wA1 VAL 335 H -0.06 0.66 0.29 -0.55 8.24 8.58 3h4wA1 VAL 335 HA -0.03 0.16 0.93 -0.75 4.13 4.44 3h4wA1 VAL 335 HB -0.03 0.04 0.11 -0.04 2.12 2.21 3h4wA1 VAL 335 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.66 3h4wA1 VAL 335 HG23 -0.03 0.04 -0.16 -0.04 0.95 0.76 3h4wA1 PRO 336 HA -0.04 0.14 0.61 -0.51 4.44 4.64 3h4wA1 PRO 336 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.22 3h4wA1 PRO 336 HB3 -0.02 0.06 0.05 -0.04 2.02 2.07 3h4wA1 PRO 336 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.04 3h4wA1 PRO 336 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 3h4wA1 PRO 336 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 3h4wA1 PRO 336 HD3 -0.02 0.11 0.22 -0.04 3.65 3.92 3h4wA1 ARG 337 H -0.05 0.60 0.17 -0.55 8.46 8.63 3h4wA1 ARG 337 HA -0.07 0.07 0.57 -0.75 4.34 4.16 3h4wA1 ARG 337 HB2 -0.09 0.00 -0.61 -0.04 1.90 1.17 3h4wA1 ARG 337 HB3 -0.02 -0.07 -0.16 -0.04 1.80 1.50 3h4wA1 ARG 337 HG2 0.05 -0.13 -0.30 -0.04 1.67 1.25 3h4wA1 ARG 337 HG3 -0.04 0.22 -0.23 -0.04 1.67 1.58 3h4wA1 ARG 337 HD2 -0.07 0.05 -0.22 -0.04 3.22 2.94 3h4wA1 ARG 337 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 3h4wA1 GLY 338 H -0.13 0.58 0.13 -0.55 8.43 8.46 3h4wA1 GLY 338 HA2 -0.39 0.11 0.35 -0.51 4.01 3.57 3h4wA1 GLY 338 HA3 -0.01 -0.06 0.40 -0.51 4.01 3.83 3h4wA1 ALA 339 H 0.06 0.07 0.08 -0.55 8.40 8.06 3h4wA1 ALA 339 HA -0.01 0.21 0.37 -0.75 4.34 4.16 3h4wA1 ALA 339 HB3 0.00 0.01 -0.02 -0.04 1.41 1.35