============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 13 0.900 -36.686 28.505 100.292 -99.200 -91.000 HIS 38 0.900 -61.777 31.844 96.602 -99.200 -91.000 HIS 52 0.900 -38.089 40.148 94.172 -99.200 -91.000 TYR 56 0.840 -33.161 33.361 100.157 -99.200 -91.000 HIS 57 0.900 -38.798 34.240 106.511 -99.200 -91.000 PHE 67 1.000 -49.396 19.788 115.677 -99.200 -91.000 TYR 75 0.840 -52.225 4.739 132.286 -99.200 -91.000 TYR 79 0.840 -44.751 -1.427 137.792 -99.200 -91.000 PHE 90 1.000 -52.031 -7.160 137.935 -99.200 -91.000 TRP 93 1.040 -53.602 2.696 129.706 -99.200 -91.000 TRP6 93 1.020 -52.325 3.249 127.797 -99.200 -91.000 PHE 110 1.000 -54.197 16.965 111.953 -99.200 -91.000 TYR 112 0.840 -62.111 9.969 109.103 -99.200 -91.000 PHE 115 1.000 -50.765 7.562 114.340 -99.200 -91.000 PHE 121 1.000 -43.284 0.689 126.985 -99.200 -91.000 HIS 142 0.900 -39.411 -2.459 136.346 -99.200 -91.000 TYR 146 0.840 -50.707 -5.240 122.005 -99.200 -91.000 TYR 160 0.840 -52.652 -19.033 131.907 -99.200 -91.000 TRP 162 1.040 -47.797 -12.049 134.454 -99.200 -91.000 TRP6 162 1.020 -47.658 -9.822 133.666 -99.200 -91.000 PHE 171 1.000 -39.405 -10.878 129.965 -99.200 -91.000 TRP 172 1.040 -35.340 -1.120 130.404 -99.200 -91.000 TRP6 172 1.020 -35.728 0.049 132.419 -99.200 -91.000 PHE 185 1.000 -53.671 2.169 109.972 -99.200 -91.000 TYR 192 0.840 -54.461 3.845 114.245 -99.200 -91.000 PHE 195 1.000 -63.131 14.222 117.374 -99.200 -91.000 TYR 196 0.840 -68.798 5.138 115.151 -99.200 -91.000 TRP 199 1.040 -76.297 5.774 118.119 -99.200 -91.000 TRP6 199 1.020 -76.570 6.279 120.410 -99.200 -91.000 PHE 202 1.000 -75.408 -3.665 112.700 -99.200 -91.000 TYR 208 0.840 -72.781 9.748 120.256 -99.200 -91.000 TYR 210 0.840 -63.627 9.213 122.073 -99.200 -91.000 HIS 218 0.900 -57.058 -4.542 128.184 -99.200 -91.000 TYR 220 0.840 -53.093 -6.958 131.659 -99.200 -91.000 HIS 223 0.900 -41.908 -4.173 140.499 -99.200 -91.000 HIS 230 0.900 -38.033 -3.263 155.164 -99.200 -91.000 TYR 239 0.840 -42.746 9.535 127.991 -99.200 -91.000 PHE 240 1.000 -49.125 5.328 122.664 -99.200 -91.000 HIS 244 0.900 -42.542 5.542 109.293 -99.200 -91.000 TRP 248 1.040 -56.749 11.406 104.526 -99.200 -91.000 TRP6 248 1.020 -55.634 9.610 105.596 -99.200 -91.000 TYR 258 0.840 -59.735 17.238 125.475 -99.200 -91.000 PHE 262 1.000 -61.915 5.646 128.006 -99.200 -91.000 PHE 266 1.000 -69.352 20.818 124.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d4m11 GLY 1 HA2 0.00 -0.03 0.19 -0.51 4.01 3.66 1d4m11 GLY 1 HA3 0.00 -0.08 0.17 -0.51 4.01 3.59 1d4m11 ASP 2 H 0.00 0.06 0.10 -0.55 8.40 8.01 1d4m11 ASP 2 HA 0.00 0.13 0.67 -0.75 4.63 4.67 1d4m11 ASP 2 HB2 0.00 -0.08 0.14 -0.04 2.71 2.74 1d4m11 ASP 2 HB3 0.00 0.01 0.06 -0.04 2.70 2.73 1d4m11 VAL 3 H 0.00 0.03 0.17 -0.55 8.24 7.90 1d4m11 VAL 3 HA 0.00 0.16 0.73 -0.75 4.13 4.27 1d4m11 VAL 3 HB 0.00 0.02 0.05 -0.04 2.12 2.14 1d4m11 VAL 3 HG13 0.00 -0.01 0.04 -0.04 0.97 0.96 1d4m11 VAL 3 HG23 0.00 0.00 -0.04 -0.04 0.95 0.87 1d4m11 GLU 4 H 0.00 0.24 0.18 -0.55 8.60 8.47 1d4m11 GLU 4 HA 0.00 0.15 0.69 -0.75 4.29 4.38 1d4m11 GLU 4 HB2 0.00 0.12 -0.01 -0.04 2.09 2.16 1d4m11 GLU 4 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 1d4m11 GLU 4 HG2 -0.00 0.03 -0.07 -0.04 2.34 2.26 1d4m11 GLU 4 HG3 -0.00 -0.20 -0.56 -0.04 2.34 1.53 1d4m11 GLU 5 H 0.00 0.21 0.06 -0.55 8.60 8.33 1d4m11 GLU 5 HA 0.00 0.20 0.79 -0.75 4.29 4.53 1d4m11 GLU 5 HB2 -0.00 0.05 0.18 -0.04 2.09 2.28 1d4m11 GLU 5 HB3 -0.00 0.00 0.22 -0.04 1.99 2.17 1d4m11 GLU 5 HG2 0.00 -0.00 -0.08 -0.04 2.34 2.22 1d4m11 GLU 5 HG3 0.00 0.03 0.01 -0.04 2.34 2.34 1d4m11 ALA 6 H -0.00 0.28 -0.18 -0.55 8.40 7.96 1d4m11 ALA 6 HA -0.00 0.14 0.43 -0.75 4.34 4.15 1d4m11 ALA 6 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 1d4m11 ILE 7 H -0.00 0.10 -0.88 -0.55 8.25 6.92 1d4m11 ILE 7 HA -0.00 0.03 0.32 -0.75 4.18 3.78 1d4m11 ILE 7 HB -0.00 0.00 -0.04 -0.04 1.89 1.81 1d4m11 ILE 7 HG12 -0.00 0.08 0.06 -0.04 1.49 1.58 1d4m11 ILE 7 HG13 -0.00 -0.11 -0.05 -0.04 1.21 1.01 1d4m11 ILE 7 HG23 0.00 -0.00 -0.02 -0.04 0.93 0.87 1d4m11 ILE 7 HD13 0.00 0.01 -0.02 -0.04 0.88 0.83 1d4m11 GLU 8 H -0.00 0.17 0.09 -0.55 8.60 8.30 1d4m11 GLU 8 HA -0.01 0.18 0.74 -0.75 4.29 4.45 1d4m11 GLU 8 HB2 -0.01 0.08 0.11 -0.04 2.09 2.23 1d4m11 GLU 8 HB3 -0.01 -0.02 0.20 -0.04 1.99 2.12 1d4m11 GLU 8 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1d4m11 GLU 8 HG3 -0.02 -0.03 -0.03 -0.04 2.34 2.23 1d4m11 ARG 9 H -0.00 0.34 -0.36 -0.55 8.46 7.88 1d4m11 ARG 9 HA -0.00 0.08 0.40 -0.75 4.34 4.07 1d4m11 ARG 9 HB2 0.00 0.01 0.08 -0.04 1.90 1.96 1d4m11 ARG 9 HB3 -0.00 -0.03 0.01 -0.04 1.80 1.75 1d4m11 ARG 9 HG2 -0.00 0.03 -0.01 -0.04 1.67 1.64 1d4m11 ARG 9 HG3 -0.00 0.00 -0.01 -0.04 1.67 1.62 1d4m11 ARG 9 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 1d4m11 ARG 9 HD3 0.00 0.01 -0.04 -0.04 3.22 3.16 1d4m11 ALA 10 H -0.01 0.08 -0.52 -0.55 8.40 7.40 1d4m11 ALA 10 HA -0.02 0.18 0.83 -0.75 4.34 4.58 1d4m11 ALA 10 HB3 -0.01 0.00 0.02 -0.04 1.41 1.38 1d4m11 VAL 11 H -0.06 0.19 -0.02 -0.55 8.24 7.80 1d4m11 VAL 11 HA -0.06 0.15 0.89 -0.75 4.13 4.35 1d4m11 VAL 11 HB -0.06 -0.01 0.04 -0.04 2.12 2.05 1d4m11 VAL 11 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.87 1d4m11 VAL 11 HG23 -0.10 0.01 -0.07 -0.04 0.95 0.75 1d4m11 VAL 12 H -0.07 0.09 0.15 -0.55 8.24 7.86 1d4m11 VAL 12 HA -0.12 0.08 0.52 -0.75 4.13 3.86 1d4m11 VAL 12 HB -0.03 0.02 0.09 -0.04 2.12 2.15 1d4m11 VAL 12 HG13 -0.02 -0.01 0.10 -0.04 0.97 0.99 1d4m11 VAL 12 HG23 0.00 -0.00 -0.08 -0.04 0.95 0.83 1d4m11 HIS 13 H -0.00 0.11 0.18 -0.55 8.41 8.16 1d4m11 HIS 13 HA 0.04 0.15 0.91 -0.75 4.63 4.98 1d4m11 HIS 13 HB2 0.01 -0.08 0.07 -0.04 3.26 3.22 1d4m11 HIS 13 HB3 -0.00 0.14 0.18 -0.04 3.20 3.47 1d4m11 HIS 13 HD2 0.06 -0.05 0.01 -0.04 6.97 6.94 1d4m11 HIS 13 HE1 0.12 -0.06 -0.03 -0.04 7.75 7.74 1d4m11 VAL 14 H 0.12 0.49 0.19 -0.55 8.24 8.49 1d4m11 VAL 14 HA 0.04 0.03 0.55 -0.75 4.13 3.99 1d4m11 VAL 14 HB 0.07 0.18 -0.01 -0.04 2.12 2.32 1d4m11 VAL 14 HG13 -0.04 -0.02 -0.12 -0.04 0.97 0.75 1d4m11 VAL 14 HG23 0.05 -0.03 -0.09 -0.04 0.95 0.84 1d4m11 ALA 15 H -0.00 0.08 0.13 -0.55 8.40 8.06 1d4m11 ALA 15 HA -0.01 0.02 0.49 -0.75 4.34 4.09 1d4m11 ALA 15 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1d4m11 ASP 16 H -0.03 0.05 0.21 -0.55 8.40 8.08 1d4m11 ASP 16 HA -0.14 0.02 0.60 -0.75 4.63 4.36 1d4m11 ASP 16 HB2 0.01 -0.05 0.11 -0.04 2.71 2.73 1d4m11 ASP 16 HB3 -0.00 0.08 -0.00 -0.04 2.70 2.73 1d4m11 THR 17 H -0.16 0.42 0.33 -0.55 8.28 8.33 1d4m11 THR 17 HA -0.02 0.13 0.83 -0.75 4.39 4.57 1d4m11 THR 17 HB -0.10 -0.10 0.18 -0.04 4.32 4.27 1d4m11 THR 17 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.15 1d4m11 MET 18 H 0.03 0.14 0.10 -0.55 8.47 8.19 1d4m11 MET 18 HA 0.19 0.04 0.74 -0.75 4.52 4.75 1d4m11 MET 18 HB2 0.02 -0.02 0.05 -0.04 2.15 2.16 1d4m11 MET 18 HB3 0.02 0.11 0.02 -0.04 2.03 2.14 1d4m11 MET 18 HG2 0.03 0.02 -0.04 -0.04 2.63 2.60 1d4m11 MET 18 HG3 0.01 0.02 -0.01 -0.04 2.56 2.54 1d4m11 MET 18 HE3 -0.08 -0.00 0.03 -0.04 2.10 2.01 1d4m11 ARG 19 H 0.07 0.03 0.04 -0.55 8.46 8.05 1d4m11 ARG 19 HA 0.04 0.16 -0.03 -0.75 4.34 3.75 1d4m11 ARG 19 HB2 0.06 -0.12 0.03 -0.04 1.90 1.83 1d4m11 ARG 19 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 1d4m11 ARG 19 HG2 0.01 0.00 -0.20 -0.04 1.67 1.44 1d4m11 ARG 19 HG3 0.02 0.18 0.12 -0.04 1.67 1.94 1d4m11 ARG 19 HD2 0.00 0.01 -0.03 -0.04 3.22 3.16 1d4m11 ARG 19 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 1d4m11 SER 20 H 0.01 0.56 0.28 -0.55 8.46 8.77 1d4m11 SER 20 HA 0.00 0.06 0.79 -0.75 4.49 4.59 1d4m11 SER 20 HB2 0.01 0.02 -0.17 -0.04 3.95 3.76 1d4m11 SER 20 HB3 0.00 -0.20 0.29 -0.04 3.93 3.99 1d4m11 GLY 21 H 0.00 0.12 0.10 -0.55 8.43 8.10 1d4m11 GLY 21 HA2 0.00 0.14 0.84 -0.51 4.01 4.48 1d4m11 GLY 21 HA3 -0.00 0.01 0.36 -0.51 4.01 3.86 1d4m11 PRO 22 HA -0.00 0.07 0.37 -0.51 4.44 4.37 1d4m11 PRO 22 HB2 -0.00 0.00 -0.03 -0.04 2.28 2.22 1d4m11 PRO 22 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1d4m11 PRO 22 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 1d4m11 PRO 22 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1d4m11 PRO 22 HD2 -0.00 0.09 0.16 -0.04 3.68 3.89 1d4m11 PRO 22 HD3 -0.00 0.09 0.24 -0.04 3.65 3.94 1d4m11 SER 23 H -0.00 0.28 0.22 -0.55 8.46 8.41 1d4m11 SER 23 HA -0.00 0.12 0.64 -0.75 4.49 4.49 1d4m11 SER 23 HB2 -0.00 -0.02 -0.12 -0.04 3.95 3.77 1d4m11 SER 23 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.90 1d4m11 ASN 24 H -0.00 0.22 -0.08 -0.55 8.53 8.13 1d4m11 ASN 24 HA -0.00 0.13 0.60 -0.75 4.76 4.73 1d4m11 ASN 24 HB2 -0.00 0.05 -0.15 -0.04 2.88 2.74 1d4m11 ASN 24 HB3 -0.00 -0.03 0.14 -0.04 2.79 