============================================================================= 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 13 0.840 -8.151 55.370 -19.987 -99.200 -91.000 PHE 16 1.000 -2.018 52.046 -8.987 -99.200 -91.000 PHE 23 1.000 -9.950 57.922 -15.861 -99.200 -91.000 HIS 24 0.900 -8.107 65.328 -14.393 -99.200 -91.000 HIS 25 0.900 -12.361 59.141 -21.126 -99.200 -91.000 HIS 26 0.900 -12.252 61.245 -25.201 -99.200 -91.000 HIS 32 0.900 -8.993 58.774 -8.129 -99.200 -91.000 HIS 47 0.900 -20.348 65.645 -19.743 -99.200 -91.000 HIS 55 0.900 -14.147 46.090 -15.976 -99.200 -91.000 TYR 62 0.840 -0.716 45.484 -10.992 -99.200 -91.000 HIS 65 0.900 -3.971 47.568 -19.369 -99.200 -91.000 TYR 74 0.840 4.362 40.518 -23.842 -99.200 -91.000 PHE 106 1.000 0.787 35.517 -14.195 -99.200 -91.000 TYR 120 0.840 18.910 36.380 -4.977 -99.200 -91.000 HIS 125 0.900 14.014 53.261 -11.962 -99.200 -91.000 HIS 126 0.900 15.617 47.824 -14.726 -99.200 -91.000 PHE 137 1.000 -2.955 42.420 -8.911 -99.200 -91.000 TRP 138 1.040 1.339 38.632 -3.301 -99.200 -91.000 TRP6 138 1.020 -0.362 36.981 -3.365 -99.200 -91.000 PHE 145 1.000 10.224 42.028 -3.887 -99.200 -91.000 HIS 146 0.900 17.369 37.826 -1.378 -99.200 -91.000 TYR 160 0.840 15.948 28.504 -3.134 -99.200 -91.000 TRP 171 1.040 25.017 32.643 -21.356 -99.200 -91.000 TRP6 171 1.020 23.192 32.881 -22.856 -99.200 -91.000 PHE 186 1.000 10.571 19.615 -14.436 -99.200 -91.000 TYR 190 0.840 9.553 35.730 -21.411 -99.200 -91.000 HIS 207 0.900 26.493 24.832 -15.805 -99.200 -91.000 PHE 209 1.000 20.106 22.916 -14.327 -99.200 -91.000 TRP 219 1.040 -2.545 31.909 -23.739 -99.200 -91.000 TRP6 219 1.020 -3.203 33.091 -21.788 -99.200 -91.000 TRP 222 1.040 -10.764 32.379 -32.647 -99.200 -91.000 TRP6 222 1.020 -12.177 31.639 -34.400 -99.200 -91.000 HIS 230 0.900 -12.236 38.424 -37.648 -99.200 -91.000 PHE 233 1.000 -9.714 40.724 -39.789 -99.200 -91.000 HIS 238 0.900 8.924 34.719 -30.193 -99.200 -91.000 PHE 241 1.000 11.717 30.766 -29.631 -99.200 -91.000 TRP 248 1.040 22.037 15.641 -15.113 -99.200 -91.000 TRP6 248 1.020 24.358 15.297 -15.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pwyA1 GLY 5 HA2 -0.07 0.11 0.30 -0.51 4.01 3.84 2pwyA1 GLY 5 HA3 -0.10 -0.10 0.19 -0.51 4.01 3.49 2pwyA1 PRO 6 HA -0.18 0.06 0.55 -0.51 4.44 4.36 2pwyA1 PRO 6 HB2 -0.48 0.01 0.02 -0.04 2.28 1.79 2pwyA1 PRO 6 HB3 -0.98 -0.06 0.06 -0.04 2.02 1.00 2pwyA1 PRO 6 HG2 0.02 -0.04 -0.01 -0.04 2.03 1.95 2pwyA1 PRO 6 HG3 0.10 -0.02 -0.00 -0.04 2.03 2.06 2pwyA1 PRO 6 HD2 -0.09 0.04 0.22 -0.04 3.68 3.81 2pwyA1 PRO 6 HD3 0.08 0.37 0.24 -0.04 3.65 4.31 2pwyA1 LEU 7 H -0.23 0.63 0.46 -0.55 8.37 8.69 2pwyA1 LEU 7 HA -0.08 0.33 1.09 -0.75 4.35 4.94 2pwyA1 LEU 7 HB2 -0.18 -0.12 0.08 -0.04 1.64 1.38 2pwyA1 LEU 7 HB3 -0.13 -0.04 0.04 -0.04 1.64 1.47 2pwyA1 LEU 7 HG -0.11 0.08 -0.10 -0.04 1.64 1.47 2pwyA1 LEU 7 HD13 -0.14 -0.04 -0.16 -0.04 0.93 0.55 2pwyA1 LEU 7 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.70 2pwyA1 LEU 8 H -0.01 0.66 0.27 -0.55 8.37 8.74 2pwyA1 LEU 8 HA -0.07 0.29 0.96 -0.75 4.35 4.78 2pwyA1 LEU 8 HB2 -0.01 -0.01 -0.10 -0.04 1.64 1.49 2pwyA1 LEU 8 HB3 0.04 -0.07 -0.03 -0.04 1.64 1.54 2pwyA1 LEU 8 HG -0.08 0.09 -0.24 -0.04 1.64 1.36 2pwyA1 LEU 8 HD13 -0.29 0.01 -0.27 -0.04 0.93 0.34 2pwyA1 LEU 8 HD23 -0.11 -0.03 -0.14 -0.04 0.89 0.56 2pwyA1 LEU 9 H -0.05 0.68 0.30 -0.55 8.37 8.76 2pwyA1 LEU 9 HA -0.05 0.41 0.98 -0.75 4.35 4.94 2pwyA1 LEU 9 HB2 -0.23 -0.07 0.04 -0.04 1.64 1.34 2pwyA1 LEU 9 HB3 -0.26 -0.01 -0.05 -0.04 1.64 1.28 2pwyA1 LEU 9 HG -0.37 0.03 -0.14 -0.04 1.64 1.12 2pwyA1 LEU 9 HD13 -1.21 -0.02 -0.14 -0.04 0.93 -0.48 2pwyA1 LEU 9 HD23 -0.24 0.01 -0.24 -0.04 0.89 0.38 2pwyA1 LYS 10 H 0.07 0.58 0.30 -0.55 8.42 8.81 2pwyA1 LYS 10 HA 0.14 0.42 0.92 -0.75 4.32 5.04 2pwyA1 LYS 10 HB2 0.16 -0.04 0.08 -0.04 1.87 2.03 2pwyA1 LYS 10 HB3 0.08 0.05 -0.03 -0.04 1.79 1.85 2pwyA1 LYS 10 HG2 -0.00 0.05 -0.15 -0.04 1.46 1.32 2pwyA1 LYS 10 HG3 0.06 -0.03 -0.33 -0.04 1.46 1.12 2pwyA1 LYS 10 HD2 0.01 0.03 -0.08 -0.04 1.69 1.61 2pwyA1 LYS 10 HD3 -0.06 -0.03 -0.10 -0.04 1.68 1.44 2pwyA1 LYS 10 HE2 -0.43 -0.01 -0.12 -0.04 2.99 2.39 2pwyA1 LYS 10 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 2pwyA1 ASP 11 H 0.22 0.37 0.16 -0.55 8.40 8.60 2pwyA1 ASP 11 HA 0.04 0.38 0.94 -0.75 4.63 5.23 2pwyA1 ASP 11 HB2 0.14 -0.10 0.18 -0.04 2.71 2.89 2pwyA1 ASP 11 HB3 0.12 0.06 0.02 -0.04 2.70 2.86 2pwyA1 ARG 12 H 0.09 0.10 0.22 -0.55 8.46 8.31 2pwyA1 ARG 12 HA 0.06 0.18 0.43 -0.75 4.34 4.26 2pwyA1 LYS 13 H 0.15 -0.02 -0.18 -0.55 8.42 7.82 2pwyA1 LYS 13 HA 0.08 0.19 0.58 -0.75 4.32 4.42 2pwyA1 GLY 14 H 0.10 0.35 -0.51 -0.55 8.43 7.83 2pwyA1 GLY 14 HA2 0.06 0.11 0.23 -0.51 4.01 3.90 2pwyA1 GLY 14 HA3 0.05 0.11 0.50 -0.51 4.01 4.17 2pwyA1 ARG 15 H 0.12 -0.09 -0.24 -0.55 8.46 7.69 2pwyA1 ARG 15 HA -0.03 0.11 0.55 -0.75 4.34 4.21 2pwyA1 ALA 16 H -0.19 0.15 0.22 -0.55 8.40 8.03 2pwyA1 ALA 16 HA -0.11 0.41 1.07 -0.75 4.34 4.96 2pwyA1 ALA 16 HB3 -0.32 -0.00 0.00 -0.04 1.41 1.05 2pwyA1 TYR 17 H 0.02 0.60 0.31 -0.55 8.29 8.66 2pwyA1 TYR 17 HA 0.06 0.15 0.92 -0.75 4.56 4.93 2pwyA1 TYR 17 HB2 -0.06 -0.07 0.02 -0.04 3.06 2.91 2pwyA1 TYR 17 HB3 0.28 0.05 -0.05 -0.04 2.98 3.21 2pwyA1 TYR 17 HD2 0.19 0.09 -0.14 -0.04 7.15 7.25 2pwyA1 TYR 17 HE2 0.23 -0.05 -0.12 -0.04 6.85 6.87 2pwyA1 LEU 18 H 0.11 0.20 0.15 -0.55 8.37 8.28 2pwyA1 LEU 18 HA -0.07 0.28 0.90 -0.75 4.35 4.70 2pwyA1 LEU 18 HB2 0.05 -0.02 0.01 -0.04 1.64 1.64 2pwyA1 LEU 18 HB3 0.10 -0.02 0.09 -0.04 1.64 1.77 2pwyA1 LEU 18 HG -0.35 0.02 -0.13 -0.04 1.64 1.14 2pwyA1 LEU 18 HD13 0.06 0.05 -0.13 -0.04 0.93 0.88 2pwyA1 LEU 18 HD23 0.16 -0.02 -0.16 -0.04 0.89 0.84 2pwyA1 VAL 19 H -0.20 0.83 0.36 -0.55 8.24 8.68 2pwyA1 VAL 19 HA 0.06 0.11 0.88 -0.75 4.13 4.42 2pwyA1 VAL 19 HB -0.23 0.01 0.01 -0.04 2.12 1.87 2pwyA1 VAL 19 HG13 -0.31 -0.02 -0.23 -0.04 0.97 0.37 2pwyA1 VAL 19 HG23 -0.14 0.01 -0.31 -0.04 0.95 0.46 2pwyA1 PHE 20 H 0.28 0.17 0.06 -0.55 8.34 8.29 2pwyA1 PHE 20 HA 0.02 0.24 0.85 -0.75 4.62 4.97 2pwyA1 PHE 20 HB2 0.08 -0.08 0.17 -0.04 3.15 3.28 2pwyA1 PHE 20 HB3 0.06 0.10 0.05 -0.04 3.06 3.23 2pwyA1 PHE 20 HD2 0.09 0.04 -0.02 -0.04 7.28 7.35 2pwyA1 PHE 20 HE2 0.17 0.04 -0.06 -0.04 7.38 7.49 2pwyA1 PHE 20 HZ 0.24 -0.02 -0.05 -0.04 7.32 7.45 2pwyA1 PRO 21 HA -0.20 -0.09 0.22 -0.51 4.44 3.87 2pwyA1 PRO 21 HB2 0.01 0.04 -0.08 -0.04 2.28 2.21 2pwyA1 PRO 21 HB3 -0.09 -0.06 -0.01 -0.04 2.02 1.82 2pwyA1 PRO 21 HG2 -0.07 0.16 0.01 -0.04 2.03 2.09 2pwyA1 PRO 21 HG3 -0.17 -0.03 -0.04 -0.04 2.03 1.75 2pwyA1 PRO 21 HD2 0.01 0.23 0.10 -0.04 3.68 3.98 2pwyA1 PRO 21 HD3 -0.11 0.29 0.21 -0.04 3.65 3.99 2pwyA1 LYS 22 H 0.71 0.13 0.19 -0.55 8.42 8.90 2pwyA1 LYS 22 HA 0.11 0.15 0.55 -0.75 4.32 4.38 2pwyA1 LYS 22 HB2 0.08 0.02 0.09 -0.04 1.87 2.02 2pwyA1 LYS 22 HB3 0.14 0.18 -0.09 -0.04 1.79 1.98 2pwyA1 LYS 22 HG2 0.16 -0.13 0.05 -0.04 1.46 1.50 2pwyA1 LYS 22 HG3 0.03 0.02 -0.22 -0.04 1.46 1.24 2pwyA1 LYS 22 HD2 0.07 0.03 -0.04 -0.04 1.69 1.71 2pwyA1 LYS 22 HD3 0.14 0.08 -0.03 -0.04 1.68 1.82 2pwyA1 LYS 22 HE2 -0.02 -0.14 -0.02 -0.04 2.99 2.77 2pwyA1 LYS 22 HE3 0.02 0.04 -0.08 -0.04 2.99 2.92 2pwyA1 GLU 23 H 0.05 0.21 0.11 -0.55 8.60 8.42 2pwyA1 GLU 23 HA 0.04 -0.02 0.58 -0.75 4.29 4.14 2pwyA1 GLU 23 HB2 0.03 0.05 0.13 -0.04 2.09 2.25 2pwyA1 GLU 23 HB3 0.02 0.04 0.10 -0.04 1.99 2.11 2pwyA1 GLU 23 HG2 0.01 0.00 -0.04 -0.04 2.34 2.27 2pwyA1 GLU 23 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 2pwyA1 GLY 24 H -0.00 0.08 0.23 -0.55 8.43 8.20 2pwyA1 GLY 24 HA2 -0.03 -0.01 0.37 -0.51 4.01 3.84 2pwyA1 GLY 24 HA3 -0.02 0.15 0.61 -0.51 4.01 4.24 2pwyA1 GLY 25 H -0.09 0.42 -0.34 -0.55 8.43 7.87 2pwyA1 GLY 25 HA2 -0.26 0.10 0.50 -0.51 4.01 3.85 2pwyA1 GLY 25 HA3 -0.70 0.05 0.31 -0.51 4.01 3.16 2pwyA1 VAL 26 H -0.32 0.28 0.17 -0.55 8.24 7.82 2pwyA1 VAL 26 HA -0.13 0.09 0.88 -0.75 4.13 4.20 2pwyA1 VAL 26 HB -0.22 -0.00 0.02 -0.04 2.12 1.88 2pwyA1 VAL 26 HG13 -0.41 -0.02 -0.37 -0.04 0.97 0.13 2pwyA1 VAL 26 HG23 -0.09 0.02 -0.25 -0.04 0.95 0.60 2pwyA1 PHE 27 H 0.19 0.72 0.20 -0.55 8.34 8.90 2pwyA1 PHE 27 HA 0.06 0.11 0.79 -0.75 4.62 4.82 2pwyA1 PHE 27 HB2 0.07 -0.01 -0.00 -0.04 3.15 3.17 2pwyA1 PHE 27 HB3 -0.01 0.03 0.13 -0.04 3.06 3.17 2pwyA1 PHE 27 HD2 -0.03 -0.02 -0.11 -0.04 7.28 7.07 2pwyA1 PHE 27 HE2 -0.22 -0.03 -0.15 -0.04 7.38 6.94 2pwyA1 PHE 27 HZ -1.32 -0.04 -0.13 -0.04 7.32 5.79 2pwyA1 HIS 28 H -0.32 0.21 0.14 -0.55 8.41 7.89 2pwyA1 HIS 28 HA -0.18 0.06 0.74 -0.75 4.63 4.51 2pwyA1 HIS 28 HB2 -0.18 0.02 0.08 -0.04 3.26 3.14 2pwyA1 HIS 28 HB3 -0.13 -0.01 -0.03 -0.04 3.20 2.99 2pwyA1 HIS 28 HD2 -0.03 0.05 0.03 -0.04 6.97 6.98 2pwyA1 HIS 28 HE1 -0.02 0.00 -0.07 -0.04 7.75 7.62 2pwyA1 HIS 29 H -0.03 0.26 0.02 -0.55 8.41 8.11 2pwyA1 HIS 29 HA -0.18 0.11 0.58 -0.75 4.63 4.39 2pwyA1 HIS 29 HB2 -0.46 0.11 -0.43 -0.04 3.26 2.44 2pwyA1 HIS 29 HB3 -0.08 0.25 -0.18 -0.04 3.20 3.14 2pwyA1 HIS 29 HD2 -0.29 0.10 -0.05 -0.04 6.97 6.68 2pwyA1 HIS 29 HE1 -0.09 0.01 -0.02 -0.04 7.75 7.60 2pwyA1 HIS 30 H -0.40 0.19 0.09 -0.55 8.41 7.74 2pwyA1 HIS 30 HA -0.06 0.09 0.20 -0.75 4.63 4.11 2pwyA1 HIS 30 HB2 -0.06 0.05 0.09 -0.04 3.26 3.30 2pwyA1 HIS 30 HB3 -0.15 0.02 0.10 -0.04 3.20 3.12 2pwyA1 HIS 30 HD2 0.01 0.03 -0.10 -0.04 6.97 6.85 2pwyA1 HIS 30 HE1 0.09 -0.02 0.00 -0.04 7.75 7.77 2pwyA1 LYS 31 H -0.08 0.06 -0.28 -0.55 8.42 7.56 2pwyA1 LYS 31 HA -0.01 0.24 0.91 -0.75 4.32 4.71 2pwyA1 LYS 31 HB2 -0.08 -0.06 0.06 -0.04 1.87 1.75 2pwyA1 LYS 31 HB3 0.02 0.07 0.22 -0.04 1.79 2.07 2pwyA1 LYS 31 HG2 -0.05 0.05 -0.07 -0.04 1.46 1.35 2pwyA1 LYS 31 HG3 -0.48 -0.08 -0.10 -0.04 1.46 0.77 2pwyA1 LYS 31 