============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 4 0.840 -13.487 72.152 22.067 -99.200 -91.000 TYR 6 0.840 -14.845 60.334 21.368 -99.200 -91.000 TYR 9 0.840 -14.359 67.065 19.710 -99.200 -91.000 TRP 15 1.040 -26.283 69.883 27.910 -99.200 -91.000 TRP6 15 1.020 -27.385 71.284 26.360 -99.200 -91.000 HIS 19 0.900 -29.983 69.222 28.095 -99.200 -91.000 HIS 22 0.900 -36.291 68.298 17.492 -99.200 -91.000 PHE 47 1.000 -30.762 72.825 22.437 -99.200 -91.000 TYR 49 0.840 -23.538 78.899 17.601 -99.200 -91.000 PHE 55 1.000 -21.951 74.286 19.092 -99.200 -91.000 HIS 63 0.900 -24.653 90.965 16.323 -99.200 -91.000 PHE 69 1.000 -29.960 69.882 17.675 -99.200 -91.000 PHE 71 1.000 -38.277 66.726 13.001 -99.200 -91.000 PHE 84 1.000 -18.688 78.560 16.308 -99.200 -91.000 HIS 85 0.900 -17.117 83.344 9.421 -99.200 -91.000 TYR 87 0.840 -13.934 86.530 9.553 -99.200 -91.000 TYR 90 0.840 -15.005 81.782 16.990 -99.200 -91.000 TRP 93 1.040 -7.813 74.157 18.401 -99.200 -91.000 TRP6 93 1.020 -9.022 74.563 20.389 -99.200 -91.000 PHE 97 1.000 -17.298 71.347 20.474 -99.200 -91.000 PHE 102 1.000 -23.417 70.208 13.739 -99.200 -91.000 HIS 103 0.900 -18.691 61.031 14.093 -99.200 -91.000 PHE 123 1.000 -18.933 81.265 -10.443 -99.200 -91.000 HIS 134 0.900 -11.581 71.869 0.259 -99.200 -91.000 PHE 140 1.000 -2.194 74.308 -0.619 -99.200 -91.000 PHE 154 1.000 -14.367 62.805 16.844 -99.200 -91.000 PHE 158 1.000 -0.581 61.062 7.215 -99.200 -91.000 TYR 165 0.840 -16.402 70.599 -1.079 -99.200 -91.000 TRP 177 1.040 -30.432 75.395 -11.020 -99.200 -91.000 TRP6 177 1.020 -30.845 76.848 -9.200 -99.200 -91.000 TYR 191 0.840 -15.217 78.865 -0.199 -99.200 -91.000 PHE 199 1.000 -14.777 91.227 1.848 -99.200 -91.000 HIS 229 0.900 -10.306 62.891 11.067 -99.200 -91.000 PHE 235 1.000 -25.764 68.412 -0.004 -99.200 -91.000 PHE 237 1.000 -26.072 73.635 -3.203 -99.200 -91.000 TYR 248 0.840 -4.305 97.021 -10.633 -99.200 -91.000 HIS 256 0.900 -20.847 91.645 5.550 -99.200 -91.000 PHE 273 1.000 -30.295 73.917 -5.340 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pwyE1 GLU 2 HA 0.08 -0.11 0.18 -0.75 4.29 3.69 1pwyE1 GLU 2 HB2 -0.05 -0.02 0.09 -0.04 2.09 2.07 1pwyE1 GLU 2 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1pwyE1 GLU 2 HG2 -0.02 0.02 -0.19 -0.04 2.34 2.11 1pwyE1 GLU 2 HG3 0.04 -0.14 -0.09 -0.04 2.34 2.10 1pwyE1 ASN 3 H -0.06 0.20 0.07 -0.55 8.53 8.19 1pwyE1 ASN 3 HA -0.30 0.03 0.31 -0.75 4.76 4.04 1pwyE1 ASN 3 HB2 -0.23 0.17 0.15 -0.04 2.88 2.93 1pwyE1 ASN 3 HB3 -1.02 -0.07 -0.02 -0.04 2.79 1.64 1pwyE1 ASN 3 HD21 -0.13 -0.05 0.05 -0.04 7.03 6.86 1pwyE1 ASN 3 HD22 -0.12 0.07 0.03 -0.04 7.74 7.68 1pwyE1 GLY 4 H -0.79 0.05 0.10 -0.55 8.43 7.24 1pwyE1 GLY 4 HA2 -1.09 -0.07 0.39 -0.51 4.01 2.73 1pwyE1 GLY 4 HA3 -3.17 0.09 0.39 -0.51 4.01 0.82 1pwyE1 TYR 5 H -0.17 0.70 -0.16 -0.55 8.29 8.10 1pwyE1 TYR 5 HA -0.22 0.09 0.83 -0.75 4.56 4.51 1pwyE1 TYR 5 HB2 -0.33 0.18 0.01 -0.04 3.06 2.88 1pwyE1 TYR 5 HB3 -0.52 -0.13 0.08 -0.04 2.98 2.38 1pwyE1 TYR 5 HD2 -0.02 0.09 0.03 -0.04 7.15 7.21 1pwyE1 TYR 5 HE2 -0.31 0.04 0.03 -0.04 6.85 6.57 1pwyE1 THR 6 H 0.04 0.09 0.19 -0.55 8.28 8.05 1pwyE1 THR 6 HA 0.13 0.26 0.75 -0.75 4.39 4.77 1pwyE1 THR 6 HB 0.09 -0.01 0.11 -0.04 4.32 4.46 1pwyE1 THR 6 HG23 -0.02 0.05 -0.13 -0.04 1.22 1.08 1pwyE1 TYR 7 H 0.33 0.20 0.12 -0.55 8.29 8.40 1pwyE1 TYR 7 HA 0.61 0.17 0.37 -0.75 4.56 4.95 1pwyE1 TYR 7 HB2 0.14 0.05 0.12 -0.04 3.06 3.33 1pwyE1 TYR 7 HB3 0.09 -0.04 0.11 -0.04 2.98 3.11 1pwyE1 TYR 7 HD2 -0.12 -0.02 -0.15 -0.04 7.15 6.81 1pwyE1 TYR 7 HE2 -0.50 0.09 -0.08 -0.04 6.85 6.32 1pwyE1 GLU 8 H 0.23 0.10 -0.18 -0.55 8.60 8.20 1pwyE1 GLU 8 HA 0.14 0.09 0.43 -0.75 4.29 4.19 1pwyE1 GLU 8 HB2 0.10 0.02 -0.04 -0.04 2.09 2.12 1pwyE1 GLU 8 HB3 0.10 0.05 0.07 -0.04 1.99 2.17 1pwyE1 GLU 8 HG2 0.11 0.07 0.02 -0.04 2.34 2.49 1pwyE1 GLU 8 HG3 0.22 0.01 -0.00 -0.04 2.34 2.52 1pwyE1 ASP 9 H 0.08 0.36 -0.51 -0.55 8.40 7.78 1pwyE1 ASP 9 HA 0.05 0.08 0.50 -0.75 4.63 4.50 1pwyE1 ASP 9 HB2 -0.10 0.24 0.22 -0.04 2.71 3.03 1pwyE1 ASP 9 HB3 0.05 0.07 -0.02 -0.04 2.70 2.76 1pwyE1 TYR 10 H 0.01 0.31 -0.08 -0.55 8.29 7.97 1pwyE1 TYR 10 HA -0.09 0.03 0.34 -0.75 4.56 4.08 1pwyE1 TYR 10 HB2 -0.17 0.08 0.12 -0.04 3.06 3.05 1pwyE1 TYR 10 HB3 -0.07 0.07 -0.10 -0.04 2.98 2.83 1pwyE1 TYR 10 HD2 -0.21 -0.07 -0.09 -0.04 7.15 6.74 1pwyE1 TYR 10 HE2 0.03 0.00 -0.17 -0.04 6.85 6.68 1pwyE1 LYS 11 H -0.12 0.64 0.03 -0.55 8.42 8.42 1pwyE1 LYS 11 HA -0.05 0.08 0.36 -0.75 4.32 3.96 1pwyE1 LYS 11 HB2 -0.08 0.05 0.08 -0.04 1.87 1.88 1pwyE1 LYS 11 HB3 0.06 -0.06 0.20 -0.04 1.79 1.95 1pwyE1 LYS 11 HG2 0.07 0.02 -0.04 -0.04 1.46 1.47 1pwyE1 LYS 11 HG3 0.14 0.04 0.02 -0.04 1.46 1.62 1pwyE1 LYS 11 HD2 0.10 0.00 -0.00 -0.04 1.69 1.75 1pwyE1 LYS 11 HD3 0.11 0.02 -0.01 -0.04 1.68 1.75 1pwyE1 LYS 11 HE2 0.27 -0.07 -0.05 -0.04 2.99 3.10 1pwyE1 LYS 11 HE3 0.15 -0.03 -0.01 -0.04 2.99 3.06 1pwyE1 ASN 12 H 0.06 0.53 -0.12 -0.55 8.53 8.45 1pwyE1 ASN 12 HA 0.10 -0.05 0.25 -0.75 4.76 4.32 1pwyE1 ASN 12 HB2 0.07 0.16 0.19 -0.04 2.88 3.26 1pwyE1 ASN 12 HB3 0.08 -0.04 -0.08 -0.04 2.79 2.71 1pwyE1 ASN 12 HD21 0.07 -0.05 -0.00 -0.04 7.03 7.00 1pwyE1 ASN 12 HD22 0.07 0.01 -0.01 -0.04 7.74 7.77 1pwyE1 THR 13 H 0.09 0.59 -0.21 -0.55 8.28 8.21 1pwyE1 THR 13 HA 0.09 -0.01 0.52 -0.75 4.39 4.24 1pwyE1 THR 13 HB 0.11 0.13 0.14 -0.04 4.32 4.66 1pwyE1 THR 13 HG23 0.19 -0.01 -0.17 -0.04 1.22 1.20 1pwyE1 ALA 14 H 0.07 0.79 -0.01 -0.55 8.40 8.70 1pwyE1 ALA 14 HA 0.13 -0.02 0.33 -0.75 4.34 4.02 1pwyE1 ALA 14 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 1pwyE1 GLU 15 H 0.10 0.68 0.03 -0.55 8.60 8.86 1pwyE1 GLU 15 HA 0.07 0.04 0.36 -0.75 4.29 4.00 1pwyE1 GLU 15 HB2 0.12 0.07 0.02 -0.04 2.09 2.26 1pwyE1 GLU 15 HB3 0.09 -0.06 -0.04 -0.04 1.99 1.94 1pwyE1 GLU 15 HG2 0.05 0.00 0.03 -0.04 2.34 2.38 1pwyE1 GLU 15 HG3 0.06 0.10 0.02 -0.04 2.34 2.47 1pwyE1 TRP 16 H 0.30 0.54 -0.25 -0.55 7.97 8.02 1pwyE1 TRP 16 HA 0.09 -0.03 0.38 -0.75 4.62 4.31 1pwyE1 TRP 16 HB2 -0.00 -0.01 0.13 -0.04 3.23 3.31 1pwyE1 TRP 16 HB3 -0.03 0.10 0.15 -0.04 3.23 3.41 1pwyE1 TRP 16 HD1 -0.03 -0.06 0.02 -0.04 7.22 7.10 1pwyE1 TRP 16 HE1 -0.21 -0.05 0.03 -0.04 10.20 9.93 1pwyE1 TRP 16 HE3 -0.23 0.12 -0.51 -0.04 7.59 6.92 1pwyE1 TRP 16 HZ2 -0.15 -0.04 0.02 -0.04 7.44 7.23 1pwyE1 TRP 16 HZ3 -0.69 -0.04 -0.09 -0.04 7.13 6.28 1pwyE1 TRP 16 HH2 0.32 -0.08 -0.08 -0.04 7.19 7.31 1pwyE1 LEU 17 H 0.37 0.56 -0.18 -0.55 8.37 8.58 1pwyE1 LEU 17 HA 0.10 -0.04 0.42 -0.75 4.35 4.07 1pwyE1 LEU 17 HB2 0.17 0.26 0.26 -0.04 1.64 2.28 1pwyE1 LEU 17 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.53 1pwyE1 LEU 17 HG 0.31 0.02 0.04 -0.04 1.64 1.97 1pwyE1 LEU 17 HD13 0.31 -0.04 -0.12 -0.04 0.93 1.04 1pwyE1 LEU 17 HD23 -0.11 -0.03 -0.03 -0.04 0.89 0.67 1pwyE1 LEU 18 H 0.05 0.51 -0.11 -0.55 8.37 8.27 1pwyE1 LEU 18 HA -0.08 0.13 0.43 -0.75 4.35 4.08 1pwyE1 LEU 18 HB2 0.02 0.05 0.27 -0.04 1.64 1.95 1pwyE1 LEU 18 HB3 -0.01 -0.07 0.07 -0.04 1.64 1.59 1pwyE1 LEU 18 HG 0.01 -0.04 0.07 -0.04 1.64 1.64 1pwyE1 LEU 18 HD13 0.02 0.06 0.10 -0.04 0.93 1.07 1pwyE1 LEU 18 HD23 0.04 0.03 -0.10 -0.04 0.89 0.81 1pwyE1 SER 19 H -0.02 0.75 0.06 -0.55 8.46 8.71 1pwyE1 SER 19 HA -0.12 -0.02 0.29 -0.75 4.49 3.90 1pwyE1 SER 19 HB2 -0.12 -0.12 0.19 -0.04 3.95 3.86 1pwyE1 SER 19 HB3 -0.03 -0.04 0.14 -0.04 3.93 3.95 1pwyE1 HIS 20 H -0.16 0.39 -1.18 -0.55 8.41 6.92 1pwyE1 HIS 20 HA -0.27 0.01 0.76 -0.75 4.63 4.37 1pwyE1 HIS 20 HB2 -0.93 0.20 0.06 -0.04 3.26 2.55 1pwyE1 HIS 20 HB3 -0.27 -0.17 0.13 -0.04 3.20 2.84 1pwyE1 HIS 20 HD2 -0.34 -0.10 0.06 -0.04 6.97 6.55 1pwyE1 HIS 20 HE1 -0.56 -0.12 0.00 -0.04 7.75 7.03 1pwyE1 THR 21 H -0.12 0.71 0.30 -0.55 8.28 8.62 1pwyE1 THR 21 HA 0.08 0.00 0.89 -0.75 4.39 4.60 1pwyE1 THR 21 HB -0.24 -0.01 -0.02 -0.04 4.32 4.01 1pwyE1 THR 21 HG23 -0.51 0.20 0.07 -0.04 1.22 0.93 1pwyE1 LYS 22 H 0.05 0.09 0.16 -0.55 8.42 8.17 1pwyE1 LYS 22 HA -0.05 0.10 0.55 -0.75 4.32 4.16 1pwyE1 LYS 22 HB2 -0.11 -0.02 0.06 -0.04 1.87 1.76 1pwyE1 LYS 22 HB3 -0.07 -0.02 0.11 -0.04 1.79 1.78 1pwyE1 LYS 22 HG2 -0.09 -0.03 0.06 -0.04 1.46 1.36 1pwyE1 LYS 22 HG3 -0.04 -0.04 0.19 -0.04 1.46 1.53 1pwyE1 LYS 22 HD2 -0.92 0.08 0.03 -0.04 1.69 0.84 1pwyE1 LYS 22 HD3 -0.99 0.06 -0.14 -0.04 1.68 0.58 1pwyE1 LYS 22 HE2 -0.14 -0.00 -0.07 -0.04 2.99 2.74 1pwyE1 LYS 22 HE3 -0.11 -0.04 -0.00 -0.04 2.99 2.80 1pwyE1 HIS 23 H 0.17 -0.06 -0.19 -0.55 8.41 7.79 1pwyE1 HIS 23 HA 0.04 0.01 0.30 -0.75 4.63 4.22 1pwyE1 HIS 23 HB2 -0.02 0.01 -0.07 -0.04 3.26 3.14 1pwyE1 HIS 23 HB3 -0.12 0.02 -0.04 -0.04 3.20 3.01 1pwyE1 HIS 23 HD2 -1.17 0.12 -0.02 -0.04 6.97 5.85 1pwyE1 HIS 23 HE1 -0.00 -0.00 0.06 -0.04 7.75 7.77 1pwyE1 ARG 24 H 0.14 0.16 0.05 -0.55 8.46 8.25 1pwyE1 ARG 24 HA 0.08 0.23 0.72 -0.75 4.34 4.61 1pwyE1 ARG 24 HB2 0.06 -0.07 0.08 -0.04 1.90 1.93 1pwyE1 ARG 24 HB3 0.07 -0.05 0.13 -0.04 1.80 1.91 1pwyE1 ARG 24 HG2 0.03 -0.09 0.05 -0.04 1.67 1.63 1pwyE1 ARG 24 HG3 0.04 0.21 0.14 -0.04 1.67 2.03 1pwyE1 ARG 24 HD2 0.02 -0.09 -0.02 -0.04 3.22 3.08 1pwyE1 ARG 24 HD3 0.01 -0.07 0.03 -0.04 3.22 3.15 1pwyE1 PRO 25 HA 0.07 -0.01 0.53 -0.51 4.44 4.52 1pwyE1 PRO 25 HB2 -0.08 -0.00 -0.35 -0.04 2.28 1.80 1pwyE1 PRO 25 HB3 0.03 0.23 -0.31 -0.04 2.02 1.93 1pwyE1 PRO 25 HG2 0.04 -0.01 -0.25 -0.04 2.03 1.77 1pwyE1 PRO 25 HG3 0.17 -0.02 -0.12 -0.04 2.03 2.01 1pwyE1 PRO 25 HD2 0.13 0.27 0.07 -0.04 3.68 4.11 1pwyE1 PRO 25 HD3 0.26 0.16 -0.07 -0.04 3.65 3.96 1pwyE1 GLN 26 H 0.03 0.58 0.37 -0.55 8.47 8.91 1pwyE1 GLN 26 HA 0.03 0.29 0.75 -0.75 4.36 4.68 1pwyE1 GLN 26 HB2 0.06 0.05 0.03 -0.04 2.15 2.25 1pwyE1 GLN 26 HB3 0.06 -0.05 0.18 -0.04 2.02 2.16 1pwyE1 GLN 26 HG2 0.04 -0.16 0.16 -0.04 2.40 2.40 1pwyE1 GLN 26 HG3 0.04 0.01 0.10 -0.04 2.39 2.50 1pwyE1 GLN 26 HE21 0.05 0.35 0.00 -0.04 6.97 7.33 1pwyE1 GLN 26 HE22 0.05 -0.12 -0.02 -0.04 7.69 7.55 1pwyE1 VAL 27 H -0.01 0.48 0.35 -0.55 8.24 8.51 1pwyE1 VAL 27 HA -0.01 0.23 1.09 -0.75 4.13 4.69 1pwyE1 VAL 27 HB -0.01 -0.08 -0.01 -0.04 2.12 1.98 1pwyE1 VAL 27 HG13 0.00 -0.01 -0.25 -0.04 0.97 0.68 1pwyE1 VAL 27 HG23 0.06 0.02 -0.15 -0.04 0.95 0.83 1pwyE1 ALA 28 H -0.08 0.82 0.30 -0.55 8.40 8.89 1pwyE1 ALA 28 HA -0.43 0.24 0.90 -0.75 4.34 4.29 1pwyE1 ALA 28 HB3 -0.36 0.00 0.03 -0.04 1.41 1.04 1pwyE1 ILE 29 H -0.23 0.58 0.31 -0.55 8.25 8.36 1pwyE1 ILE 29 HA -0.10 0.38 1.16 -0.75 4.18 4.85 1pwyE1 ILE 29 HB -0.09 -0.11 0.07 -0.04 1.89 1.72 1pwyE1 ILE 29 HG12 -0.09 0.06 -0.20 -0.04 1.49 1.22 1pwyE1 ILE 29 HG13 -0.10 -0.03 -0.38 -0.04 1.21 0.66 1pwyE1 ILE 29 HG23 -0.06 -0.01 -0.27 -0.04 0.93 0.55 1pwyE1 ILE 29 HD13 -0.03 0.00 -0.16 -0.04 0.88 0.65 1pwyE1 ILE 30 H -0.06 0.60 0.33 -0.55 8.25 8.57 1pwyE1 ILE 30 HA -0.00 0.19 1.08 -0.75 4.18 4.69 1pwyE1 ILE 30 HB -0.05 -0.05 0.19 -0.04 1.89 1.94 1pwyE1 ILE 30 HG12 0.11 0.06 -0.15 -0.04 1.49 1.47 1pwyE1 ILE 30 HG13 0.08 0.02 -0.31 -0.04 1.21 0.95 1pwyE1 ILE 30 HG23 -0.08 -0.01 -0.06 -0.04 0.93 0.74 1pwyE1 ILE 30 HD13 -0.02 -0.00 -0.10 -0.04 0.88 0.71 1pwyE1 CYS 31 H -0.01 0.64 0.28 -0.55 8.50 8.87 1pwyE1 CYS 31 HA 0.00 0.02 0.67 -0.75 4.58 4.52 1pwyE1 CYS 31 HB2 0.01 -0.10 0.13 -0.04 2.97 2.97 1pwyE1 CYS 31 HB3 0.02 -0.06 -0.48 -0.04 2.97 2.41 1pwyE1 