2.86 1d4m11 ASN 24 HD21 -0.00 -0.01 0.00 -0.04 7.03 6.98 1d4m11 ASN 24 HD22 -0.00 -0.01 0.00 -0.04 7.74 7.69 1d4m11 SER 25 H -0.00 0.31 0.11 -0.55 8.46 8.33 1d4m11 SER 25 HA -0.00 0.16 0.70 -0.75 4.49 4.59 1d4m11 SER 25 HB2 -0.00 -0.16 0.20 -0.04 3.95 3.95 1d4m11 SER 25 HB3 -0.00 0.07 -0.10 -0.04 3.93 3.86 1d4m11 ALA 26 H -0.00 0.14 0.17 -0.55 8.40 8.16 1d4m11 ALA 26 HA -0.00 0.16 0.62 -0.75 4.34 4.37 1d4m11 ALA 26 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1d4m11 SER 27 H -0.00 -0.04 -0.10 -0.55 8.46 7.78 1d4m11 SER 27 HA -0.00 0.05 0.48 -0.75 4.49 4.26 1d4m11 SER 27 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.98 1d4m11 SER 27 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 1d4m11 VAL 28 H -0.00 0.16 0.15 -0.55 8.24 7.99 1d4m11 VAL 28 HA -0.00 0.26 0.97 -0.75 4.13 4.60 1d4m11 VAL 28 HB -0.00 -0.07 0.03 -0.04 2.12 2.04 1d4m11 VAL 28 HG13 -0.00 0.07 -0.25 -0.04 0.97 0.74 1d4m11 VAL 28 HG23 -0.00 0.01 0.15 -0.04 0.95 1.07 1d4m11 PRO 29 HA 0.00 0.07 0.32 -0.51 4.44 4.32 1d4m11 PRO 29 HB2 0.00 0.06 -0.03 -0.04 2.28 2.27 1d4m11 PRO 29 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 1d4m11 PRO 29 HG2 0.00 0.12 0.06 -0.04 2.03 2.17 1d4m11 PRO 29 HG3 0.00 -0.02 -0.01 -0.04 2.03 1.96 1d4m11 PRO 29 HD2 0.00 0.16 0.17 -0.04 3.68 3.97 1d4m11 PRO 29 HD3 -0.00 0.28 -0.16 -0.04 3.65 3.73 1d4m11 ALA 30 H 0.00 0.14 -0.15 -0.55 8.40 7.84 1d4m11 ALA 30 HA 0.01 0.08 0.54 -0.75 4.34 4.21 1d4m11 ALA 30 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1d4m11 LEU 31 H 0.00 0.31 -0.27 -0.55 8.37 7.86 1d4m11 LEU 31 HA 0.00 0.10 0.86 -0.75 4.35 4.56 1d4m11 LEU 31 HB2 -0.00 0.07 0.12 -0.04 1.64 1.79 1d4m11 LEU 31 HB3 -0.00 0.01 0.01 -0.04 1.64 1.61 1d4m11 LEU 31 HG -0.00 -0.04 -0.07 -0.04 1.64 1.49 1d4m11 LEU 31 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1d4m11 LEU 31 HD23 0.00 0.02 -0.09 -0.04 0.89 0.78 1d4m11 THR 32 H 0.00 0.19 0.17 -0.55 8.28 8.09 1d4m11 THR 32 HA -0.01 0.19 0.71 -0.75 4.39 4.53 1d4m11 THR 32 HB 0.01 0.15 -0.30 -0.04 4.32 4.14 1d4m11 THR 32 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.05 1d4m11 ALA 33 H -0.01 0.24 0.03 -0.55 8.40 8.11 1d4m11 ALA 33 HA 0.00 0.17 0.88 -0.75 4.34 4.64 1d4m11 ALA 33 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1d4m11 VAL 34 H 0.01 0.26 0.03 -0.55 8.24 7.99 1d4m11 VAL 34 HA 0.04 0.19 0.46 -0.75 4.13 4.07 1d4m11 VAL 34 HB 0.01 -0.01 0.14 -0.04 2.12 2.22 1d4m11 VAL 34 HG13 0.01 0.00 -0.15 -0.04 0.97 0.79 1d4m11 VAL 34 HG23 0.02 0.02 0.07 -0.04 0.95 1.01 1d4m11 GLU 35 H 0.01 0.00 -0.42 -0.55 8.60 7.65 1d4m11 GLU 35 HA 0.01 0.10 0.33 -0.75 4.29 3.98 1d4m11 GLU 35 HB2 0.01 -0.02 -0.00 -0.04 2.09 2.03 1d4m11 GLU 35 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1d4m11 GLU 35 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1d4m11 GLU 35 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1d4m11 THR 36 H 0.02 0.41 -0.28 -0.55 8.28 7.88 1d4m11 THR 36 HA 0.02 0.08 0.41 -0.75 4.39 4.15 1d4m11 THR 36 HB 0.02 0.01 0.10 -0.04 4.32 4.40 1d4m11 THR 36 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.21 1d4m11 GLY 37 H 0.04 0.43 -0.34 -0.55 8.43 8.01 1d4m11 GLY 37 HA2 0.03 0.04 0.26 -0.51 4.01 3.82 1d4m11 GLY 37 HA3 0.03 0.10 0.62 -0.51 4.01 4.26 1d4m11 HIS 38 H 0.13 0.04 -0.11 -0.55 8.41 7.92 1d4m11 HIS 38 HA 0.00 0.14 0.65 -0.75 4.63 4.67 1d4m11 HIS 38 HB2 0.00 0.04 -0.13 -0.04 3.26 3.14 1d4m11 HIS 38 HB3 0.00 -0.06 -0.01 -0.04 3.20 3.09 1d4m11 HIS 38 HD2 0.00 0.01 -0.04 -0.04 6.97 6.90 1d4m11 HIS 38 HE1 0.00 -0.13 -0.06 -0.04 7.75 7.51 1d4m11 THR 39 H -0.30 0.20 0.12 -0.55 8.28 7.75 1d4m11 THR 39 HA -0.02 0.08 0.75 -0.75 4.39 4.45 1d4m11 THR 39 HB -0.13 -0.01 0.12 -0.04 4.32 4.26 1d4m11 THR 39 HG23 -0.04 0.04 -0.07 -0.04 1.22 1.10 1d4m11 SER 40 H 0.04 0.11 0.09 -0.55 8.46 8.15 1d4m11 SER 40 HA 0.17 0.02 0.38 -0.75 4.49 4.30 1d4m11 SER 40 HB2 0.06 0.02 0.06 -0.04 3.95 4.05 1d4m11 SER 40 HB3 0.03 0.02 0.10 -0.04 3.93 4.05 1d4m11 GLN 41 H 0.10 0.11 0.11 -0.55 8.47 8.25 1d4m11 GLN 41 HA 0.01 0.23 0.70 -0.75 4.36 4.54 1d4m11 GLN 41 HB2 0.06 -0.04 0.09 -0.04 2.15 2.22 1d4m11 GLN 41 HB3 0.02 -0.00 0.18 -0.04 2.02 2.17 1d4m11 GLN 41 HG2 0.07 0.01 0.02 -0.04 2.40 2.46 1d4m11 GLN 41 HG3 0.04 -0.03 0.03 -0.04 2.39 2.38 1d4m11 GLN 41 HE21 -0.10 -0.06 -0.10 -0.04 6.97 6.67 1d4m11 GLN 41 HE22 -0.21 0.20 -0.03 -0.04 7.69 7.61 1d4m11 VAL 42 H 0.02 0.02 -0.48 -0.55 8.24 7.26 1d4m11 VAL 42 HA 0.01 0.02 0.41 -0.75 4.13 3.82 1d4m11 VAL 42 HB 0.01 -0.01 -0.03 -0.04 2.12 2.05 1d4m11 VAL 42 HG13 0.00 -0.00 -0.23 -0.04 0.97 0.70 1d4m11 VAL 42 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 1d4m11 THR 43 H 0.00 0.17 0.21 -0.55 8.28 8.11 1d4m11 THR 43 HA -0.00 0.25 0.64 -0.75 4.39 4.52 1d4m11 THR 43 HB -0.00 -0.03 0.11 -0.04 4.32 4.36 1d4m11 THR 43 HG23 -0.00 0.06 -0.09 -0.04 1.22 1.14 1d4m11 PRO 44 HA -0.00 0.06 0.37 -0.51 4.44 4.36 1d4m11 PRO 44 HB2 -0.01 0.02 0.04 -0.04 2.28 2.30 1d4m11 PRO 44 HB3 -0.01 0.06 0.02 -0.04 2.02 2.06 1d4m11 PRO 44 HG2 -0.01 0.07 0.06 -0.04 2.03 2.10 1d4m11 PRO 44 HG3 -0.01 0.06 0.04 -0.04 2.03 2.09 1d4m11 PRO 44 HD2 -0.01 0.12 0.18 -0.04 3.68 3.93 1d4m11 PRO 44 HD3 -0.01 0.19 0.16 -0.04 3.65 3.95 1d4m11 SER 45 H -0.00 0.09 -0.27 -0.55 8.46 7.73 1d4m11 SER 45 HA 0.00 0.22 0.38 -0.75 4.49 4.33 1d4m11 SER 45 HB2 0.00 0.03 -0.01 -0.04 3.95 3.94 1d4m11 SER 45 HB3 0.01 0.16 0.07 -0.04 3.93 4.12 1d4m11 ASP 46 H 0.00 0.49 -0.36 -0.55 8.40 7.99 1d4m11 ASP 46 HA 0.00 0.09 0.53 -0.75 4.63 4.51 1d4m11 ASP 46 HB2 0.00 0.12 0.10 -0.04 2.71 2.90 1d4m11 ASP 46 HB3 0.00 -0.06 -0.01 -0.04 2.70 2.59 1d4m11 THR 47 H 0.00 0.34 -0.10 -0.55 8.28 7.97 1d4m11 THR 47 HA 0.00 0.21 1.00 -0.75 4.39 4.85 1d4m11 THR 47 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 1d4m11 THR 47 HG23 0.00 -0.03 -0.19 -0.04 1.22 0.96 1d4m11 MET 48 H -0.00 0.45 0.04 -0.55 8.47 8.41 1d4m11 MET 48 HA -0.00 0.07 0.51 -0.75 4.52 4.34 1d4m11 MET 48 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 1d4m11 MET 48 HB3 -0.00 0.03 -0.27 -0.04 2.03 1.75 1d4m11 MET 48 HG2 -0.00 0.19 -0.21 -0.04 2.63 2.56 1d4m11 MET 48 HG3 -0.00 0.14 -0.47 -0.04 2.56 2.19 1d4m11 MET 48 HE3 -0.00 0.01 -0.08 -0.04 2.10 1.99 1d4m11 GLN 49 H -0.00 0.08 0.09 -0.55 8.47 8.09 1d4m11 GLN 49 HA 0.00 0.25 0.65 -0.75 4.36 4.50 1d4m11 GLN 49 HB2 0.00 -0.10 0.15 -0.04 2.15 2.16 1d4m11 GLN 49 HB3 0.00 0.08 0.09 -0.04 2.02 2.15 1d4m11 GLN 49 HG2 0.00 0.13 -0.25 -0.04 2.40 2.23 1d4m11 GLN 49 HG3 0.00 -0.07 -0.09 -0.04 2.39 2.19 1d4m11 GLN 49 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 1d4m11 GLN 49 HE22 -0.00 -0.00 -0.04 -0.04 7.69 7.61 1d4m11 THR 50 H 0.00 0.22 0.35 -0.55 8.28 8.30 1d4m11 THR 50 HA -0.00 0.15 0.90 -0.75 4.39 4.69 1d4m11 THR 50 HB -0.00 0.12 0.05 -0.04 4.32 4.44 1d4m11 THR 50 HG23 -0.01 -0.02 -0.29 -0.04 1.22 0.86 1d4m11 ARG 51 H -0.00 0.11 0.09 -0.55 8.46 8.11 1d4m11 ARG 51 HA 0.02 0.12 0.75 -0.75 4.34 4.47 1d4m11 ARG 51 HB2 0.01 -0.01 0.13 -0.04 1.90 1.99 1d4m11 ARG 51 HB3 0.00 0.01 0.04 -0.04 1.80 1.81 1d4m11 ARG 51 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.53 1d4m11 ARG 51 HG3 -0.03 0.05 -0.53 -0.04 1.67 1.12 1d4m11 ARG 51 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1d4m11 ARG 51 HD3 -0.03 -0.03 -0.06 -0.04 3.22 3.06 1d4m11 HIS 52 H 0.10 0.10 0.11 -0.55 8.41 8.17 1d4m11 HIS 52 HA -0.03 0.33 0.59 -0.75 4.63 4.76 1d4m11 HIS 52 HB2 -0.02 -0.10 0.12 -0.04 3.26 3.22 1d4m11 HIS 52 HB3 -0.02 -0.02 0.13 -0.04 3.20 3.24 1d4m11 HIS 52 HD2 -0.03 -0.02 -0.09 -0.04 6.97 6.79 1d4m11 HIS 52 HE1 -0.05 -0.02 -0.07 -0.04 7.75 7.56 1d4m11 VAL 53 H -0.42 0.62 0.26 -0.55 8.24 8.15 1d4m11 VAL 53 HA -0.28 0.16 0.82 -0.75 4.13 4.08 1d4m11 VAL 53 HB -0.19 -0.08 0.15 -0.04 2.12 1.96 1d4m11 VAL 53 HG13 -0.18 -0.00 -0.19 -0.04 0.97 0.55 1d4m11 VAL 53 HG23 -0.10 0.03 -0.26 -0.04 0.95 0.58 1d4m11 LYS 54 H -0.32 0.20 0.05 -0.55 8.42 7.80 1d4m11 LYS 54 HA -0.35 0.09 0.75 -0.75 4.32 4.06 1d4m11 LYS 54 HB2 -0.18 -0.01 0.17 -0.04 1.87 1.81 1d4m11 LYS 54 HB3 -0.51 0.03 0.03 -0.04 1.79 1.31 1d4m11 LYS 54 HG2 -0.09 0.03 0.04 -0.04 1.46 1.41 1d4m11 LYS 54 HG3 0.07 -0.02 -0.02 -0.04 1.46 1.45 1d4m11 LYS 54 HD2 0.04 -0.00 -0.00 -0.04 1.69 1.68 1d4m11 LYS 54 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 1d4m11 LYS 54 HE2 0.10 -0.02 -0.00 -0.04 2.99 3.03 1d4m11 LYS 54 HE3 0.10 0.01 -0.00 -0.04 2.99 3.05 1d4m11 ASN 55 H -0.34 0.21 0.11 -0.55 8.53 7.97 1d4m11 ASN 55 HA -0.41 0.06 0.76 -0.75 4.76 4.41 1d4m11 ASN 55 HB2 -0.27 0.01 -0.02 -0.04 2.88 2.56 1d4m11 ASN 55 HB3 -0.23 0.19 -0.09 -0.04 2.79 2.62 1d4m11 ASN 55 HD21 -0.32 -0.03 -0.04 -0.04 7.03 6.59 1d4m11 ASN 55 HD22 -0.21 0.11 -0.05 -0.04 7.74 