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2pwyA1 LYS 31 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 2pwyA1 LYS 31 HE2 0.13 -0.08 -0.01 -0.04 2.99 2.99 2pwyA1 LYS 31 HE3 0.08 0.11 0.03 -0.04 2.99 3.16 2pwyA1 GLY 32 H 0.10 0.45 -0.38 -0.55 8.43 8.05 2pwyA1 GLY 32 HA2 0.18 -0.05 0.33 -0.51 4.01 3.96 2pwyA1 GLY 32 HA3 0.15 0.15 0.89 -0.51 4.01 4.69 2pwyA1 SER 33 H 0.07 0.07 0.15 -0.55 8.46 8.21 2pwyA1 SER 33 HA -0.02 0.21 0.81 -0.75 4.49 4.73 2pwyA1 SER 33 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 2pwyA1 SER 33 HB3 -0.16 0.04 -0.06 -0.04 3.93 3.71 2pwyA1 VAL 34 H 0.04 0.61 0.26 -0.55 8.24 8.59 2pwyA1 VAL 34 HA 0.01 0.22 0.88 -0.75 4.13 4.49 2pwyA1 VAL 34 HB 0.14 -0.07 0.01 -0.04 2.12 2.15 2pwyA1 VAL 34 HG13 0.00 0.05 -0.16 -0.04 0.97 0.83 2pwyA1 VAL 34 HG23 0.02 0.04 -0.33 -0.04 0.95 0.65 2pwyA1 PRO 35 HA -0.01 0.21 0.67 -0.51 4.44 4.80 2pwyA1 PRO 35 HB2 0.01 -0.19 0.05 -0.04 2.28 2.11 2pwyA1 PRO 35 HB3 -0.01 0.10 0.14 -0.04 2.02 2.21 2pwyA1 PRO 35 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 2pwyA1 PRO 35 HG3 -0.01 0.09 0.07 -0.04 2.03 2.14 2pwyA1 PRO 35 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 2pwyA1 PRO 35 HD3 -0.00 0.24 0.16 -0.04 3.65 4.00 2pwyA1 HIS 36 H 0.05 0.80 0.25 -0.55 8.41 8.97 2pwyA1 HIS 36 HA -0.01 0.08 0.37 -0.75 4.63 4.32 2pwyA1 HIS 36 HB2 0.02 0.12 0.19 -0.04 3.26 3.54 2pwyA1 HIS 36 HB3 0.01 -0.01 0.00 -0.04 3.20 3.16 2pwyA1 HIS 36 HD2 0.06 0.00 -0.24 -0.04 6.97 6.75 2pwyA1 HIS 36 HE1 0.11 0.16 -0.08 -0.04 7.75 7.90 2pwyA1 GLU 37 H 0.07 0.09 -0.21 -0.55 8.60 8.00 2pwyA1 GLU 37 HA 0.03 0.09 0.36 -0.75 4.29 4.01 2pwyA1 GLU 37 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 2pwyA1 GLU 37 HB3 0.01 0.08 -0.02 -0.04 1.99 2.01 2pwyA1 GLU 37 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 2pwyA1 GLU 37 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 2pwyA1 ALA 38 H 0.02 0.28 -0.33 -0.55 8.40 7.82 2pwyA1 ALA 38 HA -0.01 0.06 0.36 -0.75 4.34 3.99 2pwyA1 ALA 38 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 2pwyA1 LEU 39 H -0.01 0.26 -0.33 -0.55 8.37 7.75 2pwyA1 LEU 39 HA -0.08 0.06 0.33 -0.75 4.35 3.90 2pwyA1 LEU 39 HB2 -0.09 0.14 0.09 -0.04 1.64 1.74 2pwyA1 LEU 39 HB3 -0.14 0.00 -0.09 -0.04 1.64 1.37 2pwyA1 LEU 39 HG -0.02 0.07 -0.10 -0.04 1.64 1.54 2pwyA1 LEU 39 HD13 -0.20 -0.02 -0.11 -0.04 0.93 0.56 2pwyA1 LEU 39 HD23 -0.15 -0.00 -0.16 -0.04 0.89 0.53 2pwyA1 LEU 40 H -0.03 0.42 -0.11 -0.55 8.37 8.11 2pwyA1 LEU 40 HA -0.05 0.07 0.38 -0.75 4.35 4.00 2pwyA1 LEU 40 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 2pwyA1 LEU 40 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.58 2pwyA1 LEU 40 HG -0.03 0.04 -0.01 -0.04 1.64 1.60 2pwyA1 LEU 40 HD13 0.02 -0.05 -0.17 -0.04 0.93 0.69 2pwyA1 LEU 40 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.78 2pwyA1 GLU 41 H -0.02 0.46 -0.24 -0.55 8.60 8.25 2pwyA1 GLU 41 HA -0.02 0.02 0.40 -0.75 4.29 3.93 2pwyA1 GLU 41 HB2 -0.02 0.03 0.15 -0.04 2.09 2.21 2pwyA1 GLU 41 HB3 -0.02 -0.03 -0.01 -0.04 1.99 1.88 2pwyA1 GLU 41 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.26 2pwyA1 GLU 41 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.25 2pwyA1 ALA 42 H -0.05 0.43 -0.22 -0.55 8.40 8.01 2pwyA1 ALA 42 HA -0.05 -0.03 0.45 -0.75 4.34 3.96 2pwyA1 ALA 42 HB3 -0.07 -0.04 -0.01 -0.04 1.41 1.25 2pwyA1 GLY 43 H -0.07 0.44 -0.23 -0.55 8.43 8.03 2pwyA1 GLY 43 HA2 -0.06 0.01 0.27 -0.51 4.01 3.72 2pwyA1 GLY 43 HA3 -0.05 0.11 0.34 -0.51 4.01 3.89 2pwyA1 PRO 44 HA -0.10 0.07 0.23 -0.51 4.44 4.14 2pwyA1 PRO 44 HB2 -0.03 0.04 0.10 -0.04 2.28 2.36 2pwyA1 PRO 44 HB3 -0.01 -0.23 0.12 -0.04 2.02 1.86 2pwyA1 PRO 44 HG2 -0.04 0.06 0.06 -0.04 2.03 2.07 2pwyA1 PRO 44 HG3 -0.04 0.06 -0.10 -0.04 2.03 1.91 2pwyA1 PRO 44 HD2 -0.04 0.12 0.17 -0.04 3.68 3.89 2pwyA1 PRO 44 HD3 -0.06 0.13 0.11 -0.04 3.65 3.79 2pwyA1 GLY 45 H -0.17 0.69 0.42 -0.55 8.43 8.83 2pwyA1 GLY 45 HA2 -0.05 -0.08 0.42 -0.51 4.01 3.79 2pwyA1 GLY 45 HA3 -0.04 0.09 0.72 -0.51 4.01 4.27 2pwyA1 GLY 46 H -0.11 0.54 -0.22 -0.55 8.43 8.09 2pwyA1 GLY 46 HA2 -0.07 0.05 0.65 -0.51 4.01 4.13 2pwyA1 GLY 46 HA3 -0.08 0.22 0.25 -0.51 4.01 3.89 2pwyA1 VAL 47 H -0.07 0.24 0.23 -0.55 8.24 8.09 2pwyA1 VAL 47 HA -0.10 0.27 0.95 -0.75 4.13 4.49 2pwyA1 VAL 47 HB -0.06 -0.04 -0.11 -0.04 2.12 1.87 2pwyA1 VAL 47 HG13 -0.06 -0.00 -0.25 -0.04 0.97 0.62 2pwyA1 VAL 47 HG23 -0.04 -0.02 -0.11 -0.04 0.95 0.74 2pwyA1 VAL 48 H -0.08 0.62 0.22 -0.55 8.24 8.45 2pwyA1 VAL 48 HA -0.06 0.16 0.78 -0.75 4.13 4.26 2pwyA1 VAL 48 HB -0.08 -0.06 0.06 -0.04 2.12 2.00 2pwyA1 VAL 48 HG13 -0.05 0.00 -0.18 -0.04 0.97 0.71 2pwyA1 VAL 48 HG23 -0.07 0.00 -0.25 -0.04 0.95 0.59 2pwyA1 ARG 49 H -0.05 0.17 0.06 -0.55 8.46 8.08 2pwyA1 ARG 49 HA -0.05 0.10 0.72 -0.75 4.34 4.34 2pwyA1 ARG 49 HB2 -0.05 -0.04 0.14 -0.04 1.90 1.90 2pwyA1 ARG 49 HB3 -0.05 0.10 0.03 -0.04 1.80 1.83 2pwyA1 ARG 49 HG2 -0.03 0.02 -0.05 -0.04 1.67 1.57 2pwyA1 ARG 49 HG3 -0.04 -0.02 -0.02 -0.04 1.67 1.56 2pwyA1 ARG 49 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.15 2pwyA1 ARG 49 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 2pwyA1 THR 50 H -0.07 0.45 0.03 -0.55 8.28 8.14 2pwyA1 THR 50 HA -0.22 0.19 0.85 -0.75 4.39 4.46 2pwyA1 THR 50 HB -0.12 0.06 0.20 -0.04 4.32 4.42 2pwyA1 THR 50 HG23 -0.07 0.04 -0.34 -0.04 1.22 0.80 2pwyA1 HIS 51 H -0.03 0.59 0.29 -0.55 8.41 8.72 2pwyA1 HIS 51 HA -0.00 0.12 0.69 -0.75 4.63 4.69 2pwyA1 HIS 51 HB2 -0.01 0.11 0.14 -0.04 3.26 3.46 2pwyA1 HIS 51 HB3 0.00 -0.07 0.09 -0.04 3.20 3.19 2pwyA1 HIS 51 HD2 0.00 0.02 -0.13 -0.04 6.97 6.82 2pwyA1 HIS 51 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 2pwyA1 LEU 52 H 0.12 0.16 0.19 -0.55 8.37 8.29 2pwyA1 LEU 52 HA 0.05 0.04 0.37 -0.75 4.35 4.06 2pwyA1 LEU 52 HB2 0.06 0.08 -0.12 -0.04 1.64 1.62 2pwyA1 LEU 52 HB3 0.05 0.03 0.18 -0.04 1.64 1.86 2pwyA1 LEU 52 HG 0.07 -0.07 -0.02 -0.04 1.64 1.58 2pwyA1 LEU 52 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 2pwyA1 LEU 52 HD23 0.03 0.01 0.06 -0.04 0.89 0.96 2pwyA1 GLY 53 H 0.03 0.12 -0.15 -0.55 8.43 7.88 2pwyA1 GLY 53 HA2 0.01 0.02 0.25 -0.51 4.01 3.79 2pwyA1 GLY 53 HA3 0.03 0.07 0.41 -0.51 4.01 4.00 2pwyA1 GLU 54 H 0.02 0.48 -0.56 -0.55 8.60 7.99 2pwyA1 GLU 54 HA 0.02 -0.00 0.51 -0.75 4.29 4.06 2pwyA1 GLU 54 HB2 0.02 0.05 0.08 -0.04 2.09 2.20 2pwyA1 GLU 54 HB3 -0.01 0.04 0.03 -0.04 1.99 2.01 2pwyA1 GLU 54 HG2 -0.04 -0.07 -0.07 -0.04 2.34 2.12 2pwyA1 GLU 54 HG3 -0.08 0.03 -0.23 -0.04 2.34 2.02 2pwyA1 GLU 55 H -0.01 0.14 0.19 -0.55 8.60 8.37 2pwyA1 GLU 55 HA -0.05 0.17 0.74 -0.75 4.29 4.40 2pwyA1 GLU 55 HB2 -0.02 0.10 -0.27 -0.04 2.09 1.86 2pwyA1 GLU 55 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 2pwyA1 GLU 55 HG2 -0.03 0.01 -0.34 -0.04 2.34 1.94 2pwyA1 GLU 55 HG3 -0.04 -0.01 -0.23 -0.04 2.34 2.02 2pwyA1 LEU 56 H -0.08 0.67 0.22 -0.55 8.37 8.63 2pwyA1 LEU 56 HA -0.06 0.27 0.91 -0.75 4.35 4.71 2pwyA1 LEU 56 HB2 -0.12 -0.02 0.11 -0.04 1.64 1.57 2pwyA1 LEU 56 HB3 -0.17 0.03 -0.09 -0.04 1.64 1.37 2pwyA1 LEU 56 HG -0.15 -0.04 -0.14 -0.04 1.64 1.27 2pwyA1 LEU 56 HD13 -0.06 0.01 -0.15 -0.04 0.93 0.68 2pwyA1 LEU 56 HD23 -0.34 -0.01 -0.19 -0.04 0.89 0.31 2pwyA1 SER 57 H -0.02 0.71 0.33 -0.55 8.46 8.94 2pwyA1 SER 57 HA -0.13 0.19 0.84 -0.75 4.49 4.63 2pwyA1 SER 57 HB2 -0.17 0.08 0.01 -0.04 3.95 3.83 2pwyA1 SER 57 HB3 -0.01 -0.03 0.03 -0.04 3.93 3.88 2pwyA1 VAL 58 H -0.29 0.78 0.27 -0.55 8.24 8.46 2pwyA1 VAL 58 HA -0.22 0.12 0.76 -0.75 4.13 4.03 2pwyA1 VAL 58 HB -0.17 0.20 -0.10 -0.04 2.12 2.01 2pwyA1 VAL 58 HG13 -0.13 -0.01 -0.34 -0.04 0.97 0.45 2pwyA1 VAL 58 HG23 -0.15 -0.01 -0.23 -0.04 0.95 0.52 2pwyA1 HIS 59 H -0.08 0.38 0.26 -0.55 8.41 8.43 2pwyA1 HIS 59 HA -0.04 0.03 0.99 -0.75 4.63 4.86 2pwyA1 HIS 59 HB2 -0.04 0.02 -0.02 -0.04 3.26 3.19 2pwyA1 HIS 59 HB3 -0.02 0.04 -0.10 -0.04 3.20 3.09 2pwyA1 HIS 59 HD2 -0.04 0.08 -0.26 -0.04 6.97 6.71 2pwyA1 HIS 59 HE1 -0.01 -0.00 -0.08 -0.04 7.75 7.62 2pwyA1 ARG 60 H 0.05 0.12 0.16 -0.55 8.46 8.24 2pwyA1 ARG 60 HA -0.00 0.32 0.81 -0.75 4.34 4.72 2pwyA1 ARG 60 HB2 -0.02 0.04 0.14 -0.04 1.90 2.02 2pwyA1 ARG 60 HB3 0.01 -0.10 0.18 -0.04 1.80 1.85 2pwyA1 ARG 60 HG2 0.01 0.07 -0.41 -0.04 1.67 1.30 2pwyA1 ARG 60 HG3 -0.06 0.12 0.01 -0.04 1.67 1.70 2pwyA1 ARG 60 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 2pwyA1 ARG 60 HD3 -0.01 -0.09 -0.03 -0.04 3.22 3.05 2pwyA1 PRO 61 HA 0.08 -0.06 0.34 -0.51 4.44 4.29 2pwyA1 PRO 61 HB2 0.23 0.03 -0.13 -0.04 2.28 2.37 2pwyA1 PRO 61 HB3 0.10 -0.02 -0.12 -0.04 2.02 1.94 2pwyA1 PRO 61 HG2 0.25 0.05 -0.04 -0.04 2.03 2.25 2pwyA1 PRO 61 HG3 0.09 0.03 -0.28 -0.04 2.03 1.84 2pwyA1 PRO 61 HD2 0.01 0.29 0.19 -0.04 3.68 4.13 2pwyA1 PRO 61 HD3 0.01 0.06 0.03 -0.04 3.65 3.72 2pwyA1 THR 62 H 0.08 0.05 0.17 -0.55 8.28 8.04 2pwyA1 THR 62 HA 0.14 0.23 0.65 -0.75 4.39 4.65 2pwyA1 THR 62 HB 0.08 -0.04 0.16 -0.04 4.32 4.48 2pwyA1 THR 62 HG23 0.05 0.06 0.08 -0.04 1.22 1.37 2pwyA1 LEU 63 H 0.11 0.20 0.12 -0.55 8.37 8.25 2pwyA1 LEU 63 HA -0.27 0.18 0.39 -0.75 4.35 3.89 2pwyA1 LEU 63 HB2 -0.03 0.12 0.08 -0.04 1.64 1.78 2pwyA1 LEU 63 HB3 -0.24 -0.05 0.08 -0.04 1.64 1.39 2pwyA1 LEU 63 HG -0.48 -0.06 -0.20 -0.04 1.64 0.85 2pwyA1 LEU 63 HD13 -0.35 0.01 -0.00 -0.04 0.93 0.55 2pwyA1 LEU 63 HD23 -0.98 0.01 -0.17 -0.04 0.89 -0.30 2pwyA1 GLU 64 H 0.09 0.09 -0.15 -0.55 8.60 8.09 2pwyA1 GLU 64 HA 0.16 0.05 0.44 -0.75 4.29 4.19 2pwyA1 GLU 64 HB2 0.24 0.02 0.06 -0.04 2.09 2.37 2pwyA1 GLU 64 HB3 0.15 -0.03 0.04 -0.04 1.99 2.11 2pwyA1 GLU 64 HG2 0.12 0.06 -0.26 -0.04 2.34 2.22 2pwyA1 GLU 64 HG3 0.14 -0.07 0.01 -0.04 2.34 2.37 2pwyA1 GLU 65 H 0.10 0.02 -0.29 -0.55 8.60 7.89 2pwyA1 GLU 65 HA 0.16 0.05 0.30 -0.75 4.29 4.05 2pwyA1 GLU 65 HB2 0.11 