GLY 32 H 0.03 0.06 -0.08 -0.55 8.43 7.90 1pwyE1 GLY 32 HA2 0.06 0.16 0.27 -0.51 4.01 3.99 1pwyE1 GLY 32 HA3 0.07 -0.09 0.09 -0.51 4.01 3.58 1pwyE1 SER 33 H 0.13 0.05 0.15 -0.55 8.46 8.24 1pwyE1 SER 33 HA 0.12 0.09 0.47 -0.75 4.49 4.40 1pwyE1 SER 33 HB2 0.15 0.06 0.12 -0.04 3.95 4.23 1pwyE1 SER 33 HB3 0.16 -0.06 0.22 -0.04 3.93 4.21 1pwyE1 GLY 34 H 0.09 0.16 0.25 -0.55 8.43 8.38 1pwyE1 GLY 34 HA2 0.07 0.06 0.37 -0.51 4.01 4.00 1pwyE1 GLY 34 HA3 0.08 0.21 0.67 -0.51 4.01 4.46 1pwyE1 LEU 35 H 0.06 0.37 -0.19 -0.55 8.37 8.06 1pwyE1 LEU 35 HA 0.04 0.26 0.81 -0.75 4.35 4.71 1pwyE1 LEU 35 HB2 0.04 -0.05 -0.16 -0.04 1.64 1.43 1pwyE1 LEU 35 HB3 0.04 0.05 0.05 -0.04 1.64 1.74 1pwyE1 LEU 35 HG 0.07 0.05 -0.63 -0.04 1.64 1.08 1pwyE1 LEU 35 HD13 0.06 -0.05 -0.15 -0.04 0.93 0.75 1pwyE1 LEU 35 HD23 0.06 0.08 -0.15 -0.04 0.89 0.84 1pwyE1 GLY 36 H 0.04 0.05 0.02 -0.55 8.43 8.00 1pwyE1 GLY 36 HA2 0.02 0.11 0.45 -0.51 4.01 4.08 1pwyE1 GLY 36 HA3 0.03 0.09 0.30 -0.51 4.01 3.92 1pwyE1 GLY 37 H 0.03 0.08 -0.55 -0.55 8.43 7.44 1pwyE1 GLY 37 HA2 0.02 0.08 0.23 -0.51 4.01 3.83 1pwyE1 GLY 37 HA3 0.02 0.11 0.12 -0.51 4.01 3.75 1pwyE1 LEU 38 H 0.01 0.34 -0.49 -0.55 8.37 7.69 1pwyE1 LEU 38 HA 0.01 0.03 0.30 -0.75 4.35 3.95 1pwyE1 LEU 38 HB2 0.00 0.10 0.01 -0.04 1.64 1.71 1pwyE1 LEU 38 HB3 -0.01 0.01 -0.12 -0.04 1.64 1.49 1pwyE1 LEU 38 HG 0.01 -0.09 0.03 -0.04 1.64 1.55 1pwyE1 LEU 38 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.85 1pwyE1 LEU 38 HD23 0.01 0.04 -0.03 -0.04 0.89 0.87 1pwyE1 THR 39 H -0.00 0.67 -0.42 -0.55 8.28 7.98 1pwyE1 THR 39 HA -0.02 0.01 0.25 -0.75 4.39 3.87 1pwyE1 THR 39 HB -0.02 -0.02 -0.01 -0.04 4.32 4.23 1pwyE1 THR 39 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 1pwyE1 ASP 40 H 0.01 0.76 -0.31 -0.55 8.40 8.31 1pwyE1 ASP 40 HA 0.01 0.07 0.43 -0.75 4.63 4.39 1pwyE1 ASP 40 HB2 0.01 0.13 0.08 -0.04 2.71 2.89 1pwyE1 ASP 40 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 1pwyE1 LYS 41 H 0.01 0.44 -0.24 -0.55 8.42 8.08 1pwyE1 LYS 41 HA 0.03 0.10 0.57 -0.75 4.32 4.26 1pwyE1 LYS 41 HB2 0.02 0.12 0.10 -0.04 1.87 2.07 1pwyE1 LYS 41 HB3 0.03 -0.06 0.17 -0.04 1.79 1.89 1pwyE1 LYS 41 HG2 0.02 0.01 -0.05 -0.04 1.46 1.40 1pwyE1 LYS 41 HG3 0.02 -0.04 -0.06 -0.04 1.46 1.34 1pwyE1 LYS 41 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 1pwyE1 LYS 41 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 1pwyE1 LYS 41 HE2 0.03 -0.09 -0.25 -0.04 2.99 2.64 1pwyE1 LYS 41 HE3 0.03 0.03 -0.07 -0.04 2.99 2.93 1pwyE1 LEU 42 H 0.02 0.25 -0.56 -0.55 8.37 7.54 1pwyE1 LEU 42 HA 0.06 0.37 0.85 -0.75 4.35 4.88 1pwyE1 LEU 42 HB2 0.00 0.15 -0.01 -0.04 1.64 1.74 1pwyE1 LEU 42 HB3 0.00 -0.14 -0.02 -0.04 1.64 1.44 1pwyE1 LEU 42 HG -0.02 0.09 -0.15 -0.04 1.64 1.52 1pwyE1 LEU 42 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.60 1pwyE1 LEU 42 HD23 -0.02 -0.03 -0.27 -0.04 0.89 0.53 1pwyE1 THR 43 H 0.18 0.29 0.32 -0.55 8.28 8.53 1pwyE1 THR 43 HA 0.10 0.17 0.91 -0.75 4.39 4.82 1pwyE1 THR 43 HB 0.13 -0.02 0.05 -0.04 4.32 4.43 1pwyE1 THR 43 HG23 0.07 0.03 -0.09 -0.04 1.22 1.19 1pwyE1 GLN 44 H 0.13 0.15 0.15 -0.55 8.47 8.36 1pwyE1 GLN 44 HA 0.16 0.02 0.31 -0.75 4.36 4.10 1pwyE1 GLN 44 HB2 0.64 0.23 0.06 -0.04 2.15 3.03 1pwyE1 GLN 44 HB3 0.34 0.01 0.17 -0.04 2.02 2.50 1pwyE1 GLN 44 HG2 0.30 -0.05 -0.30 -0.04 2.40 2.31 1pwyE1 GLN 44 HG3 0.25 0.02 -0.05 -0.04 2.39 2.57 1pwyE1 GLN 44 HE21 0.06 -0.01 0.02 -0.04 6.97 6.99 1pwyE1 GLN 44 HE22 0.08 0.03 0.01 -0.04 7.69 7.77 1pwyE1 ALA 45 H 0.07 -0.04 -0.47 -0.55 8.40 7.41 1pwyE1 ALA 45 HA -0.08 0.20 0.26 -0.75 4.34 3.96 1pwyE1 ALA 45 HB3 -0.00 -0.02 -0.15 -0.04 1.41 1.20 1pwyE1 GLN 46 H -0.09 0.55 0.20 -0.55 8.47 8.58 1pwyE1 GLN 46 HA -0.05 0.06 0.82 -0.75 4.36 4.44 1pwyE1 GLN 46 HB2 0.03 0.13 0.06 -0.04 2.15 2.34 1pwyE1 GLN 46 HB3 0.01 -0.07 0.31 -0.04 2.02 2.23 1pwyE1 GLN 46 HG2 -0.23 0.05 0.07 -0.04 2.40 2.24 1pwyE1 GLN 46 HG3 -0.03 -0.02 0.15 -0.04 2.39 2.45 1pwyE1 GLN 46 HE21 0.12 0.20 0.60 -0.04 6.97 7.85 1pwyE1 GLN 46 HE22 -0.07 -0.02 0.18 -0.04 7.69 7.74 1pwyE1 ILE 47 H -0.11 0.14 0.10 -0.55 8.25 7.84 1pwyE1 ILE 47 HA 0.05 0.14 0.94 -0.75 4.18 4.56 1pwyE1 ILE 47 HB -0.07 0.00 0.05 -0.04 1.89 1.82 1pwyE1 ILE 47 HG12 -0.02 -0.01 -0.15 -0.04 1.49 1.26 1pwyE1 ILE 47 HG13 -0.03 -0.01 -0.18 -0.04 1.21 0.94 1pwyE1 ILE 47 HG23 -0.03 -0.02 -0.25 -0.04 0.93 0.58 1pwyE1 ILE 47 HD13 -0.03 0.00 -0.09 -0.04 0.88 0.72 1pwyE1 PHE 48 H 0.19 0.64 0.30 -0.55 8.34 8.91 1pwyE1 PHE 48 HA 0.08 0.15 0.92 -0.75 4.62 5.02 1pwyE1 PHE 48 HB2 0.15 0.07 0.16 -0.04 3.15 3.49 1pwyE1 PHE 48 HB3 0.12 0.03 -0.08 -0.04 3.06 3.08 1pwyE1 PHE 48 HD2 0.38 -0.02 -0.09 -0.04 7.28 7.51 1pwyE1 PHE 48 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 1pwyE1 PHE 48 HZ -0.09 0.39 -0.15 -0.04 7.32 7.43 1pwyE1 ASP 49 H 0.09 0.17 0.13 -0.55 8.40 8.25 1pwyE1 ASP 49 HA -0.13 0.13 0.80 -0.75 4.63 4.68 1pwyE1 ASP 49 HB2 0.04 -0.07 0.18 -0.04 2.71 2.81 1pwyE1 ASP 49 HB3 -0.01 0.02 0.16 -0.04 2.70 2.83 1pwyE1 TYR 50 H -0.37 0.35 0.24 -0.55 8.29 7.96 1pwyE1 TYR 50 HA -0.31 0.04 0.28 -0.75 4.56 3.81 1pwyE1 TYR 50 HB2 0.15 -0.17 0.14 -0.04 3.06 3.13 1pwyE1 TYR 50 HB3 0.33 0.31 -0.09 -0.04 2.98 3.48 1pwyE1 TYR 50 HD2 -0.13 -0.05 -0.06 -0.04 7.15 6.87 1pwyE1 TYR 50 HE2 -0.08 0.04 -0.16 -0.04 6.85 6.61 1pwyE1 SER 51 H 0.13 -0.00 -0.26 -0.55 8.46 7.79 1pwyE1 SER 51 HA 0.09 0.06 0.27 -0.75 4.49 4.16 1pwyE1 SER 51 HB2 0.05 -0.01 0.00 -0.04 3.95 3.95 1pwyE1 SER 51 HB3 0.06 0.01 0.03 -0.04 3.93 3.99 1pwyE1 GLU 52 H 0.06 0.14 -0.17 -0.55 8.60 8.08 1pwyE1 GLU 52 HA -0.00 0.08 0.48 -0.75 4.29 4.10 1pwyE1 GLU 52 HB2 0.19 0.02 0.13 -0.04 2.09 2.39 1pwyE1 GLU 52 HB3 0.10 -0.09 0.10 -0.04 1.99 2.05 1pwyE1 GLU 52 HG2 0.12 -0.05 0.18 -0.04 2.34 2.55 1pwyE1 GLU 52 HG3 0.28 0.12 -0.05 -0.04 2.34 2.64 1pwyE1 ILE 53 H -0.08 0.57 -0.35 -0.55 8.25 7.84 1pwyE1 ILE 53 HA -1.15 0.13 0.59 -0.75 4.18 3.00 1pwyE1 ILE 53 HB -0.05 0.05 0.13 -0.04 1.89 1.98 1pwyE1 ILE 53 HG12 -0.13 0.02 -0.13 -0.04 1.49 1.21 1pwyE1 ILE 53 HG13 -0.07 0.17 -0.13 -0.04 1.21 1.14 1pwyE1 ILE 53 HG23 -0.08 -0.05 -0.09 -0.04 0.93 0.67 1pwyE1 ILE 53 HD13 -0.43 -0.03 -0.12 -0.04 0.88 0.26 1pwyE1 PRO 54 HA -0.24 0.07 0.32 -0.51 4.44 4.08 1pwyE1 PRO 54 HB2 -0.22 -0.05 0.07 -0.04 2.28 2.04 1pwyE1 PRO 54 HB3 -0.15 -0.02 -0.01 -0.04 2.02 1.80 1pwyE1 PRO 54 HG2 -0.89 0.04 0.06 -0.04 2.03 1.19 1pwyE1 PRO 54 HG3 -0.55 0.02 0.09 -0.04 2.03 1.55 1pwyE1 PRO 54 HD2 -1.97 0.08 0.20 -0.04 3.68 1.95 1pwyE1 PRO 54 HD3 -1.85 0.35 0.29 -0.04 3.65 2.40 1pwyE1 ASN 55 H 0.10 0.00 -0.04 -0.55 8.53 8.04 1pwyE1 ASN 55 HA -0.05 0.32 1.15 -0.75 4.76 5.43 1pwyE1 ASN 55 HB2 0.05 -0.01 -0.03 -0.04 2.88 2.85 1pwyE1 ASN 55 HB3 -0.09 -0.04 0.07 -0.04 2.79 2.70 1pwyE1 ASN 55 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.90 1pwyE1 ASN 55 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1pwyE1 PHE 56 H 0.28 0.05 -0.07 -0.55 8.34 8.05 1pwyE1 PHE 56 HA 0.05 -0.02 0.27 -0.75 4.62 4.16 1pwyE1 PHE 56 HB2 0.07 0.04 0.09 -0.04 3.15 3.30 1pwyE1 PHE 56 HB3 0.12 0.05 -0.11 -0.04 3.06 3.08 1pwyE1 PHE 56 HD2 0.08 0.07 -0.07 -0.04 7.28 7.32 1pwyE1 PHE 56 HE2 -0.22 -0.01 -0.06 -0.04 7.38 7.05 1pwyE1 PHE 56 HZ 0.02 -0.04 -0.05 -0.04 7.32 7.20 1pwyE1 PRO 57 HA -0.15 0.00 0.41 -0.51 4.44 4.18 1pwyE1 PRO 57 HB2 -1.68 -0.04 0.03 -0.04 2.28 0.55 1pwyE1 PRO 57 HB3 -0.55 -0.04 0.06 -0.04 2.02 1.45 1pwyE1 PRO 57 HG2 -0.85 0.23 0.08 -0.04 2.03 1.45 1pwyE1 PRO 57 HG3 -0.42 0.02 0.10 -0.04 2.03 1.70 1pwyE1 PRO 57 HD2 -0.53 0.02 0.18 -0.04 3.68 3.31 1pwyE1 PRO 57 HD3 -0.67 0.12 0.16 -0.04 3.65 3.23 1pwyE1 ARG 58 H 0.04 0.05 0.14 -0.55 8.46 8.14 1pwyE1 ARG 58 HA 0.30 0.02 0.51 -0.75 4.34 4.41 1pwyE1 ARG 58 HB2 0.08 0.08 0.10 -0.04 1.90 2.11 1pwyE1 ARG 58 HB3 0.10 0.04 -0.02 -0.04 1.80 1.88 1pwyE1 ARG 58 HG2 0.14 -0.15 0.15 -0.04 1.67 1.77 1pwyE1 ARG 58 HG3 0.12 -0.01 0.06 -0.04 1.67 1.80 1pwyE1 ARG 58 HD2 0.06 -0.00 0.03 -0.04 3.22 3.26 1pwyE1 ARG 58 HD3 0.06 -0.03 0.02 -0.04 3.22 3.23 1pwyE1 SER 59 H 0.25 0.06 0.13 -0.55 8.46 8.35 1pwyE1 SER 59 HA 0.47 0.27 0.89 -0.75 4.49 5.37 1pwyE1 SER 59 HB2 0.17 -0.04 0.02 -0.04 3.95 4.05 1pwyE1 SER 59 HB3 0.36 -0.00 -0.03 -0.04 3.93 4.23 1pwyE1 THR 60 H 0.16 0.06 0.03 -0.55 8.28 7.98 1pwyE1 THR 60 HA -0.02 0.25 0.76 -0.75 4.39 4.63 1pwyE1 THR 60 HB -0.05 -0.04 0.22 -0.04 4.32 4.42 1pwyE1 THR 60 HG23 -0.24 0.06 0.02 -0.04 1.22 1.01 1pwyE1 VAL 61 H -0.02 0.14 0.13 -0.55 8.24 7.94 1pwyE1 VAL 61 HA -0.07 0.09 0.28 -0.75 4.13 3.67 1pwyE1 VAL 61 HB 0.01 -0.01 0.14 -0.04 2.12 2.22 1pwyE1 VAL 61 HG13 0.13 0.01 -0.13 -0.04 0.97 0.93 1pwyE1 VAL 61 HG23 0.03 0.01 0.06 -0.04 0.95 1.00 1pwyE1 PRO 62 HA -0.26 0.07 0.21 -0.51 4.44 3.95 1pwyE1 PRO 62 HB2 0.07 0.17 -0.04 -0.04 2.28 2.44 1pwyE1 PRO 62 HB3 0.05 -0.03 0.04 -0.04 2.02 2.04 1pwyE1 PRO 62 HG2 0.11 0.01 -0.13 -0.04 2.03 1.97 1pwyE1 PRO 62 HG3 0.12 0.04 -0.01 -0.04 2.03 2.14 1pwyE1 PRO 62 HD2 0.00 -0.12 -0.16 -0.04 3.68 3.35 1pwyE1 PRO 62 HD3 0.01 0.11 0.07 -0.04 3.65 3.80 1pwyE1 GLY 63 H -0.10 0.50 -0.87 -0.55 8.43 7.41 1pwyE1 GLY 63 HA2 0.08 -0.03 0.19 -0.51 4.01 3.74 1pwyE1 GLY 63 HA3 0.01 0.13 0.17 -0.51 4.01 3.81 1pwyE1 HIS 64 H -0.45 0.40 -0.53 -0.55 8.41 7.29 1pwyE1 HIS 64 HA 0.02 0.02 0.43 -0.75 4.63 4.35 1pwyE1 HIS 64 HB2 0.02 -0.04 0.17 -0.04 3.26 3.38 1pwyE1 HIS 64 HB3 0.03 -0.03 0.07 -0.04 3.20 3.23 1pwyE1 HIS 64 HD2 0.03 -0.08 0.03 -0.04 6.97 6.91 1pwyE1 HIS 64 HE1 0.05 -0.10 -0.13 -0.04 7.75 7.53 1pwyE1 ALA 65 H 0.05 0.52 -1.22 -0.55 8.40 7.21 1pwyE1 ALA 65 HA 0.05 -0.08 0.31 -0.75 4.34 3.87 1pwyE1 ALA 65 HB3 0.14 0.02 0.15 -0.04 1.41 1.67 1pwyE1 GLY 66 H -0.06 0.12 0.10 -0.55 8.43 8.04 1pwyE1 GLY 66 HA2 -0.12 0.38 0.70 -0.51 4.01 4.46 1pwyE1 GLY 66 HA3 -0.07 -0.05 0.52 -0.51 4.01 3.89 1pwyE1 ARG 67 H -0.33 0.44 0.26 -0.55 8.46 8.27 1pwyE1 ARG 67 HA -0.69 0.03 0.94 -0.75 4.34 3.86 1pwyE1 ARG 67 HB2 -0.13 0.11 -0.07 -0.04 1.90 1.76 1pwyE1 ARG 67 HB3 -0.17 -0.06 -0.22 -0.04 1.80 1.30 1pwyE1 ARG 67 HG2 -0.08 0.01 -0.46 -0.04 1.67 1.09 1pwyE1 ARG 67 HG3 -0.06 -0.01 -0.18 -0.04 1.67 1.38 1pwyE1 ARG 67 HD2 -0.07 -0.02 -0.09 -0.04 3.22 2.99 1pwyE1 ARG 67 HD3 -0.10 -0.01 0.04 -0.04 3.22 3.11 1pwyE1 LEU 68 H -0.08 0.94 0.39 -0.55 8.37 9.07 1pwyE1 LEU 68 HA 0.02 0.17 1.00 -0.75 4.35 4.80 1pwyE1 LEU 68 HB2 0.05 -0.06 0.03 -0.04 1.64 1.62 1pwyE1 LEU 68 HB3 0.10 0.01 0.15 -0.04 1.64 1.87 1pwyE1 LEU 68 HG -0.18 0.05 -0.12 -0.04 1.64 1.35 1pwyE1 LEU 68 HD13 0.37 -0.01 -0.04 -0.04 0.93 1.21 1pwyE1 LEU 68 HD23 0.07 0.00 -0.08 -0.04 0.89 0.84 1pwyE1 VAL 69 H -0.09 0.49 0.18 -0.55 8.24 8.27 1pwyE1 VAL 69 HA 0.10 0.33 1.19 -0.75 4.13 4.98 1pwyE1 VAL 69 HB -0.06 -0.09 0.06 -0.04 2.12 1.99 1pwyE1 VAL 69 HG13 -0.03 0.01 -0.35 -0.04 0.97 0.56 1pwyE1 VAL 69 HG23 -0.03 -0.02 -0.22 -0.04 0.95 0.64 1pwyE1 PHE 70 H 0.33 0.71 0.33 -0.55 8.34 9.15 1pwyE1 PHE 70 HA -0.21 0.05 0.72 -0.75 4.62 4.43 1pwyE1 PHE 70 HB2 -0.31 -0.01 0.28 -0.04 3.15 3.07 1pwyE1 PHE 70 HB3 -0.45 0.08 0.05 -0.04 3.06 2.70 1pwyE1 PHE 70 HD2 0.07 0.07 -0.01 -0.04 7.28 7.37 1pwyE1 PHE 70 HE2 -0.10 0.01 -0.09 -0.04 7.38 7.17 1pwyE1 PHE 70 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.16 1pwyE1 GLY 71 H -0.23 0.08 -0.17 -0.55 