7.55 1d4m11 TYR 56 H -0.22 0.15 0.17 -0.55 8.29 7.85 1d4m11 TYR 56 HA -0.77 0.23 0.76 -0.75 4.56 4.02 1d4m11 TYR 56 HB2 -0.07 -0.02 0.06 -0.04 3.06 2.99 1d4m11 TYR 56 HB3 -0.19 0.01 0.13 -0.04 2.98 2.89 1d4m11 TYR 56 HD2 -0.18 0.02 0.00 -0.04 7.15 6.95 1d4m11 TYR 56 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 1d4m11 HIS 57 H -0.14 0.00 -0.12 -0.55 8.41 7.61 1d4m11 HIS 57 HA 0.03 0.08 0.50 -0.75 4.63 4.48 1d4m11 HIS 57 HB2 -0.01 -0.01 0.01 -0.04 3.26 3.21 1d4m11 HIS 57 HB3 0.01 0.05 0.02 -0.04 3.20 3.24 1d4m11 HIS 57 HD2 0.02 -0.05 -0.10 -0.04 6.97 6.79 1d4m11 HIS 57 HE1 -0.01 0.03 -0.01 -0.04 7.75 7.71 1d4m11 SER 58 H 0.12 0.21 0.24 -0.55 8.46 8.50 1d4m11 SER 58 HA 0.16 0.14 0.88 -0.75 4.49 4.91 1d4m11 SER 58 HB2 0.32 0.20 -0.07 -0.04 3.95 4.37 1d4m11 SER 58 HB3 0.15 -0.03 0.11 -0.04 3.93 4.11 1d4m11 ARG 59 H 0.06 0.27 0.03 -0.55 8.46 8.26 1d4m11 ARG 59 HA 0.03 0.16 0.59 -0.75 4.34 4.36 1d4m11 ARG 59 HB2 0.02 0.05 0.05 -0.04 1.90 1.98 1d4m11 ARG 59 HB3 0.01 0.02 0.13 -0.04 1.80 1.92 1d4m11 ARG 59 HG2 0.03 0.03 -0.07 -0.04 1.67 1.62 1d4m11 ARG 59 HG3 0.04 -0.05 -0.12 -0.04 1.67 1.50 1d4m11 ARG 59 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1d4m11 ARG 59 HD3 0.01 0.03 -0.02 -0.04 3.22 3.20 1d4m11 SER 60 H 0.04 0.19 -0.57 -0.55 8.46 7.57 1d4m11 SER 60 HA 0.02 0.06 0.28 -0.75 4.49 4.09 1d4m11 SER 60 HB2 0.02 0.04 -0.00 -0.04 3.95 3.97 1d4m11 SER 60 HB3 0.03 0.03 0.05 -0.04 3.93 3.99 1d4m11 GLU 61 H 0.02 0.13 -0.17 -0.55 8.60 8.03 1d4m11 GLU 61 HA 0.03 0.15 0.54 -0.75 4.29 4.25 1d4m11 GLU 61 HB2 0.02 -0.05 0.08 -0.04 2.09 2.09 1d4m11 GLU 61 HB3 0.03 0.05 -0.04 -0.04 1.99 1.99 1d4m11 GLU 61 HG2 0.03 0.07 0.08 -0.04 2.34 2.48 1d4m11 GLU 61 HG3 0.02 -0.03 0.00 -0.04 2.34 2.29 1d4m11 SER 62 H 0.02 0.36 -0.47 -0.55 8.46 7.82 1d4m11 SER 62 HA 0.05 0.31 1.01 -0.75 4.49 5.11 1d4m11 SER 62 HB2 -0.03 0.02 0.14 -0.04 3.95 4.03 1d4m11 SER 62 HB3 0.00 -0.01 -0.09 -0.04 3.93 3.79 1d4m11 THR 63 H 0.03 0.22 -0.18 -0.55 8.28 7.79 1d4m11 THR 63 HA -0.01 0.13 0.55 -0.75 4.39 4.31 1d4m11 THR 63 HB -0.01 -0.07 0.12 -0.04 4.32 4.31 1d4m11 THR 63 HG23 0.00 0.05 0.06 -0.04 1.22 1.29 1d4m11 VAL 64 H -0.04 0.17 0.15 -0.55 8.24 7.98 1d4m11 VAL 64 HA 0.09 0.17 0.27 -0.75 4.13 3.91 1d4m11 VAL 64 HB -0.24 0.07 0.00 -0.04 2.12 1.92 1d4m11 VAL 64 HG13 -0.13 0.02 0.04 -0.04 0.97 0.87 1d4m11 VAL 64 HG23 -0.19 -0.02 -0.14 -0.04 0.95 0.55 1d4m11 GLU 65 H -0.03 0.06 -0.19 -0.55 8.60 7.90 1d4m11 GLU 65 HA -0.04 0.04 0.28 -0.75 4.29 3.81 1d4m11 GLU 65 HB2 -0.03 0.03 0.12 -0.04 2.09 2.17 1d4m11 GLU 65 HB3 -0.01 -0.02 0.08 -0.04 1.99 1.99 1d4m11 GLU 65 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 1d4m11 GLU 65 HG3 -0.02 0.12 -0.11 -0.04 2.34 2.28 1d4m11 ASN 66 H 0.03 0.03 -0.38 -0.55 8.53 7.66 1d4m11 ASN 66 HA 0.00 0.11 0.43 -0.75 4.76 4.55 1d4m11 ASN 66 HB2 0.04 -0.10 0.04 -0.04 2.88 2.82 1d4m11 ASN 66 HB3 0.05 0.14 -0.10 -0.04 2.79 2.84 1d4m11 ASN 66 HD21 0.01 -0.05 0.01 -0.04 7.03 6.95 1d4m11 ASN 66 HD22 0.01 0.01 0.09 -0.04 7.74 7.81 1d4m11 PHE 67 H 0.20 0.46 -0.15 -0.55 8.34 8.30 1d4m11 PHE 67 HA 0.00 0.06 0.47 -0.75 4.62 4.40 1d4m11 PHE 67 HB2 0.03 -0.00 -0.03 -0.04 3.15 3.11 1d4m11 PHE 67 HB3 0.03 -0.01 0.06 -0.04 3.06 3.09 1d4m11 PHE 67 HD2 0.10 -0.01 -0.06 -0.04 7.28 7.26 1d4m11 PHE 67 HE2 0.12 0.04 -0.04 -0.04 7.38 7.46 1d4m11 PHE 67 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.29 1d4m11 LEU 68 H 0.05 0.53 -0.14 -0.55 8.37 8.27 1d4m11 LEU 68 HA -0.29 0.12 0.70 -0.75 4.35 4.14 1d4m11 LEU 68 HB2 -0.08 0.04 0.01 -0.04 1.64 1.57 1d4m11 LEU 68 HB3 -0.18 -0.05 0.01 -0.04 1.64 1.38 1d4m11 LEU 68 HG 0.22 -0.01 -0.08 -0.04 1.64 1.72 1d4m11 LEU 68 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1d4m11 LEU 68 HD23 -0.03 0.03 -0.15 -0.04 0.89 0.69 1d4m11 GLY 69 H -0.07 0.27 -0.27 -0.55 8.43 7.81 1d4m11 GLY 69 HA2 -0.12 0.17 0.33 -0.51 4.01 3.87 1d4m11 GLY 69 HA3 -0.08 -0.01 0.43 -0.51 4.01 3.84 1d4m11 ARG 70 H -0.11 0.67 0.09 -0.55 8.46 8.55 1d4m11 ARG 70 HA -0.06 0.04 0.73 -0.75 4.34 4.29 1d4m11 ARG 70 HB2 -0.09 0.02 -0.07 -0.04 1.90 1.72 1d4m11 ARG 70 HB3 -0.06 -0.07 0.04 -0.04 1.80 1.68 1d4m11 ARG 70 HG2 -0.06 0.12 -0.53 -0.04 1.67 1.16 1d4m11 ARG 70 HG3 -0.10 0.13 -0.24 -0.04 1.67 1.42 1d4m11 ARG 70 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1d4m11 ARG 70 HD3 -0.04 -0.06 -0.01 -0.04 3.22 3.06 1d4m11 SER 71 H -0.05 0.05 0.09 -0.55 8.46 8.00 1d4m11 SER 71 HA 0.01 0.33 0.44 -0.75 4.49 4.51 1d4m11 SER 71 HB2 -0.07 -0.05 0.04 -0.04 3.95 3.84 1d4m11 SER 71 HB3 0.06 -0.05 -0.11 -0.04 3.93 3.79 1d4m11 ALA 72 H 0.05 0.48 0.39 -0.55 8.40 8.78 1d4m11 ALA 72 HA 0.05 0.10 0.81 -0.75 4.34 4.55 1d4m11 ALA 72 HB3 -0.06 0.02 0.06 -0.04 1.41 1.40 1d4m11 CYS 73 H -0.08 0.12 0.12 -0.55 8.50 8.11 1d4m11 CYS 73 HA -0.91 0.19 0.63 -0.75 4.58 3.74 1d4m11 CYS 73 HB2 -0.34 0.01 0.09 -0.04 2.97 2.69 1d4m11 CYS 73 HB3 -0.24 -0.04 0.15 -0.04 2.97 2.80 1d4m11 VAL 74 H -0.54 0.75 0.51 -0.55 8.24 8.40 1d4m11 VAL 74 HA -0.24 0.13 1.03 -0.75 4.13 4.30 1d4m11 VAL 74 HB -0.28 -0.01 0.18 -0.04 2.12 1.96 1d4m11 VAL 74 HG13 -0.28 0.03 -0.05 -0.04 0.97 0.63 1d4m11 VAL 74 HG23 -1.16 0.04 -0.08 -0.04 0.95 -0.30 1d4m11 TYR 75 H -0.48 0.26 0.25 -0.55 8.29 7.77 1d4m11 TYR 75 HA -0.47 0.09 0.43 -0.75 4.56 3.86 1d4m11 TYR 75 HB2 -1.49 0.15 -0.25 -0.04 3.06 1.43 1d4m11 TYR 75 HB3 -1.31 -0.07 -0.11 -0.04 2.98 1.46 1d4m11 TYR 75 HD2 -0.67 0.00 -0.06 -0.04 7.15 6.39 1d4m11 TYR 75 HE2 -0.18 -0.03 -0.07 -0.04 6.85 6.53 1d4m11 MET 76 H -1.52 0.34 0.18 -0.55 8.47 6.93 1d4m11 MET 76 HA -0.47 0.39 0.67 -0.75 4.52 4.36 1d4m11 MET 76 HB2 -0.26 0.04 0.11 -0.04 2.15 2.00 1d4m11 MET 76 HB3 -0.34 0.01 0.07 -0.04 2.03 1.73 1d4m11 MET 76 HG2 -0.33 -0.05 -0.11 -0.04 2.63 2.10 1d4m11 MET 76 HG3 -0.39 0.01 -0.02 -0.04 2.56 2.12 1d4m11 MET 76 HE3 -0.15 0.01 -0.18 -0.04 2.10 1.74 1d4m11 GLU 77 H -0.24 0.50 0.34 -0.55 8.60 8.66 1d4m11 GLU 77 HA -0.20 0.08 0.50 -0.75 4.29 3.93 1d4m11 GLU 77 HB2 -0.23 -0.04 -0.27 -0.04 2.09 1.51 1d4m11 GLU 77 HB3 0.02 0.01 -0.10 -0.04 1.99 1.87 1d4m11 GLU 77 HG2 -0.01 -0.10 0.22 -0.04 2.34 2.41 1d4m11 GLU 77 HG3 -0.04 0.05 0.18 -0.04 2.34 2.48 1d4m11 GLU 78 H 0.00 0.17 0.20 -0.55 8.60 8.42 1d4m11 GLU 78 HA 0.07 0.32 1.22 -0.75 4.29 5.14 1d4m11 GLU 78 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 1d4m11 GLU 78 HB3 -0.01 0.05 0.02 -0.04 1.99 2.01 1d4m11 GLU 78 HG2 -0.04 0.04 -0.15 -0.04 2.34 2.15 1d4m11 GLU 78 HG3 -0.04 -0.10 -0.13 -0.04 2.34 2.03 1d4m11 TYR 79 H -0.10 0.64 0.29 -0.55 8.29 8.57 1d4m11 TYR 79 HA 0.05 0.29 0.66 -0.75 4.56 4.80 1d4m11 TYR 79 HB2 0.10 0.08 -0.36 -0.04 3.06 2.85 1d4m11 TYR 79 HB3 0.05 0.04 -0.37 -0.04 2.98 2.65 1d4m11 TYR 79 HD2 -0.06 0.04 -0.31 -0.04 7.15 6.78 1d4m11 TYR 79 HE2 -0.30 -0.03 -0.33 -0.04 6.85 6.14 1d4m11 LYS 80 H 0.15 0.77 0.32 -0.55 8.42 9.11 1d4m11 LYS 80 HA 0.05 0.19 1.16 -0.75 4.32 4.97 1d4m11 LYS 80 HB2 0.07 -0.01 -0.09 -0.04 1.87 1.80 1d4m11 LYS 80 HB3 0.03 -0.07 0.04 -0.04 1.79 1.75 1d4m11 LYS 80 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 1d4m11 LYS 80 HG3 0.04 0.03 -0.04 -0.04 1.46 1.45 1d4m11 LYS 80 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 1d4m11 LYS 80 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 1d4m11 LYS 80 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1d4m11 LYS 80 HE3 0.01 -0.03 0.00 -0.04 2.99 2.94 1d4m11 THR 81 H -0.06 0.51 0.39 -0.55 8.28 8.58 1d4m11 THR 81 HA -0.32 0.07 0.50 -0.75 4.39 3.89 1d4m11 THR 81 HB -0.25 0.15 0.33 -0.04 4.32 4.50 1d4m11 THR 81 HG23 -0.10 -0.07 0.06 -0.04 1.22 1.07 1d4m11 THR 82 H -0.01 0.13 -0.01 -0.55 8.28 7.84 1d4m11 THR 82 HA 0.02 0.13 0.63 -0.75 4.39 4.41 1d4m11 THR 82 HB -0.02 0.06 -0.07 -0.04 4.32 4.25 1d4m11 THR 82 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.05 1d4m11 ASP 83 H 0.04 0.41 0.12 -0.55 8.40 8.42 1d4m11 ASP 83 HA 0.03 0.09 0.47 -0.75 4.63 4.46 1d4m11 ASP 83 HB2 0.05 0.11 -0.32 -0.04 2.71 2.50 1d4m11 ASP 83 HB3 0.06 0.09 -0.14 -0.04 2.70 2.67 1d4m11 ASN 84 H 0.03 0.15 0.14 -0.55 8.53 8.31 1d4m11 ASN 84 HA 0.04 0.16 0.63 -0.75 4.76 4.83 1d4m11 ASN 84 HB2 0.03 -0.02 0.12 -0.04 2.88 2.96 1d4m11 ASN 84 HB3 0.03 0.02 0.03 -0.04 2.79 2.82 1d4m11 ASN 84 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 1d4m11 ASN 84 HD22 0.02 -0.01 0.04 -0.04 7.74 7.75 1d4m11 ASP 85 H 0.04 0.04 -0.10 -0.55 8.40 7.84 1d4m11 ASP 85 HA 0.05 0.13 0.72 -0.75 4.63 4.78 1d4m11 ASP 85 HB2 0.03 0.06 0.07 -0.04 2.71 2.83 1d4m11 ASP 85 HB3 0.04 -0.00 0.15 -0.04 2.70 2.84 1d4m11 VAL 86 H 0.08 0.24 0.18 -0.55 8.24 8.18 1d4m11 VAL 86 HA 0.15 0.10 0.34 -0.75 4.13 3.96 1d4m11 VAL 86 HB 0.13 -0.03 0.17 -0.04 2.12 2.35 1d4m11 VAL 86 HG13 