0.01 0.10 -0.04 2.09 2.27 2pwyA1 GLU 65 HB3 0.11 0.07 -0.06 -0.04 1.99 2.06 2pwyA1 GLU 65 HG2 0.08 0.06 -0.02 -0.04 2.34 2.42 2pwyA1 GLU 65 HG3 0.08 -0.10 0.01 -0.04 2.34 2.28 2pwyA1 TYR 66 H 0.13 0.60 -0.26 -0.55 8.29 8.20 2pwyA1 TYR 66 HA -0.01 0.03 0.36 -0.75 4.56 4.18 2pwyA1 TYR 66 HB2 -0.27 0.09 -0.04 -0.04 3.06 2.80 2pwyA1 TYR 66 HB3 -0.58 0.02 0.09 -0.04 2.98 2.47 2pwyA1 TYR 66 HD2 -0.32 -0.04 -0.09 -0.04 7.15 6.66 2pwyA1 TYR 66 HE2 0.10 0.02 -0.08 -0.04 6.85 6.86 2pwyA1 LEU 67 H -0.04 0.61 -0.05 -0.55 8.37 8.35 2pwyA1 LEU 67 HA -0.25 0.03 0.41 -0.75 4.35 3.79 2pwyA1 LEU 67 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 2pwyA1 LEU 67 HB3 -0.14 -0.01 -0.09 -0.04 1.64 1.36 2pwyA1 LEU 67 HG -0.10 -0.08 0.04 -0.04 1.64 1.46 2pwyA1 LEU 67 HD13 0.05 0.03 0.01 -0.04 0.93 0.98 2pwyA1 LEU 67 HD23 -0.00 -0.00 -0.15 -0.04 0.89 0.70 2pwyA1 LEU 68 H -0.09 0.36 -0.38 -0.55 8.37 7.71 2pwyA1 LEU 68 HA -0.27 0.02 0.37 -0.75 4.35 3.71 2pwyA1 LEU 68 HB2 -0.22 0.10 0.08 -0.04 1.64 1.56 2pwyA1 LEU 68 HB3 -0.38 -0.05 0.06 -0.04 1.64 1.23 2pwyA1 LEU 68 HG -0.07 0.14 0.05 -0.04 1.64 1.73 2pwyA1 LEU 68 HD13 0.01 -0.04 -0.06 -0.04 0.93 0.79 2pwyA1 LEU 68 HD23 -0.13 -0.03 -0.01 -0.04 0.89 0.69 2pwyA1 HIS 69 H -0.10 0.28 -0.30 -0.55 8.41 7.74 2pwyA1 HIS 69 HA -0.07 0.15 0.88 -0.75 4.63 4.84 2pwyA1 HIS 69 HB2 -0.04 0.06 -0.00 -0.04 3.26 3.24 2pwyA1 HIS 69 HB3 -0.02 -0.11 0.03 -0.04 3.20 3.06 2pwyA1 HIS 69 HD2 -0.05 0.02 -0.03 -0.04 6.97 6.87 2pwyA1 HIS 69 HE1 -0.02 -0.06 -0.05 -0.04 7.75 7.57 2pwyA1 MET 70 H -0.26 0.49 0.06 -0.55 8.47 8.22 2pwyA1 MET 70 HA -0.08 -0.05 0.42 -0.75 4.52 4.05 2pwyA1 MET 70 HB2 -0.36 -0.05 0.09 -0.04 2.15 1.79 2pwyA1 MET 70 HB3 -1.10 0.03 0.08 -0.04 2.03 1.00 2pwyA1 MET 70 HG2 -0.34 0.11 0.07 -0.04 2.63 2.43 2pwyA1 MET 70 HG3 -0.24 0.12 -0.22 -0.04 2.56 2.18 2pwyA1 MET 70 HE3 -0.15 -0.05 -0.10 -0.04 2.10 1.76 2pwyA1 LYS 71 H 0.01 0.04 0.17 -0.55 8.42 8.08 2pwyA1 LYS 71 HA -0.02 0.04 0.49 -0.75 4.32 4.08 2pwyA1 LYS 71 HB2 0.02 0.01 0.15 -0.04 1.87 2.02 2pwyA1 LYS 71 HB3 -0.02 -0.02 0.07 -0.04 1.79 1.78 2pwyA1 LYS 71 HG2 -0.02 -0.01 -0.14 -0.04 1.46 1.24 2pwyA1 LYS 71 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 2pwyA1 LYS 71 HD2 0.00 0.01 0.01 -0.04 1.69 1.68 2pwyA1 LYS 71 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2pwyA1 LYS 71 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2pwyA1 LYS 71 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 2pwyA1 ARG 72 H -0.05 0.21 0.20 -0.55 8.46 8.27 2pwyA1 ARG 72 HA -0.11 0.08 0.55 -0.75 4.34 4.10 2pwyA1 ARG 72 HB2 -0.14 0.07 -0.03 -0.04 1.90 1.76 2pwyA1 ARG 72 HB3 -0.13 0.19 -0.27 -0.04 1.80 1.56 2pwyA1 ARG 72 HG2 -0.08 -0.00 -0.46 -0.04 1.67 1.08 2pwyA1 ARG 72 HG3 -0.11 -0.06 -0.26 -0.04 1.67 1.19 2pwyA1 ARG 72 HD2 -0.06 -0.09 0.03 -0.04 3.22 3.05 2pwyA1 ARG 72 HD3 -0.08 -0.06 -0.06 -0.04 3.22 2.99 2pwyA1 SER 73 H -0.18 0.08 0.03 -0.55 8.46 7.84 2pwyA1 SER 73 HA -0.04 0.22 0.70 -0.75 4.49 4.61 2pwyA1 SER 73 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.89 2pwyA1 SER 73 HB3 -0.02 0.07 0.04 -0.04 3.93 3.99 2pwyA1 ALA 74 H -0.57 0.04 0.05 -0.55 8.40 7.37 2pwyA1 ALA 74 HA -0.15 0.07 0.55 -0.75 4.34 4.05 2pwyA1 ALA 74 HB3 -0.24 -0.02 0.02 -0.04 1.41 1.12 2pwyA1 THR 75 H -0.06 0.07 0.13 -0.55 8.28 7.87 2pwyA1 THR 75 HA -0.12 0.20 0.48 -0.75 4.39 4.19 2pwyA1 THR 75 HB -0.02 -0.11 0.10 -0.04 4.32 4.25 2pwyA1 THR 75 HG23 -0.11 0.07 -0.06 -0.04 1.22 1.08 2pwyA1 PRO 76 HA -0.17 -0.11 0.48 -0.51 4.44 4.13 2pwyA1 PRO 76 HB2 -0.23 0.17 -0.07 -0.04 2.28 2.11 2pwyA1 PRO 76 HB3 -0.17 -0.20 0.10 -0.04 2.02 1.72 2pwyA1 PRO 76 HG2 -0.27 0.19 0.02 -0.04 2.03 1.93 2pwyA1 PRO 76 HG3 -0.19 0.13 0.05 -0.04 2.03 1.98 2pwyA1 PRO 76 HD2 -0.25 0.09 0.14 -0.04 3.68 3.63 2pwyA1 PRO 76 HD3 -0.17 0.21 0.20 -0.04 3.65 3.85 2pwyA1 THR 77 H -0.27 -0.06 0.13 -0.55 8.28 7.53 2pwyA1 THR 77 HA -0.51 0.05 0.46 -0.75 4.39 3.63 2pwyA1 THR 77 HB -0.38 -0.06 -0.03 -0.04 4.32 3.81 2pwyA1 THR 77 HG23 -0.76 0.05 -0.14 -0.04 1.22 0.33 2pwyA1 TYR 78 H 0.15 0.06 0.11 -0.55 8.29 8.06 2pwyA1 TYR 78 HA -0.19 0.29 0.48 -0.75 4.56 4.38 2pwyA1 TYR 78 HB2 -0.16 -0.10 0.11 -0.04 3.06 2.87 2pwyA1 TYR 78 HB3 -0.23 -0.05 0.04 -0.04 2.98 2.69 2pwyA1 TYR 78 HD2 -0.06 -0.07 0.05 -0.04 7.15 7.03 2pwyA1 TYR 78 HE2 -0.06 0.02 0.01 -0.04 6.85 6.77 2pwyA1 PRO 79 HA -0.50 0.06 0.36 -0.51 4.44 3.85 2pwyA1 PRO 79 HB2 -0.14 0.02 0.06 -0.04 2.28 2.18 2pwyA1 PRO 79 HB3 0.12 0.01 0.06 -0.04 2.02 2.16 2pwyA1 PRO 79 HG2 -0.00 0.13 0.09 -0.04 2.03 2.21 2pwyA1 PRO 79 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 2pwyA1 PRO 79 HD2 -0.05 0.08 0.17 -0.04 3.68 3.84 2pwyA1 PRO 79 HD3 -0.21 0.27 0.17 -0.04 3.65 3.84 2pwyA1 LYS 80 H -0.60 0.16 -0.21 -0.55 8.42 7.22 2pwyA1 LYS 80 HA -1.75 0.11 0.29 -0.75 4.32 2.21 2pwyA1 LYS 80 HB2 -1.87 0.05 -0.10 -0.04 1.87 -0.10 2pwyA1 LYS 80 HB3 -1.76 0.04 0.01 -0.04 1.79 0.03 2pwyA1 LYS 80 HG2 -0.44 -0.10 -0.06 -0.04 1.46 0.81 2pwyA1 LYS 80 HG3 -0.45 0.03 -0.27 -0.04 1.46 0.73 2pwyA1 LYS 80 HD2 -0.38 -0.02 -0.32 -0.04 1.69 0.93 2pwyA1 LYS 80 HD3 -0.35 0.02 -0.06 -0.04 1.68 1.24 2pwyA1 LYS 80 HE2 -0.24 0.08 -0.08 -0.04 2.99 2.71 2pwyA1 LYS 80 HE3 -0.35 -0.07 -0.06 -0.04 2.99 2.47 2pwyA1 ASP 81 H -0.34 0.17 -0.42 -0.55 8.40 7.26 2pwyA1 ASP 81 HA -0.16 0.10 0.48 -0.75 4.63 4.29 2pwyA1 ASP 81 HB2 -0.07 0.07 0.03 -0.04 2.71 2.70 2pwyA1 ASP 81 HB3 0.13 0.02 -0.05 -0.04 2.70 2.76 2pwyA1 ALA 82 H -0.47 0.53 -0.12 -0.55 8.40 7.79 2pwyA1 ALA 82 HA -0.35 0.02 0.34 -0.75 4.34 3.60 2pwyA1 ALA 82 HB3 -1.05 0.01 -0.07 -0.04 1.41 0.26 2pwyA1 SER 83 H -0.52 0.56 -0.17 -0.55 8.46 7.78 2pwyA1 SER 83 HA 0.10 0.05 0.38 -0.75 4.49 4.27 2pwyA1 SER 83 HB2 0.17 -0.00 0.06 -0.04 3.95 4.14 2pwyA1 SER 83 HB3 0.03 0.08 0.06 -0.04 3.93 4.06 2pwyA1 ALA 84 H -0.09 0.35 -0.30 -0.55 8.40 7.82 2pwyA1 ALA 84 HA 0.04 0.05 0.42 -0.75 4.34 4.09 2pwyA1 ALA 84 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 2pwyA1 MET 85 H -0.09 0.56 -0.22 -0.55 8.47 8.17 2pwyA1 MET 85 HA -0.03 -0.01 0.30 -0.75 4.52 4.03 2pwyA1 MET 85 HB2 -0.10 0.07 0.09 -0.04 2.15 2.17 2pwyA1 MET 85 HB3 -0.04 -0.02 -0.07 -0.04 2.03 1.86 2pwyA1 MET 85 HG2 -0.01 -0.04 -0.11 -0.04 2.63 2.43 2pwyA1 MET 85 HG3 -0.05 0.21 -0.02 -0.04 2.56 2.66 2pwyA1 MET 85 HE3 -0.02 0.02 -0.13 -0.04 2.10 1.94 2pwyA1 VAL 86 H -0.02 0.48 -0.26 -0.55 8.24 7.90 2pwyA1 VAL 86 HA 0.02 0.02 0.34 -0.75 4.13 3.76 2pwyA1 VAL 86 HB 0.08 0.12 0.08 -0.04 2.12 2.36 2pwyA1 VAL 86 HG13 0.06 0.00 -0.13 -0.04 0.97 0.85 2pwyA1 VAL 86 HG23 0.08 0.03 -0.14 -0.04 0.95 0.87 2pwyA1 THR 87 H 0.02 0.32 -0.25 -0.55 8.28 7.82 2pwyA1 THR 87 HA 0.01 0.09 0.49 -0.75 4.39 4.23 2pwyA1 THR 87 HB 0.02 0.05 0.12 -0.04 4.32 4.47 2pwyA1 THR 87 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.10 2pwyA1 LEU 88 H -0.03 0.63 -0.03 -0.55 8.37 8.39 2pwyA1 LEU 88 HA -0.16 0.05 0.43 -0.75 4.35 3.92 2pwyA1 LEU 88 HB2 -0.05 0.02 0.03 -0.04 1.64 1.59 2pwyA1 LEU 88 HB3 -0.12 -0.05 -0.05 -0.04 1.64 1.38 2pwyA1 LEU 88 HG -0.03 0.13 -0.01 -0.04 1.64 1.69 2pwyA1 LEU 88 HD13 -0.01 -0.05 -0.19 -0.04 0.93 0.64 2pwyA1 LEU 88 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 2pwyA1 LEU 89 H -0.03 0.53 -0.29 -0.55 8.37 8.03 2pwyA1 LEU 89 HA 0.06 0.04 0.53 -0.75 4.35 4.22 2pwyA1 LEU 89 HB2 0.03 0.08 0.04 -0.04 1.64 1.75 2pwyA1 LEU 89 HB3 0.07 -0.04 -0.03 -0.04 1.64 1.60 2pwyA1 LEU 89 HG 0.02 -0.02 -0.08 -0.04 1.64 1.52 2pwyA1 LEU 89 HD13 0.02 -0.04 -0.22 -0.04 0.93 0.65 2pwyA1 LEU 89 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.83 2pwyA1 ASP 90 H -0.02 0.21 -0.69 -0.55 8.40 7.35 2pwyA1 ASP 90 HA 0.02 0.02 0.30 -0.75 4.63 4.21 2pwyA1 ASP 90 HB2 -0.00 0.02 -0.10 -0.04 2.71 2.59 2pwyA1 ASP 90 HB3 0.14 0.12 -0.04 -0.04 2.70 2.88 2pwyA1 LEU 91 H 0.04 0.33 -0.08 -0.55 8.37 8.12 2pwyA1 LEU 91 HA 0.06 0.11 0.53 -0.75 4.35 4.29 2pwyA1 LEU 91 HB2 0.04 -0.06 -0.01 -0.04 1.64 1.57 2pwyA1 LEU 91 HB3 0.05 0.02 -0.20 -0.04 1.64 1.47 2pwyA1 LEU 91 HG 0.05 0.00 -0.21 -0.04 1.64 1.44 2pwyA1 LEU 91 HD13 0.04 -0.04 -0.12 -0.04 0.93 0.77 2pwyA1 LEU 91 HD23 0.08 0.02 -0.24 -0.04 0.89 0.71 2pwyA1 ALA 92 H 0.05 0.17 0.18 -0.55 8.40 8.25 2pwyA1 ALA 92 HA 0.04 0.16 0.79 -0.75 4.34 4.58 2pwyA1 ALA 92 HB3 0.04 -0.00 0.01 -0.04 1.41 1.42 2pwyA1 PRO 93 HA 0.05 0.15 0.50 -0.51 4.44 4.62 2pwyA1 PRO 93 HB2 0.03 -0.03 0.04 -0.04 2.28 2.29 2pwyA1 PRO 93 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 2pwyA1 PRO 93 HG2 0.03 -0.03 0.08 -0.04 2.03 2.07 2pwyA1 PRO 93 HG3 0.04 0.09 0.06 -0.04 2.03 2.19 2pwyA1 PRO 93 HD2 0.03 0.04 0.20 -0.04 3.68 3.92 2pwyA1 PRO 93 HD3 0.04 0.15 0.23 -0.04 3.65 4.02 2pwyA1 GLY 94 H 0.05 0.72 0.35 -0.55 8.43 9.00 2pwyA1 GLY 94 HA2 0.03 -0.00 -0.01 -0.51 4.01 3.52 2pwyA1 GLY 94 HA3 0.03 0.07 0.53 -0.51 4.01 4.12 2pwyA1 MET 95 H 0.04 0.35 -0.13 -0.55 8.47 8.19 2pwyA1 MET 95 HA 0.03 0.11 0.55 -0.75 4.52 4.45 2pwyA1 MET 95 HB2 0.05 0.09 0.10 -0.04 2.15 2.35 2pwyA1 MET 95 HB3 0.06 -0.07 0.02 -0.04 2.03 2.00 2pwyA1 MET 95 HG2 0.04 -0.01 0.05 -0.04 2.63 2.68 2pwyA1 MET 95 HG3 0.04 0.08 -0.05 -0.04 2.56 2.59 2pwyA1 MET 95 HE3 0.06 0.03 0.06 -0.04 2.10 2.21 2pwyA1 ARG 96 H 0.03 0.15 0.27 -0.55 8.46 8.36 2pwyA1 ARG 96 HA 0.06 0.25 1.02 -0.75 4.34 4.92 2pwyA1 ARG 96 HB2 -0.12 0.04 0.33 -0.04 1.90 2.10 2pwyA1 ARG 96 HB3 -0.10 -0.04 0.06 -0.04 1.80 1.68 2pwyA1 ARG 96 HG2 -0.03 0.03 -0.08 -0.04 1.67 1.56 2pwyA1 ARG 96 HG3 -0.03 0.02 -0.07 -0.04 1.67 1.55 2pwyA1 ARG 96 HD2 -0.08 0.01 0.04 -0.04 3.22 3.15 2pwyA1 ARG 96 HD3 -0.20 0.22 0.12 -0.04 3.22 3.32 2pwyA1 VAL 97 H 0.14 0.78 0.38 -0.55 8.24 8.99 2pwyA1 VAL 97 HA 0.19 0.23 1.09 -0.75 4.13 4.88 2pwyA1 VAL 97 HB 0.09 0.03 -0.17 -0.04 