8.43 7.57 1pwyE1 GLY 71 HA2 -0.27 0.31 0.62 -0.51 4.01 4.16 1pwyE1 GLY 71 HA3 -0.11 -0.15 0.19 -0.51 4.01 3.43 1pwyE1 PHE 72 H 0.06 0.12 0.09 -0.55 8.34 8.05 1pwyE1 PHE 72 HA 0.06 0.20 0.75 -0.75 4.62 4.87 1pwyE1 PHE 72 HB2 0.07 -0.08 0.12 -0.04 3.15 3.22 1pwyE1 PHE 72 HB3 0.05 -0.07 0.01 -0.04 3.06 3.01 1pwyE1 PHE 72 HD2 0.10 0.01 -0.14 -0.04 7.28 7.22 1pwyE1 PHE 72 HE2 0.05 -0.03 -0.02 -0.04 7.38 7.34 1pwyE1 PHE 72 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 1pwyE1 LEU 73 H 0.14 0.58 0.22 -0.55 8.37 8.77 1pwyE1 LEU 73 HA 0.08 0.28 1.12 -0.75 4.35 5.08 1pwyE1 LEU 73 HB2 0.03 -0.11 -0.08 -0.04 1.64 1.44 1pwyE1 LEU 73 HB3 0.05 0.06 0.04 -0.04 1.64 1.74 1pwyE1 LEU 73 HG 0.04 0.04 0.02 -0.04 1.64 1.70 1pwyE1 LEU 73 HD13 0.03 0.05 -0.06 -0.04 0.93 0.92 1pwyE1 LEU 73 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.73 1pwyE1 ASN 74 H 0.07 0.21 0.11 -0.55 8.53 8.38 1pwyE1 ASN 74 HA 0.05 -0.01 0.32 -0.75 4.76 4.36 1pwyE1 ASN 74 HB2 0.05 -0.11 -0.02 -0.04 2.88 2.76 1pwyE1 ASN 74 HB3 0.06 0.13 -0.16 -0.04 2.79 2.78 1pwyE1 ASN 74 HD21 0.03 -0.02 -0.02 -0.04 7.03 6.98 1pwyE1 ASN 74 HD22 0.03 -0.06 -0.00 -0.04 7.74 7.67 1pwyE1 GLY 75 H 0.06 -0.02 -0.21 -0.55 8.43 7.71 1pwyE1 GLY 75 HA2 0.01 -0.07 0.26 -0.51 4.01 3.70 1pwyE1 GLY 75 HA3 0.03 0.11 0.50 -0.51 4.01 4.13 1pwyE1 ARG 76 H 0.13 0.07 -0.09 -0.55 8.46 8.03 1pwyE1 ARG 76 HA 0.11 0.07 0.48 -0.75 4.34 4.25 1pwyE1 ARG 76 HB2 0.07 0.19 -0.37 -0.04 1.90 1.75 1pwyE1 ARG 76 HB3 0.08 -0.15 -0.08 -0.04 1.80 1.60 1pwyE1 ARG 76 HG2 0.07 -0.01 -0.02 -0.04 1.67 1.66 1pwyE1 ARG 76 HG3 0.07 -0.15 0.06 -0.04 1.67 1.61 1pwyE1 ARG 76 HD2 0.06 -0.11 0.07 -0.04 3.22 3.20 1pwyE1 ARG 76 HD3 0.06 0.16 0.32 -0.04 3.22 3.72 1pwyE1 ALA 77 H 0.16 0.22 0.14 -0.55 8.40 8.37 1pwyE1 ALA 77 HA 0.27 0.14 0.80 -0.75 4.34 4.80 1pwyE1 ALA 77 HB3 0.19 0.01 0.19 -0.04 1.41 1.76 1pwyE1 CYS 78 H -0.04 0.13 0.03 -0.55 8.50 8.08 1pwyE1 CYS 78 HA -0.09 0.43 0.91 -0.75 4.58 5.08 1pwyE1 CYS 78 HB2 -0.06 -0.12 -0.08 -0.04 2.97 2.67 1pwyE1 CYS 78 HB3 -0.13 -0.08 -0.06 -0.04 2.97 2.66 1pwyE1 VAL 79 H -0.27 0.25 -0.11 -0.55 8.24 7.55 1pwyE1 VAL 79 HA -0.67 0.10 0.46 -0.75 4.13 3.26 1pwyE1 VAL 79 HB -0.84 0.13 0.04 -0.04 2.12 1.41 1pwyE1 VAL 79 HG13 -0.70 0.00 -0.04 -0.04 0.97 0.19 1pwyE1 VAL 79 HG23 -1.11 -0.01 -0.17 -0.04 0.95 -0.38 1pwyE1 MET 80 H -0.27 0.64 0.26 -0.55 8.47 8.55 1pwyE1 MET 80 HA -0.15 0.20 0.98 -0.75 4.52 4.79 1pwyE1 MET 80 HB2 -0.12 0.02 0.09 -0.04 2.15 2.11 1pwyE1 MET 80 HB3 -0.08 -0.07 -0.02 -0.04 2.03 1.82 1pwyE1 MET 80 HG2 -0.04 -0.04 -0.11 -0.04 2.63 2.40 1pwyE1 MET 80 HG3 -0.07 0.03 0.01 -0.04 2.56 2.49 1pwyE1 MET 80 HE3 -0.06 0.00 -0.15 -0.04 2.10 1.85 1pwyE1 MET 81 H -0.03 0.63 0.34 -0.55 8.47 8.86 1pwyE1 MET 81 HA 0.10 0.19 0.94 -0.75 4.52 5.00 1pwyE1 MET 81 HB2 0.28 0.06 -0.06 -0.04 2.15 2.38 1pwyE1 MET 81 HB3 0.08 -0.06 0.19 -0.04 2.03 2.21 1pwyE1 MET 81 HG2 0.00 -0.11 -0.40 -0.04 2.63 2.08 1pwyE1 MET 81 HG3 0.21 0.12 -0.13 -0.04 2.56 2.71 1pwyE1 MET 81 HE3 -0.58 0.01 -0.05 -0.04 2.10 1.45 1pwyE1 GLN 82 H 0.01 0.77 0.25 -0.55 8.47 8.96 1pwyE1 GLN 82 HA 0.01 0.01 0.96 -0.75 4.36 4.59 1pwyE1 GLN 82 HB2 -0.02 -0.00 0.05 -0.04 2.15 2.14 1pwyE1 GLN 82 HB3 -0.04 -0.02 0.20 -0.04 2.02 2.11 1pwyE1 GLN 82 HG2 0.01 0.06 -0.24 -0.04 2.40 2.20 1pwyE1 GLN 82 HG3 0.01 -0.15 0.09 -0.04 2.39 2.29 1pwyE1 GLN 82 HE21 0.01 0.04 -0.09 -0.04 6.97 6.90 1pwyE1 GLN 82 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 1pwyE1 GLY 83 H 0.03 0.22 0.08 -0.55 8.43 8.21 1pwyE1 GLY 83 HA2 0.07 -0.10 0.38 -0.51 4.01 3.85 1pwyE1 GLY 83 HA3 0.08 0.34 0.76 -0.51 4.01 4.67 1pwyE1 ARG 84 H -0.02 0.05 0.08 -0.55 8.46 8.02 1pwyE1 ARG 84 HA -0.45 0.18 0.52 -0.75 4.34 3.84 1pwyE1 ARG 84 HB2 -0.29 0.02 0.08 -0.04 1.90 1.67 1pwyE1 ARG 84 HB3 -0.17 0.02 0.02 -0.04 1.80 1.63 1pwyE1 ARG 84 HG2 -0.07 0.04 -0.02 -0.04 1.67 1.58 1pwyE1 ARG 84 HG3 -0.21 -0.04 -0.16 -0.04 1.67 1.22 1pwyE1 ARG 84 HD2 -0.28 -0.10 -0.07 -0.04 3.22 2.72 1pwyE1 ARG 84 HD3 -0.52 0.15 -0.10 -0.04 3.22 2.71 1pwyE1 PHE 85 H -0.42 0.18 0.16 -0.55 8.34 7.70 1pwyE1 PHE 85 HA -0.14 0.11 0.61 -0.75 4.62 4.44 1pwyE1 PHE 85 HB2 -0.49 -0.05 0.17 -0.04 3.15 2.74 1pwyE1 PHE 85 HB3 -1.18 -0.02 0.01 -0.04 3.06 1.83 1pwyE1 PHE 85 HD2 -0.44 0.12 0.04 -0.04 7.28 6.96 1pwyE1 PHE 85 HE2 -0.36 -0.02 -0.13 -0.04 7.38 6.83 1pwyE1 PHE 85 HZ -0.43 0.09 -0.03 -0.04 7.32 6.90 1pwyE1 HIS 86 H 0.28 0.21 0.16 -0.55 8.41 8.52 1pwyE1 HIS 86 HA -0.12 0.22 1.03 -0.75 4.63 5.00 1pwyE1 HIS 86 HB2 -1.11 -0.05 -0.05 -0.04 3.26 2.02 1pwyE1 HIS 86 HB3 -0.75 -0.02 0.05 -0.04 3.20 2.44 1pwyE1 HIS 86 HD2 0.20 0.20 -0.00 -0.04 6.97 7.31 1pwyE1 HIS 86 HE1 0.05 0.03 -0.11 -0.04 7.75 7.68 1pwyE1 MET 87 H -0.04 0.23 0.15 -0.55 8.47 8.26 1pwyE1 MET 87 HA -0.03 0.30 0.27 -0.75 4.52 4.31 1pwyE1 MET 87 HB2 -0.02 0.03 0.13 -0.04 2.15 2.25 1pwyE1 MET 87 HB3 0.04 -0.10 0.17 -0.04 2.03 2.09 1pwyE1 MET 87 HG2 -0.00 0.00 -0.08 -0.04 2.63 2.51 1pwyE1 MET 87 HG3 -0.03 0.07 0.02 -0.04 2.56 2.58 1pwyE1 MET 87 HE3 0.00 0.02 -0.02 -0.04 2.10 2.06 1pwyE1 TYR 88 H -0.03 0.13 -0.07 -0.55 8.29 7.78 1pwyE1 TYR 88 HA 0.00 0.07 0.36 -0.75 4.56 4.23 1pwyE1 TYR 88 HB2 0.00 0.04 0.13 -0.04 3.06 3.19 1pwyE1 TYR 88 HB3 0.02 -0.11 -0.02 -0.04 2.98 2.83 1pwyE1 TYR 88 HD2 0.01 0.02 -0.26 -0.04 7.15 6.89 1pwyE1 TYR 88 HE2 -0.10 0.02 -0.05 -0.04 6.85 6.68 1pwyE1 GLU 89 H -0.20 0.41 -0.82 -0.55 8.60 7.44 1pwyE1 GLU 89 HA -0.02 0.13 0.82 -0.75 4.29 4.46 1pwyE1 GLU 89 HB2 -0.03 0.19 0.11 -0.04 2.09 2.32 1pwyE1 GLU 89 HB3 -0.33 -0.01 0.18 -0.04 1.99 1.79 1pwyE1 GLU 89 HG2 0.04 -0.01 0.05 -0.04 2.34 2.37 1pwyE1 GLU 89 HG3 -0.36 -0.07 -0.11 -0.04 2.34 1.75 1pwyE1 GLY 90 H -0.09 0.55 0.06 -0.55 8.43 8.40 1pwyE1 GLY 90 HA2 -0.11 -0.03 0.27 -0.51 4.01 3.63 1pwyE1 GLY 90 HA3 -0.19 0.12 0.49 -0.51 4.01 3.92 1pwyE1 TYR 91 H -0.17 0.05 -0.34 -0.55 8.29 7.28 1pwyE1 TYR 91 HA -0.32 0.17 0.39 -0.75 4.56 4.04 1pwyE1 TYR 91 HB2 -0.22 -0.12 -0.13 -0.04 3.06 2.55 1pwyE1 TYR 91 HB3 -0.38 0.02 -0.14 -0.04 2.98 2.44 1pwyE1 TYR 91 HD2 -0.26 0.08 -0.02 -0.04 7.15 6.91 1pwyE1 TYR 91 HE2 -0.10 0.05 0.01 -0.04 6.85 6.77 1pwyE1 PRO 92 HA -0.23 0.07 0.58 -0.51 4.44 4.36 1pwyE1 PRO 92 HB2 -1.34 -0.08 -0.07 -0.04 2.28 0.75 1pwyE1 PRO 92 HB3 -0.25 0.08 0.09 -0.04 2.02 1.89 1pwyE1 PRO 92 HG2 -1.72 -0.01 0.03 -0.04 2.03 0.29 1pwyE1 PRO 92 HG3 -0.64 0.09 0.04 -0.04 2.03 1.49 1pwyE1 PRO 92 HD2 -0.40 0.09 0.25 -0.04 3.68 3.57 1pwyE1 PRO 92 HD3 -0.27 0.29 0.17 -0.04 3.65 3.79 1pwyE1 LEU 93 H -0.14 0.19 0.06 -0.55 8.37 7.93 1pwyE1 LEU 93 HA -0.15 -0.03 0.26 -0.75 4.35 3.68 1pwyE1 LEU 93 HB2 -0.01 0.09 -0.12 -0.04 1.64 1.57 1pwyE1 LEU 93 HB3 -0.04 0.02 -0.10 -0.04 1.64 1.49 1pwyE1 LEU 93 HG -0.05 0.01 -0.03 -0.04 1.64 1.53 1pwyE1 LEU 93 HD13 -0.03 -0.01 -0.34 -0.04 0.93 0.51 1pwyE1 LEU 93 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 1pwyE1 TRP 94 H -0.31 0.06 -0.49 -0.55 7.97 6.68 1pwyE1 TRP 94 HA -0.01 0.24 0.46 -0.75 4.62 4.55 1pwyE1 TRP 94 HB2 0.08 0.33 -0.08 -0.04 3.23 3.51 1pwyE1 TRP 94 HB3 0.00 0.01 -0.01 -0.04 3.23 3.19 1pwyE1 TRP 94 HD1 -0.03 -0.03 -0.09 -0.04 7.22 7.04 1pwyE1 TRP 94 HE1 -0.05 -0.03 -0.08 -0.04 10.20 9.99 1pwyE1 TRP 94 HE3 0.19 0.08 -0.22 -0.04 7.59 7.60 1pwyE1 TRP 94 HZ2 -0.12 -0.03 -0.05 -0.04 7.44 7.20 1pwyE1 TRP 94 HZ3 -0.93 0.03 -0.12 -0.04 7.13 6.08 1pwyE1 TRP 94 HH2 -0.31 0.02 -0.05 -0.04 7.19 6.80 1pwyE1 LYS 95 H -0.47 0.34 -0.59 -0.55 8.42 7.15 1pwyE1 LYS 95 HA -0.09 0.21 0.72 -0.75 4.32 4.40 1pwyE1 LYS 95 HB2 -0.97 0.03 0.01 -0.04 1.87 0.90 1pwyE1 LYS 95 HB3 -0.52 -0.07 -0.15 -0.04 1.79 1.01 1pwyE1 LYS 95 HG2 -0.39 0.02 0.03 -0.04 1.46 1.07 1pwyE1 LYS 95 HG3 -0.43 0.06 -0.03 -0.04 1.46 1.02 1pwyE1 LYS 95 HD2 -0.77 -0.03 -0.00 -0.04 1.69 0.86 1pwyE1 LYS 95 HD3 -0.25 -0.05 -0.01 -0.04 1.68 1.33 1pwyE1 LYS 95 HE2 -0.19 -0.02 -0.02 -0.04 2.99 2.72 1pwyE1 LYS 95 HE3 -0.20 0.01 0.00 -0.04 2.99 2.77 1pwyE1 VAL 96 H -0.31 0.23 -0.08 -0.55 8.24 7.53 1pwyE1 VAL 96 HA -0.29 0.01 0.36 -0.75 4.13 3.46 1pwyE1 VAL 96 HB -0.14 0.04 0.08 -0.04 2.12 2.05 1pwyE1 VAL 96 HG13 -0.12 0.02 -0.17 -0.04 0.97 0.67 1pwyE1 VAL 96 HG23 -0.12 -0.02 -0.37 -0.04 0.95 0.40 1pwyE1 THR 97 H -0.11 0.48 -0.22 -0.55 8.28 7.88 1pwyE1 THR 97 HA -0.14 0.06 0.36 -0.75 4.39 3.92 1pwyE1 THR 97 HB -0.13 -0.02 -0.01 -0.04 4.32 4.12 1pwyE1 THR 97 HG23 -0.10 -0.02 -0.29 -0.04 1.22 0.77 1pwyE1 PHE 98 H -0.06 0.29 -0.78 -0.55 8.34 7.23 1pwyE1 PHE 98 HA -0.15 0.10 0.25 -0.75 4.62 4.06 1pwyE1 PHE 98 HB2 -0.38 0.08 0.11 -0.04 3.15 2.92 1pwyE1 PHE 98 HB3 -0.55 0.11 0.09 -0.04 3.06 2.67 1pwyE1 PHE 98 HD2 -0.98 0.04 -0.07 -0.04 7.28 6.23 1pwyE1 PHE 98 HE2 -0.74 -0.09 -0.22 -0.04 7.38 6.30 1pwyE1 PHE 98 HZ -0.30 -0.00 -0.16 -0.04 7.32 6.81 1pwyE1 PRO 99 HA -0.92 0.02 0.30 -0.51 4.44 3.33 1pwyE1 PRO 99 HB2 -0.81 0.01 -0.09 -0.04 2.28 1.35 1pwyE1 PRO 99 HB3 -0.48 0.05 0.04 -0.04 2.02 1.58 1pwyE1 PRO 99 HG2 -0.32 -0.08 -0.04 -0.04 2.03 1.55 1pwyE1 PRO 99 HG3 -0.19 0.03 0.04 -0.04 2.03 1.88 1pwyE1 PRO 99 HD2 -0.14 0.16 -0.19 -0.04 3.68 3.47 1pwyE1 PRO 99 HD3 -0.36 0.14 0.07 -0.04 3.65 3.46 1pwyE1 VAL 100 H -0.44 0.24 -0.40 -0.55 8.24 7.09 1pwyE1 VAL 100 HA -0.43 -0.00 0.22 -0.75 4.13 3.16 1pwyE1 VAL 100 HB -0.22 0.13 -0.03 -0.04 2.12 1.95 1pwyE1 VAL 100 HG13 -0.08 0.03 -0.14 -0.04 0.97 0.74 1pwyE1 VAL 100 HG23 -0.17 -0.03 -0.01 -0.04 0.95 0.70 1pwyE1 ARG 101 H -0.40 0.48 -0.22 -0.55 8.46 7.76 1pwyE1 ARG 101 HA -0.32 0.10 0.44 -0.75 4.34 3.80 1pwyE1 ARG 101 HB2 -0.49 0.08 0.08 -0.04 1.90 1.53 1pwyE1 ARG 101 HB3 -0.79 -0.04 -0.05 -0.04 1.80 0.88 1pwyE1 ARG 101 HG2 -2.39 -0.07 -0.03 -0.04 1.67 -0.87 1pwyE1 ARG 101 HG3 -1.40 0.02 0.04 -0.04 1.67 0.29 1pwyE1 ARG 101 HD2 -0.67 0.05 -0.08 -0.04 3.22 2.48 1pwyE1 ARG 101 HD3 -0.50 0.01 -0.08 -0.04 3.22 2.61 1pwyE1 VAL 102 H -0.54 0.37 -0.21 -0.55 8.24 7.31 1pwyE1 VAL 102 HA -0.14 0.02 0.38 -0.75 4.13 3.64 1pwyE1 VAL 102 HB -0.49 0.07 0.11 -0.04 2.12 1.76 1pwyE1 VAL 102 HG13 0.12 -0.01 -0.23 -0.04 0.97 0.81 1pwyE1 VAL 102 HG23 -1.10 0.01 -0.11 -0.04 0.95 -0.29 1pwyE1 PHE 103 H -0.22 0.69 -0.06 -0.55 8.34 8.20 1pwyE1 PHE 103 HA 0.03 0.01 0.25 -0.75 4.62 4.15 1pwyE1 PHE 103 HB2 -0.02 0.16 0.06 -0.04 3.15 3.30 1pwyE1 PHE 103 HB3 -0.01 -0.04 -0.10 -0.04 3.06 2.87 1pwyE1 PHE 103 HD2 -0.02 -0.02 -0.11 -0.04 7.28 7.09 1pwyE1 PHE 103 HE2 0.02 -0.05 -0.18 -0.04 7.38 7.14 1pwyE1 PHE 103 HZ 0.02 -0.06 -0.18 -0.04 7.32 7.06 1pwyE1 HIS 104 H 0.21 0.41 -0.25 -0.55 8.41 8.24 1pwyE1 HIS 104 HA 0.08 0.25 0.37 -0.75 4.63 4.57 1pwyE1 HIS 104 HB2 0.05 -0.01 0.11 -0.04 3.26 3.37 1pwyE1 HIS 104 HB3 0.05 0.10 0.16 -0.04 3.20 3.46 1pwyE1 HIS 104 HD2 0.05 0.02 0.06 -0.04 6.97 7.05 1pwyE1 HIS 104 HE1 -0.01 -0.00 0.05 -0.04 7.75 7.74 1pwyE1 LEU 105 H 0.08 0.36 -0.34 -0.55 8.37 7.92 1pwyE1 LEU 105 HA -0.25 0.01 0.35 -0.75 4.35 3.72 1pwyE1 LEU 105 HB2 0.02 0.21 0.12 -0.04 1.64 1.95 1pwyE1 LEU 105 HB3 -0.02 -0.11 0.03 -0.04 1.64 1.51 1pwyE1 LEU 105 HG 0.20 0.19 0.03 -0.04 1.64 2.03 1pwyE1 LEU 105 HD13 -0.09 -0.04 -0.25 -0.04 0.93 0.51 1pwyE1 LEU 105 HD23 -0.11 -0.02 -0.02 -0.04 0.89 0.70 1pwyE1 LEU 106 H 0.08 0.35 -0.41 -0.55 8.37 7.84 1pwyE1 LEU 106 HA 0.07 0.00 0.55 -0.75 4.35 4.22 1pwyE1 