0.28 0.01 -0.03 -0.04 0.97 1.19 1d4m11 VAL 86 HG23 0.10 0.02 0.10 -0.04 0.95 1.13 1d4m11 ASN 87 H 0.07 0.05 -0.19 -0.55 8.53 7.91 1d4m11 ASN 87 HA -0.20 0.18 0.45 -0.75 4.76 4.44 1d4m11 ASN 87 HB2 -0.01 -0.05 0.02 -0.04 2.88 2.79 1d4m11 ASN 87 HB3 -0.12 0.08 0.09 -0.04 2.79 2.80 1d4m11 ASN 87 HD21 0.14 0.04 -0.01 -0.04 7.03 7.15 1d4m11 ASN 87 HD22 -0.13 0.06 0.01 -0.04 7.74 7.64 1d4m11 LYS 88 H 0.04 0.33 -0.38 -0.55 8.42 7.85 1d4m11 LYS 88 HA 0.00 0.17 0.64 -0.75 4.32 4.39 1d4m11 LYS 88 HB2 0.03 -0.08 0.11 -0.04 1.87 1.89 1d4m11 LYS 88 HB3 0.05 -0.01 -0.00 -0.04 1.79 1.79 1d4m11 LYS 88 HG2 0.03 -0.03 0.05 -0.04 1.46 1.46 1d4m11 LYS 88 HG3 0.03 0.05 0.12 -0.04 1.46 1.62 1d4m11 LYS 88 HD2 0.01 0.05 0.01 -0.04 1.69 1.73 1d4m11 LYS 88 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 1d4m11 LYS 88 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1d4m11 LYS 88 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1d4m11 LYS 89 H 0.12 0.30 -0.32 -0.55 8.42 7.96 1d4m11 LYS 89 HA 0.22 0.15 0.87 -0.75 4.32 4.81 1d4m11 LYS 89 HB2 0.26 0.06 0.11 -0.04 1.87 2.27 1d4m11 LYS 89 HB3 0.23 0.00 0.18 -0.04 1.79 2.17 1d4m11 LYS 89 HG2 0.12 0.02 -0.33 -0.04 1.46 1.24 1d4m11 LYS 89 HG3 0.12 0.01 -0.16 -0.04 1.46 1.39 1d4m11 LYS 89 HD2 0.10 0.10 -0.06 -0.04 1.69 1.79 1d4m11 LYS 89 HD3 0.07 -0.26 -0.07 -0.04 1.68 1.39 1d4m11 LYS 89 HE2 0.10 0.05 -0.12 -0.04 2.99 2.98 1d4m11 LYS 89 HE3 0.14 -0.04 0.03 -0.04 2.99 3.08 1d4m11 PHE 90 H -0.03 0.38 -0.17 -0.55 8.34 7.98 1d4m11 PHE 90 HA 0.02 0.12 0.56 -0.75 4.62 4.55 1d4m11 PHE 90 HB2 0.25 0.17 0.14 -0.04 3.15 3.67 1d4m11 PHE 90 HB3 0.16 0.00 -0.12 -0.04 3.06 3.05 1d4m11 PHE 90 HD2 0.26 0.06 -0.29 -0.04 7.28 7.27 1d4m11 PHE 90 HE2 0.25 0.01 -0.26 -0.04 7.38 7.35 1d4m11 PHE 90 HZ 0.16 0.04 -0.24 -0.04 7.32 7.23 1d4m11 VAL 91 H 0.05 0.46 0.29 -0.55 8.24 8.50 1d4m11 VAL 91 HA -0.06 0.28 1.13 -0.75 4.13 4.73 1d4m11 VAL 91 HB 0.06 0.04 -0.01 -0.04 2.12 2.16 1d4m11 VAL 91 HG13 -0.16 0.01 -0.23 -0.04 0.97 0.55 1d4m11 VAL 91 HG23 0.09 -0.03 -0.27 -0.04 0.95 0.70 1d4m11 ALA 92 H -0.02 0.25 0.09 -0.55 8.40 8.17 1d4m11 ALA 92 HA -0.72 0.24 0.84 -0.75 4.34 3.95 1d4m11 ALA 92 HB3 -0.11 0.00 0.03 -0.04 1.41 1.29 1d4m11 TRP 93 H -0.01 0.74 0.22 -0.55 7.97 8.37 1d4m11 TRP 93 HA -0.18 0.27 1.05 -0.75 4.62 5.00 1d4m11 TRP 93 HB2 -0.20 -0.03 -0.15 -0.04 3.23 2.81 1d4m11 TRP 93 HB3 -0.15 -0.04 0.04 -0.04 3.23 3.05 1d4m11 TRP 93 HD1 -0.69 0.02 0.04 -0.04 7.22 6.54 1d4m11 TRP 93 HE1 -0.53 -0.04 -0.03 -0.04 10.20 9.56 1d4m11 TRP 93 HE3 -0.03 -0.02 -0.15 -0.04 7.59 7.34 1d4m11 TRP 93 HZ2 -0.19 0.10 0.04 -0.04 7.44 7.35 1d4m11 TRP 93 HZ3 0.04 0.01 -0.13 -0.04 7.13 7.01 1d4m11 TRP 93 HH2 -0.29 0.09 -0.02 -0.04 7.19 6.94 1d4m11 PRO 94 HA -0.99 0.16 0.60 -0.51 4.44 3.70 1d4m11 PRO 94 HB2 -0.42 -0.01 0.14 -0.04 2.28 1.94 1d4m11 PRO 94 HB3 -0.52 0.04 0.06 -0.04 2.02 1.55 1d4m11 PRO 94 HG2 -0.10 0.01 0.06 -0.04 2.03 1.95 1d4m11 PRO 94 HG3 -0.06 0.03 -0.05 -0.04 2.03 1.91 1d4m11 PRO 94 HD2 -0.17 0.07 0.19 -0.04 3.68 3.72 1d4m11 PRO 94 HD3 0.00 0.27 0.18 -0.04 3.65 4.06 1d4m11 ILE 95 H -0.70 0.41 0.25 -0.55 8.25 7.66 1d4m11 ILE 95 HA -2.30 -0.04 0.25 -0.75 4.18 1.33 1d4m11 ILE 95 HB -0.29 -0.02 -0.09 -0.04 1.89 1.45 1d4m11 ILE 95 HG12 -0.08 -0.05 -0.14 -0.04 1.49 1.18 1d4m11 ILE 95 HG13 -0.34 0.01 -0.05 -0.04 1.21 0.79 1d4m11 ILE 95 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.64 1d4m11 ILE 95 HD13 0.11 0.02 -0.39 -0.04 0.88 0.59 1d4m11 ASN 96 H -0.62 0.30 0.23 -0.55 8.53 7.90 1d4m11 ASN 96 HA -0.06 0.08 0.38 -0.75 4.76 4.41 1d4m11 ASN 96 HB2 0.12 -0.07 0.15 -0.04 2.88 3.04 1d4m11 ASN 96 HB3 -0.05 0.25 -0.15 -0.04 2.79 2.80 1d4m11 ASN 96 HD21 0.31 -0.08 -0.03 -0.04 7.03 7.19 1d4m11 ASN 96 HD22 -0.26 0.54 -0.07 -0.04 7.74 7.91 1d4m11 THR 97 H 0.03 0.21 0.11 -0.55 8.28 8.08 1d4m11 THR 97 HA 0.08 0.22 0.93 -0.75 4.39 4.87 1d4m11 THR 97 HB 0.04 0.02 0.13 -0.04 4.32 4.48 1d4m11 THR 97 HG23 0.24 0.00 -0.17 -0.04 1.22 1.25 1d4m11 LYS 98 H 0.00 0.08 -0.07 -0.55 8.42 7.88 1d4m11 LYS 98 HA -0.20 0.28 0.92 -0.75 4.32 4.57 1d4m11 LYS 98 HB2 -0.18 -0.05 0.07 -0.04 1.87 1.67 1d4m11 LYS 98 HB3 -0.18 0.19 0.26 -0.04 1.79 2.01 1d4m11 LYS 98 HG2 -0.04 -0.27 -0.05 -0.04 1.46 1.06 1d4m11 LYS 98 HG3 0.17 0.03 0.02 -0.04 1.46 1.64 1d4m11 LYS 98 HD2 -0.41 0.05 0.01 -0.04 1.69 1.30 1d4m11 LYS 98 HD3 -0.28 0.05 -0.20 -0.04 1.68 1.21 1d4m11 LYS 98 HE2 -0.41 -0.07 -0.04 -0.04 2.99 2.43 1d4m11 LYS 98 HE3 -1.56 -0.06 -0.03 -0.04 2.99 1.31 1d4m11 GLN 99 H -0.02 0.10 -0.08 -0.55 8.47 7.92 1d4m11 GLN 99 HA -0.13 0.18 0.71 -0.75 4.36 4.37 1d4m11 GLN 99 HB2 0.11 0.13 0.05 -0.04 2.15 2.40 1d4m11 GLN 99 HB3 0.04 -0.01 0.03 -0.04 2.02 2.05 1d4m11 GLN 99 HG2 -0.11 -0.02 -0.03 -0.04 2.40 2.20 1d4m11 GLN 99 HG3 -0.05 -0.10 -0.08 -0.04 2.39 2.12 1d4m11 GLN 99 HE21 0.31 0.02 0.03 -0.04 6.97 7.28 1d4m11 GLN 99 HE22 0.14 -0.03 0.03 -0.04 7.69 7.79 1d4m11 MET 100 H -0.09 0.15 -0.13 -0.55 8.47 7.85 1d4m11 MET 100 HA -0.09 0.12 0.86 -0.75 4.52 4.66 1d4m11 MET 100 HB2 -0.13 0.01 0.23 -0.04 2.15 2.23 1d4m11 MET 100 HB3 -0.12 -0.04 0.10 -0.04 2.03 1.93 1d4m11 MET 100 HG2 -0.11 0.08 -0.39 -0.04 2.63 2.17 1d4m11 MET 100 HG3 -0.20 -0.05 -0.50 -0.04 2.56 1.77 1d4m11 MET 100 HE3 -0.19 -0.02 -0.16 -0.04 2.10 1.68 1d4m11 VAL 101 H -0.06 0.22 0.03 -0.55 8.24 7.88 1d4m11 VAL 101 HA -0.14 0.12 0.42 -0.75 4.13 3.78 1d4m11 VAL 101 HB 0.01 -0.01 0.15 -0.04 2.12 2.22 1d4m11 VAL 101 HG13 0.08 -0.00 -0.10 -0.04 0.97 0.91 1d4m11 VAL 101 HG23 0.19 0.03 0.02 -0.04 0.95 1.15 1d4m11 GLN 102 H -0.03 0.08 -0.12 -0.55 8.47 7.85 1d4m11 GLN 102 HA 0.02 0.12 0.40 -0.75 4.36 4.14 1d4m11 GLN 102 HB2 -0.04 -0.04 0.11 -0.04 2.15 2.14 1d4m11 GLN 102 HB3 -0.03 0.09 -0.04 -0.04 2.02 2.00 1d4m11 GLN 102 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 1d4m11 GLN 102 HG3 -0.01 -0.07 0.04 -0.04 2.39 2.31 1d4m11 GLN 102 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 1d4m11 GLN 102 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1d4m11 MET 103 H -0.06 0.11 -0.06 -0.55 8.47 7.92 1d4m11 MET 103 HA -0.06 0.09 0.47 -0.75 4.52 4.26 1d4m11 MET 103 HB2 -0.08 -0.01 0.11 -0.04 2.15 2.12 1d4m11 MET 103 HB3 -0.05 0.10 -0.06 -0.04 2.03 1.97 1d4m11 MET 103 HG2 -0.07 -0.02 0.05 -0.04 2.63 2.55 1d4m11 MET 103 HG3 -0.06 -0.00 -0.02 -0.04 2.56 2.44 1d4m11 MET 103 HE3 -0.11 0.04 0.10 -0.04 2.10 2.09 1d4m11 ARG 104 H -0.09 0.34 -0.21 -0.55 8.46 7.95 1d4m11 ARG 104 HA -0.09 0.06 0.46 -0.75 4.34 4.01 1d4m11 ARG 104 HB2 -0.24 0.08 0.11 -0.04 1.90 1.81 1d4m11 ARG 104 HB3 -0.30 0.03 0.10 -0.04 1.80 1.59 1d4m11 ARG 104 HG2 -0.35 -0.01 -0.20 -0.04 1.67 1.07 1d4m11 ARG 104 HG3 -0.29 -0.04 0.05 -0.04 1.67 1.35 1d4m11 ARG 104 HD2 -0.43 -0.00 0.11 -0.04 3.22 2.85 1d4m11 ARG 104 HD3 -1.17 -0.05 -0.04 -0.04 3.22 1.92 1d4m11 ARG 105 H 0.06 0.49 -0.11 -0.55 8.46 8.34 1d4m11 ARG 105 HA 0.21 0.01 0.29 -0.75 4.34 4.10 1d4m11 ARG 105 HB2 0.21 0.07 0.15 -0.04 1.90 2.29 1d4m11 ARG 105 HB3 0.10 0.03 0.06 -0.04 1.80 1.96 1d4m11 ARG 105 HG2 0.08 -0.03 0.01 -0.04 1.67 1.70 1d4m11 ARG 105 HG3 0.13 -0.06 0.10 -0.04 1.67 1.80 1d4m11 ARG 105 HD2 -0.01 0.21 0.03 -0.04 3.22 3.40 1d4m11 ARG 105 HD3 0.07 -0.05 -0.00 -0.04 3.22 3.19 1d4m11 LYS 106 H 0.05 0.34 -0.27 -0.55 8.42 7.98 1d4m11 LYS 106 HA 0.23 0.02 0.37 -0.75 4.32 4.20 1d4m11 LYS 106 HB2 -0.04 0.08 0.18 -0.04 1.87 2.05 1d4m11 LYS 106 HB3 -0.12 -0.03 -0.02 -0.04 1.79 1.59 1d4m11 LYS 106 HG2 0.04 -0.07 0.00 -0.04 1.46 1.39 1d4m11 LYS 106 HG3 -0.07 0.13 0.06 -0.04 1.46 1.54 1d4m11 LYS 106 HD2 -1.22 0.00 -0.04 -0.04 1.69 0.40 1d4m11 LYS 106 HD3 -0.33 -0.07 -0.01 -0.04 1.68 1.22 1d4m11 LYS 106 HE2 -0.20 -0.11 -0.04 -0.04 2.99 2.60 1d4m11 LYS 106 HE3 -0.28 -0.00 0.03 -0.04 2.99 2.70 1d4m11 LEU 107 H 0.07 0.59 0.04 -0.55 8.37 8.53 1d4m11 LEU 107 HA 0.29 -0.02 0.37 -0.75 4.35 4.23 1d4m11 LEU 107 HB2 0.04 0.10 0.13 -0.04 1.64 1.88 1d4m11 LEU 107 HB3 0.14 -0.08 -0.00 -0.04 1.64 1.66 1d4m11 LEU 107 HG 0.03 0.21 0.10 -0.04 1.64 1.94 1d4m11 LEU 107 HD13 0.06 -0.02 -0.05 -0.04 0.93 0.88 1d4m11 LEU 107 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1d4m11 GLU 108 H 0.09 0.59 -0.24 -0.55 8.60 8.49 1d4m11 GLU 108 HA 0.15 0.09 0.35 -0.75 4.29 4.14 1d4m11 GLU 108 HB2 0.16 0.08 0.06 -0.04 2.09 2.35 1d4m11 GLU 108 HB3 0.36 -0.08 0.12 -0.04 1.99 2.34 1d4m11 GLU 108 HG2 -0.40 -0.04 0.01 -0.04 2.34 1.87 1d4m11 GLU 108 HG3 -0.12 0.08 0.06 -0.04 2.34 2.33 1d4m11 MET 109 H 0.06 0.44 -0.76 -0.55 8.47 7.66 1d4m11 MET 109 HA -0.15 0.13 0.58 -0.75 4.52 4.32 1d4m11 MET 109 HB2 -0.26 0.28 0.13 -0.04 2.15 2.26 1d4m11 MET 109 HB3 -0.77 -0.14 0.09 -0.04 2.03 1.17 1d4m11 MET 109 HG2 -0.16 0.00 0.03 -0.04 2.63 2.46 