2.12 2.03 2pwyA1 VAL 97 HG13 0.05 0.01 -0.02 -0.04 0.97 0.97 2pwyA1 VAL 97 HG23 0.06 -0.01 -0.26 -0.04 0.95 0.70 2pwyA1 LEU 98 H 0.07 0.60 0.36 -0.55 8.37 8.85 2pwyA1 LEU 98 HA -0.03 0.23 0.88 -0.75 4.35 4.68 2pwyA1 LEU 98 HB2 -0.70 0.04 0.08 -0.04 1.64 1.02 2pwyA1 LEU 98 HB3 -0.18 -0.04 0.21 -0.04 1.64 1.60 2pwyA1 LEU 98 HG -0.16 -0.06 -0.18 -0.04 1.64 1.20 2pwyA1 LEU 98 HD13 -0.32 0.06 -0.00 -0.04 0.93 0.63 2pwyA1 LEU 98 HD23 -0.34 -0.01 -0.11 -0.04 0.89 0.39 2pwyA1 GLU 99 H 0.06 0.72 0.37 -0.55 8.60 9.21 2pwyA1 GLU 99 HA -0.00 0.41 1.09 -0.75 4.29 5.04 2pwyA1 GLU 99 HB2 0.01 0.04 -0.24 -0.04 2.09 1.86 2pwyA1 GLU 99 HB3 0.04 -0.07 -0.08 -0.04 1.99 1.84 2pwyA1 GLU 99 HG2 0.02 -0.08 -0.50 -0.04 2.34 1.74 2pwyA1 GLU 99 HG3 -0.01 0.07 -0.16 -0.04 2.34 2.21 2pwyA1 ALA 100 H -0.01 0.62 0.33 -0.55 8.40 8.78 2pwyA1 ALA 100 HA 0.06 0.07 0.40 -0.75 4.34 4.11 2pwyA1 ALA 100 HB3 0.00 -0.00 0.13 -0.04 1.41 1.50 2pwyA1 GLY 101 H -0.01 0.46 0.24 -0.55 8.43 8.57 2pwyA1 GLY 101 HA2 0.06 0.38 0.61 -0.51 4.01 4.55 2pwyA1 GLY 101 HA3 0.03 -0.06 0.42 -0.51 4.01 3.89 2pwyA1 THR 102 H 0.09 0.44 0.08 -0.55 8.28 8.34 2pwyA1 THR 102 HA 0.07 0.06 0.26 -0.75 4.39 4.02 2pwyA1 THR 102 HB 0.10 -0.02 -0.12 -0.04 4.32 4.24 2pwyA1 THR 102 HG23 0.26 0.01 -0.17 -0.04 1.22 1.28 2pwyA1 GLY 103 H 0.06 -0.02 -0.23 -0.55 8.43 7.69 2pwyA1 GLY 103 HA2 0.01 -0.04 0.28 -0.51 4.01 3.74 2pwyA1 GLY 103 HA3 -0.04 0.09 0.35 -0.51 4.01 3.90 2pwyA1 SER 104 H -0.09 0.10 0.22 -0.55 8.46 8.15 2pwyA1 SER 104 HA -0.10 0.19 0.82 -0.75 4.49 4.64 2pwyA1 SER 104 HB2 -0.13 -0.01 0.08 -0.04 3.95 3.85 2pwyA1 SER 104 HB3 -0.12 0.19 0.19 -0.04 3.93 4.15 2pwyA1 GLY 105 H -0.02 0.45 0.10 -0.55 8.43 8.41 2pwyA1 GLY 105 HA2 0.07 -0.02 0.26 -0.51 4.01 3.81 2pwyA1 GLY 105 HA3 0.06 0.27 0.41 -0.51 4.01 4.25 2pwyA1 GLY 106 H -0.06 0.01 -0.13 -0.55 8.43 7.70 2pwyA1 GLY 106 HA2 -0.01 0.21 0.34 -0.51 4.01 4.04 2pwyA1 GLY 106 HA3 -0.08 0.07 0.30 -0.51 4.01 3.79 2pwyA1 LEU 107 H -0.10 0.04 0.03 -0.55 8.37 7.80 2pwyA1 LEU 107 HA -0.05 0.09 0.40 -0.75 4.35 4.04 2pwyA1 LEU 107 HB2 -0.21 -0.04 0.05 -0.04 1.64 1.40 2pwyA1 LEU 107 HB3 -0.10 0.02 -0.01 -0.04 1.64 1.52 2pwyA1 LEU 107 HG -0.06 0.04 -0.26 -0.04 1.64 1.32 2pwyA1 LEU 107 HD13 -0.14 -0.01 -0.02 -0.04 0.93 0.72 2pwyA1 LEU 107 HD23 -0.13 0.02 -0.18 -0.04 0.89 0.56 2pwyA1 THR 108 H -0.00 -0.00 -0.47 -0.55 8.28 7.26 2pwyA1 THR 108 HA -0.02 0.04 0.21 -0.75 4.39 3.87 2pwyA1 THR 108 HB 0.07 0.22 -0.01 -0.04 4.32 4.56 2pwyA1 THR 108 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.05 2pwyA1 LEU 109 H -0.00 0.48 -0.33 -0.55 8.37 7.97 2pwyA1 LEU 109 HA -0.32 0.05 0.38 -0.75 4.35 3.70 2pwyA1 LEU 109 HB2 -0.05 0.14 0.15 -0.04 1.64 1.84 2pwyA1 LEU 109 HB3 -0.21 -0.05 -0.02 -0.04 1.64 1.32 2pwyA1 LEU 109 HG 0.04 0.03 0.03 -0.04 1.64 1.70 2pwyA1 LEU 109 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 2pwyA1 LEU 109 HD23 0.07 0.01 0.01 -0.04 0.89 0.94 2pwyA1 PHE 110 H 0.19 0.30 -0.18 -0.55 8.34 8.10 2pwyA1 PHE 110 HA -0.13 0.02 0.37 -0.75 4.62 4.13 2pwyA1 PHE 110 HB2 -0.10 0.05 0.11 -0.04 3.15 3.16 2pwyA1 PHE 110 HB3 -0.08 0.04 -0.13 -0.04 3.06 2.85 2pwyA1 PHE 110 HD2 -0.07 0.17 -0.10 -0.04 7.28 7.24 2pwyA1 PHE 110 HE2 -0.03 0.03 -0.11 -0.04 7.38 7.23 2pwyA1 PHE 110 HZ -0.01 -0.08 -0.09 -0.04 7.32 7.09 2pwyA1 LEU 111 H 0.03 0.60 -0.16 -0.55 8.37 8.29 2pwyA1 LEU 111 HA 0.01 0.03 0.31 -0.75 4.35 3.94 2pwyA1 LEU 111 HB2 -0.03 0.09 0.02 -0.04 1.64 1.68 2pwyA1 LEU 111 HB3 0.00 0.00 -0.10 -0.04 1.64 1.50 2pwyA1 LEU 111 HG 0.00 0.11 -0.13 -0.04 1.64 1.59 2pwyA1 LEU 111 HD13 -0.00 -0.03 -0.24 -0.04 0.93 0.62 2pwyA1 LEU 111 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.70 2pwyA1 ALA 112 H -0.20 0.54 -0.26 -0.55 8.40 7.93 2pwyA1 ALA 112 HA -0.05 0.04 0.24 -0.75 4.34 3.82 2pwyA1 ALA 112 HB3 -0.41 0.01 -0.02 -0.04 1.41 0.95 2pwyA1 ARG 113 H -0.52 0.53 -0.14 -0.55 8.46 7.78 2pwyA1 ARG 113 HA -0.31 -0.01 0.49 -0.75 4.34 3.75 2pwyA1 ARG 113 HB2 -0.27 0.13 0.12 -0.04 1.90 1.84 2pwyA1 ARG 113 HB3 -0.14 -0.03 -0.09 -0.04 1.80 1.50 2pwyA1 ARG 113 HG2 -0.34 -0.03 0.03 -0.04 1.67 1.29 2pwyA1 ARG 113 HG3 -0.64 0.12 0.04 -0.04 1.67 1.15 2pwyA1 ARG 113 HD2 -0.36 -0.05 -0.03 -0.04 3.22 2.74 2pwyA1 ARG 113 HD3 -0.13 -0.01 -0.02 -0.04 3.22 3.02 2pwyA1 ALA 114 H -0.08 0.40 -0.31 -0.55 8.40 7.86 2pwyA1 ALA 114 HA 0.02 0.02 0.27 -0.75 4.34 3.89 2pwyA1 ALA 114 HB3 0.03 0.02 -0.03 -0.04 1.41 1.39 2pwyA1 VAL 115 H 0.02 0.37 -0.25 -0.55 8.24 7.83 2pwyA1 VAL 115 HA 0.05 0.21 0.46 -0.75 4.13 4.09 2pwyA1 VAL 115 HB 0.05 0.07 0.13 -0.04 2.12 2.34 2pwyA1 VAL 115 HG13 0.05 0.01 -0.17 -0.04 0.97 0.82 2pwyA1 VAL 115 HG23 0.06 0.06 -0.24 -0.04 0.95 0.79 2pwyA1 GLY 116 H 0.11 0.36 -0.25 -0.55 8.43 8.11 2pwyA1 GLY 116 HA2 0.27 0.10 0.31 -0.51 4.01 4.18 2pwyA1 GLY 116 HA3 0.12 -0.01 0.25 -0.51 4.01 3.87 2pwyA1 GLU 117 H 0.09 0.12 0.15 -0.55 8.60 8.42 2pwyA1 GLU 117 HA 0.07 0.07 0.13 -0.75 4.29 3.81 2pwyA1 GLU 117 HB2 -0.02 0.03 0.07 -0.04 2.09 2.12 2pwyA1 GLU 117 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.98 2pwyA1 GLU 117 HG2 0.02 -0.06 0.11 -0.04 2.34 2.37 2pwyA1 GLU 117 HG3 0.01 0.07 -0.12 -0.04 2.34 2.26 2pwyA1 LYS 118 H 0.05 0.00 -0.22 -0.55 8.42 7.70 2pwyA1 LYS 118 HA 0.02 0.18 0.86 -0.75 4.32 4.62 2pwyA1 LYS 118 HB2 0.03 -0.03 0.05 -0.04 1.87 1.88 2pwyA1 LYS 118 HB3 0.02 0.04 0.14 -0.04 1.79 1.94 2pwyA1 LYS 118 HG2 0.01 0.05 -0.02 -0.04 1.46 1.47 2pwyA1 LYS 118 HG3 0.01 -0.12 -0.09 -0.04 1.46 1.23 2pwyA1 LYS 118 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 2pwyA1 LYS 118 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 2pwyA1 LYS 118 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2pwyA1 LYS 118 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 2pwyA1 GLY 119 H 0.06 0.29 -0.28 -0.55 8.43 7.96 2pwyA1 GLY 119 HA2 0.03 0.21 0.49 -0.51 4.01 4.24 2pwyA1 GLY 119 HA3 0.06 -0.00 0.25 -0.51 4.01 3.80 2pwyA1 LEU 120 H 0.05 0.54 0.29 -0.55 8.37 8.71 2pwyA1 LEU 120 HA 0.05 0.29 0.75 -0.75 4.35 4.69 2pwyA1 LEU 120 HB2 0.03 0.14 -0.20 -0.04 1.64 1.56 2pwyA1 LEU 120 HB3 0.04 -0.07 0.02 -0.04 1.64 1.59 2pwyA1 LEU 120 HG 0.10 -0.11 -0.54 -0.04 1.64 1.04 2pwyA1 LEU 120 HD13 0.04 0.02 -0.13 -0.04 0.93 0.81 2pwyA1 LEU 120 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 2pwyA1 VAL 121 H 0.03 0.70 0.30 -0.55 8.24 8.72 2pwyA1 VAL 121 HA 0.06 0.23 0.89 -0.75 4.13 4.55 2pwyA1 VAL 121 HB -0.07 -0.06 0.16 -0.04 2.12 2.12 2pwyA1 VAL 121 HG13 -0.03 -0.03 -0.19 -0.04 0.97 0.68 2pwyA1 VAL 121 HG23 -0.00 0.03 -0.26 -0.04 0.95 0.67 2pwyA1 GLU 122 H 0.13 0.75 0.20 -0.55 8.60 9.14 2pwyA1 GLU 122 HA 0.13 0.18 0.85 -0.75 4.29 4.69 2pwyA1 GLU 122 HB2 0.36 0.04 -0.01 -0.04 2.09 2.44 2pwyA1 GLU 122 HB3 0.19 -0.09 0.21 -0.04 1.99 2.26 2pwyA1 GLU 122 HG2 0.26 -0.04 -0.06 -0.04 2.34 2.47 2pwyA1 GLU 122 HG3 0.21 0.02 -0.12 -0.04 2.34 2.41 2pwyA1 SER 123 H -0.02 0.75 0.25 -0.55 8.46 8.89 2pwyA1 SER 123 HA 0.11 0.22 0.89 -0.75 4.49 4.96 2pwyA1 SER 123 HB2 -0.07 0.02 -0.20 -0.04 3.95 3.66 2pwyA1 SER 123 HB3 -0.08 -0.01 -0.01 -0.04 3.93 3.79 2pwyA1 TYR 124 H 0.24 0.67 0.43 -0.55 8.29 9.07 2pwyA1 TYR 124 HA 0.14 0.31 1.08 -0.75 4.56 5.33 2pwyA1 TYR 124 HB2 -0.02 -0.03 0.18 -0.04 3.06 3.15 2pwyA1 TYR 124 HB3 0.01 0.03 -0.09 -0.04 2.98 2.88 2pwyA1 TYR 124 HD2 -0.03 0.05 -0.30 -0.04 7.15 6.84 2pwyA1 TYR 124 HE2 -0.21 0.02 -0.20 -0.04 6.85 6.42 2pwyA1 GLU 125 H 0.13 0.82 0.40 -0.55 8.60 9.40 2pwyA1 GLU 125 HA 0.09 -0.05 0.90 -0.75 4.29 4.47 2pwyA1 GLU 125 HB2 0.09 -0.15 -0.01 -0.04 2.09 1.98 2pwyA1 GLU 125 HB3 0.08 0.17 0.08 -0.04 1.99 2.27 2pwyA1 GLU 125 HG2 0.07 0.09 -0.09 -0.04 2.34 2.37 2pwyA1 GLU 125 HG3 0.05 0.07 -0.19 -0.04 2.34 2.22 2pwyA1 ALA 126 H 0.04 0.08 0.17 -0.55 8.40 8.15 2pwyA1 ALA 126 HA 0.04 0.04 0.32 -0.75 4.34 3.99 2pwyA1 ALA 126 HB3 0.00 0.00 0.02 -0.04 1.41 1.40 2pwyA1 ARG 127 H -0.01 -0.00 -0.08 -0.55 8.46 7.82 2pwyA1 ARG 127 HA -0.06 0.33 0.80 -0.75 4.34 4.66 2pwyA1 ARG 127 HB2 -0.33 -0.08 0.18 -0.04 1.90 1.63 2pwyA1 ARG 127 HB3 -0.31 -0.01 0.06 -0.04 1.80 1.50 2pwyA1 ARG 127 HG2 -0.14 0.13 -0.04 -0.04 1.67 1.59 2pwyA1 ARG 127 HG3 -0.12 -0.11 -0.05 -0.04 1.67 1.35 2pwyA1 ARG 127 HD2 -0.16 0.05 0.02 -0.04 3.22 3.08 2pwyA1 ARG 127 HD3 -0.54 -0.05 0.05 -0.04 3.22 2.63 2pwyA1 PRO 128 HA 0.01 0.10 0.29 -0.51 4.44 4.32 2pwyA1 PRO 128 HB2 0.03 0.03 0.05 -0.04 2.28 2.35 2pwyA1 PRO 128 HB3 0.01 0.10 0.08 -0.04 2.02 2.17 2pwyA1 PRO 128 HG2 0.01 0.08 0.11 -0.04 2.03 2.19 2pwyA1 PRO 128 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 2pwyA1 PRO 128 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 2pwyA1 PRO 128 HD3 -0.02 0.34 0.39 -0.04 3.65 4.32 2pwyA1 HIS 129 H 0.10 0.13 -0.10 -0.55 8.41 8.00 2pwyA1 HIS 129 HA 0.01 0.15 0.45 -0.75 4.63 4.48 2pwyA1 HIS 129 HB2 0.01 0.06 0.08 -0.04 3.26 3.38 2pwyA1 HIS 129 HB3 0.04 -0.05 0.08 -0.04 3.20 3.22 2pwyA1 HIS 129 HD2 0.17 -0.04 -0.11 -0.04 6.97 6.94 2pwyA1 HIS 129 HE1 0.00 0.06 -0.03 -0.04 7.75 7.74 2pwyA1 HIS 130 H 0.12 0.03 -0.21 -0.55 8.41 7.80 2pwyA1 HIS 130 HA -0.18 0.04 0.50 -0.75 4.63 4.23 2pwyA1 HIS 130 HB2 -0.02 0.06 0.18 -0.04 3.26 3.45 2pwyA1 HIS 130 HB3 -0.04 0.07 0.09 -0.04 3.20 3.27 2pwyA1 HIS 130 HD2 -0.01 -0.05 0.07 -0.04 6.97 6.94 2pwyA1 HIS 130 HE1 0.06 0.10 -0.04 -0.04 7.75 7.82 2pwyA1 LEU 131 H 0.03 0.49 -0.12 -0.55 8.37 8.22 2pwyA1 LEU 131 HA -0.05 -0.02 0.30 -0.75 4.35 3.83 2pwyA1 LEU 131 HB2 0.01 -0.06 -0.01 -0.04 1.64 1.54 2pwyA1 LEU 131 HB3 -0.03 0.09 0.05 -0.04 1.64 1.72 2pwyA1 LEU 131 HG -0.15 0.05 -0.26 -0.04 1.64 1.24 2pwyA1 LEU 131 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.75 2pwyA1 LEU 131 HD23 -0.00 0.03 -0.21 -0.04 0.89 0.67 2pwyA1 ALA 132 H -0.08 