LEU 106 HB2 0.18 -0.01 0.18 -0.04 1.64 1.95 1pwyE1 LEU 106 HB3 0.13 -0.05 -0.05 -0.04 1.64 1.63 1pwyE1 LEU 106 HG 0.18 0.03 0.03 -0.04 1.64 1.84 1pwyE1 LEU 106 HD13 0.15 0.03 -0.03 -0.04 0.93 1.03 1pwyE1 LEU 106 HD23 0.43 -0.04 -0.10 -0.04 0.89 1.13 1pwyE1 GLY 107 H -0.00 0.46 -0.29 -0.55 8.43 8.05 1pwyE1 GLY 107 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.73 1pwyE1 GLY 107 HA3 0.02 0.13 0.84 -0.51 4.01 4.49 1pwyE1 VAL 108 H 0.06 0.25 -0.12 -0.55 8.24 7.87 1pwyE1 VAL 108 HA 0.02 -0.06 0.13 -0.75 4.13 3.48 1pwyE1 VAL 108 HB 0.11 -0.06 -0.37 -0.04 2.12 1.75 1pwyE1 VAL 108 HG13 0.02 -0.05 -0.31 -0.04 0.97 0.59 1pwyE1 VAL 108 HG23 -0.13 -0.03 -0.45 -0.04 0.95 0.29 1pwyE1 ASP 109 H 0.04 0.55 0.44 -0.55 8.40 8.89 1pwyE1 ASP 109 HA 0.08 0.18 0.95 -0.75 4.63 5.08 1pwyE1 ASP 109 HB2 0.05 -0.09 0.14 -0.04 2.71 2.78 1pwyE1 ASP 109 HB3 0.05 0.11 0.10 -0.04 2.70 2.92 1pwyE1 THR 110 H 0.04 0.40 0.33 -0.55 8.28 8.50 1pwyE1 THR 110 HA 0.06 0.31 1.00 -0.75 4.39 5.00 1pwyE1 THR 110 HB 0.08 -0.05 0.09 -0.04 4.32 4.39 1pwyE1 THR 110 HG23 0.22 -0.01 -0.14 -0.04 1.22 1.25 1pwyE1 LEU 111 H -0.00 0.73 0.24 -0.55 8.37 8.79 1pwyE1 LEU 111 HA -0.05 0.36 1.00 -0.75 4.35 4.90 1pwyE1 LEU 111 HB2 0.03 0.02 -0.09 -0.04 1.64 1.57 1pwyE1 LEU 111 HB3 -0.04 0.06 0.07 -0.04 1.64 1.69 1pwyE1 LEU 111 HG -0.09 -0.08 -0.46 -0.04 1.64 0.98 1pwyE1 LEU 111 HD13 0.07 0.03 -0.18 -0.04 0.93 0.82 1pwyE1 LEU 111 HD23 -0.05 -0.04 -0.16 -0.04 0.89 0.60 1pwyE1 VAL 112 H -0.18 0.47 0.25 -0.55 8.24 8.22 1pwyE1 VAL 112 HA -0.75 0.56 1.10 -0.75 4.13 4.29 1pwyE1 VAL 112 HB -1.43 0.04 0.02 -0.04 2.12 0.71 1pwyE1 VAL 112 HG13 -0.16 0.01 -0.09 -0.04 0.97 0.69 1pwyE1 VAL 112 HG23 -0.18 -0.05 -0.17 -0.04 0.95 0.50 1pwyE1 VAL 113 H -0.26 0.44 0.27 -0.55 8.24 8.14 1pwyE1 VAL 113 HA -0.09 0.10 1.09 -0.75 4.13 4.47 1pwyE1 VAL 113 HB -0.09 -0.02 -0.00 -0.04 2.12 1.96 1pwyE1 VAL 113 HG13 -0.09 0.02 -0.23 -0.04 0.97 0.62 1pwyE1 VAL 113 HG23 -0.07 0.01 -0.07 -0.04 0.95 0.79 1pwyE1 THR 114 H -0.04 0.74 0.33 -0.55 8.28 8.77 1pwyE1 THR 114 HA 0.05 0.22 0.89 -0.75 4.39 4.79 1pwyE1 THR 114 HB 0.06 -0.13 0.09 -0.04 4.32 4.29 1pwyE1 THR 114 HG23 0.08 0.02 -0.11 -0.04 1.22 1.16 1pwyE1 ASN 115 H 0.08 0.23 0.10 -0.55 8.53 8.39 1pwyE1 ASN 115 HA 0.08 -0.15 0.36 -0.75 4.76 4.29 1pwyE1 ASN 115 HB2 0.14 -0.03 0.05 -0.04 2.88 3.01 1pwyE1 ASN 115 HB3 0.01 0.25 0.02 -0.04 2.79 3.03 1pwyE1 ASN 115 HD21 -0.34 0.01 -0.24 -0.04 7.03 6.42 1pwyE1 ASN 115 HD22 -0.21 0.01 -0.35 -0.04 7.74 7.16 1pwyE1 ALA 116 H 0.14 0.02 0.23 -0.55 8.40 8.24 1pwyE1 ALA 116 HA 0.11 0.28 0.89 -0.75 4.34 4.87 1pwyE1 ALA 116 HB3 0.13 0.03 0.19 -0.04 1.41 1.72 1pwyE1 ALA 117 H 0.10 0.40 0.17 -0.55 8.40 8.53 1pwyE1 ALA 117 HA 0.02 0.15 0.75 -0.75 4.34 4.51 1pwyE1 ALA 117 HB3 0.06 0.02 -0.26 -0.04 1.41 1.19 1pwyE1 GLY 118 H -0.08 0.63 0.36 -0.55 8.43 8.80 1pwyE1 GLY 118 HA2 0.04 0.28 0.73 -0.51 4.01 4.55 1pwyE1 GLY 118 HA3 -0.04 -0.01 0.35 -0.51 4.01 3.80 1pwyE1 GLY 119 H 0.03 0.28 0.41 -0.55 8.43 8.59 1pwyE1 GLY 119 HA2 0.05 0.18 1.00 -0.51 4.01 4.74 1pwyE1 GLY 119 HA3 0.07 0.07 0.30 -0.51 4.01 3.94 1pwyE1 LEU 120 H -0.16 0.36 0.14 -0.55 8.37 8.15 1pwyE1 LEU 120 HA -0.10 0.08 0.64 -0.75 4.35 4.22 1pwyE1 LEU 120 HB2 -0.17 0.14 -0.21 -0.04 1.64 1.35 1pwyE1 LEU 120 HB3 -0.12 0.02 -0.06 -0.04 1.64 1.45 1pwyE1 LEU 120 HG -0.11 -0.16 -0.34 -0.04 1.64 0.99 1pwyE1 LEU 120 HD13 -0.11 -0.02 -0.47 -0.04 0.93 0.30 1pwyE1 LEU 120 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.64 1pwyE1 ASN 121 H -0.55 0.37 0.22 -0.55 8.53 8.03 1pwyE1 ASN 121 HA -0.26 0.15 0.56 -0.75 4.76 4.46 1pwyE1 ASN 121 HB2 -0.66 0.03 0.22 -0.04 2.88 2.44 1pwyE1 ASN 121 HB3 -1.96 -0.04 0.17 -0.04 2.79 0.93 1pwyE1 ASN 121 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 1pwyE1 ASN 121 HD22 -0.13 0.03 0.05 -0.04 7.74 7.65 1pwyE1 PRO 122 HA -0.02 0.12 0.44 -0.51 4.44 4.46 1pwyE1 PRO 122 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.29 1pwyE1 PRO 122 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1pwyE1 PRO 122 HG2 -0.04 0.02 0.12 -0.04 2.03 2.08 1pwyE1 PRO 122 HG3 -0.05 0.09 0.13 -0.04 2.03 2.15 1pwyE1 PRO 122 HD2 -0.09 0.03 0.25 -0.04 3.68 3.84 1pwyE1 PRO 122 HD3 -0.12 0.29 0.38 -0.04 3.65 4.16 1pwyE1 LYS 123 H 0.00 0.08 -0.13 -0.55 8.42 7.82 1pwyE1 LYS 123 HA 0.08 0.07 0.31 -0.75 4.32 4.03 1pwyE1 LYS 123 HB2 0.22 0.00 -0.08 -0.04 1.87 1.98 1pwyE1 LYS 123 HB3 0.10 0.02 0.09 -0.04 1.79 1.95 1pwyE1 LYS 123 HG2 0.02 -0.03 0.06 -0.04 1.46 1.47 1pwyE1 LYS 123 HG3 0.05 0.03 0.03 -0.04 1.46 1.53 1pwyE1 LYS 123 HD2 0.03 0.03 0.00 -0.04 1.69 1.71 1pwyE1 LYS 123 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 1pwyE1 LYS 123 HE2 -0.02 -0.04 0.08 -0.04 2.99 2.97 1pwyE1 LYS 123 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 1pwyE1 PHE 124 H 0.21 0.24 -0.78 -0.55 8.34 7.46 1pwyE1 PHE 124 HA -0.00 0.02 0.53 -0.75 4.62 4.41 1pwyE1 PHE 124 HB2 -0.00 0.25 0.03 -0.04 3.15 3.38 1pwyE1 PHE 124 HB3 0.00 -0.09 -0.10 -0.04 3.06 2.84 1pwyE1 PHE 124 HD2 -0.00 -0.09 -0.22 -0.04 7.28 6.93 1pwyE1 PHE 124 HE2 -0.01 -0.01 -0.15 -0.04 7.38 7.17 1pwyE1 PHE 124 HZ -0.01 0.00 -0.17 -0.04 7.32 7.10 1pwyE1 GLU 125 H 0.06 0.15 0.15 -0.55 8.60 8.41 1pwyE1 GLU 125 HA 0.07 0.19 0.81 -0.75 4.29 4.61 1pwyE1 GLU 125 HB2 0.03 -0.05 0.02 -0.04 2.09 2.05 1pwyE1 GLU 125 HB3 0.04 0.02 0.04 -0.04 1.99 2.06 1pwyE1 GLU 125 HG2 0.04 -0.01 -0.04 -0.04 2.34 2.30 1pwyE1 GLU 125 HG3 0.06 0.13 -0.34 -0.04 2.34 2.15 1pwyE1 VAL 126 H 0.05 0.13 0.04 -0.55 8.24 7.92 1pwyE1 VAL 126 HA 0.06 0.01 0.20 -0.75 4.13 3.65 1pwyE1 VAL 126 HB 0.05 -0.12 -0.03 -0.04 2.12 1.98 1pwyE1 VAL 126 HG13 0.03 0.01 0.10 -0.04 0.97 1.08 1pwyE1 VAL 126 HG23 0.04 0.01 -0.19 -0.04 0.95 0.77 1pwyE1 GLY 127 H 0.04 0.76 0.32 -0.55 8.43 9.00 1pwyE1 GLY 127 HA2 0.04 -0.14 0.36 -0.51 4.01 3.76 1pwyE1 GLY 127 HA3 0.03 0.13 0.82 -0.51 4.01 4.49 1pwyE1 ASP 128 H 0.00 0.77 0.04 -0.55 8.40 8.66 1pwyE1 ASP 128 HA -0.05 0.08 0.33 -0.75 4.63 4.23 1pwyE1 ASP 128 HB2 -0.12 -0.05 0.11 -0.04 2.71 2.62 1pwyE1 ASP 128 HB3 -0.27 -0.02 0.07 -0.04 2.70 2.44 1pwyE1 ILE 129 H -0.22 0.24 0.16 -0.55 8.25 7.88 1pwyE1 ILE 129 HA -0.05 0.13 0.94 -0.75 4.18 4.45 1pwyE1 ILE 129 HB -0.31 0.02 0.13 -0.04 1.89 1.68 1pwyE1 ILE 129 HG12 0.02 -0.06 -0.06 -0.04 1.49 1.34 1pwyE1 ILE 129 HG13 -0.01 0.12 -0.39 -0.04 1.21 0.89 1pwyE1 ILE 129 HG23 0.01 -0.02 -0.22 -0.04 0.93 0.67 1pwyE1 ILE 129 HD13 0.10 0.01 -0.08 -0.04 0.88 0.86 1pwyE1 MET 130 H -0.04 0.80 0.23 -0.55 8.47 8.91 1pwyE1 MET 130 HA -0.20 0.25 0.71 -0.75 4.52 4.52 1pwyE1 MET 130 HB2 -0.31 -0.05 -0.13 -0.04 2.15 1.61 1pwyE1 MET 130 HB3 0.03 -0.04 0.01 -0.04 2.03 1.99 1pwyE1 MET 130 HG2 0.02 0.31 -0.50 -0.04 2.63 2.42 1pwyE1 MET 130 HG3 -0.02 -0.03 -0.47 -0.04 2.56 2.00 1pwyE1 MET 130 HE3 0.12 -0.00 -0.46 -0.04 2.10 1.72 1pwyE1 LEU 131 H -0.03 0.93 0.27 -0.55 8.37 8.99 1pwyE1 LEU 131 HA -0.08 0.03 0.51 -0.75 4.35 4.06 1pwyE1 LEU 131 HB2 0.06 0.20 0.15 -0.04 1.64 2.00 1pwyE1 LEU 131 HB3 -0.02 -0.12 0.08 -0.04 1.64 1.54 1pwyE1 LEU 131 HG 0.25 -0.02 -0.04 -0.04 1.64 1.79 1pwyE1 LEU 131 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1pwyE1 LEU 131 HD23 -0.36 0.03 -0.03 -0.04 0.89 0.50 1pwyE1 ILE 132 H -0.27 0.62 0.35 -0.55 8.25 8.39 1pwyE1 ILE 132 HA -0.18 0.11 0.79 -0.75 4.18 4.16 1pwyE1 ILE 132 HB -0.39 0.03 0.12 -0.04 1.89 1.61 1pwyE1 ILE 132 HG12 -0.10 -0.09 -0.20 -0.04 1.49 1.06 1pwyE1 ILE 132 HG13 -0.13 0.05 -0.31 -0.04 1.21 0.78 1pwyE1 ILE 132 HG23 -0.94 -0.03 -0.09 -0.04 0.93 -0.17 1pwyE1 ILE 132 HD13 -0.22 -0.02 -0.26 -0.04 0.88 0.34 1pwyE1 ARG 133 H -0.14 0.54 0.35 -0.55 8.46 8.65 1pwyE1 ARG 133 HA -0.06 0.19 0.80 -0.75 4.34 4.52 1pwyE1 ARG 133 HB2 -0.03 -0.02 0.01 -0.04 1.90 1.83 1pwyE1 ARG 133 HB3 -0.04 -0.02 0.01 -0.04 1.80 1.71 1pwyE1 ARG 133 HG2 -0.01 0.02 -0.22 -0.04 1.67 1.41 1pwyE1 ARG 133 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 1pwyE1 ARG 133 HD2 0.01 -0.00 -0.06 -0.04 3.22 3.13 1pwyE1 ARG 133 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.12 1pwyE1 ASP 134 H -0.22 0.26 0.28 -0.55 8.40 8.17 1pwyE1 ASP 134 HA -0.04 0.16 0.58 -0.75 4.63 4.58 1pwyE1 ASP 134 HB2 -0.02 0.03 -0.32 -0.04 2.71 2.36 1pwyE1 ASP 134 HB3 -0.01 -0.07 -0.13 -0.04 2.70 2.46 1pwyE1 HIS 135 H -0.04 0.33 0.21 -0.55 8.41 8.35 1pwyE1 HIS 135 HA 0.05 0.22 0.88 -0.75 4.63 5.02 1pwyE1 HIS 135 HB2 0.12 0.01 0.05 -0.04 3.26 3.40 1pwyE1 HIS 135 HB3 0.05 0.03 -0.28 -0.04 3.20 2.97 1pwyE1 HIS 135 HD2 0.03 -0.08 -0.49 -0.04 6.97 6.39 1pwyE1 HIS 135 HE1 -0.02 0.04 -0.07 -0.04 7.75 7.66 1pwyE1 ILE 136 H 0.16 0.53 0.28 -0.55 8.25 8.67 1pwyE1 ILE 136 HA 0.10 0.19 0.85 -0.75 4.18 4.56 1pwyE1 ILE 136 HB 0.03 -0.09 0.22 -0.04 1.89 2.01 1pwyE1 ILE 136 HG12 0.09 0.10 -0.15 -0.04 1.49 1.48 1pwyE1 ILE 136 HG13 0.07 -0.10 -0.32 -0.04 1.21 0.83 1pwyE1 ILE 136 HG23 0.07 0.01 -0.06 -0.04 0.93 0.91 1pwyE1 ILE 136 HD13 0.05 0.03 -0.24 -0.04 0.88 0.67 1pwyE1 ASN 137 H -0.08 0.28 -0.02 -0.55 8.53 8.16 1pwyE1 ASN 137 HA -0.21 0.02 0.68 -0.75 4.76 4.50 1pwyE1 ASN 137 HB2 -0.30 0.06 0.04 -0.04 2.88 2.63 1pwyE1 ASN 137 HB3 -0.26 0.06 0.17 -0.04 2.79 2.72 1pwyE1 ASN 137 HD21 -0.10 0.08 -0.05 -0.04 7.03 6.92 1pwyE1 ASN 137 HD22 -0.11 0.08 -0.04 -0.04 7.74 7.63 1pwyE1 LEU 138 H -0.14 0.35 0.24 -0.55 8.37 8.27 1pwyE1 LEU 138 HA -0.26 0.07 0.32 -0.75 4.35 3.73 1pwyE1 LEU 138 HB2 -0.06 0.33 0.29 -0.04 1.64 2.17 1pwyE1 LEU 138 HB3 -0.03 -0.06 0.06 -0.04 1.64 1.57 1pwyE1 LEU 138 HG 0.06 -0.04 0.02 -0.04 1.64 1.63 1pwyE1 LEU 138 HD13 0.11 -0.00 -0.03 -0.04 0.93 0.96 1pwyE1 LEU 138 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.88 1pwyE1 PRO 139 HA 0.00 0.12 0.52 -0.51 4.44 4.58 1pwyE1 PRO 139 HB2 -0.01 0.09 0.07 -0.04 2.28 2.38 1pwyE1 PRO 139 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.02 1pwyE1 PRO 139 HG2 -0.05 0.12 -0.04 -0.04 2.03 2.02 1pwyE1 PRO 139 HG3 -0.02 -0.03 -0.07 -0.04 2.03 1.88 1pwyE1 PRO 139 HD2 -0.08 -0.00 0.02 -0.04 3.68 3.58 1pwyE1 PRO 139 HD3 -0.03 0.11 -0.08 -0.04 3.65 3.61 1pwyE1 GLY 140 H -0.16 0.17 -0.70 -0.55 8.43 7.19 1pwyE1 GLY 140 HA2 -0.01 0.08 -0.16 -0.51 4.01 3.41 1pwyE1 GLY 140 HA3 -0.08 0.04 0.10 -0.51 4.01 3.55 1pwyE1 PHE 141 H -0.13 0.34 -0.14 -0.55 8.34 7.86 1pwyE1 PHE 141 HA 0.02 0.06 0.36 -0.75 4.62 4.31 1pwyE1 PHE 141 HB2 0.02 0.13 0.15 -0.04 3.15 3.40 1pwyE1 PHE 141 HB3 0.02 -0.01 0.00 -0.04 3.06 3.03 1pwyE1 PHE 141 HD2 0.02 0.00 -0.00 -0.04 7.28 7.26 1pwyE1 PHE 141 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.34 1pwyE1 PHE 141 HZ 0.04 0.00 -0.01 -0.04 7.32 7.31 1pwyE1 SER 142 H 0.12 0.15 -0.45 -0.55 8.46 7.74 1pwyE1 SER 142 HA 0.09 0.21 0.61 -0.75 4.49 4.65 1pwyE1 SER 142 HB2 0.06 -0.01 0.05 -0.04 3.95 4.01 1pwyE1 SER 142 HB3 0.05 -0.01 0.14 -0.04 3.93 4.08 1pwyE1 GLY 143 H 0.07 0.41 -0.63 -0.55 8.43 7.74 1pwyE1 GLY 143 HA2 0.05 0.04 0.29 -0.51 4.01 3.88 1pwyE1 GLY 143 HA3 0.04 0.18 0.89 -0.51 4.01 4.62 1pwyE1 GLN 144 H 0.03 0.41 -0.07 -0.55 8.47 8.29 1pwyE1 GLN 144 HA 0.02 0.09 0.51 -0.75 4.36 4.23 1pwyE1 GLN 144 HB2 0.00 0.12 0.15 -0.04 2.15 2.38 1pwyE1 GLN 144 HB3 -0.01 -0.12 0.02 -0.04 2.02 1.87 1pwyE1 GLN 144 HG2 0.02 0.06 -0.10 -0.04 2.40 2.34 1pwyE1 GLN 144 HG3 0.01 -0.06 -0.01 -0.04 2.39 2.29 1pwyE1 GLN 144 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 1pwyE1 GLN 144 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 1pwyE1 ASN 145 H 0.02 0.68 0.24 -0.55 8.53 8.92 1pwyE1 ASN 145 HA -0.03 0.12 0.72 -0.75 4.76 4.82 1pwyE1 ASN 145 HB2 0.01 0.04 -0.16 -0.04 2.88 2.73 1pwyE1 ASN 145 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 1pwyE1 ASN 145 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 1pwyE1 ASN 145 HD22 0.01 -0.01 -0.07 -0.04 7.74 7.62 1pwyE1 PRO 146 HA 0.05 0.00 0.29 -0.51 4.44 4.27 1pwyE1 PRO 146 HB2 -0.04 0.18 -0.07 -0.04 2.28 2.30 1pwyE1 PRO 146 HB3 -0.04 -0.07 -0.01 -0.04 2.02 1.85 1pwyE1 PRO 146 HG2 -0.07 0.08 -0.05 -0.04 2.03 1.95 1pwyE1 PRO 146 HG3 -0.07 0.16 0.12 -0.04 2.03 2.19 1pwyE1 PRO 146 HD2 -0.05 0.09 0.17 -0.04 3.68 3.85 1pwyE1 PRO 146 HD3 -0.05 0.04 0.07 -0.04 3.65 3.67 1pwyE1 LEU 147 H -0.05 -0.05 -0.53 -0.55 8.37 7.20 1pwyE1 LEU 147 HA -0.12 0.31 0.77 -0.75 4.35 4.55 1pwyE1 LEU 147 HB2 -0.11 -0.12 -0.05 -0.04 1.64 1.32 1pwyE1 LEU 147 HB3 -0.18 0.07 0.03 -0.04 1.64 1.52 1pwyE1 LEU 147 HG -0.62 0.09 -0.06 -0.04 1.64 1.01 1pwyE1 LEU 147 HD13 -0.37 0.01 -0.20 -0.04 0.93 0.33 1pwyE1 LEU 147 HD23 -0.15 -0.02 -0.19 -0.04 0.89 0.49 1pwyE1 ARG 148 H 0.01 0.25 -0.22 -0.55 8.46 7.95 1pwyE1 ARG 148 HA -0.01 0.01 0.40 -0.75 4.34 3.98 1pwyE1 ARG 148 HB2 0.04 0.18 0.20 -0.04 1.90 2.28 1pwyE1 ARG 148 HB3 0.04 -0.06 -0.12 -0.04 1.80 1.61 1pwyE1 ARG 148 HG2 0.02 -0.02 0.11 -0.04 1.67 1.74 1pwyE1 ARG 148 HG3 0.03 0.16 0.15 -0.04 1.67 1.98 1pwyE1 ARG 148 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.13 1pwyE1 ARG 148 HD3 0.02 -0.03 0.04 -0.04 3.22 3.21 1pwyE1 GLY 149 H -0.02 0.03 0.15 -0.55 8.43 8.04 1pwyE1 GLY 149 HA2 -0.04 -0.06 0.35 -0.51 4.01 3.75 1pwyE1 GLY 149 HA3 -0.05 0.18 0.89 -0.51 4.01 4.51 1pwyE1 PRO 150 HA -0.04 -0.01 0.54 -0.51 4.44 4.42 1pwyE1 PRO 150 HB2 -0.02 0.02 -0.00 -0.04 2.28 2.24 1pwyE1 PRO 150 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1pwyE1 PRO 150 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 1pwyE1 PRO 150 HG3 -0.03 0.02 0.07 -0.04 2.03 2.06 1pwyE1 PRO 150 HD2 -0.05 0.11 0.19 -0.04 3.68 3.89 1pwyE1 PRO 150 HD3 -0.04 0.05 0.17 -0.04 3.65 3.79 1pwyE1 ASN 151 H -0.05 0.03 0.18 -0.55 8.53 8.15 1pwyE1 ASN 151 HA -0.02 0.22 0.55 -0.75 4.76 4.76 1pwyE1 ASN 151 HB2 -0.10 0.10 0.06 -0.04 2.88 2.90 1pwyE1 ASN 151 HB3 -0.05 -0.13 0.06 -0.04 2.79 2.63 1pwyE1 ASN 151 HD21 0.09 0.59 -0.34 -0.04 7.03 7.33 1pwyE1 ASN 151 HD22 -0.01 -0.19 -0.23 -0.04 7.74 7.28 1pwyE1 ASP 152 H 0.15 0.28 0.04 -0.55 8.40 8.32 1pwyE1 ASP 152 HA 0.09 0.07 0.60 -0.75 4.63 4.63 1pwyE1 ASP 152 HB2 0.26 0.14 0.05 -0.04 2.71 3.12 1pwyE1 ASP 152 HB3 0.48 0.01 0.19 -0.04 2.70 3.33 1pwyE1 GLU 153 H 0.02 0.23 0.14 -0.55 8.60 8.44 1pwyE1 GLU 153 HA 0.00 0.46 0.38 -0.75 4.29 4.39 1pwyE1 GLU 153 HB2 -0.01 -0.01 0.15 -0.04 2.09 2.17 1pwyE1 GLU 153 HB3 -0.04 -0.02 0.04 -0.04 1.99 1.93 1pwyE1 GLU 153 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 1pwyE1 GLU 153 HG3 -0.03 0.04 -0.00 -0.04 2.34 2.31 1pwyE1 ARG 154 H -0.07 -0.05 -0.40 -0.55 8.46 7.38 1pwyE1 ARG 154 HA -0.15 0.06 0.28 -0.75 4.34 3.77 1pwyE1 ARG 154 HB2 -0.30 -0.11 -0.01 -0.04 1.90 1.44 1pwyE1 ARG 154 HB3 -0.51 0.08 -0.08 -0.04 1.80 1.26 1pwyE1 ARG 154 HG2 -0.34 0.06 0.02 -0.04 1.67 1.37 1pwyE1 ARG 154 HG3 -0.24 -0.06 0.00 -0.04 1.67 1.34 1pwyE1 ARG 154 HD2 -1.34 0.03 -0.01 -0.04 3.22 1.85 1pwyE1 ARG 154 HD3 -0.44 -0.01 -0.00 -0.04 3.22 2.73 1pwyE1 PHE 155 H 0.09 0.44 -0.29 -0.55 8.34 8.03 1pwyE1 PHE 155 HA -0.09 0.16 0.88 -0.75 4.62 4.82 1pwyE1 PHE 155 HB2 0.05 -0.00 0.12 -0.04 3.15 3.27 1pwyE1 PHE 155 HB3 -0.10 0.03 -0.11 -0.04 3.06 2.85 1pwyE1 PHE 155 HD2 -0.09 0.01 0.03 -0.04 7.28 7.19 1pwyE1 PHE 155 HE2 -0.03 0.01 -0.02 -0.04 7.38 7.30 1pwyE1 PHE 155 HZ -0.57 -0.06 -0.06 -0.04 7.32 6.59 1pwyE1 GLY 156 H -0.04 0.37 0.09 -0.55 8.43 8.30 1pwyE1 GLY 156 HA2 -0.25 0.07 0.37 -0.51 4.01 3.69 1pwyE1 GLY 156 HA3 -0.96 0.29 0.45 -0.51 4.01 3.28 1pwyE1 ASP 157 H -0.14 0.20 0.13 -0.55 8.40 8.04 1pwyE1 ASP 157 HA 0.01 0.07 0.47 -0.75 4.63 4.42 1pwyE1 ASP 157 HB2 0.05 0.06 -0.03 -0.04 2.71 2.75 1pwyE1 ASP 157 HB3 0.06 -0.24 -0.11 -0.04 2.70 2.38 1pwyE1 ARG 158 H -0.05 0.08 0.13 -0.55 8.46 8.07 1pwyE1 ARG 158 HA -0.19 0.12 0.41 -0.75 4.34 3.94 1pwyE1 ARG 158 HB2 -0.21 -0.03 0.16 -0.04 1.90 1.78 1pwyE1 ARG 158 HB3 -0.93 0.01 0.01 -0.04 1.80 0.85 1pwyE1 ARG 158 HG2 -0.23 -0.02 0.08 -0.04 1.67 1.46 1pwyE1 ARG 158 HG3 -0.28 -0.03 0.04 -0.04 1.67 1.36 1pwyE1 ARG 158 HD2 -0.34 -0.03 0.02 -0.04 3.22 2.83 1pwyE1 ARG 158 HD3 -1.45 -0.01 -0.07 -0.04 3.22 1.65 1pwyE1 PHE 159 H 0.02 -0.02 -0.15 -0.55 8.34 7.64 1pwyE1 PHE 159 HA 0.03 0.28 0.86 -0.75 4.62 5.03 1pwyE1 PHE 159 HB2 0.03 -0.05 0.11 -0.04 3.15 3.19 1pwyE1 PHE 159 HB3 0.03 0.02 0.08 -0.04 3.06 3.14 1pwyE1 PHE 159 HD2 0.02 0.02 -0.03 -0.04 7.28 7.24 1pwyE1 PHE 159 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.32 1pwyE1 PHE 159 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.25 1pwyE1 PRO 160 HA 0.09 -0.01 0.34 -0.51 4.44 4.34 1pwyE1 PRO 160 HB2 0.08 -0.03 -0.15 -0.04 2.28 2.14 1pwyE1 PRO 160 HB3 0.10 0.11 -0.06 -0.04 2.02 2.13 1pwyE1 PRO 160 HG2 0.30 0.07 -0.06 -0.04 2.03 2.30 1pwyE1 PRO 160 HG3 0.29 -0.02 -0.08 -0.04 2.03 2.18 1pwyE1 PRO 160 HD2 0.04 0.09 -0.07 -0.04 3.68 3.70 1pwyE1 PRO 160 HD3 0.05 0.14 -1.05 -0.04 3.65 2.74 1pwyE1 ALA 161 H 0.05 0.16 0.16 -0.55 8.40 8.23 1pwyE1 ALA 161 HA 0.05 0.13 0.76 -0.75 4.34 4.53 1pwyE1 ALA 161 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 1pwyE1 MET 162 H 0.03 0.13 0.20 -0.55 8.47 8.28 1pwyE1 MET 162 HA -0.03 0.28 0.81 -0.75 4.52 4.82 1pwyE1 MET 162 HB2 0.03 0.01 0.01 -0.04 2.15 2.17 1pwyE1 MET 162 HB3 -0.06 -0.03 0.07 -0.04 2.03 1.96 1pwyE1 MET 162 HG2 0.05 0.10 -0.26 -0.04 2.63 2.49 1pwyE1 MET 162 HG3 0.11 -0.04 -0.08 -0.04 2.56 2.51 1pwyE1 MET 162 HE3 0.03 0.10 -0.30 -0.04 2.10 1.89 1pwyE1 SER 163 H 0.01 0.03 0.08 -0.55 8.46 8.03 1pwyE1 SER 163 HA -0.00 0.08 0.38 -0.75 4.49 4.19 1pwyE1 SER 163 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 1pwyE1 SER 163 HB3 0.02 -0.00 0.15 -0.04 3.93 4.05 1pwyE1 ASP 164 H -0.01 0.01 -0.64 -0.55 8.40 7.20 1pwyE1 ASP 164 HA 0.00 0.22 0.67 -0.75 4.63 4.78 1pwyE1 ASP 164 HB2 -0.01 0.02 0.08 -0.04 2.71 2.77 1pwyE1 ASP 164 HB3 0.00 -0.05 -0.07 -0.04 2.70 2.54 1pwyE1 ALA 165 H -0.08 0.54 -0.24 -0.55 8.40 8.07 1pwyE1 ALA 165 HA -0.16 0.07 0.29 -0.75 4.34 3.78 1pwyE1 ALA 165 HB3 -0.40 -0.05 0.05 -0.04 1.41 0.97 1pwyE1 TYR 166 H 0.06 0.06 -0.12 -0.55 8.29 7.73 1pwyE1 TYR 166 HA -0.01 0.38 0.68 -0.75 4.56 4.86 1pwyE1 TYR 166 HB2 -0.04 0.09 0.01 -0.04 3.06 3.08 1pwyE1 TYR 166 HB3 -0.04 0.09 0.08 -0.04 2.98 3.08 1pwyE1 TYR 166 HD2 -0.10 0.04 -0.12 -0.04 7.15 6.93 1pwyE1 TYR 166 HE2 -0.21 -0.05 -0.19 -0.04 6.85 6.35 1pwyE1 ASP 167 H 0.06 0.79 0.48 -0.55 8.40 9.18 1pwyE1 ASP 167 HA 0.02 0.04 0.47 -0.75 4.63 4.41 1pwyE1 ASP 167 HB2 0.05 0.12 0.20 -0.04 2.71 3.04 1pwyE1 ASP 167 HB3 0.02 -0.12 0.07 -0.04 2.70 2.62 1pwyE1 ARG 168 H 0.01 0.21 0.23 -0.55 8.46 8.36 1pwyE1 ARG 168 HA 0.01 0.11 0.39 -0.75 4.34 4.10 1pwyE1 ARG 168 HB2 0.01 0.09 0.16 -0.04 1.90 2.13 1pwyE1 ARG 168 HB3 0.01 -0.03 0.22 -0.04 1.80 1.96 1pwyE1 ARG 168 HG2 0.00 -0.01 -0.23 -0.04 1.67 1.39 1pwyE1 ARG 168 HG3 0.01 -0.00 -0.00 -0.04 1.67 1.63 1pwyE1 ARG 168 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 1pwyE1 ARG 168 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 1pwyE1 THR 169 H -0.01 0.12 -0.05 -0.55 8.28 7.80 1pwyE1 THR 169 HA -0.01 0.04 0.36 -0.75 4.39 4.03 1pwyE1 THR 169 HB -0.03 -0.03 0.14 -0.04 4.32 4.37 1pwyE1 THR 169 HG23 -0.03 0.04 -0.05 -0.04 1.22 1.14 1pwyE1 MET 170 H -0.08 0.10 -0.18 -0.55 8.47 7.77 1pwyE1 MET 170 HA -0.19 0.09 0.16 -0.75 4.52 3.82 1pwyE1 MET 170 HB2 -0.26 0.06 -0.05 -0.04 2.15 1.86 1pwyE1 MET 170 HB3 -0.95 0.01 -0.07 -0.04 2.03 0.98 1pwyE1 MET 170 HG2 -0.14 -0.12 0.02 -0.04 2.63 2.36 1pwyE1 MET 170 HG3 -0.20 0.01 -0.06 -0.04 2.56 2.27 1pwyE1 MET 170 HE3 -0.86 -0.01 -0.13 -0.04 2.10 1.06 1pwyE1 ARG 171 H -0.04 0.46 -0.45 -0.55 8.46 7.88 1pwyE1 ARG 171 HA -0.01 0.03 0.51 -0.75 4.34 4.11 1pwyE1 ARG 171 HB2 0.01 0.09 0.10 -0.04 1.90 2.06 1pwyE1 ARG 171 HB3 0.01 -0.11 -0.01 -0.04 1.80 1.65 1pwyE1 ARG 171 HG2 -0.01 -0.05 -0.05 -0.04 1.67 1.52 1pwyE1 ARG 171 HG3 0.02 -0.05 -0.11 -0.04 1.67 1.48 1pwyE1 ARG 171 HD2 0.10 -0.03 -0.26 -0.04 3.22 2.99 1pwyE1 ARG 171 HD3 0.04 0.00 -1.10 -0.04 3.22 2.12 1pwyE1 GLN 172 H -0.01 0.67 0.03 -0.55 8.47 8.62 1pwyE1 GLN 172 HA 0.04 0.04 0.78 -0.75 4.36 4.47 1pwyE1 GLN 172 HB2 0.01 0.19 0.26 -0.04 2.15 2.56 1pwyE1 GLN 172 HB3 0.02 -0.06 0.11 -0.04 2.02 2.05 1pwyE1 GLN 172 HG2 0.01 -0.02 0.02 -0.04 2.40 2.38 1pwyE1 GLN 172 HG3 0.02 -0.05 0.06 -0.04 2.39 2.38 1pwyE1 GLN 172 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 1pwyE1 GLN 172 HE22 0.01 0.67 0.16 -0.04 7.69 8.49 1pwyE1 ARG 173 H -0.01 0.82 0.13 -0.55 8.46 8.85 1pwyE1 ARG 173 HA 0.03 -0.02 0.28 -0.75 4.34 3.88 1pwyE1 ARG 173 HB2 -0.02 0.05 0.05 -0.04 1.90 1.93 1pwyE1 ARG 173 HB3 -0.06 0.05 0.01 -0.04 1.80 1.76 1pwyE1 ARG 173 HG2 -0.00 -0.03 0.14 -0.04 1.67 1.74 1pwyE1 ARG 173 HG3 -0.00 -0.05 0.06 -0.04 1.67 1.63 1pwyE1 ARG 173 HD2 -0.04 -0.13 -0.07 -0.04 3.22 2.94 1pwyE1 ARG 173 HD3 -0.07 0.14 0.04 -0.04 3.22 3.29 1pwyE1 ALA 174 H 0.09 0.14 -1.19 -0.55 8.40 6.89 1pwyE1 ALA 174 HA 0.26 0.07 0.63 -0.75 4.34 4.54 1pwyE1 ALA 174 HB3 0.23 0.07 -0.08 -0.04 1.41 1.59 1pwyE1 LEU 175 H 0.12 0.37 0.03 -0.55 8.37 8.34 1pwyE1 LEU 175 HA 0.14 0.07 0.59 -0.75 4.35 4.40 1pwyE1 LEU 175 HB2 0.07 0.04 0.31 -0.04 1.64 2.03 1pwyE1 LEU 175 HB3 0.08 -0.05 0.09 -0.04 1.64 1.71 1pwyE1 LEU 175 HG 0.07 0.15 0.16 -0.04 1.64 1.98 1pwyE1 LEU 175 HD13 0.03 -0.03 0.04 -0.04 0.93 0.93 1pwyE1 LEU 175 HD23 0.01 -0.03 0.06 -0.04 0.89 0.89 1pwyE1 SER 176 H 0.11 0.43 0.05 -0.55 8.46 8.51 1pwyE1 SER 176 HA 0.09 0.08 0.45 -0.75 4.49 4.35 1pwyE1 SER 176 HB2 0.05 -0.00 0.01 -0.04 3.95 3.97 1pwyE1 SER 176 HB3 0.06 0.07 0.11 -0.04 3.93 4.13 1pwyE1 THR 177 H 0.14 0.14 -0.30 -0.55 8.28 7.72 1pwyE1 THR 177 HA 0.09 -0.01 0.19 -0.75 4.39 3.90 1pwyE1 THR 177 HB 0.34 0.08 0.01 -0.04 4.32 4.71 1pwyE1 THR 177 HG23 0.19 -0.00 -0.11 -0.04 1.22 1.25 1pwyE1 TRP 178 H 0.32 0.44 -0.71 -0.55 7.97 7.47 1pwyE1 TRP 178 HA -0.35 0.01 0.39 -0.75 4.62 3.92 1pwyE1 TRP 178 HB2 -0.23 0.09 0.12 -0.04 3.23 3.17 1pwyE1 TRP 178 HB3 -0.08 0.16 0.09 -0.04 3.23 3.36 1pwyE1 TRP 178 HD1 -0.09 0.00 -0.16 -0.04 7.22 6.94 1pwyE1 TRP 178 HE1 -0.10 0.73 -0.22 -0.04 10.20 10.57 1pwyE1 TRP 178 HE3 -2.06 0.03 -0.01 -0.04 7.59 5.51 1pwyE1 TRP 178 HZ2 -0.13 0.11 0.03 -0.04 7.44 7.41 1pwyE1 TRP 178 HZ3 -0.59 -0.02 -0.05 -0.04 7.13 6.42 1pwyE1 TRP 178 HH2 -0.16 -0.05 -0.01 -0.04 7.19 6.92 1pwyE1 LYS 179 H 0.15 0.46 -0.16 -0.55 8.42 8.32 1pwyE1 LYS 179 HA -0.04 -0.05 0.40 -0.75 4.32 3.87 1pwyE1 LYS 179 HB2 0.04 0.08 0.23 -0.04 1.87 2.18 1pwyE1 LYS 179 HB3 0.01 -0.08 0.03 -0.04 1.79 1.72 1pwyE1 LYS 179 HG2 0.11 -0.09 0.06 -0.04 1.46 1.50 1pwyE1 LYS 179 HG3 0.12 0.40 0.28 -0.04 1.46 2.22 1pwyE1 LYS 179 HD2 0.05 -0.04 0.04 -0.04 1.69 1.70 1pwyE1 LYS 179 HD3 0.04 -0.04 0.01 -0.04 