1d4m11 MET 109 HG3 -0.03 0.11 0.00 -0.04 2.56 2.59 1d4m11 MET 109 HE3 -0.28 -0.02 0.01 -0.04 2.10 1.76 1d4m11 PHE 110 H 0.14 0.55 -0.13 -0.55 8.34 8.35 1d4m11 PHE 110 HA 0.08 0.06 0.74 -0.75 4.62 4.74 1d4m11 PHE 110 HB2 0.15 0.07 -0.04 -0.04 3.15 3.28 1d4m11 PHE 110 HB3 0.13 -0.04 0.01 -0.04 3.06 3.13 1d4m11 PHE 110 HD2 0.10 0.07 -0.09 -0.04 7.28 7.31 1d4m11 PHE 110 HE2 0.13 -0.00 -0.08 -0.04 7.38 7.39 1d4m11 PHE 110 HZ -0.06 -0.04 -0.07 -0.04 7.32 7.11 1d4m11 THR 111 H 0.17 0.64 0.30 -0.55 8.28 8.84 1d4m11 THR 111 HA 0.15 0.05 0.70 -0.75 4.39 4.54 1d4m11 THR 111 HB -0.40 -0.01 0.20 -0.04 4.32 4.08 1d4m11 THR 111 HG23 -0.55 -0.05 -0.00 -0.04 1.22 0.58 1d4m11 TYR 112 H 0.27 0.42 0.24 -0.55 8.29 8.67 1d4m11 TYR 112 HA 0.25 0.37 1.04 -0.75 4.56 5.46 1d4m11 TYR 112 HB2 0.40 -0.11 0.00 -0.04 3.06 3.31 1d4m11 TYR 112 HB3 0.14 0.02 -0.03 -0.04 2.98 3.06 1d4m11 TYR 112 HD2 0.12 0.05 -0.08 -0.04 7.15 7.20 1d4m11 TYR 112 HE2 0.07 -0.00 -0.04 -0.04 6.85 6.84 1d4m11 LEU 113 H 0.41 0.55 0.30 -0.55 8.37 9.07 1d4m11 LEU 113 HA 0.25 0.26 1.01 -0.75 4.35 5.12 1d4m11 LEU 113 HB2 0.33 0.00 -0.11 -0.04 1.64 1.83 1d4m11 LEU 113 HB3 0.29 -0.05 -0.12 -0.04 1.64 1.72 1d4m11 LEU 113 HG 0.45 -0.04 -0.07 -0.04 1.64 1.94 1d4m11 LEU 113 HD13 0.01 0.05 -0.02 -0.04 0.93 0.93 1d4m11 LEU 113 HD23 0.35 0.02 -0.11 -0.04 0.89 1.11 1d4m11 ARG 114 H 0.06 0.65 0.33 -0.55 8.46 8.94 1d4m11 ARG 114 HA -0.52 0.05 0.82 -0.75 4.34 3.93 1d4m11 ARG 114 HB2 -0.07 0.04 0.03 -0.04 1.90 1.85 1d4m11 ARG 114 HB3 0.04 -0.05 0.16 -0.04 1.80 1.91 1d4m11 ARG 114 HG2 -0.46 0.02 -0.14 -0.04 1.67 1.04 1d4m11 ARG 114 HG3 -1.90 -0.01 0.09 -0.04 1.67 -0.19 1d4m11 ARG 114 HD2 -0.39 0.24 0.09 -0.04 3.22 3.12 1d4m11 ARG 114 HD3 -0.02 -0.08 0.01 -0.04 3.22 3.08 1d4m11 PHE 115 H -0.32 0.25 0.18 -0.55 8.34 7.89 1d4m11 PHE 115 HA 0.03 0.31 0.45 -0.75 4.62 4.65 1d4m11 PHE 115 HB2 0.02 0.10 -0.01 -0.04 3.15 3.21 1d4m11 PHE 115 HB3 0.01 -0.03 -0.15 -0.04 3.06 2.84 1d4m11 PHE 115 HD2 0.09 0.07 -0.48 -0.04 7.28 6.92 1d4m11 PHE 115 HE2 0.04 0.01 -0.17 -0.04 7.38 7.22 1d4m11 PHE 115 HZ -0.06 0.01 -0.12 -0.04 7.32 7.10 1d4m11 ASP 116 H 0.25 0.67 0.32 -0.55 8.40 9.09 1d4m11 ASP 116 HA 0.24 0.08 0.64 -0.75 4.63 4.83 1d4m11 ASP 116 HB2 0.13 0.07 0.09 -0.04 2.71 2.96 1d4m11 ASP 116 HB3 0.14 0.04 0.08 -0.04 2.70 2.92 1d4m11 MET 117 H 0.07 0.79 0.31 -0.55 8.47 9.10 1d4m11 MET 117 HA -0.07 0.19 1.03 -0.75 4.52 4.93 1d4m11 MET 117 HB2 0.10 0.01 -0.28 -0.04 2.15 1.95 1d4m11 MET 117 HB3 -0.08 0.01 0.06 -0.04 2.03 1.97 1d4m11 MET 117 HG2 -0.64 -0.02 -0.15 -0.04 2.63 1.77 1d4m11 MET 117 HG3 -0.36 0.02 -0.39 -0.04 2.56 1.79 1d4m11 MET 117 HE3 -0.23 -0.00 -0.15 -0.04 2.10 1.68 1d4m11 GLU 118 H -0.12 0.66 0.24 -0.55 8.60 8.84 1d4m11 GLU 118 HA -0.06 0.18 0.98 -0.75 4.29 4.64 1d4m11 GLU 118 HB2 -0.07 -0.04 0.01 -0.04 2.09 1.95 1d4m11 GLU 118 HB3 -0.08 0.03 0.14 -0.04 1.99 2.05 1d4m11 GLU 118 HG2 -0.06 0.04 -0.33 -0.04 2.34 1.95 1d4m11 GLU 118 HG3 -0.04 -0.02 -0.09 -0.04 2.34 2.15 1d4m11 VAL 119 H -0.08 0.73 0.32 -0.55 8.24 8.66 1d4m11 VAL 119 HA -0.03 0.39 1.09 -0.75 4.13 4.82 1d4m11 VAL 119 HB -0.14 -0.04 0.05 -0.04 2.12 1.96 1d4m11 VAL 119 HG13 -0.33 -0.00 -0.16 -0.04 0.97 0.44 1d4m11 VAL 119 HG23 -0.16 0.01 -0.23 -0.04 0.95 0.53 1d4m11 THR 120 H -0.13 0.49 0.26 -0.55 8.28 8.35 1d4m11 THR 120 HA -0.22 0.34 1.05 -0.75 4.39 4.82 1d4m11 THR 120 HB -0.11 -0.10 -0.00 -0.04 4.32 4.06 1d4m11 THR 120 HG23 -0.14 0.03 -0.13 -0.04 1.22 0.95 1d4m11 PHE 121 H -0.07 0.67 0.20 -0.55 8.34 8.59 1d4m11 PHE 121 HA 0.00 0.29 1.14 -0.75 4.62 5.30 1d4m11 PHE 121 HB2 -0.30 -0.07 0.04 -0.04 3.15 2.78 1d4m11 PHE 121 HB3 -0.19 -0.02 -0.10 -0.04 3.06 2.71 1d4m11 PHE 121 HD2 -0.07 0.01 -0.20 -0.04 7.28 6.98 1d4m11 PHE 121 HE2 0.06 0.00 -0.21 -0.04 7.38 7.19 1d4m11 PHE 121 HZ 0.08 0.03 -0.20 -0.04 7.32 7.19 1d4m11 VAL 122 H 0.13 0.69 0.30 -0.55 8.24 8.80 1d4m11 VAL 122 HA -0.15 0.14 0.91 -0.75 4.13 4.27 1d4m11 VAL 122 HB 0.18 -0.03 0.15 -0.04 2.12 2.38 1d4m11 VAL 122 HG13 -0.02 0.00 -0.09 -0.04 0.97 0.82 1d4m11 VAL 122 HG23 -0.19 0.01 -0.18 -0.04 0.95 0.55 1d4m11 ILE 123 H -0.30 0.23 0.11 -0.55 8.25 7.74 1d4m11 ILE 123 HA -0.07 0.39 1.11 -0.75 4.18 4.86 1d4m11 ILE 123 HB -0.36 -0.03 0.04 -0.04 1.89 1.51 1d4m11 ILE 123 HG12 -0.13 0.02 -0.12 -0.04 1.49 1.23 1d4m11 ILE 123 HG13 -0.32 -0.10 -0.43 -0.04 1.21 0.32 1d4m11 ILE 123 HG23 -0.38 -0.00 -0.22 -0.04 0.93 0.28 1d4m11 ILE 123 HD13 -0.35 0.00 -0.16 -0.04 0.88 0.33 1d4m11 THR 124 H -0.01 0.56 0.32 -0.55 8.28 8.61 1d4m11 THR 124 HA 0.10 0.15 0.88 -0.75 4.39 4.77 1d4m11 THR 124 HB 0.04 0.03 0.09 -0.04 4.32 4.43 1d4m11 THR 124 HG23 0.03 0.01 -0.22 -0.04 1.22 1.00 1d4m11 SER 125 H 0.07 0.21 0.19 -0.55 8.46 8.39 1d4m11 SER 125 HA 0.02 0.34 1.09 -0.75 4.49 5.18 1d4m11 SER 125 HB2 0.09 -0.03 0.01 -0.04 3.95 3.98 1d4m11 SER 125 HB3 0.06 0.02 -0.12 -0.04 3.93 3.84 1d4m11 ARG 126 H 0.00 0.62 0.28 -0.55 8.46 8.81 1d4m11 ARG 126 HA 0.01 0.12 0.82 -0.75 4.34 4.53 1d4m11 ARG 126 HB2 -0.00 0.05 0.04 -0.04 1.90 1.95 1d4m11 ARG 126 HB3 0.00 0.01 -0.13 -0.04 1.80 1.64 1d4m11 ARG 126 HG2 -0.01 0.14 0.06 -0.04 1.67 1.82 1d4m11 ARG 126 HG3 -0.01 -0.06 -0.16 -0.04 1.67 1.40 1d4m11 ARG 126 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.12 1d4m11 ARG 126 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.06 1d4m11 GLN 127 H 0.00 0.14 0.14 -0.55 8.47 8.21 1d4m11 GLN 127 HA 0.00 0.07 0.81 -0.75 4.36 4.49 1d4m11 GLN 127 HB2 0.01 -0.04 0.10 -0.04 2.15 2.17 1d4m11 GLN 127 HB3 0.01 -0.05 0.12 -0.04 2.02 2.05 1d4m11 GLN 127 HG2 0.01 0.29 -0.20 -0.04 2.40 2.45 1d4m11 GLN 127 HG3 0.03 0.05 0.02 -0.04 2.39 2.45 1d4m11 GLN 127 HE21 0.07 0.47 0.13 -0.04 6.97 7.59 1d4m11 GLN 127 HE22 0.10 -0.02 -0.03 -0.04 7.69 7.70 1d4m11 ASP 128 H 0.00 0.44 0.28 -0.55 8.40 8.58 1d4m11 ASP 128 HA -0.01 0.02 0.44 -0.75 4.63 4.34 1d4m11 ASP 128 HB2 0.00 0.14 0.10 -0.04 2.71 2.91 1d4m11 ASP 128 HB3 -0.00 0.08 0.01 -0.04 2.70 2.75 1d4m11 PRO 129 HA -0.02 0.07 0.46 -0.51 4.44 4.43 1d4m11 PRO 129 HB2 -0.02 0.00 0.01 -0.04 2.28 2.23 1d4m11 PRO 129 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 1d4m11 PRO 129 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 1d4m11 PRO 129 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 1d4m11 PRO 129 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 1d4m11 PRO 129 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 1d4m11 GLY 130 H -0.04 0.31 0.17 -0.55 8.43 8.33 1d4m11 GLY 130 HA2 -0.04 0.03 0.32 -0.51 4.01 3.81 1d4m11 GLY 130 HA3 -0.08 0.12 0.30 -0.51 4.01 3.84 1d4m11 THR 131 H -0.07 0.13 0.12 -0.55 8.28 7.91 1d4m11 THR 131 HA -0.04 0.12 0.54 -0.75 4.39 4.25 1d4m11 THR 131 HB -0.04 0.02 0.03 -0.04 4.32 4.29 1d4m11 THR 131 HG23 -0.03 0.00 0.03 -0.04 1.22 1.19 1d4m11 THR 132 H -0.16 0.14 -0.02 -0.55 8.28 7.68 1d4m11 THR 132 HA -0.07 0.15 0.96 -0.75 4.39 4.67 1d4m11 THR 132 HB -0.02 0.03 0.02 -0.04 4.32 4.30 1d4m11 THR 132 HG23 -0.02 -0.00 -0.10 -0.04 1.22 1.05 1d4m11 LEU 133 H -0.05 0.12 0.06 -0.55 8.37 7.96 1d4m11 LEU 133 HA -0.09 0.26 0.80 -0.75 4.35 4.56 1d4m11 LEU 133 HB2 -0.02 -0.02 -0.02 -0.04 1.64 1.54 1d4m11 LEU 133 HB3 -0.00 0.02 0.03 -0.04 1.64 1.65 1d4m11 LEU 133 HG -0.07 -0.03 -0.45 -0.04 1.64 1.04 1d4m11 LEU 133 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1d4m11 LEU 133 HD23 -0.07 -0.00 -0.17 -0.04 0.89 0.60 1d4m11 ALA 134 H 0.04 -0.02 0.02 -0.55 8.40 7.89 1d4m11 ALA 134 HA 0.04 0.07 0.50 -0.75 4.34 4.20 1d4m11 ALA 134 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 1d4m11 GLN 135 H 0.03 0.37 0.35 -0.55 8.47 8.68 1d4m11 GLN 135 HA -0.01 0.06 0.28 -0.75 4.36 3.95 1d4m11 GLN 135 HB2 -0.06 -0.09 0.10 -0.04 2.15 2.06 1d4m11 GLN 135 HB3 -0.05 0.14 0.04 -0.04 2.02 2.11 1d4m11 GLN 135 HG2 0.08 0.20 -0.14 -0.04 2.40 2.50 1d4m11 GLN 135 HG3 0.01 -0.08 -0.15 -0.04 2.39 2.13 1d4m11 GLN 135 HE21 0.00 0.26 -0.01 -0.04 6.97 7.18 1d4m11 GLN 135 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.58 1d4m11 ASP 136 H -0.03 0.22 -0.05 -0.55 8.40 7.99 1d4m11 ASP 136 HA -0.01 0.16 0.76 -0.75 4.63 4.78 1d4m11 ASP 136 HB2 -0.01 -0.00 -0.15 -0.04 2.71 2.50 1d4m11 ASP 136 HB3 -0.02 -0.01 0.15 -0.04 2.70 2.79 1d4m11 MET 137 H -0.02 0.15 -0.02 -0.55 8.47 8.03 1d4m11 MET 137 HA -0.04 0.18 0.79 -0.75 4.52 4.70 1d4m11 MET 137 HB2 -0.04 -0.08 0.04 -0.04 2.15 2.03 1d4m11 MET 137 HB3 -0.03 -0.03 0.09 -0.04 2.03 2.02 1d4m11 MET 137 HG2 -0.05 -0.06 -0.04 -0.04 2.63 2.43 1d4m11 MET 137 HG3 -0.04 0.27 -0.09 -0.04 2.56 2.66 1d4m11 MET 137 HE3 -0.07 0.05 -0.20 -0.04 2.10 1.84 1d4m11 PRO 138 HA -0.03 0.03 0.47 -0.51 4.44 4.41 1d4m11 PRO 138 HB2 -0.03 0.10 -0.02 -0.04 2.28 2.29 1d4m11 PRO 138 HB3 -0.03 -0.03 0.12 -0.04 2.02 2.04 1d4m11 PRO 138 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 1d4m11 PRO 138 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 1d4m11 PRO 138 HD2 -0.04 0.11 0.19 -0.04 3.68 3.90 1d4m11 PRO 138 HD3 -0.03 0.26 0.30 -0.04 3.65 4.14 1d4m11 VAL 139 H -0.03 0.05 0.11 -0.55 8.24 7.82 1d4m11 VAL 139 HA -0.03 0.04 0.35 -0.75 4.13 3.74 1d4m11 VAL 139 HB -0.04 -0.01 0.12 -0.04 2.12 2.14 1d4m11 VAL 139 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 1d4m11 VAL 139 HG23 -0.08 0.05 0.02 -0.04 0.95 0.90 1d4m11 LEU 140 H -0.01 0.07 0.17 -0.55 8.37 8.06 1d4m11 LEU 140 HA -0.05 0.18 0.79 -0.75 4.35 4.51 1d4m11 LEU 140 HB2 0.08 -0.07 0.06 -0.04 1.64 1.68 1d4m11 LEU 140 HB3 -0.08 0.01 -0.07 -0.04 1.64 1.46 1d4m11 LEU 140 HG -0.02 0.09 -0.06 -0.04 1.64 1.61 1d4m11 LEU 140 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 1d4m11 LEU 140 HD23 -0.10 0.02 -0.03 -0.04 0.89 0.74 1d4m11 THR 141 H -0.06 0.17 0.21 -0.55 8.28 8.04 1d4m11 THR 141 HA 0.05 0.30 1.06 -0.75 4.39 5.04 1d4m11 THR 141 HB 0.02 -0.10 0.10 -0.04 4.32 4.30 1d4m11 THR 141 HG23 0.16 0.01 -0.18 -0.04 1.22 1.17 1d4m11 HIS 142 H 0.40 0.74 0.40 -0.55 8.41 9.40 1d4m11 HIS 142 HA 0.07 0.19 1.11 -0.75 4.63 5.25 1d4m11 HIS 142 HB2 0.27 -0.04 0.00 -0.04 3.26 3.46 1d4m11 HIS 142 HB3 0.08 0.09 0.02 -0.04 3.20 3.34 1d4m11 HIS 142 HD2 0.33 0.11 -0.12 -0.04 6.97 7.24 1d4m11 HIS 142 HE1 0.08 -0.01 -0.19 -0.04 7.75 7.58 1d4m11 GLN 143 H -0.05 0.62 0.31 -0.55 8.47 8.80 1d4m11 GLN 143 HA -0.35 0.38 1.13 -0.75 4.36 4.76 1d4m11 GLN 143 HB2 -0.28 -0.03 -0.06 -0.04 2.15 1.74 1d4m11 GLN 143 HB3 -0.27 -0.03 0.07 -0.04 2.02 1.75 1d4m11 GLN 143 HG2 -0.07 -0.03 -0.40 -0.04 2.40 1.86 1d4m11 GLN 143 HG3 -0.97 0.02 -0.09 -0.04 2.39 1.31 1d4m11 GLN 143 HE21 0.38 0.32 -0.02 -0.04 6.97 7.61 1d4m11 GLN 143 HE22 0.09 -0.04 -0.16 -0.04 7.69 7.54 1d4m11 ILE 144 H -0.21 0.60 0.31 -0.55 8.25 8.41 1d4m11 ILE 144 HA -0.02 0.23 1.01 -0.75 4.18 4.65 1d4m11 ILE 144 HB -0.25 -0.06 0.14 -0.04 1.89 1.67 1d4m11 ILE 144 HG12 -0.34 0.01 -0.14 -0.04 1.49 0.98 1d4m11 ILE 144 HG13 -0.19 -0.06 -0.36 -0.04 1.21 0.56 1d4m11 ILE 144 HG23 -0.37 0.00 -0.18 -0.04 0.93 0.33 1d4m11 ILE 144 HD13 -0.91 -0.01 -0.15 -0.04 0.88 -0.22 1d4m11 MET 145 H 0.20 0.85 0.35 -0.55 8.47 9.33 1d4m11 MET 145 HA 0.09 0.28 1.16 -0.75 4.52 5.30 1d4m11 MET 145 HB2 0.15 -0.02 -0.11 -0.04 2.15 2.13 1d4m11 MET 145 HB3 0.12 -0.04 0.04 -0.04 2.03 2.10 1d4m11 MET 145 HG2 -0.07 -0.06 -0.49 -0.04 2.63 1.97 1d4m11 MET 145 HG3 0.01 0.16 -0.15 -0.04 2.56 2.54 1d4m11 MET 145 HE3 -0.75 -0.03 -0.21 -0.04 2.10 1.06 1d4m11 TYR 146 H 0.20 0.78 0.30 -0.55 8.29 9.01 1d4m11 TYR 146 HA 0.11 0.18 1.01 -0.75 4.56 5.10 1d4m11 TYR 146 HB2 0.10 -0.07 0.00 -0.04 3.06 3.05 1d4m11 TYR 146 HB3 0.06 0.06 0.22 -0.04 2.98 3.28 1d4m11 TYR 146 HD2 0.06 0.07 -0.01 -0.04 7.15 7.23 1d4m11 TYR 146 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.75 1d4m11 VAL 147 H -0.02 0.61 0.21 -0.55 8.24 8.49 1d4m11 VAL 147 HA -0.29 0.20 0.98 -0.75 4.13 4.27 1d4m11 VAL 147 HB -0.03 -0.12 0.09 -0.04 2.12 2.02 1d4m11 VAL 147 HG13 -0.22 0.04 -0.23 -0.04 0.97 0.52 1d4m11 VAL 147 HG23 -0.28 0.01 -0.20 -0.04 0.95 0.44 1d4m11 PRO 148 HA -0.35 0.16 0.44 -0.51 4.44 4.18 1d4m11 PRO 148 HB2 -0.14 -0.01 -0.05 -0.04 2.28 2.04 1d4m11 PRO 148 HB3 -0.11 0.07 0.06 -0.04 2.02 2.00 1d4m11 PRO 148 HG2 -0.13 0.02 0.05 -0.04 2.03 1.93 1d4m11 PRO 148 HG3 -0.42 0.06 0.02 -0.04 2.03 1.66 1d4m11 PRO 148 HD2 -0.24 0.01 0.20 -0.04 3.68 3.61 1d4m11 PRO 148 HD3 -0.47 0.42 0.13 -0.04 3.65 3.68 1d4m11 PRO 149 HA -0.02 -0.05 0.38 -0.51 4.44 4.24 1d4m11 PRO 149 HB2 -0.03 0.02 0.02 -0.04 2.28 2.25 1d4m11 PRO 149 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.96 1d4m11 PRO 149 HG2 -0.04 0.01 0.07 -0.04 2.03 2.04 1d4m11 PRO 149 HG3 -0.03 0.23 0.04 -0.04 2.03 2.23 1d4m11 PRO 149 HD2 -0.04 0.10 0.11 -0.04 3.68 3.81 1d4m11 PRO 149 HD3 -0.03 0.10 -0.22 -0.04 3.65 3.47 1d4m11 GLY 150 H -0.05 0.12 0.14 -0.55 8.43 8.10 1d4m11 GLY 150 HA2 -0.05 -0.06 0.33 -0.51 4.01 3.72 1d4m11 GLY 150 HA3 -0.05 0.17 0.72 -0.51 4.01 4.34 1d4m11 GLY 151 H -0.10 0.51 -0.18 -0.55 8.43 8.11 1d4m11 GLY 151 HA2 -0.09 0.05 0.46 -0.51 4.01 3.92 1d4m11 GLY 151 HA3 -0.14 0.05 0.24 -0.51 4.01 3.65 1d4m11 PRO 152 HA -0.13 0.02 0.38 -0.51 4.44 4.20 1d4m11 PRO 152 HB2 -0.31 -0.03 0.01 -0.04 2.28 1.91 1d4m11 PRO 152 HB3 -0.06 -0.01 0.03 -0.04 2.02 1.94 1d4m11 PRO 152 HG2 -0.01 -0.00 0.06 -0.04 2.03 2.04 1d4m11 PRO 152 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 1d4m11 PRO 152 HD2 -0.15 0.09 0.17 -0.04 3.68 3.74 1d4m11 PRO 152 HD3 -0.08 0.13 0.22 -0.04 3.65 3.88 1d4m11 ILE 153 H -0.22 0.10 0.13 -0.55 8.25 7.71 1d4m11 ILE 153 HA -0.67 0.28 0.90 -0.75 4.18 3.94 1d4m11 ILE 153 HB -0.41 0.07 -0.01 -0.04 1.89 1.50 1d4m11 ILE 153 HG12 -0.15 -0.02 0.05 -0.04 1.49 1.33 1d4m11 ILE 153 HG13 -0.17 -0.06 -0.05 -0.04 1.21 0.88 1d4m11 ILE 153 HG23 -0.27 0.03 -0.12 -0.04 0.93 0.53 1d4m11 ILE 153 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.73 1d4m11 PRO 154 HA -0.53 -0.10 0.48 -0.51 4.44 3.78 1d4m11 PRO 154 HB2 -0.77 0.06 -0.07 -0.04 2.28 1.45 1d4m11 PRO 154 HB3 -1.00 0.04 0.00 -0.04 2.02 1.02 1d4m11 PRO 154 HG2 -2.03 0.08 -0.07 -0.04 2.03 -0.02 1d4m11 PRO 154 HG3 -1.46 -0.03 -0.12 -0.04 2.03 0.37 1d4m11 PRO 154 HD2 -2.06 0.11 0.11 -0.04 3.68 1.79 1d4m11 PRO 154 HD3 -1.12 0.31 0.16 -0.04 3.65 2.96 1d4m11 ALA 155 H -0.16 0.02 0.19 -0.55 8.40 7.90 1d4m11 ALA 155 HA 0.07 0.24 0.79 -0.75 4.34 4.68 1d4m11 ALA 155 HB3 0.02 -0.00 0.06 -0.04 1.41 1.45 1d4m11 LYS 156 H -0.10 0.12 0.06 -0.55 8.42 7.95 1d4m11 LYS 156 HA 0.10 0.20 0.45 -0.75 4.32 4.31 1d4m11 LYS 156 HB2 0.10 -0.04 0.04 -0.04 1.87 1.93 1d4m11 LYS 156 HB3 0.12 0.16 -0.05 -0.04 1.79 1.98 1d4m11 LYS 156 HG2 0.05 -0.15 -0.19 -0.04 1.46 1.13 1d4m11 LYS 156 HG3 0.08 -0.07 -0.24 -0.04 1.46 1.18 1d4m11 LYS 156 HD2 0.07 0.03 -0.09 -0.04 1.69 1.66 1d4m11 LYS 156 HD3 0.07 0.06 -0.12 -0.04 1.68 1.65 1d4m11 LYS 156 HE2 0.06 0.04 -0.06 -0.04 2.99 2.99 1d4m11 LYS 156 HE3 0.06 -0.05 -0.07 -0.04 2.99 2.89 1d4m11 VAL 157 H 0.12 0.21 0.10 -0.55 8.24 8.12 1d4m11 VAL 157 HA -0.08 0.09 0.26 -0.75 4.13 3.65 1d4m11 VAL 157 HB -0.14 0.12 0.11 -0.04 2.12 2.17 1d4m11 VAL 157 HG13 0.16 0.00 0.09 -0.04 0.97 1.18 1d4m11 VAL 157 HG23 0.05 -0.01 0.03 -0.04 0.95 0.97 1d4m11 ASP 158 H 0.06 -0.01 -0.32 -0.55 8.40 7.57 1d4m11 ASP 158 HA -0.00 0.30 0.83 -0.75 4.63 5.00 1d4m11 ASP 158 HB2 0.04 0.01 0.16 -0.04 2.71 2.88 1d4m11 ASP 158 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 1d4m11 ASP 159 H 0.33 0.40 -0.25 -0.55 8.40 8.34 1d4m11 ASP 159 HA 0.14 0.33 1.16 -0.75 4.63 5.50 1d4m11 ASP 159 HB2 0.10 0.03 0.12 -0.04 2.71 2.92 1d4m11 ASP 159 HB3 0.06 -0.03 0.02 -0.04 2.70 2.72 1d4m11 TYR 160 H 0.26 0.15 0.14 -0.55 8.29 8.29 1d4m11 TYR 160 HA 0.06 0.13 0.34 -0.75 4.56 4.33 1d4m11 TYR 160 HB2 0.00 0.04 0.07 -0.04 3.06 3.13 1d4m11 TYR 160 HB3 0.00 0.01 0.14 -0.04 2.98 3.09 1d4m11 TYR 160 HD2 -0.03 -0.02 -0.08 -0.04 7.15 6.98 1d4m11 TYR 160 HE2 -0.07 0.03 -0.05 -0.04 6.85 6.72 1d4m11 ALA 161 H -0.87 0.03 -0.39 -0.55 8.40 6.63 1d4m11 ALA 161 HA -0.70 0.05 0.31 -0.75 4.34 3.24 1d4m11 ALA 161 HB3 -0.84 0.03 -0.14 -0.04 1.41 0.42 1d4m11 TRP 162 H -0.07 0.42 -0.40 -0.55 7.97 7.37 1d4m11 TRP 162 HA -0.10 0.07 0.29 -0.75 4.62 4.12 1d4m11 TRP 162 HB2 -0.04 0.10 -0.03 -0.04 3.23 3.22 1d4m11 TRP 162 HB3 -0.00 -0.01 0.06 -0.04 3.23 3.24 1d4m11 TRP 162 HD1 -0.13 0.11 0.03 -0.04 7.22 7.18 1d4m11 TRP 162 HE1 -0.29 0.17 -0.02 -0.04 10.20 10.02 1d4m11 TRP 162 HE3 -0.07 0.00 -0.10 -0.04 7.59 7.39 1d4m11 TRP 162 HZ2 -0.32 -0.02 -0.21 -0.04 7.44 6.84 1d4m11 TRP 162 HZ3 -0.03 0.07 -0.27 -0.04 7.13 6.86 1d4m11 TRP 162 HH2 0.10 -0.05 -0.42 -0.04 7.19 6.77 1d4m11 GLN 163 H 0.04 0.41 -0.54 -0.55 8.47 7.84 1d4m11 GLN 163 HA 0.14 0.06 0.40 -0.75 4.36 4.20 1d4m11 GLN 163 HB2 0.06 -0.02 0.02 -0.04 2.15 2.18 1d4m11 GLN 163 HB3 0.08 -0.06 -0.03 -0.04 2.02 1.97 1d4m11 GLN 163 HG2 0.10 -0.04 0.03 -0.04 2.40 2.45 1d4m11 GLN 163 HG3 0.12 0.17 0.10 -0.04 2.39 2.74 1d4m11 GLN 163 HE21 0.13 -0.05 0.00 -0.04 6.97 7.01 1d4m11 GLN 163 HE22 0.17 -0.03 0.05 -0.04 7.69 7.84 1d4m11 THR 164 H 0.01 0.33 -0.22 -0.55 8.28 7.86 1d4m11 THR 164 HA 0.00 -0.06 0.30 -0.75 4.39 3.87 1d4m11 THR 164 HB 0.11 0.14 0.17 -0.04 4.32 4.69 1d4m11 THR 164 HG23 0.05 -0.04 -0.19 -0.04 1.22 1.00 1d4m11 SER 165 H 0.04 0.01 -0.23 -0.55 8.46 7.73 1d4m11 SER 165 HA 0.05 0.13 0.32 -0.75 4.49 4.23 1d4m11 SER 165 HB2 0.03 0.00 0.07 -0.04 3.95 4.01 1d4m11 SER 165 HB3 0.04 -0.01 0.05 -0.04 3.93 3.97 1d4m11 THR 166 H 0.01 -0.18 -0.36 -0.55 8.28 7.21 1d4m11 THR 166 HA 0.03 0.23 0.91 -0.75 4.39 4.80 