0.57 -0.11 -0.55 8.40 8.24 2pwyA1 ALA 132 HA -0.13 0.03 0.41 -0.75 4.34 3.90 2pwyA1 ALA 132 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 2pwyA1 GLN 133 H -0.22 0.46 -0.17 -0.55 8.47 8.00 2pwyA1 GLN 133 HA -0.12 0.04 0.40 -0.75 4.36 3.93 2pwyA1 GLN 133 HB2 -0.31 0.01 0.08 -0.04 2.15 1.88 2pwyA1 GLN 133 HB3 -0.22 0.04 0.14 -0.04 2.02 1.94 2pwyA1 GLN 133 HG2 -0.13 -0.11 -0.22 -0.04 2.40 1.90 2pwyA1 GLN 133 HG3 -0.11 0.10 -0.19 -0.04 2.39 2.15 2pwyA1 GLN 133 HE21 -0.05 0.00 -0.03 -0.04 6.97 6.85 2pwyA1 GLN 133 HE22 -0.06 0.11 -0.06 -0.04 7.69 7.65 2pwyA1 ALA 134 H -0.13 0.57 -0.11 -0.55 8.40 8.18 2pwyA1 ALA 134 HA -0.05 0.15 0.07 -0.75 4.34 3.76 2pwyA1 ALA 134 HB3 -0.04 0.05 -0.25 -0.04 1.41 1.13 2pwyA1 GLU 135 H -0.28 0.66 -0.16 -0.55 8.60 8.28 2pwyA1 GLU 135 HA -0.48 -0.01 0.39 -0.75 4.29 3.43 2pwyA1 GLU 135 HB2 -0.29 0.11 0.12 -0.04 2.09 1.99 2pwyA1 GLU 135 HB3 -0.35 -0.01 0.00 -0.04 1.99 1.60 2pwyA1 GLU 135 HG2 -2.20 -0.05 -0.03 -0.04 2.34 0.02 2pwyA1 GLU 135 HG3 -0.73 0.14 0.01 -0.04 2.34 1.72 2pwyA1 ARG 136 H -0.11 0.49 -0.16 -0.55 8.46 8.14 2pwyA1 ARG 136 HA -0.02 0.01 0.42 -0.75 4.34 3.99 2pwyA1 ARG 136 HB2 -0.06 0.09 0.17 -0.04 1.90 2.07 2pwyA1 ARG 136 HB3 -0.04 -0.03 -0.02 -0.04 1.80 1.68 2pwyA1 ARG 136 HG2 -0.04 -0.02 0.03 -0.04 1.67 1.59 2pwyA1 ARG 136 HG3 -0.06 0.10 0.05 -0.04 1.67 1.71 2pwyA1 ARG 136 HD2 -0.06 0.00 -0.01 -0.04 3.22 3.11 2pwyA1 ARG 136 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 2pwyA1 ASN 137 H -0.00 0.61 -0.15 -0.55 8.53 8.45 2pwyA1 ASN 137 HA 0.20 -0.01 0.34 -0.75 4.76 4.54 2pwyA1 ASN 137 HB2 0.03 0.10 0.20 -0.04 2.88 3.17 2pwyA1 ASN 137 HB3 0.08 -0.08 0.01 -0.04 2.79 2.76 2pwyA1 ASN 137 HD21 -0.09 0.30 0.08 -0.04 7.03 7.27 2pwyA1 ASN 137 HD22 -0.08 0.30 0.15 -0.04 7.74 8.07 2pwyA1 VAL 138 H 0.13 0.57 -0.11 -0.55 8.24 8.27 2pwyA1 VAL 138 HA 0.26 -0.01 0.41 -0.75 4.13 4.04 2pwyA1 VAL 138 HB 0.31 0.08 0.13 -0.04 2.12 2.60 2pwyA1 VAL 138 HG13 0.39 -0.00 -0.13 -0.04 0.97 1.18 2pwyA1 VAL 138 HG23 0.26 0.03 -0.01 -0.04 0.95 1.19 2pwyA1 ARG 139 H 0.15 0.58 -0.07 -0.55 8.46 8.57 2pwyA1 ARG 139 HA 0.18 0.23 0.36 -0.75 4.34 4.36 2pwyA1 ARG 139 HB2 0.07 0.05 0.13 -0.04 1.90 2.11 2pwyA1 ARG 139 HB3 0.07 -0.05 0.05 -0.04 1.80 1.83 2pwyA1 ARG 139 HG2 0.12 -0.00 0.03 -0.04 1.67 1.77 2pwyA1 ARG 139 HG3 0.18 -0.06 0.05 -0.04 1.67 1.80 2pwyA1 ARG 139 HD2 -0.01 0.03 -0.11 -0.04 3.22 3.09 2pwyA1 ARG 139 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.13 2pwyA1 ALA 140 H 0.19 0.47 -0.31 -0.55 8.40 8.20 2pwyA1 ALA 140 HA 0.15 0.02 0.36 -0.75 4.34 4.12 2pwyA1 ALA 140 HB3 0.33 -0.00 0.08 -0.04 1.41 1.77 2pwyA1 PHE 141 H 0.27 0.31 -0.44 -0.55 8.34 7.93 2pwyA1 PHE 141 HA -0.14 0.17 0.86 -0.75 4.62 4.76 2pwyA1 PHE 141 HB2 -0.73 0.02 -0.03 -0.04 3.15 2.36 2pwyA1 PHE 141 HB3 -0.07 0.04 0.06 -0.04 3.06 3.04 2pwyA1 PHE 141 HD2 -0.52 0.03 -0.08 -0.04 7.28 6.66 2pwyA1 PHE 141 HE2 -0.15 -0.01 -0.08 -0.04 7.38 7.10 2pwyA1 PHE 141 HZ -0.07 -0.11 -0.28 -0.04 7.32 6.82 2pwyA1 TRP 142 H 0.29 0.44 0.03 -0.55 7.97 8.18 2pwyA1 TRP 142 HA -0.07 0.03 0.84 -0.75 4.62 4.67 2pwyA1 TRP 142 HB2 0.15 -0.03 -0.17 -0.04 3.23 3.14 2pwyA1 TRP 142 HB3 0.12 0.16 0.13 -0.04 3.23 3.59 2pwyA1 TRP 142 HD1 0.06 0.01 -0.12 -0.04 7.22 7.13 2pwyA1 TRP 142 HE1 0.01 -0.02 -0.12 -0.04 10.20 10.02 2pwyA1 TRP 142 HE3 -0.03 0.10 0.03 -0.04 7.59 7.65 2pwyA1 TRP 142 HZ2 0.00 0.07 -0.20 -0.04 7.44 7.27 2pwyA1 TRP 142 HZ3 -0.03 0.01 0.01 -0.04 7.13 7.07 2pwyA1 TRP 142 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 2pwyA1 GLN 143 H -0.41 0.11 0.15 -0.55 8.47 7.77 2pwyA1 GLN 143 HA -0.13 0.25 0.71 -0.75 4.36 4.44 2pwyA1 VAL 144 H -1.43 0.03 -0.08 -0.55 8.24 6.21 2pwyA1 VAL 144 HA -0.37 0.08 0.52 -0.75 4.13 3.60 2pwyA1 VAL 144 HB -1.47 -0.00 0.03 -0.04 2.12 0.63 2pwyA1 VAL 144 HG13 -0.09 -0.01 -0.19 -0.04 0.97 0.64 2pwyA1 VAL 144 HG23 -0.82 -0.00 0.01 -0.04 0.95 0.10 2pwyA1 GLU 145 H -0.12 0.16 0.12 -0.55 8.60 8.22 2pwyA1 GLU 145 HA 0.02 0.10 0.50 -0.75 4.29 4.16 2pwyA1 GLU 145 HB2 -0.03 -0.00 0.21 -0.04 2.09 2.23 2pwyA1 GLU 145 HB3 -0.00 0.01 0.18 -0.04 1.99 2.14 2pwyA1 GLU 145 HG2 0.00 0.00 0.00 -0.04 2.34 2.30 2pwyA1 GLU 145 HG3 -0.06 0.13 -0.00 -0.04 2.34 2.37 2pwyA1 ASN 146 H 0.15 0.40 -0.24 -0.55 8.53 8.30 2pwyA1 ASN 146 HA 0.05 0.30 0.86 -0.75 4.76 5.22 2pwyA1 ASN 146 HB2 0.11 0.26 -0.08 -0.04 2.88 3.12 2pwyA1 ASN 146 HB3 0.11 -0.06 -0.24 -0.04 2.79 2.57 2pwyA1 ASN 146 HD21 0.37 0.15 -0.07 -0.04 7.03 7.44 2pwyA1 ASN 146 HD22 0.21 0.44 -0.27 -0.04 7.74 8.08 2pwyA1 VAL 147 H 0.04 0.16 -0.06 -0.55 8.24 7.83 2pwyA1 VAL 147 HA -0.12 0.22 1.04 -0.75 4.13 4.52 2pwyA1 VAL 147 HB -0.28 -0.00 0.05 -0.04 2.12 1.85 2pwyA1 VAL 147 HG13 -0.91 -0.03 -0.22 -0.04 0.97 -0.23 2pwyA1 VAL 147 HG23 0.05 -0.00 -0.15 -0.04 0.95 0.81 2pwyA1 ARG 148 H -0.14 0.68 0.24 -0.55 8.46 8.69 2pwyA1 ARG 148 HA -0.15 0.13 0.90 -0.75 4.34 4.46 2pwyA1 ARG 148 HB2 -0.03 0.05 -0.01 -0.04 1.90 1.87 2pwyA1 ARG 148 HB3 0.03 -0.06 0.16 -0.04 1.80 1.90 2pwyA1 ARG 148 HG2 -0.49 0.02 -0.18 -0.04 1.67 0.98 2pwyA1 ARG 148 HG3 -0.13 0.01 0.04 -0.04 1.67 1.55 2pwyA1 ARG 148 HD2 0.18 -0.03 -0.05 -0.04 3.22 3.28 2pwyA1 ARG 148 HD3 0.04 -0.02 -0.04 -0.04 3.22 3.16 2pwyA1 PHE 149 H -0.04 0.19 0.09 -0.55 8.34 8.02 2pwyA1 PHE 149 HA -0.12 0.15 0.72 -0.75 4.62 4.62 2pwyA1 PHE 149 HB2 -0.10 0.01 0.04 -0.04 3.15 3.06 2pwyA1 PHE 149 HB3 -0.08 -0.06 -0.07 -0.04 3.06 2.81 2pwyA1 PHE 149 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.14 2pwyA1 PHE 149 HE2 0.03 0.00 -0.11 -0.04 7.38 7.26 2pwyA1 PHE 149 HZ 0.06 0.04 -0.10 -0.04 7.32 7.29 2pwyA1 HIS 150 H -0.02 0.50 0.35 -0.55 8.41 8.70 2pwyA1 HIS 150 HA -0.09 0.15 0.86 -0.75 4.63 4.80 2pwyA1 HIS 150 HB2 -1.15 -0.07 0.02 -0.04 3.26 2.03 2pwyA1 HIS 150 HB3 -0.28 0.01 -0.13 -0.04 3.20 2.76 2pwyA1 HIS 150 HD2 -0.64 0.15 -0.21 -0.04 6.97 6.23 2pwyA1 HIS 150 HE1 0.00 0.01 -0.09 -0.04 7.75 7.63 2pwyA1 LEU 151 H 0.04 0.21 0.10 -0.55 8.37 8.18 2pwyA1 LEU 151 HA 0.06 0.22 0.88 -0.75 4.35 4.75 2pwyA1 LEU 151 HB2 0.02 -0.02 0.06 -0.04 1.64 1.65 2pwyA1 LEU 151 HB3 0.03 0.02 0.18 -0.04 1.64 1.83 2pwyA1 LEU 151 HG 0.04 0.02 -0.23 -0.04 1.64 1.43 2pwyA1 LEU 151 HD13 0.02 0.04 -0.12 -0.04 0.93 0.83 2pwyA1 LEU 151 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.86 2pwyA1 GLY 152 H 0.10 0.52 0.08 -0.55 8.43 8.58 2pwyA1 GLY 152 HA2 0.07 0.01 0.30 -0.51 4.01 3.88 2pwyA1 GLY 152 HA3 0.12 0.23 0.54 -0.51 4.01 4.40 2pwyA1 LYS 153 H 0.05 0.20 0.09 -0.55 8.42 8.20 2pwyA1 LYS 153 HA 0.02 0.01 0.61 -0.75 4.32 4.20 2pwyA1 LYS 153 HB2 -0.00 0.08 0.09 -0.04 1.87 2.00 2pwyA1 LYS 153 HB3 -0.03 -0.07 0.03 -0.04 1.79 1.69 2pwyA1 LYS 153 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 2pwyA1 LYS 153 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 2pwyA1 LYS 153 HD2 0.00 0.06 0.02 -0.04 1.69 1.73 2pwyA1 LYS 153 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2pwyA1 LYS 153 HE2 -0.00 0.06 0.01 -0.04 2.99 3.02 2pwyA1 LYS 153 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2pwyA1 LEU 154 H -0.05 0.11 0.12 -0.55 8.37 7.99 2pwyA1 LEU 154 HA -0.51 0.17 0.36 -0.75 4.35 3.61 2pwyA1 LEU 154 HB2 -0.16 0.01 0.08 -0.04 1.64 1.53 2pwyA1 LEU 154 HB3 -0.15 -0.07 0.05 -0.04 1.64 1.43 2pwyA1 LEU 154 HG -0.25 0.02 -0.20 -0.04 1.64 1.17 2pwyA1 LEU 154 HD13 -0.64 0.03 -0.06 -0.04 0.93 0.22 2pwyA1 LEU 154 HD23 -0.15 0.00 -0.14 -0.04 0.89 0.56 2pwyA1 GLU 155 H -0.09 -0.01 -0.23 -0.55 8.60 7.72 2pwyA1 GLU 155 HA -0.09 0.05 0.31 -0.75 4.29 3.80 2pwyA1 GLU 155 HB2 -0.04 -0.07 -0.07 -0.04 2.09 1.86 2pwyA1 GLU 155 HB3 -0.03 0.09 -0.00 -0.04 1.99 2.00 2pwyA1 GLU 155 HG2 -0.03 0.07 0.03 -0.04 2.34 2.36 2pwyA1 GLU 155 HG3 -0.06 0.12 -0.00 -0.04 2.34 2.35 2pwyA1 GLU 156 H -0.08 0.28 -0.74 -0.55 8.60 7.52 2pwyA1 GLU 156 HA -0.03 0.19 0.66 -0.75 4.29 4.36 2pwyA1 GLU 156 HB2 -0.00 0.00 0.01 -0.04 2.09 2.06 2pwyA1 GLU 156 HB3 0.00 0.02 0.09 -0.04 1.99 2.06 2pwyA1 GLU 156 HG2 -0.01 0.09 -0.11 -0.04 2.34 2.28 2pwyA1 GLU 156 HG3 -0.02 -0.16 -0.26 -0.04 2.34 1.86 2pwyA1 ALA 157 H -0.17 0.42 -0.21 -0.55 8.40 7.89 2pwyA1 ALA 157 HA -0.02 -0.01 0.26 -0.75 4.34 3.82 2pwyA1 ALA 157 HB3 -0.51 0.00 -0.05 -0.04 1.41 0.81 2pwyA1 GLU 158 H 0.03 0.11 0.11 -0.55 8.60 8.30 2pwyA1 GLU 158 HA 0.00 0.14 0.79 -0.75 4.29 4.47 2pwyA1 GLU 158 HB2 0.05 -0.04 0.17 -0.04 2.09 2.23 2pwyA1 GLU 158 HB3 0.04 0.02 -0.01 -0.04 1.99 1.99 2pwyA1 GLU 158 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 2pwyA1 GLU 158 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 2pwyA1 LEU 159 H 0.01 0.27 0.06 -0.55 8.37 8.16 2pwyA1 LEU 159 HA 0.10 0.15 0.84 -0.75 4.35 4.70 2pwyA1 LEU 159 HB2 -0.02 0.02 -0.12 -0.04 1.64 1.48 2pwyA1 LEU 159 HB3 0.09 0.09 -0.12 -0.04 1.64 1.65 2pwyA1 LEU 159 HG -0.14 -0.03 -0.52 -0.04 1.64 0.91 2pwyA1 LEU 159 HD13 -0.29 -0.00 -0.15 -0.04 0.93 0.44 2pwyA1 LEU 159 HD23 -0.05 0.06 -0.20 -0.04 0.89 0.66 2pwyA1 GLU 160 H 0.17 0.14 0.07 -0.55 8.60 8.44 2pwyA1 GLU 160 HA 0.05 0.06 0.69 -0.75 4.29 4.34 2pwyA1 GLU 160 HB2 0.02 -0.02 0.08 -0.04 2.09 2.14 2pwyA1 GLU 160 HB3 0.02 0.13 -0.05 -0.04 1.99 2.04 2pwyA1 GLU 160 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.31 2pwyA1 GLU 160 HG3 0.05 -0.05 -0.02 -0.04 2.34 2.28 2pwyA1 GLU 161 H 0.04 0.06 0.11 -0.55 8.60 8.26 2pwyA1 GLU 161 HA 0.05 0.18 0.27 -0.75 4.29 4.03 2pwyA1 GLU 161 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 2pwyA1 GLU 161 HB3 0.02 -0.08 0.10 -0.04 1.99 1.99 2pwyA1 GLU 161 HG2 0.02 0.01 -0.23 -0.04 2.34 2.10 2pwyA1 GLU 161 HG3 0.01 0.25 0.12 -0.04 2.34 2.68 2pwyA1 ALA 162 H 0.06 0.63 0.21 -0.55 8.40 8.75 2pwyA1 ALA 162 HA 0.05 0.10 -0.09 -0.75 4.34 3.64 2pwyA1 ALA 162 HB3 0.02 -0.00 -0.02 -0.04 1.41 1.36 2pwyA1 ALA 163 H 0.12 0.30 -0.11 -0.55 8.40 8.16 2pwyA1 ALA 163 HA -0.08 0.17 0.82 -0.75 4.34 4.50 2pwyA1 ALA 163 HB3 -0.18 -0.02 -0.03 -0.04 1.41 1.14 2pwyA1 TYR 164 H 0.19 0.45 0.13 -0.55 8.29 8.51 2pwyA1 TYR 164 HA 0.03 0.18 0.93 -0.75 4.56 4.95 2pwyA1 TYR 164 HB2 0.03 0.00 -0.12 -0.04 3.06 2.93 2pwyA1 TYR 164 HB3 0.04 0.04 0.07 -0.04 2.98 3.09 2pwyA1 TYR 164 HD2 0.03 0.06 -0.21 -0.04 7.15 6.99 2pwyA1 TYR 164 HE2 0.04 -0.04 -0.08 -0.04 6.85 6.73 2pwyA1 ASP 165 H 0.13 0.75 0.48 -0.55 8.40 9.20 2pwyA1 ASP 165 HA 0.08 0.11 0.60 -0.75 4.63 4.67 2pwyA1 ASP 165 HB2 0.08 -0.03 0.15 -0.04 2.71 2.87 2pwyA1 ASP 165 HB3 0.08 0.07 0.18 -0.04 2.70 2.99 2pwyA1 GLY 166 H 0.17 0.21 0.06 -0.55 8.43 8.33 2pwyA1 GLY 166 HA2 0.14 0.28 0.65 -0.51 4.01 4.57 2pwyA1 GLY 166 HA3 0.12 0.04 0.30 -0.51 4.01 3.96 2pwyA1 VAL 167 H 0.09 0.59 0.37 -0.55 8.24 8.74 2pwyA1 VAL 167 HA 0.01 0.19 0.95 -0.75 4.13 4.52 2pwyA1 VAL 167 HB 0.03 -0.04 0.17 -0.04 2.12 2.24 2pwyA1 VAL 167 HG13 -0.06 -0.04 -0.22 -0.04 0.97 0.62 2pwyA1 VAL 167 HG23 0.01 0.01 -0.16 -0.04 0.95 0.78 2pwyA1 ALA 168 H -0.00 0.84 0.32 -0.55 8.40 9.02 2pwyA1 ALA 168 HA -0.01 0.23 0.96 -0.75 4.34 4.77 2pwyA1 ALA 168 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.33 2pwyA1 LEU 169 H -0.02 0.78 0.41 -0.55 8.37 8.99 2pwyA1 LEU 169 HA -0.04 0.34 1.18 -0.75 4.35 5.07 2pwyA1 LEU 169 HB2 -0.05 -0.04 0.11 -0.04 1.64 1.62 2pwyA1 LEU 169 HB3 -0.08 -0.09 0.01 -0.04 1.64 1.44 2pwyA1 LEU 169 HG -0.07 0.05 -0.35 -0.04 1.64 1.23 2pwyA1 LEU 169 HD13 -0.13 -0.02 -0.14 -0.04 0.93 0.60 2pwyA1 LEU 169 HD23 -0.08 0.03 -0.14 -0.04 0.89 0.65 2pwyA1 ASP 170 H -0.04 0.70 0.36 -0.55 8.40 8.88 2pwyA1 ASP 170 HA 0.06 0.17 0.66 -0.75 4.63 4.77 2pwyA1 ASP 170 HB2 -0.13 0.05 0.04 -0.04 2.71 2.63 2pwyA1 ASP 170 HB3 -0.08 0.01 0.17 -0.04 2.70 2.76 2pwyA1 LEU 171 H -0.03 0.47 0.17 -0.55 8.37 8.43 2pwyA1 LEU 171 HA -0.03 0.08 0.52 -0.75 4.35 4.16 2pwyA1 LEU 171 HB2 -0.11 -0.12 0.02 -0.04 1.64 1.39 2pwyA1 LEU 171 HB3 -0.05 0.03 0.16 -0.04 1.64 1.74 2pwyA1 LEU 171 HG -0.07 0.07 -0.49 -0.04 1.64 1.11 2pwyA1 LEU 171 HD13 -0.19 0.01 -0.26 -0.04 0.93 0.45 2pwyA1 LEU 171 HD23 -0.09 -0.00 -0.20 -0.04 0.89 0.56 2pwyA1 MET 172 H -0.08 0.12 0.15 -0.55 8.47 8.11 2pwyA1 MET 172 HA -0.07 0.12 0.32 -0.75 4.52 4.13 2pwyA1 GLU 173 H -0.34 0.01 -0.25 -0.55 8.60 7.47 2pwyA1 GLU 173 HA -1.84 0.27 0.91 -0.75 4.29 2.88 2pwyA1 GLU 173 HB2 -0.35 -0.03 0.13 -0.04 2.09 1.80 2pwyA1 GLU 173 HB3 -0.70 0.00 0.11 -0.04 1.99 1.36 2pwyA1 GLU 173 HG2 0.13 0.12 -0.11 -0.04 2.34 2.44 2pwyA1 GLU 173 HG3 -0.12 -0.14 -0.36 -0.04 2.34 1.68 2pwyA1 PRO 174 HA -0.32 0.03 0.26 -0.51 4.44 3.90 2pwyA1 PRO 174 HB2 -0.15 0.09 -0.13 -0.04 2.28 2.05 2pwyA1 PRO 174 HB3 -0.19 0.03 -0.02 -0.04 2.02 1.79 2pwyA1 PRO 174 HG2 -0.15 0.02 -0.03 -0.04 2.03 1.83 2pwyA1 PRO 174 HG3 -0.15 0.10 -0.06 -0.04 2.03 1.88 2pwyA1 PRO 174 HD2 -1.41 0.20 0.02 -0.04 3.68 2.46 2pwyA1 PRO 174 HD3 -0.47 0.35 -0.28 -0.04 3.65 3.21 2pwyA1 TRP 175 H -0.82 0.14 -0.30 -0.55 7.97 6.44 2pwyA1 TRP 175 HA -0.06 0.12 0.38 -0.75 4.62 4.30 2pwyA1 TRP 175 HB2 0.01 0.07 -0.05 -0.04 3.23 3.22 2pwyA1 TRP 175 HB3 -0.01 0.07 0.02 -0.04 3.23 3.27 2pwyA1 TRP 175 HD1 0.00 0.05 -0.12 -0.04 7.22 7.11 2pwyA1 TRP 175 HE1 -0.00 0.02 -0.02 -0.04 10.20 10.16 2pwyA1 TRP 175 HE3 -0.03 0.01 -0.09 -0.04 7.59 7.44 2pwyA1 TRP 175 HZ2 -0.00 0.00 0.04 -0.04 7.44 7.44 2pwyA1 TRP 175 HZ3 -0.02 0.15 0.08 -0.04 7.13 7.29 2pwyA1 TRP 175 HH2 -0.01 -0.03 0.12 -0.04 7.19 7.23 2pwyA1 LYS 176 H -0.42 0.34 -0.34 -0.55 8.42 7.45 2pwyA1 LYS 176 HA 0.07 0.12 0.39 -0.75 4.32 4.16 2pwyA1 LYS 176 HB2 -0.17 0.10 0.07 -0.04 1.87 1.83 2pwyA1 LYS 176 HB3 -0.04 -0.03 0.07 -0.04 1.79 1.74 2pwyA1 LYS 176 HG2 0.13 0.04 0.01 -0.04 1.46 1.61 2pwyA1 LYS 176 HG3 -0.06 -0.04 0.03 -0.04 1.46 1.35 2pwyA1 LYS 176 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.56 2pwyA1 LYS 176 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 2pwyA1 LYS 176 HE2 0.08 -0.04 0.01 -0.04 2.99 3.00 2pwyA1 LYS 176 HE3 0.06 0.00 0.00 -0.04 2.99 3.01 2pwyA1 VAL 177 H -0.14 0.44 -0.43 -0.55 8.24 7.56 2pwyA1 VAL 177 HA -0.09 0.17 0.82 -0.75 4.13 4.28 2pwyA1 VAL 177 HB -0.13 -0.01 0.03 -0.04 2.12 1.97 2pwyA1 VAL 177 HG13 -0.13 -0.03 -0.15 -0.04 0.97 0.62 2pwyA1 VAL 177 HG23 -0.14 0.03 -0.11 -0.04 0.95 0.69 2pwyA1 LEU 178 H -0.12 0.39 -0.23 -0.55 8.37 7.87 2pwyA1 LEU 178 HA -0.11 0.05 0.29 -0.75 4.35 3.83 2pwyA1 LEU 178 HB2 -0.50 0.13 0.05 -0.04 1.64 1.27 2pwyA1 LEU 178 HB3 -0.61 0.05 -0.10 -0.04 1.64 0.94 2pwyA1 LEU 178 HG -0.08 0.04 -0.02 -0.04 1.64 1.53 2pwyA1 LEU 178 HD13 0.05 0.02 -0.17 -0.04 0.93 0.79 2pwyA1 LEU 178 HD23 -0.28 -0.01 -0.15 -0.04 0.89 0.41 2pwyA1 GLU 179 H -0.13 0.14 -0.20 -0.55 8.60 7.86 2pwyA1 GLU 179 HA 0.03 0.14 0.47 -0.75 4.29 4.17 2pwyA1 GLU 179 HB2 0.14 0.04 0.07 -0.04 2.09 2.30 2pwyA1 GLU 179 HB3 0.01 -0.04 0.05 -0.04 1.99 1.97 2pwyA1 GLU 179 HG2 0.01 0.02 -0.21 -0.04 2.34 2.13 2pwyA1 GLU 179 HG3 0.07 0.04 0.02 -0.04 2.34 2.43 2pwyA1 LYS 180 H -0.06 0.06 -0.27 -0.55 8.42 7.59 2pwyA1 LYS 180 HA -0.06 0.11 0.39 -0.75 4.32 4.01 2pwyA1 LYS 180 HB2 -0.09 0.01 0.03 -0.04 1.87 1.78 2pwyA1 LYS 180 HB3 -0.12 -0.01 -0.04 -0.04 1.79 1.58 2pwyA1 LYS 180 HG2 -0.21 0.15 -0.08 -0.04 1.46 1.28 2pwyA1 LYS 180 HG3 -0.17 -0.05 -0.19 -0.04 1.46 1.01 2pwyA1 LYS 180 HD2 -0.11 0.04 -0.07 -0.04 1.69 1.50 2pwyA1 LYS 180 HD3 -0.07 -0.06 0.01 -0.04 1.68 1.52 2pwyA1 LYS 180 HE2 -0.06 -0.10 -0.01 -0.04 2.99 2.77 2pwyA1 LYS 180 HE3 -0.11 -0.04 -0.19 -0.04 2.99 2.61 2pwyA1 ALA 181 H -0.06 0.57 -0.14 -0.55 8.40 8.23 2pwyA1 ALA 181 HA -0.05 0.00 0.38 -0.75 4.34 3.92 2pwyA1 ALA 181 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.35 2pwyA1 ALA 182 H 0.05 0.61 -0.22 -0.55 8.40 8.29 2pwyA1 ALA 182 HA -0.27 0.05 0.38 -0.75 4.34 3.75 2pwyA1 ALA 182 HB3 -0.24 0.00 0.07 -0.04 1.41 1.20 2pwyA1 LEU 183 H -0.04 0.37 -0.27 -0.55 8.37 7.88 2pwyA1 LEU 183 HA -0.03 0.03 0.46 -0.75 4.35 4.06 2pwyA1 LEU 183 HB2 -0.02 0.00 0.10 -0.04 1.64 1.68 2pwyA1 LEU 183 HB3 -0.02 0.12 0.14 -0.04 1.64 1.83 2pwyA1 LEU 183 HG 0.01 -0.04 -0.28 -0.04 1.64 1.30 2pwyA1 LEU 183 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.90 2pwyA1 LEU 183 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 2pwyA1 ALA 184 H -0.02 0.47 -0.15 -0.55 8.40 8.16 2pwyA1 ALA 184 HA 0.14 0.07 0.30 -0.75 4.34 4.09 2pwyA1 ALA 184 HB3 -0.13 -0.02 0.02 -0.04 1.41 1.24 2pwyA1 LEU 185 H 0.04 0.46 -0.25 -0.55 8.37 8.08 2pwyA1 LEU 185 HA 0.13 0.04 0.28 -0.75 4.35 4.05 2pwyA1 LEU 185 HB2 0.12 -0.09 -0.08 -0.04 1.64 1.55 2pwyA1 LEU 185 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 2pwyA1 LEU 185 HG 0.07 0.25 -0.38 -0.04 1.64 1.53 2pwyA1 LEU 185 HD13 0.12 -0.01 -0.31 -0.04 0.93 0.69 2pwyA1 LEU 185 HD23 0.26 -0.05 -0.47 -0.04 0.89 0.58 2pwyA1 LYS 186 H 0.08 0.59 0.24 -0.55 8.42 8.78 2pwyA1 LYS 186 HA 0.02 0.03 0.50 -0.75 4.32 4.13 2pwyA1 LYS 186 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 2pwyA1 LYS 186 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 2pwyA1 LYS 186 HG2 0.02 0.11 0.03 -0.04 1.46 1.57 2pwyA1 LYS 186 HG3 0.04 -0.04 -0.24 -0.04 1.46 1.18 2pwyA1 LYS 186 HD2 0.03 -0.05 -0.15 -0.04 1.69 1.48 2pwyA1 LYS 186 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 2pwyA1 LYS 186 HE2 -0.01 0.10 -0.02 -0.04 2.99 3.02 2pwyA1 LYS 186 HE3 -0.01 -0.02 -0.44 -0.04 2.99 2.47 2pwyA1 PRO 187 HA -0.00 0.17 0.40 -0.51 4.44 4.49 2pwyA1 PRO 187 HB2 0.01 -0.05 0.10 -0.04 2.28 2.29 2pwyA1 PRO 187 HB3 0.02 -0.05 0.17 -0.04 2.02 2.12 2pwyA1 PRO 187 HG2 0.01 -0.10 0.16 -0.04 2.03 2.06 2pwyA1 PRO 187 HG3 0.01 0.12 0.11 -0.04 2.03 2.23 2pwyA1 PRO 187 HD2 0.01 0.06 0.26 -0.04 3.68 3.96 2pwyA1 PRO 187 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 2pwyA1 ASP 188 H -0.02 0.61 0.10 -0.55 8.40 8.54 2pwyA1 ASP 188 HA -0.09 0.03 0.33 -0.75 4.63 4.15 2pwyA1 ASP 188 HB2 -0.02 -0.12 -0.40 -0.04 2.71 2.14 2pwyA1 ASP 188 HB3 -0.03 0.10 0.12 -0.04 2.70 2.84 2pwyA1 ARG 189 H -0.08 0.38 -0.46 -0.55 8.46 7.76 2pwyA1 ARG 189 HA -0.22 0.16 0.81 -0.75 4.34 4.33 2pwyA1 ARG 189 HB2 0.03 0.09 0.00 -0.04 1.90 1.98 2pwyA1 ARG 189 HB3 0.08 0.14 0.19 -0.04 1.80 2.17 2pwyA1 ARG 189 HG2 0.00 0.07 -0.23 -0.04 1.67 1.48 2pwyA1 ARG 189 HG3 0.05 -0.07 0.03 -0.04 1.67 1.64 2pwyA1 ARG 189 HD2 0.06 0.03 -0.03 -0.04 3.22 3.24 2pwyA1 ARG 189 HD3 0.06 -0.09 -0.02 -0.04 3.22 3.13 2pwyA1 PHE 190 H 0.22 0.30 0.24 -0.55 8.34 8.54 2pwyA1 PHE 190 HA 0.12 0.31 1.06 -0.75 4.62 5.35 2pwyA1 PHE 190 HB2 0.05 0.01 0.11 -0.04 3.15 3.28 2pwyA1 PHE 190 HB3 0.05 -0.04 -0.05 -0.04 3.06 2.97 2pwyA1 PHE 190 HD2 0.06 0.01 -0.13 -0.04 7.28 7.19 2pwyA1 PHE 190 HE2 0.06 -0.05 -0.07 -0.04 7.38 7.28 2pwyA1 PHE 190 HZ 0.06 -0.06 -0.03 -0.04 7.32 7.24 2pwyA1 LEU 191 H 0.16 0.59 0.37 -0.55 8.37 8.94 2pwyA1 LEU 191 HA 0.05 0.21 0.89 -0.75 4.35 4.75 2pwyA1 LEU 191 HB2 -0.04 0.04 0.01 -0.04 1.64 1.62 2pwyA1 LEU 191 HB3 -0.30 -0.05 0.10 -0.04 1.64 1.34 2pwyA1 LEU 191 HG -0.09 0.08 -0.08 -0.04 1.64 1.51 2pwyA1 LEU 191 HD13 -0.30 -0.02 -0.15 -0.04 0.93 0.42 2pwyA1 LEU 191 HD23 -0.19 -0.03 -0.36 -0.04 0.89 0.27 2pwyA1 VAL 192 H 0.01 0.67 0.33 -0.55 8.24 8.71 2pwyA1 VAL 192 HA 0.01 0.38 1.10 -0.75 4.13 4.87 2pwyA1 VAL 192 HB 0.01 -0.04 0.08 -0.04 2.12 2.14 2pwyA1 VAL 192 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 2pwyA1 VAL 192 HG23 0.02 -0.00 -0.31 -0.04 0.95 0.62 2pwyA1 ALA 193 H 0.00 0.69 0.35 -0.55 8.40 8.89 2pwyA1 ALA 193 HA 0.01 0.25 1.12 -0.75 4.34 4.96 2pwyA1 ALA 193 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.32 2pwyA1 TYR 194 H 0.12 0.51 0.33 -0.55 8.29 8.70 2pwyA1 TYR 194 HA -0.01 0.27 0.84 -0.75 4.56 4.90 2pwyA1 