1.68 1.66 1pwyE1 LYS 179 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 1pwyE1 LYS 179 HE3 0.07 -0.01 -0.02 -0.04 2.99 3.00 1pwyE1 GLN 180 H 0.01 0.41 -0.12 -0.55 8.47 8.23 1pwyE1 GLN 180 HA -0.03 -0.03 0.27 -0.75 4.36 3.81 1pwyE1 GLN 180 HB2 0.01 -0.07 0.00 -0.04 2.15 2.05 1pwyE1 GLN 180 HB3 0.01 0.28 0.13 -0.04 2.02 2.39 1pwyE1 GLN 180 HG2 -0.04 0.06 -0.44 -0.04 2.40 1.94 1pwyE1 GLN 180 HG3 -0.01 -0.05 -0.09 -0.04 2.39 2.19 1pwyE1 GLN 180 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.91 1pwyE1 GLN 180 HE22 -0.01 -0.01 -0.08 -0.04 7.69 7.54 1pwyE1 MET 181 H -0.15 0.37 -0.23 -0.55 8.47 7.91 1pwyE1 MET 181 HA -0.11 0.09 0.52 -0.75 4.52 4.26 1pwyE1 MET 181 HB2 -0.28 -0.01 0.08 -0.04 2.15 1.89 1pwyE1 MET 181 HB3 -0.13 -0.05 0.11 -0.04 2.03 1.92 1pwyE1 MET 181 HG2 -0.07 -0.07 -0.00 -0.04 2.63 2.45 1pwyE1 MET 181 HG3 -0.06 -0.06 -0.00 -0.04 2.56 2.39 1pwyE1 MET 181 HE3 -0.25 -0.04 -0.02 -0.04 2.10 1.75 1pwyE1 GLY 182 H -0.17 0.79 -0.55 -0.55 8.43 7.96 1pwyE1 GLY 182 HA2 -0.17 0.02 0.33 -0.51 4.01 3.68 1pwyE1 GLY 182 HA3 -0.14 -0.06 0.40 -0.51 4.01 3.70 1pwyE1 GLU 183 H -0.62 0.41 -0.14 -0.55 8.60 7.70 1pwyE1 GLU 183 HA -0.46 0.12 0.29 -0.75 4.29 3.47 1pwyE1 GLU 183 HB2 -2.38 0.05 -0.03 -0.04 2.09 -0.30 1pwyE1 GLU 183 HB3 -1.55 -0.07 0.14 -0.04 1.99 0.48 1pwyE1 GLU 183 HG2 -0.98 0.05 -0.12 -0.04 2.34 1.25 1pwyE1 GLU 183 HG3 -2.54 -0.06 0.03 -0.04 2.34 -0.27 1pwyE1 GLN 184 H -0.16 0.22 -0.70 -0.55 8.47 7.28 1pwyE1 GLN 184 HA -0.04 -0.01 0.31 -0.75 4.36 3.87 1pwyE1 GLN 184 HB2 -0.02 0.22 0.08 -0.04 2.15 2.38 1pwyE1 GLN 184 HB3 0.01 -0.06 0.13 -0.04 2.02 2.06 1pwyE1 GLN 184 HG2 -0.07 0.11 -0.05 -0.04 2.40 2.35 1pwyE1 GLN 184 HG3 -0.03 -0.04 -0.01 -0.04 2.39 2.27 1pwyE1 GLN 184 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.89 1pwyE1 GLN 184 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.63 1pwyE1 ARG 185 H 0.11 0.30 0.26 -0.55 8.46 8.58 1pwyE1 ARG 185 HA 0.11 0.03 0.61 -0.75 4.34 4.34 1pwyE1 ARG 185 HB2 0.08 -0.05 0.09 -0.04 1.90 1.98 1pwyE1 ARG 185 HB3 0.15 0.01 0.12 -0.04 1.80 2.04 1pwyE1 ARG 185 HG2 0.06 0.18 -0.19 -0.04 1.67 1.68 1pwyE1 ARG 185 HG3 0.06 -0.05 0.03 -0.04 1.67 1.67 1pwyE1 ARG 185 HD2 0.02 0.03 0.01 -0.04 3.22 3.24 1pwyE1 ARG 185 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 1pwyE1 GLU 186 H 0.13 0.08 0.11 -0.55 8.60 8.38 1pwyE1 GLU 186 HA 0.45 0.03 0.20 -0.75 4.29 4.22 1pwyE1 GLU 186 HB2 0.12 0.01 0.07 -0.04 2.09 2.26 1pwyE1 GLU 186 HB3 0.05 -0.05 0.05 -0.04 1.99 2.00 1pwyE1 GLU 186 HG2 0.04 -0.05 -0.05 -0.04 2.34 2.25 1pwyE1 GLU 186 HG3 -0.03 0.18 -0.34 -0.04 2.34 2.11 1pwyE1 LEU 187 H -0.58 0.10 0.12 -0.55 8.37 7.47 1pwyE1 LEU 187 HA -1.18 0.02 0.51 -0.75 4.35 2.95 1pwyE1 LEU 187 HB2 -1.51 -0.00 0.18 -0.04 1.64 0.26 1pwyE1 LEU 187 HB3 -0.33 -0.06 0.24 -0.04 1.64 1.45 1pwyE1 LEU 187 HG -0.13 0.13 -0.09 -0.04 1.64 1.50 1pwyE1 LEU 187 HD13 -0.57 0.00 -0.01 -0.04 0.93 0.31 1pwyE1 LEU 187 HD23 0.36 -0.01 -0.10 -0.04 0.89 1.09 1pwyE1 GLN 188 H -0.37 0.09 0.36 -0.55 8.47 8.00 1pwyE1 GLN 188 HA -0.14 0.03 0.41 -0.75 4.36 3.91 1pwyE1 GLN 188 HB2 -0.47 -0.02 -0.05 -0.04 2.15 1.57 1pwyE1 GLN 188 HB3 -0.50 -0.02 0.01 -0.04 2.02 1.47 1pwyE1 GLN 188 HG2 -0.25 0.16 0.17 -0.04 2.40 2.44 1pwyE1 GLN 188 HG3 -0.45 -0.15 0.01 -0.04 2.39 1.76 1pwyE1 GLN 188 HE21 0.04 0.14 -0.02 -0.04 6.97 7.09 1pwyE1 GLN 188 HE22 -0.08 -0.09 0.06 -0.04 7.69 7.53 1pwyE1 GLU 189 H -0.01 0.23 0.25 -0.55 8.60 8.52 1pwyE1 GLU 189 HA -0.03 0.19 0.92 -0.75 4.29 4.62 1pwyE1 GLU 189 HB2 -0.01 0.11 -0.06 -0.04 2.09 2.08 1pwyE1 GLU 189 HB3 0.01 -0.05 0.08 -0.04 1.99 1.99 1pwyE1 GLU 189 HG2 -0.00 -0.07 -0.06 -0.04 2.34 2.17 1pwyE1 GLU 189 HG3 -0.02 0.05 -0.01 -0.04 2.34 2.32 1pwyE1 GLY 190 H 0.01 0.67 0.31 -0.55 8.43 8.87 1pwyE1 GLY 190 HA2 0.08 0.12 0.44 -0.51 4.01 4.14 1pwyE1 GLY 190 HA3 0.21 0.01 0.38 -0.51 4.01 4.10 1pwyE1 THR 191 H 0.04 0.19 0.23 -0.55 8.28 8.20 1pwyE1 THR 191 HA -0.01 0.22 0.82 -0.75 4.39 4.68 1pwyE1 THR 191 HB 0.01 0.06 0.23 -0.04 4.32 4.58 1pwyE1 THR 191 HG23 0.05 -0.01 -0.42 -0.04 1.22 0.81 1pwyE1 TYR 192 H 0.11 0.56 0.36 -0.55 8.29 8.77 1pwyE1 TYR 192 HA -0.00 0.19 0.82 -0.75 4.56 4.81 1pwyE1 TYR 192 HB2 -0.03 0.03 -0.09 -0.04 3.06 2.92 1pwyE1 TYR 192 HB3 -0.05 0.04 0.13 -0.04 2.98 3.06 1pwyE1 TYR 192 HD2 -0.00 -0.05 -0.47 -0.04 7.15 6.58 1pwyE1 TYR 192 HE2 -0.01 -0.04 -0.23 -0.04 6.85 6.53 1pwyE1 VAL 193 H -0.31 0.80 0.48 -0.55 8.24 8.65 1pwyE1 VAL 193 HA 0.04 0.12 1.24 -0.75 4.13 4.78 1pwyE1 VAL 193 HB -0.04 -0.01 0.06 -0.04 2.12 2.08 1pwyE1 VAL 193 HG13 -0.15 0.03 0.05 -0.04 0.97 0.86 1pwyE1 VAL 193 HG23 -0.04 0.07 0.04 -0.04 0.95 0.97 1pwyE1 MET 194 H 0.03 0.33 0.35 -0.55 8.47 8.63 1pwyE1 MET 194 HA 0.05 0.24 0.91 -0.75 4.52 4.97 1pwyE1 MET 194 HB2 0.13 -0.01 0.14 -0.04 2.15 2.36 1pwyE1 MET 194 HB3 -0.03 -0.13 0.19 -0.04 2.03 2.02 1pwyE1 MET 194 HG2 0.02 0.02 -0.26 -0.04 2.63 2.37 1pwyE1 MET 194 HG3 0.10 -0.03 0.05 -0.04 2.56 2.64 1pwyE1 MET 194 HE3 0.01 -0.00 -0.16 -0.04 2.10 1.91 1pwyE1 VAL 195 H -0.01 0.77 0.48 -0.55 8.24 8.93 1pwyE1 VAL 195 HA -0.02 0.00 0.67 -0.75 4.13 4.03 1pwyE1 VAL 195 HB -0.11 -0.02 -0.03 -0.04 2.12 1.93 1pwyE1 VAL 195 HG13 -0.07 -0.00 -0.07 -0.04 0.97 0.79 1pwyE1 VAL 195 HG23 -0.06 0.00 -0.03 -0.04 0.95 0.83 1pwyE1 ALA 196 H 0.01 0.07 0.08 -0.55 8.40 8.01 1pwyE1 ALA 196 HA 0.11 0.10 0.85 -0.75 4.34 4.64 1pwyE1 ALA 196 HB3 0.05 -0.04 0.11 -0.04 1.41 1.49 1pwyE1 GLY 197 H 0.13 -0.01 0.07 -0.55 8.43 8.07 1pwyE1 GLY 197 HA2 0.08 0.03 0.42 -0.51 4.01 4.03 1pwyE1 GLY 197 HA3 0.03 0.08 0.34 -0.51 4.01 3.95 1pwyE1 PRO 198 HA -0.44 0.02 0.35 -0.51 4.44 3.86 1pwyE1 PRO 198 HB2 -0.04 -0.08 0.12 -0.04 2.28 2.24 1pwyE1 PRO 198 HB3 -0.13 0.04 0.06 -0.04 2.02 1.95 1pwyE1 PRO 198 HG2 0.01 0.07 0.13 -0.04 2.03 2.19 1pwyE1 PRO 198 HG3 0.02 0.13 0.16 -0.04 2.03 2.30 1pwyE1 PRO 198 HD2 0.01 0.09 0.18 -0.04 3.68 3.93 1pwyE1 PRO 198 HD3 0.07 0.06 0.28 -0.04 3.65 4.02 1pwyE1 SER 199 H 0.01 0.02 -0.05 -0.55 8.46 7.89 1pwyE1 SER 199 HA 0.09 -0.05 0.34 -0.75 4.49 4.12 1pwyE1 SER 199 HB2 0.03 0.02 -0.21 -0.04 3.95 3.75 1pwyE1 SER 199 HB3 0.05 0.07 -0.08 -0.04 3.93 3.94 1pwyE1 PHE 200 H 0.24 0.06 0.16 -0.55 8.34 8.25 1pwyE1 PHE 200 HA -0.04 0.18 0.77 -0.75 4.62 4.78 1pwyE1 PHE 200 HB2 -0.02 -0.07 0.12 -0.04 3.15 3.14 1pwyE1 PHE 200 HB3 -0.02 0.03 0.04 -0.04 3.06 3.07 1pwyE1 PHE 200 HD2 -0.04 0.02 -0.19 -0.04 7.28 7.04 1pwyE1 PHE 200 HE2 -0.04 0.07 -0.06 -0.04 7.38 7.31 1pwyE1 PHE 200 HZ 0.03 -0.05 -0.03 -0.04 7.32 7.23 1pwyE1 GLU 201 H -0.07 0.10 0.07 -0.55 8.60 8.15 1pwyE1 GLU 201 HA -0.01 0.03 0.25 -0.75 4.29 3.81 1pwyE1 GLU 201 HB2 -0.04 -0.02 -0.11 -0.04 2.09 1.89 1pwyE1 GLU 201 HB3 -0.03 -0.07 -0.02 -0.04 1.99 1.82 1pwyE1 GLU 201 HG2 -0.08 0.03 -0.12 -0.04 2.34 2.13 1pwyE1 GLU 201 HG3 -0.07 0.05 -0.04 -0.04 2.34 2.24 1pwyE1 THR 202 H -0.00 0.02 0.20 -0.55 8.28 7.95 1pwyE1 THR 202 HA 0.01 0.28 0.81 -0.75 4.39 4.74 1pwyE1 THR 202 HB 0.03 0.01 0.15 -0.04 4.32 4.47 1pwyE1 THR 202 HG23 0.03 0.05 -0.01 -0.04 1.22 1.24 1pwyE1 VAL 203 H -0.06 0.21 0.12 -0.55 8.24 7.96 1pwyE1 VAL 203 HA -0.13 0.29 0.32 -0.75 4.13 3.86 1pwyE1 VAL 203 HB -0.53 -0.07 0.01 -0.04 2.12 1.49 1pwyE1 VAL 203 HG13 -0.50 -0.04 -0.41 -0.04 0.97 -0.02 1pwyE1 VAL 203 HG23 -0.22 0.10 -0.07 -0.04 0.95 0.72 1pwyE1 ALA 204 H -0.02 0.05 -0.28 -0.55 8.40 7.60 1pwyE1 ALA 204 HA 0.00 0.14 0.34 -0.75 4.34 4.06 1pwyE1 ALA 204 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 1pwyE1 GLU 205 H -0.01 0.03 -0.20 -0.55 8.60 7.87 1pwyE1 GLU 205 HA -0.01 0.10 0.46 -0.75 4.29 4.08 1pwyE1 GLU 205 HB2 -0.02 -0.20 0.21 -0.04 2.09 2.04 1pwyE1 GLU 205 HB3 -0.02 0.07 0.05 -0.04 1.99 2.06 1pwyE1 GLU 205 HG2 0.00 0.09 0.01 -0.04 2.34 2.40 1pwyE1 GLU 205 HG3 0.01 -0.08 0.03 -0.04 2.34 2.25 1pwyE1 CYS 206 H -0.05 0.65 -0.21 -0.55 8.50 8.35 1pwyE1 CYS 206 HA -0.06 -0.04 0.18 -0.75 4.58 3.91 1pwyE1 CYS 206 HB2 -0.08 0.12 0.09 -0.04 2.97 3.06 1pwyE1 CYS 206 HB3 -0.07 0.01 -0.20 -0.04 2.97 2.66 1pwyE1 ARG 207 H -0.05 0.48 -0.27 -0.55 8.46 8.07 1pwyE1 ARG 207 HA -0.04 0.05 0.61 -0.75 4.34 4.20 1pwyE1 ARG 207 HB2 -0.02 0.07 0.14 -0.04 1.90 2.05 1pwyE1 ARG 207 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 1pwyE1 ARG 207 HG2 -0.06 -0.02 0.08 -0.04 1.67 1.63 1pwyE1 ARG 207 HG3 -0.08 0.24 0.10 -0.04 1.67 1.89 1pwyE1 ARG 207 HD2 -0.01 -0.07 0.04 -0.04 3.22 3.13 1pwyE1 ARG 207 HD3 -0.02 -0.04 0.07 -0.04 3.22 3.18 1pwyE1 VAL 208 H -0.02 0.39 -0.06 -0.55 8.24 8.01 1pwyE1 VAL 208 HA -0.01 0.06 0.47 -0.75 4.13 3.90 1pwyE1 VAL 208 HB 0.01 -0.01 0.11 -0.04 2.12 2.19 1pwyE1 VAL 208 HG13 0.00 0.00 0.10 -0.04 0.97 1.03 1pwyE1 VAL 208 HG23 0.01 0.00 -0.10 -0.04 0.95 0.82 1pwyE1 LEU 209 H -0.03 0.37 -0.52 -0.55 8.37 7.64 1pwyE1 LEU 209 HA -0.02 0.04 0.49 -0.75 4.35 4.10 1pwyE1 LEU 209 HB2 -0.05 0.15 0.09 -0.04 1.64 1.79 1pwyE1 LEU 209 HB3 -0.07 -0.04 -0.11 -0.04 1.64 1.38 1pwyE1 LEU 209 HG -0.05 -0.03 -0.02 -0.04 1.64 1.50 1pwyE1 LEU 209 HD13 -0.03 0.06 -0.11 -0.04 0.93 0.80 1pwyE1 LEU 209 HD23 -0.09 -0.03 -0.11 -0.04 0.89 0.62 1pwyE1 GLN 210 H -0.05 0.43 0.02 -0.55 8.47 8.33 1pwyE1 GLN 210 HA -0.06 0.18 0.44 -0.75 4.36 4.16 1pwyE1 GLN 210 HB2 -0.06 -0.01 0.05 -0.04 2.15 2.09 1pwyE1 GLN 210 HB3 -0.07 0.03 0.13 -0.04 2.02 2.08 1pwyE1 GLN 210 HG2 -0.04 -0.01 0.38 -0.04 2.40 2.69 1pwyE1 GLN 210 HG3 -0.03 -0.00 0.16 -0.04 2.39 2.48 1pwyE1 GLN 210 HE21 -0.03 -0.02 0.05 -0.04 6.97 6.93 1pwyE1 GLN 210 HE22 -0.02 0.01 0.11 -0.04 7.69 7.74 1pwyE1 LYS 211 H -0.02 0.56 -0.08 -0.55 8.42 8.33 1pwyE1 LYS 211 HA -0.01 0.03 0.30 -0.75 4.32 3.88 1pwyE1 LYS 211 HB2 -0.00 0.04 0.05 -0.04 1.87 1.92 1pwyE1 LYS 211 HB3 -0.00 -0.04 0.02 -0.04 1.79 1.73 1pwyE1 LYS 211 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.38 1pwyE1 LYS 211 HG3 -0.01 0.60 0.18 -0.04 1.46 2.18 1pwyE1 LYS 211 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.57 1pwyE1 LYS 211 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 1pwyE1 LYS 211 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 1pwyE1 LYS 211 HE3 -0.00 -0.08 -0.25 -0.04 2.99 2.62 1pwyE1 LEU 212 H -0.00 0.34 -0.38 -0.55 8.37 7.78 1pwyE1 LEU 212 HA 0.02 0.01 0.46 -0.75 4.35 4.10 1pwyE1 LEU 212 HB2 0.01 0.13 0.15 -0.04 1.64 1.90 1pwyE1 LEU 212 HB3 0.04 -0.09 -0.05 -0.04 1.64 1.50 1pwyE1 LEU 212 HG 0.08 -0.06 0.05 -0.04 1.64 1.67 1pwyE1 LEU 212 HD13 0.03 0.05 0.04 -0.04 0.93 1.00 1pwyE1 LEU 212 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 1pwyE1 GLY 213 H -0.01 0.39 -0.61 -0.55 8.43 7.65 1pwyE1 GLY 213 HA2 -0.01 0.06 0.22 -0.51 4.01 3.76 1pwyE1 GLY 213 HA3 0.01 0.09 0.63 -0.51 4.01 4.22 1pwyE1 ALA 214 H -0.02 0.41 0.02 -0.55 8.40 8.26 1pwyE1 ALA 214 HA -0.01 0.01 0.46 -0.75 4.34 4.04 1pwyE1 ALA 214 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.30 1pwyE1 ASP 215 H -0.02 0.64 0.43 -0.55 8.40 8.91 1pwyE1 ASP 215 HA -0.24 0.13 0.80 -0.75 4.63 4.57 1pwyE1 ASP 215 HB2 0.07 -0.07 0.25 -0.04 2.71 2.92 1pwyE1 ASP 215 HB3 -0.04 -0.02 0.07 -0.04 2.70 2.67 1pwyE1 ALA 216 H -0.04 0.47 0.28 -0.55 8.40 8.56 1pwyE1 ALA 216 HA -0.05 0.07 0.71 -0.75 4.34 4.32 1pwyE1 ALA 216 HB3 0.15 0.02 -0.11 -0.04 1.41 1.43 1pwyE1 VAL 217 H -0.14 0.32 0.17 -0.55 8.24 