1d4m11 THR 166 HB -0.01 -0.04 -0.01 -0.04 4.32 4.22 1d4m11 THR 166 HG23 0.01 0.00 -0.02 -0.04 1.22 1.17 1d4m11 ASN 167 H -0.01 -0.16 0.03 -0.55 8.53 7.83 1d4m11 ASN 167 HA -0.01 0.09 0.51 -0.75 4.76 4.60 1d4m11 ASN 167 HB2 -0.03 -0.14 0.02 -0.04 2.88 2.68 1d4m11 ASN 167 HB3 -0.04 0.47 0.17 -0.04 2.79 3.36 1d4m11 ASN 167 HD21 -0.19 -0.02 0.03 -0.04 7.03 6.80 1d4m11 ASN 167 HD22 -0.18 0.00 -0.03 -0.04 7.74 7.49 1d4m11 PRO 168 HA 0.10 0.10 0.63 -0.51 4.44 4.76 1d4m11 PRO 168 HB2 0.13 0.01 0.07 -0.04 2.28 2.45 1d4m11 PRO 168 HB3 0.12 0.03 0.13 -0.04 2.02 2.26 1d4m11 PRO 168 HG2 0.32 -0.07 0.21 -0.04 2.03 2.45 1d4m11 PRO 168 HG3 0.27 0.02 0.12 -0.04 2.03 2.40 1d4m11 PRO 168 HD2 0.11 0.19 0.34 -0.04 3.68 4.28 1d4m11 PRO 168 HD3 0.11 0.17 0.25 -0.04 3.65 4.13 1d4m11 SER 169 H 0.11 0.24 0.26 -0.55 8.46 8.53 1d4m11 SER 169 HA 0.04 0.31 0.93 -0.75 4.49 5.02 1d4m11 SER 169 HB2 0.12 0.03 -0.01 -0.04 3.95 4.06 1d4m11 SER 169 HB3 -0.24 -0.05 -0.11 -0.04 3.93 3.49 1d4m11 ILE 170 H -0.12 0.56 0.34 -0.55 8.25 8.48 1d4m11 ILE 170 HA 0.11 0.19 0.94 -0.75 4.18 4.66 1d4m11 ILE 170 HB -0.04 -0.06 0.09 -0.04 1.89 1.84 1d4m11 ILE 170 HG12 0.13 0.07 -0.01 -0.04 1.49 1.64 1d4m11 ILE 170 HG13 0.10 -0.00 -0.34 -0.04 1.21 0.92 1d4m11 ILE 170 HG23 0.16 -0.02 -0.20 -0.04 0.93 0.83 1d4m11 ILE 170 HD13 0.20 -0.02 -0.15 -0.04 0.88 0.87 1d4m11 PHE 171 H 0.32 0.23 0.15 -0.55 8.34 8.48 1d4m11 PHE 171 HA 0.14 0.35 1.01 -0.75 4.62 5.37 1d4m11 PHE 171 HB2 0.09 -0.02 0.16 -0.04 3.15 3.33 1d4m11 PHE 171 HB3 0.07 -0.02 0.03 -0.04 3.06 3.10 1d4m11 PHE 171 HD2 0.06 -0.01 -0.10 -0.04 7.28 7.19 1d4m11 PHE 171 HE2 0.05 0.03 -0.11 -0.04 7.38 7.31 1d4m11 PHE 171 HZ 0.09 0.12 -0.09 -0.04 7.32 7.40 1d4m11 TRP 172 H 0.36 0.63 0.28 -0.55 7.97 8.70 1d4m11 TRP 172 HA 0.11 0.14 0.82 -0.75 4.62 4.94 1d4m11 TRP 172 HB2 0.07 0.03 -0.18 -0.04 3.23 3.11 1d4m11 TRP 172 HB3 0.06 -0.03 -0.01 -0.04 3.23 3.21 1d4m11 TRP 172 HD1 0.08 0.02 0.03 -0.04 7.22 7.31 1d4m11 TRP 172 HE1 0.05 0.51 -0.17 -0.04 10.20 10.55 1d4m11 TRP 172 HE3 0.03 -0.07 -0.21 -0.04 7.59 7.29 1d4m11 TRP 172 HZ2 0.03 0.27 -0.12 -0.04 7.44 7.58 1d4m11 TRP 172 HZ3 -0.15 -0.03 -0.14 -0.04 7.13 6.77 1d4m11 TRP 172 HH2 0.01 0.05 0.04 -0.04 7.19 7.25 1d4m11 THR 173 H -0.70 0.22 0.15 -0.55 8.28 7.40 1d4m11 THR 173 HA -0.30 0.22 1.12 -0.75 4.39 4.67 1d4m11 THR 173 HB -0.30 -0.02 0.07 -0.04 4.32 4.04 1d4m11 THR 173 HG23 -0.18 0.07 -0.15 -0.04 1.22 0.93 1d4m11 GLU 174 H -0.33 0.56 0.28 -0.55 8.60 8.56 1d4m11 GLU 174 HA -0.82 0.04 0.39 -0.75 4.29 3.15 1d4m11 GLU 174 HB2 -0.06 -0.07 0.17 -0.04 2.09 2.09 1d4m11 GLU 174 HB3 0.01 -0.00 0.10 -0.04 1.99 2.06 1d4m11 GLU 174 HG2 0.29 0.04 -0.01 -0.04 2.34 2.62 1d4m11 GLU 174 HG3 0.21 0.16 0.06 -0.04 2.34 2.73 1d4m11 GLY 175 H 0.01 0.18 0.19 -0.55 8.43 8.26 1d4m11 GLY 175 HA2 0.02 -0.02 0.37 -0.51 4.01 3.87 1d4m11 GLY 175 HA3 -0.06 0.14 0.75 -0.51 4.01 4.33 1d4m11 ASN 176 H -0.17 0.17 -0.13 -0.55 8.53 7.86 1d4m11 ASN 176 HA 0.05 0.12 0.71 -0.75 4.76 4.89 1d4m11 ASN 176 HB2 -0.27 0.17 0.07 -0.04 2.88 2.81 1d4m11 ASN 176 HB3 0.11 -0.02 0.11 -0.04 2.79 2.94 1d4m11 ASN 176 HD21 -0.17 -0.08 -0.07 -0.04 7.03 6.68 1d4m11 ASN 176 HD22 -0.43 0.43 -0.00 -0.04 7.74 7.70 1d4m11 ALA 177 H 0.16 0.06 0.14 -0.55 8.40 8.21 1d4m11 ALA 177 HA 0.14 0.06 0.41 -0.75 4.34 4.20 1d4m11 ALA 177 HB3 0.11 0.00 0.10 -0.04 1.41 1.59 1d4m11 PRO 178 HA -0.27 -0.02 0.52 -0.51 4.44 4.15 1d4m11 PRO 178 HB2 -0.09 -0.03 0.05 -0.04 2.28 2.16 1d4m11 PRO 178 HB3 -0.17 0.29 0.18 -0.04 2.02 2.28 1d4m11 PRO 178 HG2 -0.07 -0.01 0.07 -0.04 2.03 1.98 1d4m11 PRO 178 HG3 -0.02 0.02 0.15 -0.04 2.03 2.14 1d4m11 PRO 178 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1d4m11 PRO 178 HD3 0.08 0.10 0.24 -0.04 3.65 4.03 1d4m11 ALA 179 H -0.71 0.06 0.22 -0.55 8.40 7.43 1d4m11 ALA 179 HA 0.06 0.09 0.50 -0.75 4.34 4.23 1d4m11 ALA 179 HB3 -0.10 -0.02 0.06 -0.04 1.41 1.31 1d4m11 ARG 180 H 0.09 0.24 0.24 -0.55 8.46 8.48 1d4m11 ARG 180 HA -0.02 0.31 0.80 -0.75 4.34 4.68 1d4m11 ARG 180 HB2 -0.04 0.04 -0.05 -0.04 1.90 1.81 1d4m11 ARG 180 HB3 0.01 -0.03 -0.08 -0.04 1.80 1.66 1d4m11 ARG 180 HG2 0.00 -0.05 -0.37 -0.04 1.67 1.22 1d4m11 ARG 180 HG3 -0.04 0.06 -0.05 -0.04 1.67 1.60 1d4m11 ARG 180 HD2 -0.00 -0.02 -0.10 -0.04 3.22 3.06 1d4m11 ARG 180 HD3 -0.02 -0.04 -0.13 -0.04 3.22 2.99 1d4m11 MET 181 H -0.02 0.58 0.37 -0.55 8.47 8.86 1d4m11 MET 181 HA 0.04 0.05 0.44 -0.75 4.52 4.29 1d4m11 MET 181 HB2 0.06 0.09 0.10 -0.04 2.15 2.35 1d4m11 MET 181 HB3 0.08 0.08 0.21 -0.04 2.03 2.37 1d4m11 MET 181 HG2 0.14 0.02 -0.17 -0.04 2.63 2.59 1d4m11 MET 181 HG3 0.15 -0.15 -0.54 -0.04 2.56 1.98 1d4m11 MET 181 HE3 0.05 0.04 -0.21 -0.04 2.10 1.93 1d4m11 SER 182 H 0.03 0.16 0.20 -0.55 8.46 8.31 1d4m11 SER 182 HA -0.01 0.32 1.15 -0.75 4.49 5.19 1d4m11 SER 182 HB2 0.04 -0.03 0.08 -0.04 3.95 3.99 1d4m11 SER 182 HB3 0.04 0.04 0.00 -0.04 3.93 3.96 1d4m11 ILE 183 H -0.01 0.71 0.40 -0.55 8.25 8.80 1d4m11 ILE 183 HA 0.00 0.16 0.81 -0.75 4.18 4.40 1d4m11 ILE 183 HB -0.08 -0.03 0.13 -0.04 1.89 1.86 1d4m11 ILE 183 HG12 -0.17 -0.00 -0.03 -0.04 1.49 1.24 1d4m11 ILE 183 HG13 -0.05 0.07 0.04 -0.04 1.21 1.23 1d4m11 ILE 183 HG23 -0.05 0.05 -0.06 -0.04 0.93 0.83 1d4m11 ILE 183 HD13 -0.07 -0.04 -0.33 -0.04 0.88 0.40 1d4m11 PRO 184 HA 0.12 0.06 0.66 -0.51 4.44 4.77 1d4m11 PRO 184 HB2 0.08 0.06 0.10 -0.04 2.28 2.48 1d4m11 PRO 184 HB3 0.07 0.00 0.08 -0.04 2.02 2.13 1d4m11 PRO 184 HG2 0.02 0.09 -0.10 -0.04 2.03 2.00 1d4m11 PRO 184 HG3 0.04 0.04 0.03 -0.04 2.03 2.09 1d4m11 PRO 184 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 1d4m11 PRO 184 HD3 0.04 0.15 0.10 -0.04 3.65 3.90 1d4m11 PHE 185 H 0.21 0.09 0.11 -0.55 8.34 8.20 1d4m11 PHE 185 HA -0.01 0.14 0.66 -0.75 4.62 4.65 1d4m11 PHE 185 HB2 -0.06 0.04 0.04 -0.04 3.15 3.13 1d4m11 PHE 185 HB3 -0.06 -0.02 0.18 -0.04 3.06 3.12 1d4m11 PHE 185 HD2 -0.41 0.04 0.07 -0.04 7.28 6.93 1d4m11 PHE 185 HE2 -0.91 0.04 -0.05 -0.04 7.38 6.42 1d4m11 PHE 185 HZ -0.38 -0.09 -0.61 -0.04 7.32 6.19 1d4m11 ILE 186 H -0.14 0.15 0.17 -0.55 8.25 7.88 1d4m11 ILE 186 HA -0.25 0.28 0.90 -0.75 4.18 4.36 1d4m11 ILE 186 HB -0.06 -0.00 0.14 -0.04 1.89 1.93 1d4m11 ILE 186 HG12 0.02 0.04 0.07 -0.04 1.49 1.58 1d4m11 ILE 186 HG13 -0.00 -0.04 -0.18 -0.04 1.21 0.95 1d4m11 ILE 186 HG23 -0.02 0.07 -0.13 -0.04 0.93 0.81 1d4m11 ILE 186 HD13 -0.02 -0.00 -0.00 -0.04 0.88 0.81 1d4m11 SER 187 H -1.50 0.00 -0.17 -0.55 8.46 6.25 1d4m11 SER 187 HA -0.19 0.06 0.45 -0.75 4.49 4.06 1d4m11 SER 187 HB2 -0.72 -0.03 -0.01 -0.04 3.95 3.15 1d4m11 SER 187 HB3 -0.99 0.14 -0.14 -0.04 3.93 2.90 1d4m11 ILE 188 H -0.10 0.09 0.18 -0.55 8.25 7.88 1d4m11 ILE 188 HA -0.09 0.19 0.70 -0.75 4.18 4.23 1d4m11 ILE 188 HB -0.04 -0.03 0.13 -0.04 1.89 1.91 1d4m11 ILE 188 HG12 -0.05 -0.04 0.09 -0.04 1.49 1.45 1d4m11 ILE 188 HG13 -0.05 -0.02 -0.24 -0.04 1.21 0.86 1d4m11 ILE 188 HG23 -0.05 0.02 0.05 -0.04 0.93 0.90 1d4m11 ILE 188 HD13 -0.04 0.00 0.01 -0.04 0.88 0.81 1d4m11 GLY 189 H -0.09 -0.07 -0.13 -0.55 8.43 7.60 1d4m11 GLY 189 HA2 -0.04 0.19 0.78 -0.51 4.01 4.44 1d4m11 GLY 189 HA3 -0.03 0.02 0.31 -0.51 4.01 3.80 1d4m11 ASN 190 H -0.07 0.11 0.11 -0.55 8.53 8.13 1d4m11 ASN 190 HA 0.05 0.20 0.50 -0.75 4.76 4.75 1d4m11 ASN 190 HB2 -0.21 -0.02 0.05 -0.04 2.88 2.66 1d4m11 ASN 190 HB3 -0.17 0.01 0.08 -0.04 2.79 2.67 1d4m11 ASN 190 HD21 -0.05 0.00 -0.04 -0.04 7.03 6.90 1d4m11 ASN 190 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 1d4m11 ALA 191 H -0.02 0.17 -0.15 -0.55 8.40 7.86 1d4m11 ALA 191 HA -0.14 0.13 0.55 -0.75 4.34 4.12 1d4m11 ALA 191 HB3 -0.16 0.01 -0.15 -0.04 1.41 1.07 1d4m11 TYR 192 H 0.15 0.70 0.37 -0.55 8.29 8.96 1d4m11 TYR 192 HA 0.09 0.03 0.66 -0.75 4.56 4.58 1d4m11 TYR 192 HB2 0.04 0.02 0.12 -0.04 3.06 3.20 1d4m11 TYR 192 HB3 0.05 0.05 -0.02 -0.04 2.98 3.03 1d4m11 TYR 192 HD2 -0.36 0.01 -0.04 -0.04 7.15 6.71 1d4m11 TYR 192 HE2 -0.40 0.07 -0.03 -0.04 6.85 6.45 1d4m11 SER 193 H 0.21 0.15 0.15 -0.55 8.46 8.43 1d4m11 SER 193 HA 0.37 0.26 1.06 -0.75 4.49 5.42 1d4m11 SER 193 HB2 0.17 -0.06 0.12 -0.04 3.95 4.13 1d4m11 SER 193 HB3 0.26 0.25 0.05 -0.04 3.93 4.44 1d4m11 ASN 194 H 0.10 0.81 0.31 -0.55 8.53 9.20 1d4m11 ASN 194 HA -0.21 0.05 0.66 -0.75 4.76 4.51 1d4m11 ASN 194 HB2 0.04 0.20 0.18 -0.04 2.88 3.25 1d4m11 ASN 194 HB3 -0.56 -0.06 0.01 -0.04 2.79 2.14 1d4m11 ASN 194 HD21 0.06 -0.06 -0.17 -0.04 7.03 6.82 1d4m11 ASN 194 HD22 -0.13 -0.04 -0.06 -0.04 7.74 7.46 1d4m11 PHE 195 H 0.13 0.24 0.06 -0.55 8.34 8.22 1d4m11 PHE 195 HA 0.11 0.07 0.74 -0.75 4.62 4.78 1d4m11 PHE 195 HB2 -0.02 0.02 0.00 -0.04 3.15 3.11 1d4m11 PHE 195 HB3 0.03 -0.10 0.00 -0.04 3.06 2.95 1d4m11 PHE 195 HD2 0.01 -0.08 -0.02 -0.04 7.28 7.15 1d4m11 