TYR 194 HB2 -0.06 0.02 0.03 -0.04 3.06 3.01 2pwyA1 TYR 194 HB3 -0.05 -0.02 0.33 -0.04 2.98 3.21 2pwyA1 TYR 194 HD2 -0.07 0.01 -0.10 -0.04 7.15 6.94 2pwyA1 TYR 194 HE2 -0.08 -0.00 -0.09 -0.04 6.85 6.64 2pwyA1 LEU 195 H -0.14 0.73 0.27 -0.55 8.37 8.68 2pwyA1 LEU 195 HA -0.03 0.19 0.91 -0.75 4.35 4.67 2pwyA1 LEU 195 HB2 0.09 0.03 -0.01 -0.04 1.64 1.70 2pwyA1 LEU 195 HB3 0.09 -0.10 -0.05 -0.04 1.64 1.55 2pwyA1 LEU 195 HG 0.03 -0.01 -0.61 -0.04 1.64 1.01 2pwyA1 LEU 195 HD13 0.11 -0.03 -0.29 -0.04 0.93 0.68 2pwyA1 LEU 195 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 2pwyA1 PRO 196 HA -0.08 0.12 0.64 -0.51 4.44 4.61 2pwyA1 PRO 196 HB2 0.06 -0.03 0.05 -0.04 2.28 2.32 2pwyA1 PRO 196 HB3 -0.01 0.19 0.16 -0.04 2.02 2.32 2pwyA1 PRO 196 HG2 0.02 0.02 0.10 -0.04 2.03 2.13 2pwyA1 PRO 196 HG3 -0.05 0.08 0.07 -0.04 2.03 2.09 2pwyA1 PRO 196 HD2 0.03 0.05 0.23 -0.04 3.68 3.96 2pwyA1 PRO 196 HD3 -0.03 0.19 0.19 -0.04 3.65 3.96 2pwyA1 ASN 197 H 0.13 0.11 -0.07 -0.55 8.53 8.16 2pwyA1 ASN 197 HA 0.20 0.26 0.74 -0.75 4.76 5.20 2pwyA1 ASN 197 HB2 0.09 -0.04 0.14 -0.04 2.88 3.03 2pwyA1 ASN 197 HB3 0.06 -0.11 0.06 -0.04 2.79 2.76 2pwyA1 ASN 197 HD21 0.06 0.09 0.00 -0.04 7.03 7.14 2pwyA1 ASN 197 HD22 0.08 -0.03 0.06 -0.04 7.74 7.80 2pwyA1 ILE 198 H 0.07 0.26 0.18 -0.55 8.25 8.22 2pwyA1 ILE 198 HA -0.50 0.12 0.47 -0.75 4.18 3.52 2pwyA1 ILE 198 HB -0.28 0.07 0.13 -0.04 1.89 1.77 2pwyA1 ILE 198 HG12 -0.24 0.07 0.01 -0.04 1.49 1.28 2pwyA1 ILE 198 HG13 -0.25 -0.03 0.03 -0.04 1.21 0.91 2pwyA1 ILE 198 HG23 -0.08 0.01 -0.06 -0.04 0.93 0.76 2pwyA1 ILE 198 HD13 -0.85 0.01 0.01 -0.04 0.88 0.01 2pwyA1 THR 199 H -0.02 0.08 -0.19 -0.55 8.28 7.61 2pwyA1 THR 199 HA -0.06 0.13 0.46 -0.75 4.39 4.17 2pwyA1 THR 199 HB -0.02 0.07 -0.01 -0.04 4.32 4.32 2pwyA1 THR 199 HG23 -0.02 0.02 0.03 -0.04 1.22 1.21 2pwyA1 GLN 200 H 0.06 0.08 -0.25 -0.55 8.47 7.81 2pwyA1 GLN 200 HA 0.22 0.08 0.46 -0.75 4.36 4.36 2pwyA1 GLN 200 HB2 0.13 0.12 0.14 -0.04 2.15 2.50 2pwyA1 GLN 200 HB3 0.26 0.06 0.03 -0.04 2.02 2.33 2pwyA1 GLN 200 HG2 0.32 0.09 0.10 -0.04 2.40 2.88 2pwyA1 GLN 200 HG3 0.14 -0.10 0.07 -0.04 2.39 2.46 2pwyA1 GLN 200 HE21 0.05 -0.05 0.12 -0.04 6.97 7.05 2pwyA1 GLN 200 HE22 0.11 0.20 0.18 -0.04 7.69 8.14 2pwyA1 VAL 201 H -0.01 0.38 -0.17 -0.55 8.24 7.90 2pwyA1 VAL 201 HA 0.04 0.03 0.38 -0.75 4.13 3.82 2pwyA1 VAL 201 HB -0.23 0.12 0.17 -0.04 2.12 2.14 2pwyA1 VAL 201 HG13 -0.12 0.00 -0.14 -0.04 0.97 0.68 2pwyA1 VAL 201 HG23 -0.15 0.03 -0.06 -0.04 0.95 0.73 2pwyA1 LEU 202 H -0.08 0.54 -0.13 -0.55 8.37 8.15 2pwyA1 LEU 202 HA -0.06 0.04 0.36 -0.75 4.35 3.94 2pwyA1 LEU 202 HB2 -0.08 0.05 0.15 -0.04 1.64 1.72 2pwyA1 LEU 202 HB3 -0.07 -0.01 0.02 -0.04 1.64 1.54 2pwyA1 LEU 202 HG -0.11 0.08 0.07 -0.04 1.64 1.64 2pwyA1 LEU 202 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.75 2pwyA1 LEU 202 HD23 -0.07 -0.00 -0.01 -0.04 0.89 0.78 2pwyA1 GLU 203 H -0.10 0.47 -0.21 -0.55 8.60 8.22 2pwyA1 GLU 203 HA -0.26 0.03 0.46 -0.75 4.29 3.77 2pwyA1 GLU 203 HB2 -0.37 0.05 0.13 -0.04 2.09 1.86 2pwyA1 GLU 203 HB3 -0.55 0.07 0.17 -0.04 1.99 1.63 2pwyA1 GLU 203 HG2 -1.98 -0.05 -0.12 -0.04 2.34 0.14 2pwyA1 GLU 203 HG3 -0.72 -0.00 0.06 -0.04 2.34 1.65 2pwyA1 LEU 204 H 0.12 0.63 -0.12 -0.55 8.37 8.45 2pwyA1 LEU 204 HA 0.34 -0.06 0.40 -0.75 4.35 4.28 2pwyA1 LEU 204 HB2 0.40 -0.07 0.05 -0.04 1.64 1.98 2pwyA1 LEU 204 HB3 0.15 0.14 0.13 -0.04 1.64 2.01 2pwyA1 LEU 204 HG 0.05 0.06 -0.32 -0.04 1.64 1.39 2pwyA1 LEU 204 HD13 0.09 -0.04 -0.14 -0.04 0.93 0.80 2pwyA1 LEU 204 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 2pwyA1 VAL 205 H 0.02 0.60 -0.12 -0.55 8.24 8.19 2pwyA1 VAL 205 HA 0.02 0.01 0.35 -0.75 4.13 3.76 2pwyA1 VAL 205 HB -0.02 0.08 0.15 -0.04 2.12 2.29 2pwyA1 VAL 205 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2pwyA1 VAL 205 HG23 0.00 0.01 -0.02 -0.04 0.95 0.91 2pwyA1 ARG 206 H -0.04 0.51 -0.16 -0.55 8.46 8.22 2pwyA1 ARG 206 HA -0.01 0.05 0.44 -0.75 4.34 4.06 2pwyA1 ALA 207 H -0.03 0.57 -0.07 -0.55 8.40 8.32 2pwyA1 ALA 207 HA 0.03 0.02 0.37 -0.75 4.34 4.00 2pwyA1 ALA 207 HB3 0.11 -0.01 0.10 -0.04 1.41 1.57 2pwyA1 ALA 208 H 0.08 0.58 -0.26 -0.55 8.40 8.26 2pwyA1 ALA 208 HA 0.22 -0.03 0.35 -0.75 4.34 4.12 2pwyA1 ALA 208 HB3 0.04 0.01 -0.00 -0.04 1.41 1.42 2pwyA1 GLU 209 H 0.05 0.37 -0.45 -0.55 8.60 8.02 2pwyA1 GLU 209 HA 0.05 0.13 0.64 -0.75 4.29 4.36 2pwyA1 GLU 209 HB2 0.02 0.23 0.16 -0.04 2.09 2.46 2pwyA1 GLU 209 HB3 0.04 -0.08 0.16 -0.04 1.99 2.07 2pwyA1 GLU 209 HG2 0.07 -0.04 0.08 -0.04 2.34 2.42 2pwyA1 GLU 209 HG3 0.05 0.11 0.07 -0.04 2.34 2.54 2pwyA1 ALA 210 H 0.02 0.42 -0.41 -0.55 8.40 7.89 2pwyA1 ALA 210 HA -0.14 0.13 0.81 -0.75 4.34 4.39 2pwyA1 ALA 210 HB3 -0.19 -0.00 0.11 -0.04 1.41 1.29 2pwyA1 HIS 211 H -0.08 0.48 -0.22 -0.55 8.41 8.05 2pwyA1 HIS 211 HA -0.21 0.16 0.80 -0.75 4.63 4.63 2pwyA1 HIS 211 HB2 0.12 0.01 -0.03 -0.04 3.26 3.33 2pwyA1 HIS 211 HB3 -0.08 0.03 -0.03 -0.04 3.20 3.08 2pwyA1 HIS 211 HD2 -0.04 0.04 -0.09 -0.04 6.97 6.84 2pwyA1 HIS 211 HE1 0.05 -0.03 -0.06 -0.04 7.75 7.67 2pwyA1 PRO 212 HA -2.65 0.15 0.60 -0.51 4.44 2.03 2pwyA1 PRO 212 HB2 -0.36 0.01 0.24 -0.04 2.28 2.13 2pwyA1 PRO 212 HB3 -0.36 0.03 0.10 -0.04 2.02 1.75 2pwyA1 PRO 212 HG2 -0.50 0.05 0.10 -0.04 2.03 1.63 2pwyA1 PRO 212 HG3 -0.23 0.05 0.06 -0.04 2.03 1.88 2pwyA1 PRO 212 HD2 -0.21 0.06 0.14 -0.04 3.68 3.62 2pwyA1 PRO 212 HD3 -0.25 0.12 0.13 -0.04 3.65 3.61 2pwyA1 PHE 213 H -0.68 0.77 0.03 -0.55 8.34 7.91 2pwyA1 PHE 213 HA -0.17 0.24 0.82 -0.75 4.62 4.76 2pwyA1 PHE 213 HB2 -0.12 0.08 -0.06 -0.04 3.15 3.00 2pwyA1 PHE 213 HB3 -0.04 -0.07 -0.21 -0.04 3.06 2.70 2pwyA1 PHE 213 HD2 -0.07 0.01 -0.36 -0.04 7.28 6.81 2pwyA1 PHE 213 HE2 -0.10 0.04 -0.16 -0.04 7.38 7.11 2pwyA1 PHE 213 HZ -0.08 -0.03 -0.41 -0.04 7.32 6.76 2pwyA1 ARG 214 H 0.32 0.73 0.26 -0.55 8.46 9.22 2pwyA1 ARG 214 HA 0.31 0.13 0.88 -0.75 4.34 4.91 2pwyA1 ARG 214 HB2 0.44 0.00 -0.00 -0.04 1.90 2.30 2pwyA1 ARG 214 HB3 0.25 -0.01 0.10 -0.04 1.80 2.11 2pwyA1 ARG 214 HG2 0.15 0.07 -0.13 -0.04 1.67 1.72 2pwyA1 ARG 214 HG3 0.18 -0.03 0.07 -0.04 1.67 1.85 2pwyA1 ARG 214 HD2 0.08 -0.01 -0.01 -0.04 3.22 3.24 2pwyA1 ARG 214 HD3 0.11 -0.02 0.01 -0.04 3.22 3.28 2pwyA1 LEU 215 H 0.15 0.15 0.10 -0.55 8.37 8.23 2pwyA1 LEU 215 HA 0.10 0.06 0.60 -0.75 4.35 4.35 2pwyA1 LEU 215 HB2 0.07 0.02 0.08 -0.04 1.64 1.77 2pwyA1 LEU 215 HB3 0.08 -0.00 0.10 -0.04 1.64 1.78 2pwyA1 LEU 215 HG 0.06 0.02 -0.35 -0.04 1.64 1.32 2pwyA1 LEU 215 HD13 0.04 0.02 -0.03 -0.04 0.93 0.92 2pwyA1 LEU 215 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.78 2pwyA1 GLU 216 H 0.11 0.56 0.45 -0.55 8.60 9.18 2pwyA1 GLU 216 HA 0.12 0.19 0.97 -0.75 4.29 4.82 2pwyA1 GLU 216 HB2 0.21 0.01 -0.06 -0.04 2.09 2.21 2pwyA1 GLU 216 HB3 0.19 -0.02 -0.05 -0.04 1.99 2.06 2pwyA1 GLU 216 HG2 0.21 0.09 -0.20 -0.04 2.34 2.41 2pwyA1 GLU 216 HG3 0.40 0.03 -0.16 -0.04 2.34 2.57 2pwyA1 ARG 217 H 0.07 0.37 0.36 -0.55 8.46 8.71 2pwyA1 ARG 217 HA 0.04 0.19 0.85 -0.75 4.34 4.67 2pwyA1 ARG 217 HB2 0.03 -0.11 -0.01 -0.04 1.90 1.76 2pwyA1 ARG 217 HB3 0.03 0.01 -0.03 -0.04 1.80 1.76 2pwyA1 ARG 217 HG2 0.04 -0.10 -0.55 -0.04 1.67 1.03 2pwyA1 ARG 217 HG3 -0.02 0.02 -0.12 -0.04 1.67 1.51 2pwyA1 ARG 217 HD2 0.03 0.10 0.03 -0.04 3.22 3.35 2pwyA1 ARG 217 HD3 0.02 0.03 -0.09 -0.04 3.22 3.14 2pwyA1 VAL 218 H 0.04 0.30 0.15 -0.55 8.24 8.17 2pwyA1 VAL 218 HA 0.05 0.31 0.73 -0.75 4.13 4.47 2pwyA1 VAL 218 HB 0.01 -0.01 0.15 -0.04 2.12 2.24 2pwyA1 VAL 218 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 2pwyA1 VAL 218 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 2pwyA1 LEU 219 H 0.10 0.62 0.31 -0.55 8.37 8.84 2pwyA1 LEU 219 HA 0.10 0.18 0.81 -0.75 4.35 4.69 2pwyA1 LEU 219 HB2 0.05 0.03 0.08 -0.04 1.64 1.76 2pwyA1 LEU 219 HB3 0.05 0.08 -0.17 -0.04 1.64 1.56 2pwyA1 LEU 219 HG 0.04 0.00 -0.06 -0.04 1.64 1.58 2pwyA1 LEU 219 HD13 0.02 -0.01 -0.35 -0.04 0.93 0.55 2pwyA1 LEU 219 HD23 0.02 0.02 -0.12 -0.04 0.89 0.77 2pwyA1 GLU 220 H 0.07 0.27 0.18 -0.55 8.60 8.58 2pwyA1 GLU 220 HA -0.06 0.16 0.95 -0.75 4.29 4.58 2pwyA1 GLU 220 HB2 0.03 0.01 0.11 -0.04 2.09 2.19 2pwyA1 GLU 220 HB3 -0.07 0.07 -0.01 -0.04 1.99 1.94 2pwyA1 GLU 220 HG2 -0.24 0.01 -0.06 -0.04 2.34 2.01 2pwyA1 GLU 220 HG3 0.23 -0.07 -0.15 -0.04 2.34 2.31 2pwyA1 VAL 221 H -0.09 0.17 0.11 -0.55 8.24 7.87 2pwyA1 VAL 221 HA 0.03 0.15 0.72 -0.75 4.13 4.28 2pwyA1 VAL 221 HB -0.15 -0.09 -0.01 -0.04 2.12 1.83 2pwyA1 VAL 221 HG13 -0.09 0.05 -0.23 -0.04 0.97 0.65 2pwyA1 VAL 221 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.83 2pwyA1 GLY 222 H 0.11 0.28 0.15 -0.55 8.43 8.42 2pwyA1 GLY 222 HA2 0.01 0.14 0.71 -0.51 4.01 4.37 2pwyA1 GLY 222 HA3 0.08 0.07 0.26 -0.51 4.01 3.91 2pwyA1 TRP 223 H 0.17 0.23 -0.03 -0.55 7.97 7.79 2pwyA1 TRP 223 HA 0.02 0.20 0.76 -0.75 4.62 4.85 2pwyA1 TRP 223 HB2 0.00 -0.06 0.13 -0.04 3.23 3.27 2pwyA1 TRP 223 HB3 0.02 0.05 -0.00 -0.04 3.23 3.26 2pwyA1 TRP 223 HD1 0.00 0.25 -0.43 -0.04 7.22 7.01 2pwyA1 TRP 223 HE1 0.00 0.05 -0.06 -0.04 10.20 10.16 2pwyA1 TRP 223 HE3 0.03 0.01 -0.04 -0.04 7.59 7.55 2pwyA1 TRP 223 HZ2 0.02 0.05 -0.04 -0.04 7.44 7.43 2pwyA1 TRP 223 HZ3 0.05 -0.01 -0.07 -0.04 7.13 7.06 2pwyA1 TRP 223 HH2 0.06 0.02 -0.11 -0.04 7.19 7.12 2pwyA1 ARG 224 H 0.18 0.23 -0.09 -0.55 8.46 8.22 2pwyA1 ARG 224 HA 0.11 0.08 0.56 -0.75 4.34 4.33 2pwyA1 ARG 224 HB2 0.11 -0.01 0.01 -0.04 1.90 1.96 2pwyA1 ARG 224 HB3 0.17 0.00 0.13 -0.04 1.80 2.06 2pwyA1 ARG 224 HG2 0.06 0.02 -0.20 -0.04 1.67 1.50 2pwyA1 ARG 224 HG3 0.01 0.03 -0.03 -0.04 1.67 1.64 2pwyA1 ARG 224 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 2pwyA1 ARG 224 HD3 0.15 -0.01 -0.02 -0.04 3.22 3.29 2pwyA1 GLU 225 H 0.10 0.17 0.22 -0.55 