8.04 1pwyE1 VAL 217 HA -0.41 0.29 1.18 -0.75 4.13 4.43 1pwyE1 VAL 217 HB -0.17 0.02 -0.07 -0.04 2.12 1.87 1pwyE1 VAL 217 HG13 -0.15 -0.04 -0.04 -0.04 0.97 0.71 1pwyE1 VAL 217 HG23 -0.20 0.02 -0.12 -0.04 0.95 0.62 1pwyE1 GLY 218 H -0.49 0.75 0.46 -0.55 8.43 8.60 1pwyE1 GLY 218 HA2 -0.14 0.13 0.83 -0.51 4.01 4.32 1pwyE1 GLY 218 HA3 -0.12 0.02 0.29 -0.51 4.01 3.68 1pwyE1 MET 219 H 0.16 0.16 0.15 -0.55 8.47 8.39 1pwyE1 MET 219 HA 0.11 0.36 1.13 -0.75 4.52 5.37 1pwyE1 MET 219 HB2 0.34 -0.05 0.17 -0.04 2.15 2.57 1pwyE1 MET 219 HB3 0.38 -0.17 0.24 -0.04 2.03 2.44 1pwyE1 MET 219 HG2 0.02 0.37 -0.09 -0.04 2.63 2.90 1pwyE1 MET 219 HG3 -0.07 -0.23 -0.31 -0.04 2.56 1.91 1pwyE1 MET 219 HE3 -0.41 0.01 -0.04 -0.04 2.10 1.61 1pwyE1 SER 220 H 0.26 0.29 -0.05 -0.55 8.46 8.41 1pwyE1 SER 220 HA -0.02 0.05 0.35 -0.75 4.49 4.12 1pwyE1 SER 220 HB2 -0.19 -0.12 0.18 -0.04 3.95 3.79 1pwyE1 SER 220 HB3 -0.21 0.23 0.17 -0.04 3.93 4.08 1pwyE1 THR 221 H -0.13 0.23 0.04 -0.55 8.28 7.87 1pwyE1 THR 221 HA -0.13 0.10 0.31 -0.75 4.39 3.91 1pwyE1 THR 221 HB -0.52 0.13 0.12 -0.04 4.32 4.01 1pwyE1 THR 221 HG23 -0.18 0.02 -0.24 -0.04 1.22 0.78 1pwyE1 VAL 222 H -0.17 0.53 0.09 -0.55 8.24 8.15 1pwyE1 VAL 222 HA -0.16 0.06 0.24 -0.75 4.13 3.51 1pwyE1 VAL 222 HB -0.14 -0.00 0.02 -0.04 2.12 1.96 1pwyE1 VAL 222 HG13 -0.62 -0.01 -0.11 -0.04 0.97 0.19 1pwyE1 VAL 222 HG23 -0.12 0.04 0.01 -0.04 0.95 0.83 1pwyE1 PRO 223 HA -0.09 0.07 0.33 -0.51 4.44 4.24 1pwyE1 PRO 223 HB2 -0.10 0.03 -0.06 -0.04 2.28 2.11 1pwyE1 PRO 223 HB3 -0.08 0.07 0.01 -0.04 2.02 1.98 1pwyE1 PRO 223 HG2 -0.07 0.01 -0.05 -0.04 2.03 1.87 1pwyE1 PRO 223 HG3 -0.07 0.08 -0.05 -0.04 2.03 1.94 1pwyE1 PRO 223 HD2 -0.09 -0.03 -0.40 -0.04 3.68 3.12 1pwyE1 PRO 223 HD3 -0.08 0.07 -0.15 -0.04 3.65 3.45 1pwyE1 GLU 224 H -0.11 0.11 -0.28 -0.55 8.60 7.77 1pwyE1 GLU 224 HA -0.11 0.07 0.33 -0.75 4.29 3.82 1pwyE1 GLU 224 HB2 -0.11 0.03 0.02 -0.04 2.09 1.98 1pwyE1 GLU 224 HB3 -0.10 0.05 -0.04 -0.04 1.99 1.86 1pwyE1 GLU 224 HG2 -0.14 0.05 -0.05 -0.04 2.34 2.17 1pwyE1 GLU 224 HG3 -0.13 -0.01 -0.15 -0.04 2.34 2.01 1pwyE1 VAL 225 H -0.09 0.48 -0.23 -0.55 8.24 7.85 1pwyE1 VAL 225 HA -0.13 0.12 0.40 -0.75 4.13 3.76 1pwyE1 VAL 225 HB -0.01 0.00 0.05 -0.04 2.12 2.12 1pwyE1 VAL 225 HG13 -0.35 0.01 -0.23 -0.04 0.97 0.36 1pwyE1 VAL 225 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.70 1pwyE1 ILE 226 H -0.05 0.51 -0.06 -0.55 8.25 8.10 1pwyE1 ILE 226 HA -0.00 -0.00 0.23 -0.75 4.18 3.65 1pwyE1 ILE 226 HB -0.06 0.13 0.12 -0.04 1.89 2.03 1pwyE1 ILE 226 HG12 -0.06 0.40 0.10 -0.04 1.49 1.89 1pwyE1 ILE 226 HG13 -0.07 -0.12 -0.05 -0.04 1.21 0.94 1pwyE1 ILE 226 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.68 1pwyE1 ILE 226 HD13 0.06 -0.03 -0.04 -0.04 0.88 0.83 1pwyE1 VAL 227 H -0.08 0.39 -0.19 -0.55 8.24 7.81 1pwyE1 VAL 227 HA -0.04 0.06 0.42 -0.75 4.13 3.81 1pwyE1 VAL 227 HB -0.15 0.05 -0.04 -0.04 2.12 1.93 1pwyE1 VAL 227 HG13 -0.10 0.04 -0.05 -0.04 0.97 0.81 1pwyE1 VAL 227 HG23 -0.18 0.03 -0.30 -0.04 0.95 0.46 1pwyE1 ALA 228 H -0.08 0.34 -0.40 -0.55 8.40 7.70 1pwyE1 ALA 228 HA -0.07 0.04 0.39 -0.75 4.34 3.95 1pwyE1 ALA 228 HB3 -0.07 0.04 0.08 -0.04 1.41 1.42 1pwyE1 ARG 229 H -0.06 0.55 -0.14 -0.55 8.46 8.26 1pwyE1 ARG 229 HA -0.05 0.24 0.27 -0.75 4.34 4.04 1pwyE1 ARG 229 HB2 -0.02 0.12 0.12 -0.04 1.90 2.08 1pwyE1 ARG 229 HB3 -0.03 -0.03 -0.05 -0.04 1.80 1.65 1pwyE1 ARG 229 HG2 -0.12 0.15 -0.09 -0.04 1.67 1.57 1pwyE1 ARG 229 HG3 -0.11 -0.20 -0.04 -0.04 1.67 1.28 1pwyE1 ARG 229 HD2 -0.11 0.13 -0.03 -0.04 3.22 3.16 1pwyE1 ARG 229 HD3 -0.17 0.01 0.12 -0.04 3.22 3.14 1pwyE1 HIS 230 H 0.06 0.56 -0.07 -0.55 8.41 8.42 1pwyE1 HIS 230 HA -0.04 -0.12 0.27 -0.75 4.63 3.98 1pwyE1 HIS 230 HB2 -0.07 -0.02 0.04 -0.04 3.26 3.17 1pwyE1 HIS 230 HB3 -0.11 0.13 0.01 -0.04 3.20 3.18 1pwyE1 HIS 230 HD2 -0.03 -0.09 -0.02 -0.04 6.97 6.78 1pwyE1 HIS 230 HE1 0.03 -0.11 -0.14 -0.04 7.75 7.49 1pwyE1 CYS 231 H -0.07 0.22 -0.93 -0.55 8.50 7.17 1pwyE1 CYS 231 HA -0.28 0.29 0.65 -0.75 4.58 4.49 1pwyE1 CYS 231 HB2 -0.13 0.19 0.08 -0.04 2.97 3.06 1pwyE1 CYS 231 HB3 -0.31 -0.12 -0.03 -0.04 2.97 2.47 1pwyE1 GLY 232 H -0.07 0.48 -0.20 -0.55 8.43 8.10 1pwyE1 GLY 232 HA2 -0.04 -0.09 0.31 -0.51 4.01 3.69 1pwyE1 GLY 232 HA3 -0.02 0.11 0.92 -0.51 4.01 4.50 1pwyE1 LEU 233 H 0.00 0.15 -0.22 -0.55 8.37 7.75 1pwyE1 LEU 233 HA 0.04 0.17 0.33 -0.75 4.35 4.13 1pwyE1 LEU 233 HB2 -0.02 0.24 -0.01 -0.04 1.64 1.82 1pwyE1 LEU 233 HB3 -0.00 -0.09 -0.22 -0.04 1.64 1.28 1pwyE1 LEU 233 HG 0.06 -0.04 -0.53 -0.04 1.64 1.09 1pwyE1 LEU 233 HD13 0.11 0.04 -0.02 -0.04 0.93 1.01 1pwyE1 LEU 233 HD23 0.07 -0.05 -0.16 -0.04 0.89 0.71 1pwyE1 ARG 234 H 0.04 0.45 0.28 -0.55 8.46 8.67 1pwyE1 ARG 234 HA 0.02 0.01 0.56 -0.75 4.34 4.17 1pwyE1 ARG 234 HB2 0.04 0.01 0.18 -0.04 1.90 2.09 1pwyE1 ARG 234 HB3 0.07 0.05 0.25 -0.04 1.80 2.13 1pwyE1 ARG 234 HG2 0.17 -0.06 -0.11 -0.04 1.67 1.63 1pwyE1 ARG 234 HG3 0.06 -0.08 0.08 -0.04 1.67 1.69 1pwyE1 ARG 234 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 1pwyE1 ARG 234 HD3 0.02 -0.04 0.05 -0.04 3.22 3.21 1pwyE1 VAL 235 H 0.01 0.20 0.39 -0.55 8.24 8.29 1pwyE1 VAL 235 HA -0.01 0.34 1.30 -0.75 4.13 5.00 1pwyE1 VAL 235 HB -0.19 0.14 0.10 -0.04 2.12 2.13 1pwyE1 VAL 235 HG13 -0.21 -0.06 -0.25 -0.04 0.97 0.40 1pwyE1 VAL 235 HG23 -0.09 0.15 -0.15 -0.04 0.95 0.81 1pwyE1 PHE 236 H -0.14 0.63 0.38 -0.55 8.34 8.66 1pwyE1 PHE 236 HA 0.03 0.10 0.72 -0.75 4.62 4.71 1pwyE1 PHE 236 HB2 -0.12 0.04 0.02 -0.04 3.15 3.05 1pwyE1 PHE 236 HB3 -0.04 -0.02 -0.21 -0.04 3.06 2.75 1pwyE1 PHE 236 HD2 -0.16 -0.02 -0.21 -0.04 7.28 6.84 1pwyE1 PHE 236 HE2 0.09 0.01 -0.15 -0.04 7.38 7.29 1pwyE1 PHE 236 HZ 0.03 0.07 -0.16 -0.04 7.32 7.22 1pwyE1 GLY 237 H -0.15 0.38 0.29 -0.55 8.43 8.41 1pwyE1 GLY 237 HA2 -0.39 -0.00 0.43 -0.51 4.01 3.54 1pwyE1 GLY 237 HA3 -0.19 0.20 0.54 -0.51 4.01 4.05 1pwyE1 PHE 238 H 0.07 0.17 0.20 -0.55 8.34 8.22 1pwyE1 PHE 238 HA -0.01 0.24 0.96 -0.75 4.62 5.05 1pwyE1 PHE 238 HB2 -0.01 -0.08 -0.05 -0.04 3.15 2.97 1pwyE1 PHE 238 HB3 0.00 -0.05 -0.10 -0.04 3.06 2.87 1pwyE1 PHE 238 HD2 -0.02 -0.01 -0.21 -0.04 7.28 6.99 1pwyE1 PHE 238 HE2 0.12 0.05 -0.15 -0.04 7.38 7.35 1pwyE1 PHE 238 HZ -0.11 0.08 -0.14 -0.04 7.32 7.11 1pwyE1 SER 239 H 0.16 0.34 0.07 -0.55 8.46 8.49 1pwyE1 SER 239 HA 0.12 0.19 0.70 -0.75 4.49 4.75 1pwyE1 SER 239 HB2 0.13 0.07 -0.33 -0.04 3.95 3.78 1pwyE1 SER 239 HB3 0.13 -0.09 -0.01 -0.04 3.93 3.92 1pwyE1 LEU 240 H 0.10 0.48 0.21 -0.55 8.37 8.61 1pwyE1 LEU 240 HA 0.04 0.26 0.78 -0.75 4.35 4.69 1pwyE1 LEU 240 HB2 0.07 -0.02 0.03 -0.04 1.64 1.68 1pwyE1 LEU 240 HB3 0.08 -0.08 0.18 -0.04 1.64 1.78 1pwyE1 LEU 240 HG 0.06 -0.01 -0.42 -0.04 1.64 1.23 1pwyE1 LEU 240 HD13 0.04 0.08 -0.11 -0.04 0.93 0.90 1pwyE1 LEU 240 HD23 0.06 -0.04 -0.20 -0.04 0.89 0.68 1pwyE1 ILE 241 H 0.02 0.41 0.05 -0.55 8.25 8.18 1pwyE1 ILE 241 HA 0.09 0.14 0.28 -0.75 4.18 3.94 1pwyE1 ILE 241 HB 0.03 0.04 0.06 -0.04 1.89 1.98 1pwyE1 ILE 241 HG12 0.14 -0.02 -0.14 -0.04 1.49 1.43 1pwyE1 ILE 241 HG13 0.31 0.02 -0.22 -0.04 1.21 1.28 1pwyE1 ILE 241 HG23 0.12 -0.03 -0.39 -0.04 0.93 0.58 1pwyE1 ILE 241 HD13 0.12 0.02 -0.21 -0.04 0.88 0.76 1pwyE1 THR 242 H 0.09 0.48 0.47 -0.55 8.28 8.77 1pwyE1 THR 242 HA 0.06 0.06 0.75 -0.75 4.39 4.51 1pwyE1 THR 242 HB 0.08 -0.02 0.19 -0.04 4.32 4.53 1pwyE1 THR 242 HG23 0.09 0.06 0.14 -0.04 1.22 1.46 1pwyE1 ASN 243 H 0.08 0.30 0.08 -0.55 8.53 8.43 1pwyE1 ASN 243 HA 0.06 0.06 0.40 -0.75 4.76 4.51 1pwyE1 ASN 243 HB2 0.07 0.07 0.18 -0.04 2.88 3.15 1pwyE1 ASN 243 HB3 0.06 0.22 0.18 -0.04 2.79 3.21 1pwyE1 ASN 243 HD21 0.25 -0.07 -0.36 -0.04 7.03 6.81 1pwyE1 ASN 243 HD22 0.11 0.32 -0.37 -0.04 7.74 7.75 1pwyE1 LYS 244 H 0.04 0.21 0.17 -0.55 8.42 8.28 1pwyE1 LYS 244 HA 0.04 -0.02 0.83 -0.75 4.32 4.42 1pwyE1 LYS 244 HB2 0.02 -0.01 0.10 -0.04 1.87 1.95 1pwyE1 LYS 244 HB3 0.02 0.19 0.06 -0.04 1.79 2.02 1pwyE1 LYS 244 HG2 0.07 -0.04 -0.16 -0.04 1.46 1.29 1pwyE1 LYS 244 HG3 0.05 -0.11 0.06 -0.04 1.46 1.41 1pwyE1 LYS 244 HD2 0.06 -0.01 0.06 -0.04 1.69 1.76 1pwyE1 LYS 244 HD3 0.03 -0.04 0.05 -0.04 1.68 1.68 1pwyE1 LYS 244 HE2 0.04 0.22 0.11 -0.04 2.99 3.32 1pwyE1 LYS 244 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1pwyE1 VAL 245 H -0.01 0.48 0.26 -0.55 8.24 8.42 1pwyE1 VAL 245 HA 0.02 0.04 0.50 -0.75 4.13 3.93 1pwyE1 VAL 245 HB -0.03 -0.02 -0.13 -0.04 2.12 1.90 1pwyE1 VAL 245 HG13 -0.03 -0.05 -0.11 -0.04 0.97 0.74 1pwyE1 VAL 245 HG23 -0.05 0.16 -0.18 -0.04 0.95 0.83 1pwyE1 ILE 246 H -0.01 0.10 0.03 -0.55 8.25 7.83 1pwyE1 ILE 246 HA -0.03 0.11 0.50 -0.75 4.18 4.01 1pwyE1 ILE 246 HB -0.03 -0.09 0.15 -0.04 1.89 1.88 1pwyE1 ILE 246 HG12 -0.01 0.00 0.06 -0.04 1.49 1.51 1pwyE1 ILE 246 HG13 -0.01 0.06 -0.08 -0.04 1.21 1.14 1pwyE1 ILE 246 HG23 -0.06 -0.04 -0.05 -0.04 0.93 0.74 1pwyE1 ILE 246 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 1pwyE1 MET 247 H -0.05 0.30 0.22 -0.55 8.47 8.38 1pwyE1 MET 247 HA -0.09 0.05 0.43 -0.75 4.52 4.16 1pwyE1 MET 247 HB2 -0.06 0.15 0.11 -0.04 2.15 2.31 1pwyE1 MET 247 HB3 -0.05 -0.01 0.03 -0.04 2.03 1.96 1pwyE1 MET 247 HG2 -0.05 0.01 0.04 -0.04 2.63 2.59 1pwyE1 MET 247 HG3 -0.06 -0.06 0.14 -0.04 2.56 2.54 1pwyE1 MET 247 HE3 -0.07 0.02 -0.14 -0.04 2.10 1.87 1pwyE1 ASP 248 H -0.11 0.18 -0.30 -0.55 8.40 7.62 1pwyE1 ASP 248 HA -0.23 0.19 0.74 -0.75 4.63 4.57 1pwyE1 ASP 248 HB2 -0.00 -0.07 0.07 -0.04 2.71 2.66 1pwyE1 ASP 248 HB3 -0.04 0.13 -0.17 -0.04 2.70 2.58 1pwyE1 TYR 249 H 0.03 0.19 0.08 -0.55 8.29 8.04 1pwyE1 TYR 249 HA 0.00 0.10 0.25 -0.75 4.56 4.16 1pwyE1 TYR 249 HB2 0.00 0.04 0.10 -0.04 3.06 3.16 1pwyE1 TYR 249 HB3 0.00 0.02 0.19 -0.04 2.98 3.15 1pwyE1 TYR 249 HD2 0.00 0.02 0.04 -0.04 7.15 7.17 1pwyE1 TYR 249 HE2 0.00 0.01 -0.01 -0.04 6.85 6.81 1pwyE1 GLU 250 H 0.02 0.13 -0.68 -0.55 8.60 7.52 1pwyE1 GLU 250 HA 0.05 0.11 0.72 -0.75 4.29 4.40 1pwyE1 GLU 250 HB2 0.02 -0.05 0.11 -0.04 2.09 2.12 1pwyE1 GLU 250 HB3 0.02 0.08 0.15 -0.04 1.99 2.19 1pwyE1 GLU 250 HG2 0.02 0.02 0.01 -0.04 2.34 2.36 1pwyE1 GLU 250 HG3 0.03 0.05 0.02 -0.04 2.34 2.39 1pwyE1 SER 251 H 0.04 0.26 -0.19 -0.55 8.46 8.03 1pwyE1 SER 251 HA 0.00 0.19 0.76 -0.75 4.49 4.69 1pwyE1 SER 251 HB2 0.03 0.03 0.15 -0.04 3.95 4.12 1pwyE1 SER 251 HB3 0.02 -0.04 0.23 -0.04 3.93 4.09 1pwyE1 LEU 252 H 0.01 0.14 0.13 -0.55 8.37 8.11 1pwyE1 LEU 252 HA 0.01 -0.01 0.30 -0.75 4.35 3.89 1pwyE1 LEU 252 HB2 0.01 0.29 0.14 -0.04 1.64 2.05 1pwyE1 LEU 252 HB3 0.01 -0.02 0.20 -0.04 1.64 1.79 1pwyE1 LEU 252 HG 0.01 0.03 -0.02 -0.04 1.64 1.61 1pwyE1 LEU 252 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 1pwyE1 LEU 252 HD23 0.02 -0.02 -0.20 -0.04 0.89 0.65 1pwyE1 GLU 253 H 0.01 -0.02 -0.72 -0.55 8.60 7.32 1pwyE1 GLU 253 HA 0.00 0.10 0.62 -0.75 4.29 4.26 1pwyE1 GLU 253 HB2 0.01 0.20 -0.09 -0.04 2.09 2.16 1pwyE1 GLU 253 HB3 0.00 -0.05 0.02 -0.04 1.99 1.92 1pwyE1 GLU 253 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 1pwyE1 GLU 253 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 1pwyE1 LYS 254 H 0.00 0.16 0.12 -0.55 8.42 8.15 1pwyE1 LYS 254 HA 0.01 0.36 1.38 -0.75 4.32 5.32 1pwyE1 LYS 254 HB2 -0.01 0.07 0.05 -0.04 1.87 1.94 1pwyE1 LYS 254 HB3 -0.01 -0.22 0.15 -0.04 1.79 1.67 1pwyE1 LYS 254 HG2 -0.01 0.04 -0.29 -0.04 1.46 1.16 1pwyE1 LYS 254 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.35 1pwyE1 LYS 254 HD2 -0.01 -0.15 0.05 -0.04 1.69 1.53 1pwyE1 LYS 254 HD3 -0.00 0.29 0.07 -0.04 1.68 2.00 1pwyE1 LYS 254 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 1pwyE1 LYS 254 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1pwyE1 ALA 255 H 0.01 0.08 0.07 -0.55 8.40 8.01 1pwyE1 ALA 255 HA 0.05 0.15 0.50 -0.75 4.34 4.29 1pwyE1 ALA 255 HB3 0.10 0.10 -0.07 -0.04 1.41 1.50 1pwyE1 ASN 256 H -0.02 0.10 0.08 -0.55 8.53 8.15 1pwyE1 ASN 256 HA -0.19 0.11 0.45 -0.75 4.76 4.37 1pwyE1 ASN 256 HB2 -0.08 -0.15 0.08 -0.04 2.88 2.69 1pwyE1 ASN 256 HB3 -0.12 0.02 0.14 -0.04 2.79 2.80 1pwyE1 ASN 256 HD21 -0.04 0.06 0.02 -0.04 7.03 7.03 1pwyE1 ASN 256 HD22 -0.08 0.04 0.03 -0.04 7.74 7.69 1pwyE1 HIS 257 H -0.22 0.16 0.16 -0.55 8.41 7.97 1pwyE1 HIS 257 HA 0.08 0.22 0.44 -0.75 4.63 4.61 1pwyE1 HIS 257 HB2 0.20 0.06 0.02 -0.04 3.26 3.51 1pwyE1 HIS 257 HB3 -0.17 -0.02 0.06 -0.04 3.20 3.02 1pwyE1 HIS 257 HD2 -0.05 -0.02 -0.17 -0.04 6.97 6.68 1pwyE1 HIS 257 HE1 0.06 0.00 -0.05 -0.04 7.75 7.71 1pwyE1 GLU 258 H -0.19 0.03 -0.02 -0.55 8.60 7.87 1pwyE1 GLU 258 HA -0.35 0.14 0.48 -0.75 4.29 3.81 1pwyE1 GLU 258 HB2 -0.11 -0.06 0.04 -0.04 2.09 1.92 1pwyE1 GLU 258 HB3 -0.10 0.09 0.06 -0.04 1.99 2.00 1pwyE1 GLU 258 HG2 -0.08 -0.12 0.09 -0.04 2.34 2.19 1pwyE1 GLU 258 HG3 -0.06 0.05 0.04 -0.04 2.34 2.33 1pwyE1 GLU 259 H -0.13 -0.14 -0.71 -0.55 8.60 7.07 1pwyE1 GLU 259 HA -0.06 0.08 0.43 -0.75 4.29 3.99 1pwyE1 GLU 259 HB2 -0.04 0.02 0.02 -0.04 2.09 2.05 1pwyE1 GLU 259 HB3 -0.05 -0.19 0.13 -0.04 1.99 1.84 1pwyE1 GLU 259 HG2 -0.01 0.03 0.11 -0.04 2.34 2.43 1pwyE1 GLU 259 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 1pwyE1 VAL 260 H -0.15 0.53 -0.85 -0.55 8.24 7.22 1pwyE1 VAL 260 HA 0.03 0.11 0.64 -0.75 4.13 4.16 1pwyE1 VAL 260 HB -0.20 0.46 0.13 -0.04 2.12 2.47 1pwyE1 VAL 260 HG13 -0.09 0.02 -0.17 -0.04 0.97 0.69 1pwyE1 VAL 260 HG23 0.12 -0.07 0.01 -0.04 0.95 0.98 1pwyE1 LEU 261 H -0.03 0.12 -0.23 -0.55 8.37 7.67 1pwyE1 LEU 261 HA -0.00 0.08 0.25 -0.75 4.35 3.92 1pwyE1 LEU 261 HB2 0.00 0.08 -0.05 -0.04 1.64 1.64 1pwyE1 LEU 261 HB3 -0.01 0.06 0.08 -0.04 1.64 1.72 1pwyE1 LEU 261 HG -0.00 0.04 -0.06 -0.04 1.64 1.57 1pwyE1 LEU 261 HD13 -0.03 -0.04 0.03 -0.04 0.93 0.86 1pwyE1 LEU 261 HD23 0.01 -0.01 -0.24 -0.04 0.89 0.60 1pwyE1 ALA 262 H 0.02 0.20 -0.85 -0.55 8.40 7.22 1pwyE1 ALA 262 HA 0.03 0.07 0.47 -0.75 4.34 4.16 1pwyE1 ALA 262 HB3 0.05 0.04 0.16 -0.04 1.41 1.61 1pwyE1 ALA 263 H 0.05 0.27 0.15 -0.55 8.40 8.32 1pwyE1 ALA 263 HA 0.05 -0.09 0.30 -0.75 4.34 3.85 1pwyE1 ALA 263 HB3 0.08 0.01 0.19 -0.04 1.41 1.65 1pwyE1 GLY 264 H 0.03 -0.09 -0.99 -0.55 8.43 6.83 1pwyE1 GLY 264 HA2 0.02 0.14 0.73 -0.51 4.01 4.40 1pwyE1 GLY 264 HA3 0.01 -0.13 0.21 -0.51 4.01 3.58 1pwyE1 LYS 265 H 0.03 0.22 -0.40 -0.55 8.42 7.71 1pwyE1 LYS 265 HA 0.02 0.17 0.89 -0.75 4.32 4.64 1pwyE1 LYS 265 HB2 0.02 0.41 0.24 -0.04 1.87 2.50 1pwyE1 LYS 265 HB3 0.03 -0.21 0.42 -0.04 1.79 1.99 1pwyE1 LYS 265 HG2 0.02 0.05 0.12 -0.04 1.46 1.61 1pwyE1 LYS 265 HG3 0.02 -0.32 0.22 -0.04 1.46 1.34 1pwyE1 LYS 265 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1pwyE1 LYS 265 HD3 0.01 0.04 0.10 -0.04 1.68 1.79 1pwyE1 LYS 265 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 1pwyE1 LYS 265 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 1pwyE1 GLN 266 H 0.03 0.18 0.24 -0.55 8.47 8.37 1pwyE1 GLN 266 HA 0.03 0.17 0.74 -0.75 4.36 4.54 1pwyE1 GLN 266 HB2 0.02 0.02 0.11 -0.04 2.15 2.27 1pwyE1 GLN 266 HB3 0.02 0.08 0.02 -0.04 2.02 2.10 1pwyE1 GLN 266 HG2 0.02 -0.08 0.10 -0.04 2.40 2.40 1pwyE1 GLN 266 HG3 0.02 0.05 -0.09 -0.04 2.39 2.33 1pwyE1 GLN 266 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 1pwyE1 GLN 266 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 1pwyE1 ALA 267 H 0.04 0.17 0.13 -0.55 8.40 8.19 1pwyE1 ALA 267 HA 0.06 0.16 0.49 -0.75 4.34 4.29 1pwyE1 ALA 267 HB3 0.04 0.08 0.07 -0.04 1.41 1.56 1pwyE1 ALA 268 H 0.04 0.22 -0.20 -0.55 8.40 7.92 1pwyE1 ALA 268 HA 0.05 0.01 0.24 -0.75 4.34 3.88 1pwyE1 ALA 268 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 1pwyE1 GLN 269 H 0.04 -0.03 -0.71 -0.55 8.47 7.22 1pwyE1 GLN 269 HA 0.04 0.00 0.32 -0.75 4.36 3.97 1pwyE1 GLN 269 HB2 0.03 0.02 0.20 -0.04 2.15 2.36 1pwyE1 GLN 269 HB3 0.03 0.01 0.03 -0.04 2.02 2.05 1pwyE1 GLN 269 HG2 0.03 0.09 0.07 -0.04 2.40 2.55 1pwyE1 GLN 269 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 1pwyE1 GLN 269 HE21 0.02 -0.04 -0.09 -0.04 6.97 6.82 1pwyE1 GLN 269 HE22 0.02 0.07 -0.04 -0.04 7.69 7.70 1pwyE1 LYS 270 H 0.06 0.58 -0.10 -0.55 8.42 8.41 1pwyE1 LYS 270 HA 0.08 0.02 0.45 -0.75 4.32 4.12 1pwyE1 LYS 270 HB2 0.08 -0.01 0.15 -0.04 1.87 2.05 1pwyE1 LYS 270 HB3 0.11 0.12 0.25 -0.04 1.79 2.23 1pwyE1 LYS 270 HG2 0.26 0.02 0.01 -0.04 1.46 1.71 1pwyE1 LYS 270 HG3 0.32 -0.02 -0.22 -0.04 1.46 1.50 1pwyE1 LYS 270 HD2 -0.06 0.05 0.01 -0.04 1.69 1.64 1pwyE1 LYS 270 HD3 0.10 -0.10 0.11 -0.04 1.68 1.74 1pwyE1 LYS 270 HE2 0.02 -0.03 0.06 -0.04 2.99 2.99 1pwyE1 LYS 270 HE3 -0.03 0.03 0.03 -0.04 2.99 2.98 1pwyE1 LEU 271 H 0.10 0.52 -0.11 -0.55 8.37 8.32 1pwyE1 LEU 271 HA 0.19 0.05 0.35 -0.75 4.35 4.19 1pwyE1 LEU 271 HB2 0.06 0.01 0.01 -0.04 1.64 1.68 1pwyE1 LEU 271 HB3 0.06 0.09 0.04 -0.04 1.64 1.78 1pwyE1 LEU 271 HG 0.00 0.01 -0.25 -0.04 1.64 1.35 1pwyE1 LEU 271 HD13 -0.22 -0.01 -0.04 -0.04 0.93 0.62 1pwyE1 LEU 271 HD23 0.08 -0.03 -0.12 -0.04 0.89 0.78 1pwyE1 GLU 272 H 0.06 0.44 -0.31 -0.55 8.60 8.25 1pwyE1 GLU 272 HA 0.02 0.02 0.46 -0.75 4.29 4.03 1pwyE1 GLU 272 HB2 0.04 0.11 0.15 -0.04 2.09 2.35 1pwyE1 GLU 272 HB3 0.03 -0.04 -0.06 -0.04 1.99 1.88 1pwyE1 GLU 272 HG2 0.03 -0.06 0.00 -0.04 2.34 2.27 1pwyE1 GLU 272 HG3 0.04 0.27 0.05 -0.04 2.34 2.65 1pwyE1 GLN 273 H 0.07 0.62 0.01 -0.55 8.47 8.62 1pwyE1 GLN 273 HA 0.05 0.01 0.40 -0.75 4.36 4.07 1pwyE1 GLN 273 HB2 0.05 -0.01 0.04 -0.04 2.15 2.19 1pwyE1 GLN 273 HB3 0.04 -0.01 0.13 -0.04 2.02 2.14 1pwyE1 GLN 273 HG2 0.07 0.41 0.35 -0.04 2.40 3.19 1pwyE1 GLN 273 HG3 0.12 0.02 0.21 -0.04 2.39 2.70 1pwyE1 GLN 273 HE21 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1pwyE1 GLN 273 HE22 0.03 0.02 -0.12 -0.04 7.69 7.58 1pwyE1 PHE 274 H 0.23 0.56 -0.19 -0.55 8.34 8.39 1pwyE1 PHE 274 HA 0.04 -0.00 0.27 -0.75 4.62 4.17 1pwyE1 PHE 274 HB2 0.18 0.06 0.09 -0.04 3.15 3.44 1pwyE1 PHE 274 HB3 -0.02 0.03 0.11 -0.04 3.06 3.13 1pwyE1 PHE 274 HD2 -0.10 -0.05 -0.01 -0.04 7.28 7.08 1pwyE1 PHE 274 HE2 -0.18 -0.03 -0.10 -0.04 7.38 7.02 1pwyE1 PHE 274 HZ 0.22 0.05 -0.09 -0.04 7.32 7.45 1pwyE1 VAL 275 H -0.03 0.43 -0.45 -0.55 8.24 7.63 1pwyE1 VAL 275 HA -0.22 0.01 0.39 -0.75 4.13 3.56 1pwyE1 VAL 275 HB -0.03 0.10 0.11 -0.04 2.12 2.26 1pwyE1 VAL 275 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.75 1pwyE1 VAL 275 HG23 -0.12 0.09 -0.02 -0.04 0.95 0.85 1pwyE1 SER 276 H 0.03 0.50 -0.10 -0.55 8.46 8.35 1pwyE1 SER 276 HA 0.04 -0.01 0.38 -0.75 4.49 4.14 1pwyE1 SER 276 HB2 0.05 0.13 0.28 -0.04 3.95 4.37 1pwyE1 SER 276 HB3 0.04 -0.05 0.03 -0.04 3.93 3.91 1pwyE1 ILE 277 H 0.08 0.63 -0.01 -0.55 8.25 8.40 1pwyE1 ILE 277 HA 0.06 0.01 0.31 -0.75 4.18 3.81 1pwyE1 ILE 277 HB 0.19 0.12 0.07 -0.04 1.89 2.23 1pwyE1 ILE 277 HG12 0.05 -0.04 0.00 -0.04 1.49 1.47 1pwyE1 ILE 277 HG13 0.08 0.06 0.04 -0.04 1.21 1.34 1pwyE1 ILE 277 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.84 1pwyE1 ILE 277 HD13 0.10 -0.02 -0.12 -0.04 0.88 0.79 1pwyE1 LEU 278 H 0.07 0.44 -0.32 -0.55 8.37 8.01 1pwyE1 LEU 278 HA 0.08 -0.03 0.39 -0.75 4.35 4.03 1pwyE1 LEU 278 HB2 0.02 0.12 0.11 -0.04 1.64 1.84 1pwyE1 LEU 278 HB3 0.09 -0.05 0.03 -0.04 1.64 1.67 1pwyE1 LEU 278 HG 0.10 0.07 0.05 -0.04 1.64 1.82 1pwyE1 LEU 278 HD13 -0.31 -0.03 -0.09 -0.04 0.93 0.47 1pwyE1 LEU 278 HD23 0.12 -0.04 0.10 -0.04 0.89 1.03 1pwyE1 MET 279 H 0.07 0.55 -0.71 -0.55 8.47 7.84 1pwyE1 MET 279 HA 0.10 -0.07 0.29 -0.75 4.52 4.09 1pwyE1 MET 279 HB2 0.06 0.19 0.04 -0.04 2.15 2.40 1pwyE1 MET 279 HB3 0.07 0.08 -0.18 -0.04 2.03 1.95 1pwyE1 MET 279 HG2 0.06 0.08 0.01 -0.04 2.63 2.74 1pwyE1 MET 279 HG3 0.06 -0.16 -0.28 -0.04 2.56 2.14 1pwyE1 MET 279 HE3 0.11 -0.02 -0.18 -0.04 2.10 1.97 1pwyE1 ALA 280 H 0.05 0.49 -0.21 -0.55 8.40 8.19 1pwyE1 ALA 280 HA 0.03 0.11 0.44 -0.75 4.34 4.17 1pwyE1 ALA 280 HB3 0.04 -0.03 0.11 -0.04 1.41 1.49 1pwyE1 SER 281 H 0.03 0.18 -0.23 -0.55 8.46 7.90 1pwyE1 SER 281 HA 0.00 0.01 0.46 -0.75 4.49 4.21 1pwyE1 SER 281 HB2 -0.04 0.11 0.10 -0.04 3.95 4.07 1pwyE1 SER 281 HB3 -0.05 -0.10 0.10 -0.04 3.93 3.84 1pwyE1 ILE 282 H 0.03 0.31 -0.41 -0.55 8.25 7.62 1pwyE1 ILE 282 HA -0.02 -0.03 0.54 -0.75 4.18 3.92 1pwyE1 ILE 282 HB 0.08 0.19 0.12 -0.04 1.89 2.23 1pwyE1 ILE 282 HG12 0.18 -0.08 -0.06 -0.04 1.49 1.49 1pwyE1 ILE 282 HG13 0.13 0.12 -0.06 -0.04 1.21 1.35 1pwyE1 ILE 282 HG23 0.08 0.02 -0.14 -0.04 0.93 0.86 1pwyE1 ILE 282 HD13 0.26 -0.04 -0.11 -0.04 0.88 0.96 1pwyE1 PRO 283 HA 0.01 0.01 0.42 -0.51 4.44 4.37 1pwyE1 PRO 283 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 1pwyE1 PRO 283 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1pwyE1 PRO 283 HG2 -0.00 -0.07 0.10 -0.04 2.03 2.01 1pwyE1 PRO 283 HG3 -0.01 0.04 0.11 -0.04 2.03 2.14 1pwyE1 PRO 283 HD2 0.01 -0.00 0.22 -0.04 3.68 3.86 1pwyE1 PRO 283 HD3 -0.03 0.37 0.38 -0.04 3.65 4.33 1pwyE1 LEU 284 H 0.02 0.06 0.21 -0.55 8.37 8.12 1pwyE1 LEU 284 HA 0.03 0.26 0.81 -0.75 4.35 4.70 1pwyE1 LEU 284 HB2 0.02 -0.14 0.13 -0.04 1.64 1.61 1pwyE1 LEU 284 HB3 0.02 -0.13 0.15 -0.04 1.64 1.65 1pwyE1 LEU 284 HG 0.03 0.22 0.02 -0.04 1.64 1.87 1pwyE1 LEU 284 HD13 0.02 -0.00 0.07 -0.04 0.93 0.98 1pwyE1 LEU 284 HD23 0.03 -0.01 0.07 -0.04 0.89 0.93 1pwyE1 PRO 285 HA 0.02 0.14 0.49 -0.51 4.44 4.58 1pwyE1 PRO 285 HB2 0.02 0.03 0.07 -0.04 2.28 2.37 1pwyE1 PRO 285 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 1pwyE1 PRO 285 HG2 0.03 -0.01 0.01 -0.04 2.03 2.02 1pwyE1 PRO 285 HG3 0.04 0.11 0.08 -0.04 2.03 2.21 1pwyE1 PRO 285 HD2 0.03 0.04 0.26 -0.04 3.68 3.98 1pwyE1 PRO 285 HD3 0.04 0.21 0.21 -0.04 3.65 4.07 1pwyE1 ASP 286 H 0.02 0.04 -0.25 -0.55 8.40 7.66 1pwyE1 ASP 286 HA 0.01 0.08 0.42 -0.75 4.63 4.39 1pwyE1 ASP 286 HB2 0.02 -0.03 0.05 -0.04 2.71 2.70 1pwyE1 ASP 286 HB3 0.01 -0.00 -0.18 -0.04 2.70 2.48 1pwyE1 LYS 287 H 0.01 0.09 -0.16 -0.55 8.42 7.81 1pwyE1 LYS 287 HA 0.01 0.08 0.29 -0.75 4.32 3.94 1pwyE1 LYS 287 HB2 0.01 0.13 -0.13 -0.04 1.87 1.83 1pwyE1 LYS 287 HB3 0.01 -0.07 0.55 -0.04 1.79 2.23 1pwyE1 LYS 287 HG2 0.01 -0.21 0.01 -0.04 1.46 1.22 1pwyE1 LYS 287 HG3 0.01 0.05 0.02 -0.04 1.46 1.50 1pwyE1 LYS 287 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1pwyE1 LYS 287 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1pwyE1 LYS 287 HE2 0.01 0.11 -0.03 -0.04 2.99 3.04 1pwyE1 LYS 287 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1pwyE1 ALA 288 H 0.01 0.23 0.03 -0.55 8.40 8.11 1pwyE1 ALA 288 HA 0.00 -0.01 0.25 -0.75 4.34 3.83 1pwyE1 ALA 288 HB3 0.01 0.05 0.06 -0.04 1.41 1.48 1pwyE1 SER 289 H 0.01 0.04 -0.11 -0.55 8.46 7.85 1pwyE1 SER 289 HA 0.00 0.03 0.14 -0.75 4.49 3.90 1pwyE1 SER 289 HB2 0.00 0.14 -0.25 -0.04 3.95 3.80 1pwyE1 SER 289 HB3 0.00 0.01 0.10 -0.04 3.93 4.01