8.60 8.54 2pwyA1 GLU 225 HA 0.18 0.08 0.54 -0.75 4.29 4.34 2pwyA1 GLU 225 HB2 0.06 -0.03 0.11 -0.04 2.09 2.18 2pwyA1 GLU 225 HB3 0.09 0.09 0.04 -0.04 1.99 2.17 2pwyA1 GLU 225 HG2 0.15 0.12 0.04 -0.04 2.34 2.61 2pwyA1 GLU 225 HG3 0.10 -0.01 0.06 -0.04 2.34 2.45 2pwyA1 TRP 226 H 0.31 0.18 0.19 -0.55 7.97 8.10 2pwyA1 TRP 226 HA -0.10 0.08 0.99 -0.75 4.62 4.85 2pwyA1 TRP 226 HB2 -0.07 -0.02 0.00 -0.04 3.23 3.10 2pwyA1 TRP 226 HB3 -0.11 0.06 -0.23 -0.04 3.23 2.90 2pwyA1 TRP 226 HD1 -0.03 0.10 -0.27 -0.04 7.22 6.98 2pwyA1 TRP 226 HE1 -0.01 0.00 -0.08 -0.04 10.20 10.06 2pwyA1 TRP 226 HE3 -0.08 0.01 -0.32 -0.04 7.59 7.16 2pwyA1 TRP 226 HZ2 -0.00 -0.01 -0.04 -0.04 7.44 7.35 2pwyA1 TRP 226 HZ3 -0.01 0.11 -0.26 -0.04 7.13 6.93 2pwyA1 TRP 226 HH2 0.00 0.01 -0.05 -0.04 7.19 7.12 2pwyA1 GLU 227 H -0.26 0.75 0.19 -0.55 8.60 8.74 2pwyA1 GLU 227 HA -0.06 0.15 0.82 -0.75 4.29 4.44 2pwyA1 GLU 227 HB2 -0.22 -0.03 0.02 -0.04 2.09 1.82 2pwyA1 GLU 227 HB3 -0.76 0.03 0.09 -0.04 1.99 1.31 2pwyA1 GLU 227 HG2 -0.18 -0.03 -0.39 -0.04 2.34 1.69 2pwyA1 GLU 227 HG3 -0.09 0.04 -0.07 -0.04 2.34 2.18 2pwyA1 VAL 228 H -0.01 0.27 -0.01 -0.55 8.24 7.94 2pwyA1 VAL 228 HA -0.00 0.28 0.90 -0.75 4.13 4.56 2pwyA1 VAL 228 HB 0.00 -0.00 0.09 -0.04 2.12 2.17 2pwyA1 VAL 228 HG13 -0.00 0.00 -0.07 -0.04 0.97 0.86 2pwyA1 VAL 228 HG23 0.09 -0.02 -0.27 -0.04 0.95 0.71 2pwyA1 ARG 229 H -0.01 0.51 -0.08 -0.55 8.46 8.34 2pwyA1 ARG 229 HA 0.01 0.09 0.56 -0.75 4.34 4.25 2pwyA1 LEU 230 H 0.01 0.11 0.01 -0.55 8.37 7.95 2pwyA1 LEU 230 HA 0.03 0.03 0.12 -0.75 4.35 3.77 2pwyA1 LEU 230 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 2pwyA1 LEU 230 HB3 0.01 0.03 -0.00 -0.04 1.64 1.64 2pwyA1 LEU 230 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 2pwyA1 LEU 230 HD13 -0.00 0.00 -0.01 -0.04 0.93 0.88 2pwyA1 LEU 230 HD23 0.01 0.03 -0.08 -0.04 0.89 0.80 2pwyA1 PRO 231 HA 0.03 0.02 0.25 -0.51 4.44 4.23 2pwyA1 PRO 231 HB2 0.04 0.02 0.09 -0.04 2.28 2.39 2pwyA1 PRO 231 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 2pwyA1 PRO 231 HG2 0.04 0.02 -0.01 -0.04 2.03 2.04 2pwyA1 PRO 231 HG3 0.03 0.01 0.08 -0.04 2.03 2.11 2pwyA1 PRO 231 HD2 0.03 0.11 0.17 -0.04 3.68 3.95 2pwyA1 PRO 231 HD3 0.03 0.11 0.43 -0.04 3.65 4.18 2pwyA1 VAL 232 H 0.04 0.53 0.03 -0.55 8.24 8.29 2pwyA1 VAL 232 HA 0.10 0.08 0.64 -0.75 4.13 4.20 2pwyA1 VAL 232 HB 0.03 0.08 0.10 -0.04 2.12 2.28 2pwyA1 VAL 232 HG13 0.07 0.00 -0.15 -0.04 0.97 0.85 2pwyA1 VAL 232 HG23 0.09 0.00 0.00 -0.04 0.95 1.00 2pwyA1 ALA 233 H 0.13 0.21 0.04 -0.55 8.40 8.24 2pwyA1 ALA 233 HA 0.06 0.26 0.63 -0.75 4.34 4.53 2pwyA1 ALA 233 HB3 0.16 0.01 -0.04 -0.04 1.41 1.50 2pwyA1 HIS 234 H -0.28 0.59 0.24 -0.55 8.41 8.42 2pwyA1 HIS 234 HA -0.50 0.12 0.54 -0.75 4.63 4.03 2pwyA1 HIS 234 HB2 -0.36 0.09 0.09 -0.04 3.26 3.05 2pwyA1 HIS 234 HB3 -0.14 0.06 -0.03 -0.04 3.20 3.04 2pwyA1 HIS 234 HD2 -0.08 -0.07 -0.14 -0.04 6.97 6.64 2pwyA1 HIS 234 HE1 -1.29 -0.14 -0.02 -0.04 7.75 6.25 2pwyA1 PRO 235 HA -1.01 0.08 0.65 -0.51 4.44 3.64 2pwyA1 PRO 235 HB2 -0.39 0.05 -0.03 -0.04 2.28 1.88 2pwyA1 PRO 235 HB3 -0.51 0.04 0.02 -0.04 2.02 1.53 2pwyA1 PRO 235 HG2 -0.52 0.03 0.04 -0.04 2.03 1.54 2pwyA1 PRO 235 HG3 -1.51 0.03 0.02 -0.04 2.03 0.53 2pwyA1 PRO 235 HD2 -0.59 0.11 0.19 -0.04 3.68 3.35 2pwyA1 PRO 235 HD3 -1.92 0.12 0.13 -0.04 3.65 1.93 2pwyA1 ARG 236 H -0.21 0.71 0.30 -0.55 8.46 8.70 2pwyA1 ARG 236 HA -0.22 -0.03 0.32 -0.75 4.34 3.66 2pwyA1 ARG 236 HB2 -0.04 0.02 0.01 -0.04 1.90 1.85 2pwyA1 ARG 236 HB3 -0.02 -0.01 -0.00 -0.04 1.80 1.72 2pwyA1 ARG 236 HG2 -0.11 -0.04 -0.19 -0.04 1.67 1.29 2pwyA1 ARG 236 HG3 -0.03 -0.02 -0.51 -0.04 1.67 1.06 2pwyA1 ARG 236 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.16 2pwyA1 ARG 236 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2pwyA1 PHE 237 H -0.13 0.07 0.14 -0.55 8.34 7.87 2pwyA1 PHE 237 HA -0.04 0.12 0.35 -0.75 4.62 4.29 2pwyA1 PHE 237 HB2 0.01 -0.05 0.11 -0.04 3.15 3.18 2pwyA1 PHE 237 HB3 -0.03 0.00 0.03 -0.04 3.06 3.02 2pwyA1 PHE 237 HD2 -0.06 0.01 0.02 -0.04 7.28 7.21 2pwyA1 PHE 237 HE2 -0.23 -0.00 -0.01 -0.04 7.38 7.10 2pwyA1 PHE 237 HZ -0.50 -0.01 -0.02 -0.04 7.32 6.75 2pwyA1 GLN 238 H 0.11 0.06 -0.16 -0.55 8.47 7.93 2pwyA1 GLN 238 HA 0.05 0.17 0.86 -0.75 4.36 4.68 2pwyA1 GLN 239 H 0.01 0.22 0.08 -0.55 8.47 8.24 2pwyA1 GLN 239 HA 0.01 0.15 0.87 -0.75 4.36 4.64 2pwyA1 GLN 239 HB2 -0.00 -0.02 -0.18 -0.04 2.15 1.91 2pwyA1 GLN 239 HB3 0.01 0.07 -0.03 -0.04 2.02 2.02 2pwyA1 GLN 239 HG2 -0.00 0.07 -0.41 -0.04 2.40 2.01 2pwyA1 GLN 239 HG3 -0.01 0.00 -0.10 -0.04 2.39 2.24 2pwyA1 GLN 239 HE21 -0.06 0.39 0.18 -0.04 6.97 7.44 2pwyA1 GLN 239 HE22 -0.09 0.30 -0.07 -0.04 7.69 7.79 2pwyA1 VAL 240 H -0.01 0.15 0.11 -0.55 8.24 7.94 2pwyA1 VAL 240 HA -0.06 0.07 0.68 -0.75 4.13 4.07 2pwyA1 VAL 240 HB -0.09 -0.01 0.15 -0.04 2.12 2.13 2pwyA1 VAL 240 HG13 -0.30 -0.01 -0.13 -0.04 0.97 0.48 2pwyA1 VAL 240 HG23 -0.04 0.01 0.06 -0.04 0.95 0.95 2pwyA1 GLY 241 H -0.05 0.17 0.16 -0.55 8.43 8.16 2pwyA1 GLY 241 HA2 -0.02 0.10 0.42 -0.51 4.01 3.99 2pwyA1 GLY 241 HA3 -0.02 0.03 0.28 -0.51 4.01 3.79 2pwyA1 HIS 242 H -0.08 0.20 0.01 -0.55 8.41 8.00 2pwyA1 HIS 242 HA -0.23 0.12 0.61 -0.75 4.63 4.38 2pwyA1 HIS 242 HB2 -0.16 0.12 -0.26 -0.04 3.26 2.92 2pwyA1 HIS 242 HB3 -0.15 -0.03 -0.08 -0.04 3.20 2.90 2pwyA1 HIS 242 HD2 -0.16 -0.02 -0.18 -0.04 6.97 6.56 2pwyA1 HIS 242 HE1 -1.84 -0.04 -0.25 -0.04 7.75 5.58 2pwyA1 THR 243 H -0.81 0.13 0.11 -0.55 8.28 7.16 2pwyA1 THR 243 HA -0.48 0.20 0.76 -0.75 4.39 4.12 2pwyA1 THR 243 HB -0.30 -0.02 0.06 -0.04 4.32 4.02 2pwyA1 THR 243 HG23 -1.00 0.00 -0.09 -0.04 1.22 0.09 2pwyA1 ALA 244 H -0.72 0.21 0.24 -0.55 8.40 7.59 2pwyA1 ALA 244 HA -0.58 0.17 0.52 -0.75 4.34 3.71 2pwyA1 ALA 244 HB3 -1.11 -0.00 -0.25 -0.04 1.41 0.00 2pwyA1 PHE 245 H 0.02 0.70 0.28 -0.55 8.34 8.78 2pwyA1 PHE 245 HA -0.04 0.21 0.94 -0.75 4.62 4.98 2pwyA1 PHE 245 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.12 2pwyA1 PHE 245 HB3 -0.01 0.05 -0.00 -0.04 3.06 3.06 2pwyA1 PHE 245 HD2 0.03 0.09 -0.23 -0.04 7.28 7.13 2pwyA1 PHE 245 HE2 -0.04 -0.02 -0.05 -0.04 7.38 7.23 2pwyA1 PHE 245 HZ -0.15 -0.00 -0.02 -0.04 7.32 7.10 2pwyA1 LEU 246 H 0.10 0.70 0.37 -0.55 8.37 9.00 2pwyA1 LEU 246 HA 0.06 0.34 1.02 -0.75 4.35 5.01 2pwyA1 LEU 246 HB2 0.04 -0.05 0.06 -0.04 1.64 1.64 2pwyA1 LEU 246 HB3 0.03 0.05 -0.08 -0.04 1.64 1.61 2pwyA1 LEU 246 HG -0.00 -0.03 -0.11 -0.04 1.64 1.46 2pwyA1 LEU 246 HD13 -0.00 0.00 -0.12 -0.04 0.93 0.77 2pwyA1 LEU 246 HD23 0.13 0.01 -0.19 -0.04 0.89 0.80 2pwyA1 VAL 247 H 0.04 0.65 0.31 -0.55 8.24 8.69 2pwyA1 VAL 247 HA 0.04 0.32 1.08 -0.75 4.13 4.81 2pwyA1 VAL 247 HB 0.02 -0.09 0.14 -0.04 2.12 2.15 2pwyA1 VAL 247 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 2pwyA1 VAL 247 HG23 0.04 -0.01 -0.14 -0.04 0.95 0.80 2pwyA1 ALA 248 H 0.04 0.61 0.35 -0.55 8.40 8.85 2pwyA1 ALA 248 HA 0.05 0.35 1.13 -0.75 4.34 5.12 2pwyA1 ALA 248 HB3 0.04 -0.01 0.03 -0.04 1.41 1.44 2pwyA1 LEU 249 H 0.07 0.80 0.42 -0.55 8.37 9.11 2pwyA1 LEU 249 HA 0.12 0.18 0.98 -0.75 4.35 4.88 2pwyA1 LEU 249 HB2 -0.33 -0.05 0.01 -0.04 1.64 1.22 2pwyA1 LEU 249 HB3 -0.04 0.03 -0.13 -0.04 1.64 1.47 2pwyA1 LEU 249 HG -0.14 -0.03 -0.29 -0.04 1.64 1.14 2pwyA1 LEU 249 HD13 -0.54 -0.01 -0.17 -0.04 0.93 0.17 2pwyA1 LEU 249 HD23 -0.01 0.01 -0.24 -0.04 0.89 0.62 2pwyA1 ARG 250 H 0.21 0.69 0.29 -0.55 8.46 9.10 2pwyA1 ARG 250 HA -0.14 0.33 0.97 -0.75 4.34 4.75 2pwyA1 ARG 250 HB2 0.06 -0.05 -0.04 -0.04 1.90 1.82 2pwyA1 ARG 250 HB3 0.09 -0.09 0.05 -0.04 1.80 1.82 2pwyA1 ARG 250 HG2 -0.17 0.10 -0.17 -0.04 1.67 1.39 2pwyA1 ARG 250 HG3 -0.80 0.14 -0.17 -0.04 1.67 0.80 2pwyA1 ARG 250 HD2 0.02 -0.10 -0.07 -0.04 3.22 3.03 2pwyA1 ARG 250 HD3 -0.08 0.01 0.01 -0.04 3.22 3.12 2pwyA1 ARG 251 H -0.00 0.78 0.21 -0.55 8.46 8.89 2pwyA1 ARG 251 HA -0.18 0.11 0.58 -0.75 4.34 4.10 2pwyA1 ARG 251 HB2 0.02 -0.04 -0.03 -0.04 1.90 1.81 2pwyA1 ARG 251 HB3 -0.03 -0.12 0.15 -0.04 1.80 1.76 2pwyA1 ARG 251 HG2 -0.06 0.26 -0.40 -0.04 1.67 1.42 2pwyA1 ARG 251 HG3 -0.05 0.11 -0.16 -0.04 1.67 1.53 2pwyA1 ARG 251 HD2 -0.47 0.13 0.19 -0.04 3.22 3.03 2pwyA1 ARG 251 HD3 -0.51 -0.15 0.01 -0.04 3.22 2.53 2pwyA1 TRP 252 H -0.01 0.65 0.27 -0.55 7.97 8.32 2pwyA1 TRP 252 HA -0.05 -0.05 0.42 -0.75 4.62 4.19 2pwyA1 TRP 252 HB2 -0.11 0.05 0.13 -0.04 3.23 3.26 2pwyA1 TRP 252 HB3 -0.05 0.10 0.01 -0.04 3.23 3.24 2pwyA1 TRP 252 HD1 -0.00 0.02 -0.22 -0.04 7.22 6.98 2pwyA1 TRP 252 HE1 0.04 0.03 -0.30 -0.04 10.20 9.93 2pwyA1 TRP 252 HE3 -0.04 0.05 -0.01 -0.04 7.59 7.55 2pwyA1 TRP 252 HZ2 0.02 0.01 0.01 -0.04 7.44 7.44 2pwyA1 TRP 252 HZ3 -0.02 -0.02 -0.05 -0.04 7.13 7.00 2pwyA1 TRP 252 HH2 -0.00 -0.02 -0.04 -0.04 7.19 7.09 2pwyA1 LYS 253 H 0.04 0.05 0.16 -0.55 8.42 8.11 2pwyA1 LYS 253 HA 0.02 -0.00 0.52 -0.75 4.32 4.11 2pwyA1 LYS 253 HB2 -0.04 -0.02 0.15 -0.04 1.87 1.92 2pwyA1 LYS 253 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.74 2pwyA1 LYS 253 HG2 -0.00 0.21 -0.10 -0.04 1.46 1.52 2pwyA1 LYS 253 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.44 2pwyA1 LYS 253 HD2 -0.05 -0.03 0.02 -0.04 1.69 1.59 2pwyA1 LYS 253 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.56 2pwyA1 LYS 253 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2pwyA1 LYS 253 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.88 2pwyA1 GLY 254 H 0.02 0.05 0.18 -0.55 8.43 8.13 2pwyA1 GLY 254 HA2 0.04 0.14 0.37 -0.51 4.01 4.04 2pwyA1 GLY 254 HA3 0.02 0.03 0.35 -0.51 4.01 3.90 2pwyA1 SER 255 H 0.03 0.18 0.08 -0.55 8.46 8.20 2pwyA1 SER 255 HA 0.02 0.05 0.19 -0.75 4.49 3.99 2pwyA1 SER 255 HB2 0.01 0.13 -0.18 -0.04 3.95 3.88 2pwyA1 SER 255 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93