PHE 195 HE2 0.01 0.10 -0.02 -0.04 7.38 7.43 1d4m11 PHE 195 HZ 0.00 0.06 0.00 -0.04 7.32 7.34 1d4m11 TYR 196 H 0.26 0.13 -0.02 -0.55 8.29 8.10 1d4m11 TYR 196 HA 0.07 0.15 0.51 -0.75 4.56 4.54 1d4m11 TYR 196 HB2 0.06 0.15 -0.23 -0.04 3.06 3.00 1d4m11 TYR 196 HB3 -0.02 -0.13 -0.33 -0.04 2.98 2.45 1d4m11 TYR 196 HD2 -0.08 0.02 -0.17 -0.04 7.15 6.89 1d4m11 TYR 196 HE2 -0.04 0.04 -0.35 -0.04 6.85 6.46 1d4m11 ASP 197 H -0.16 0.24 -0.04 -0.55 8.40 7.89 1d4m11 ASP 197 HA -0.32 0.08 0.74 -0.75 4.63 4.37 1d4m11 ASP 197 HB2 -0.04 0.00 0.09 -0.04 2.71 2.72 1d4m11 ASP 197 HB3 -0.09 0.03 0.23 -0.04 2.70 2.82 1d4m11 GLY 198 H -0.87 0.34 0.07 -0.55 8.43 7.43 1d4m11 GLY 198 HA2 -0.29 0.08 0.35 -0.51 4.01 3.64 1d4m11 GLY 198 HA3 -0.70 0.10 0.31 -0.51 4.01 3.20 1d4m11 TRP 199 H 0.23 0.16 0.12 -0.55 7.97 7.94 1d4m11 TRP 199 HA 0.13 0.42 0.96 -0.75 4.62 5.38 1d4m11 TRP 199 HB2 0.03 0.06 0.04 -0.04 3.23 3.33 1d4m11 TRP 199 HB3 0.05 0.11 0.10 -0.04 3.23 3.45 1d4m11 TRP 199 HD1 0.06 0.02 -0.02 -0.04 7.22 7.23 1d4m11 TRP 199 HE1 0.07 0.01 -0.08 -0.04 10.20 10.16 1d4m11 TRP 199 HE3 0.10 0.04 -0.75 -0.04 7.59 6.95 1d4m11 TRP 199 HZ2 -0.09 -0.02 -0.06 -0.04 7.44 7.23 1d4m11 TRP 199 HZ3 0.07 0.06 -0.19 -0.04 7.13 7.03 1d4m11 TRP 199 HH2 -0.08 -0.03 -0.05 -0.04 7.19 6.99 1d4m11 SER 200 H 0.32 0.24 0.29 -0.55 8.46 8.77 1d4m11 SER 200 HA 0.02 0.18 0.71 -0.75 4.49 4.65 1d4m11 SER 200 HB2 -0.00 0.03 0.10 -0.04 3.95 4.04 1d4m11 SER 200 HB3 0.03 0.05 0.14 -0.04 3.93 4.11 1d4m11 ASN 201 H 0.13 0.35 0.25 -0.55 8.53 8.71 1d4m11 ASN 201 HA -0.13 0.19 0.72 -0.75 4.76 4.78 1d4m11 ASN 201 HB2 0.01 -0.01 0.01 -0.04 2.88 2.85 1d4m11 ASN 201 HB3 0.02 -0.11 -0.03 -0.04 2.79 2.64 1d4m11 ASN 201 HD21 0.03 0.04 -0.05 -0.04 7.03 7.00 1d4m11 ASN 201 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.63 1d4m11 PHE 202 H 0.06 0.20 0.17 -0.55 8.34 8.23 1d4m11 PHE 202 HA 0.07 0.14 0.30 -0.75 4.62 4.38 1d4m11 PHE 202 HB2 0.02 -0.03 0.11 -0.04 3.15 3.21 1d4m11 PHE 202 HB3 0.03 0.05 0.09 -0.04 3.06 3.18 1d4m11 PHE 202 HD2 0.04 -0.02 0.07 -0.04 7.28 7.32 1d4m11 PHE 202 HE2 0.03 0.01 0.02 -0.04 7.38 7.41 1d4m11 PHE 202 HZ 0.03 0.02 0.02 -0.04 7.32 7.35 1d4m11 ASP 203 H 0.09 -0.02 -0.38 -0.55 8.40 7.55 1d4m11 ASP 203 HA 0.01 0.09 0.32 -0.75 4.63 4.29 1d4m11 ASP 203 HB2 0.01 -0.13 -0.09 -0.04 2.71 2.46 1d4m11 ASP 203 HB3 -0.10 0.03 -0.44 -0.04 2.70 2.15 1d4m11 GLN 204 H -0.06 0.40 -0.46 -0.55 8.47 7.80 1d4m11 GLN 204 HA -0.40 0.03 0.25 -0.75 4.36 3.48 1d4m11 GLN 204 HB2 -0.29 0.27 0.17 -0.04 2.15 2.26 1d4m11 GLN 204 HB3 -0.61 -0.06 0.20 -0.04 2.02 1.51 1d4m11 GLN 204 HG2 0.07 -0.03 -0.01 -0.04 2.40 2.39 1d4m11 GLN 204 HG3 -0.02 0.08 -0.22 -0.04 2.39 2.19 1d4m11 GLN 204 HE21 0.06 -0.03 -0.01 -0.04 6.97 6.95 1d4m11 GLN 204 HE22 0.10 0.00 -0.01 -0.04 7.69 7.75 1d4m11 ARG 205 H -0.21 0.13 0.04 -0.55 8.46 7.88 1d4m11 ARG 205 HA -0.71 0.22 0.63 -0.75 4.34 3.72 1d4m11 ARG 205 HB2 -0.11 -0.10 -0.16 -0.04 1.90 1.49 1d4m11 ARG 205 HB3 -0.13 -0.06 0.08 -0.04 1.80 1.66 1d4m11 ARG 205 HG2 -0.29 0.09 -0.11 -0.04 1.67 1.32 1d4m11 ARG 205 HG3 -0.29 0.08 -0.90 -0.04 1.67 0.52 1d4m11 ARG 205 HD2 -0.12 0.07 -0.10 -0.04 3.22 3.03 1d4m11 ARG 205 HD3 -0.09 -0.09 -0.14 -0.04 3.22 2.86 1d4m11 GLY 206 H 0.05 0.18 0.14 -0.55 8.43 8.26 1d4m11 GLY 206 HA2 0.11 0.06 0.33 -0.51 4.01 4.00 1d4m11 GLY 206 HA3 0.15 0.03 0.87 -0.51 4.01 4.56 1d4m11 SER 207 H 0.15 0.09 0.22 -0.55 8.46 8.37 1d4m11 SER 207 HA 0.14 0.12 0.68 -0.75 4.49 4.67 1d4m11 SER 207 HB2 0.03 -0.02 -0.01 -0.04 3.95 3.91 1d4m11 SER 207 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 1d4m11 TYR 208 H 0.06 0.20 0.22 -0.55 8.29 8.22 1d4m11 TYR 208 HA -0.56 0.36 0.99 -0.75 4.56 4.60 1d4m11 TYR 208 HB2 -1.42 0.02 -0.08 -0.04 3.06 1.54 1d4m11 TYR 208 HB3 -0.33 -0.04 0.12 -0.04 2.98 2.69 1d4m11 TYR 208 HD2 -1.15 -0.01 -0.11 -0.04 7.15 5.84 1d4m11 TYR 208 HE2 -0.26 -0.03 -0.03 -0.04 6.85 6.49 1d4m11 GLY 209 H -0.89 0.45 0.31 -0.55 8.43 7.76 1d4m11 GLY 209 HA2 -0.53 0.23 0.55 -0.51 4.01 3.75 1d4m11 GLY 209 HA3 -0.41 0.11 0.71 -0.51 4.01 3.91 1d4m11 TYR 210 H 0.14 0.14 0.18 -0.55 8.29 8.20 1d4m11 TYR 210 HA 0.04 0.04 0.14 -0.75 4.56 4.03 1d4m11 TYR 210 HB2 -0.04 0.12 -0.15 -0.04 3.06 2.95 1d4m11 TYR 210 HB3 -0.03 -0.07 -0.07 -0.04 2.98 2.77 1d4m11 TYR 210 HD2 0.00 -0.07 -0.13 -0.04 7.15 6.90 1d4m11 TYR 210 HE2 0.07 -0.05 -0.12 -0.04 6.85 6.71 1d4m11 ASN 211 H -0.61 0.13 -0.40 -0.55 8.53 7.11 1d4m11 ASN 211 HA -0.05 0.07 0.46 -0.75 4.76 4.49 1d4m11 ASN 211 HB2 -0.29 0.05 0.14 -0.04 2.88 2.75 1d4m11 ASN 211 HB3 -0.22 0.04 0.05 -0.04 2.79 2.61 1d4m11 ASN 211 HD21 -0.54 0.02 0.06 -0.04 7.03 6.53 1d4m11 ASN 211 HD22 -0.14 -0.01 0.11 -0.04 7.74 7.66 1d4m11 THR 212 H -0.13 0.60 -0.32 -0.55 8.28 7.89 1d4m11 THR 212 HA -0.11 0.05 0.26 -0.75 4.39 3.83 1d4m11 THR 212 HB -0.05 -0.11 -0.00 -0.04 4.32 4.11 1d4m11 THR 212 HG23 -0.01 0.16 -0.26 -0.04 1.22 1.07 1d4m11 LEU 213 H -0.14 0.38 -0.43 -0.55 8.37 7.63 1d4m11 LEU 213 HA -0.16 0.13 0.61 -0.75 4.35 4.18 1d4m11 LEU 213 HB2 -0.06 0.12 -0.02 -0.04 1.64 1.64 1d4m11 LEU 213 HB3 -0.10 -0.08 0.13 -0.04 1.64 1.56 1d4m11 LEU 213 HG -0.54 -0.04 -0.13 -0.04 1.64 0.90 1d4m11 LEU 213 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.78 1d4m11 LEU 213 HD23 -0.57 0.00 -0.15 -0.04 0.89 0.13 1d4m11 ASN 214 H -0.08 0.44 -0.33 -0.55 8.53 8.01 1d4m11 ASN 214 HA -0.05 0.09 0.88 -0.75 4.76 4.93 1d4m11 ASN 214 HB2 0.03 -0.01 0.07 -0.04 2.88 2.93 1d4m11 ASN 214 HB3 -0.09 0.07 0.24 -0.04 2.79 2.98 1d4m11 ASN 214 HD21 -0.19 0.34 -0.00 -0.04 7.03 7.14 1d4m11 ASN 214 HD22 -0.18 -0.05 0.02 -0.04 7.74 7.48 1d4m11 ASN 215 H -0.06 0.26 -0.04 -0.55 8.53 8.14 1d4m11 ASN 215 HA -0.11 0.10 0.58 -0.75 4.76 4.57 1d4m11 ASN 215 HB2 -0.07 0.05 -0.24 -0.04 2.88 2.57 1d4m11 ASN 215 HB3 -0.05 -0.00 0.21 -0.04 2.79 2.90 1d4m11 ASN 215 HD21 -0.05 -0.06 0.02 -0.04 7.03 6.90 1d4m11 ASN 215 HD22 -0.06 0.03 -0.01 -0.04 7.74 7.66 1d4m11 LEU 216 H -0.12 0.22 0.01 -0.55 8.37 7.94 1d4m11 LEU 216 HA -0.00 0.17 0.74 -0.75 4.35 4.50 1d4m11 LEU 216 HB2 -0.13 0.13 0.04 -0.04 1.64 1.63 1d4m11 LEU 216 HB3 -0.05 0.00 0.02 -0.04 1.64 1.57 1d4m11 LEU 216 HG -0.07 0.01 -0.03 -0.04 1.64 1.51 1d4m11 LEU 216 HD13 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1d4m11 LEU 216 HD23 -0.14 0.00 -0.10 -0.04 0.89 0.61 1d4m11 GLY 217 H -0.12 -0.02 -0.06 -0.55 8.43 7.69 1d4m11 GLY 217 HA2 0.01 -0.03 0.29 -0.51 4.01 3.78 1d4m11 GLY 217 HA3 0.02 0.26 0.80 -0.51 4.01 4.59 1d4m11 HIS 218 H 0.14 0.58 0.27 -0.55 8.41 8.85 1d4m11 HIS 218 HA -0.11 0.18 1.22 -0.75 4.63 5.17 1d4m11 HIS 218 HB2 0.21 -0.00 -0.06 -0.04 3.26 3.37 1d4m11 HIS 218 HB3 -0.10 0.02 -0.12 -0.04 3.20 2.97 1d4m11 HIS 218 HD2 -0.14 -0.02 -0.42 -0.04 6.97 6.35 1d4m11 HIS 218 HE1 -0.06 -0.02 -0.09 -0.04 7.75 7.54 1d4m11 ILE 219 H 0.10 0.58 0.35 -0.55 8.25 8.73 1d4m11 ILE 219 HA 0.30 0.27 0.94 -0.75 4.18 4.94 1d4m11 ILE 219 HB 0.44 -0.05 0.08 -0.04 1.89 2.32 1d4m11 ILE 219 HG12 0.32 0.08 -0.11 -0.04 1.49 1.74 1d4m11 ILE 219 HG13 0.30 -0.02 -0.27 -0.04 1.21 1.17 1d4m11 ILE 219 HG23 0.22 -0.01 -0.28 -0.04 0.93 0.81 1d4m11 ILE 219 HD13 0.55 -0.01 -0.16 -0.04 0.88 1.22 1d4m11 TYR 220 H 0.28 0.79 0.36 -0.55 8.29 9.17 1d4m11 TYR 220 HA 0.21 0.39 1.02 -0.75 4.56 5.43 1d4m11 TYR 220 HB2 -0.16 0.02 0.09 -0.04 3.06 2.97 1d4m11 TYR 220 HB3 -0.07 -0.01 -0.01 -0.04 2.98 2.84 1d4m11 TYR 220 HD2 0.04 0.01 -0.20 -0.04 7.15 6.96 1d4m11 TYR 220 HE2 -0.02 0.02 -0.11 -0.04 6.85 6.70 1d4m11 VAL 221 H 0.27 0.46 0.31 -0.55 8.24 8.72 1d4m11 VAL 221 HA 0.13 0.39 0.99 -0.75 4.13 4.89 1d4m11 VAL 221 HB -0.11 0.02 0.07 -0.04 2.12 2.06 1d4m11 VAL 221 HG13 -0.11 -0.04 -0.18 -0.04 0.97 0.60 1d4m11 VAL 221 HG23 -0.48 -0.01 -0.14 -0.04 0.95 0.27 1d4m11 ARG 222 H -0.22 0.52 0.37 -0.55 8.46 8.59 1d4m11 ARG 222 HA -0.15 0.15 0.70 -0.75 4.34 4.29 1d4m11 ARG 222 HB2 -0.34 0.07 0.27 -0.04 1.90 1.86 1d4m11 ARG 222 HB3 -0.57 -0.04 -0.00 -0.04 1.80 1.15 1d4m11 ARG 222 HG2 -1.69 -0.07 -0.05 -0.04 1.67 -0.18 1d4m11 ARG 222 HG3 -0.57 -0.09 -0.32 -0.04 1.67 0.66 1d4m11 ARG 222 HD2 -0.71 0.20 0.13 -0.04 3.22 2.79 1d4m11 ARG 222 HD3 -2.35 -0.02 0.09 -0.04 3.22 0.90 1d4m11 HIS 223 H 0.08 0.23 0.22 -0.55 8.41 8.40 1d4m11 HIS 223 HA -0.10 0.10 0.74 -0.75 4.63 4.61 1d4m11 HIS 223 HB2 -0.02 0.05 0.10 -0.04 3.26 3.35 1d4m11 HIS 223 HB3 -0.09 -0.10 0.04 -0.04 3.20 3.01 1d4m11 HIS 223 HD2 -0.32 -0.04 -0.08 -0.04 6.97 6.49 1d4m11 HIS 223 HE1 -0.14 0.12 -0.43 -0.04 7.75 7.25 1d4m11 VAL 224 H -0.01 0.64 0.28 -0.55 8.24 8.60 1d4m11 VAL 224 HA -0.07 0.16 0.58 -0.75 4.13 4.04 1d4m11 VAL 224 HB 0.04 -0.05 0.12 -0.04 2.12 2.20 1d4m11 VAL 224 HG13 0.04 0.00 -0.06 -0.04 0.97 0.91 1d4m11 VAL 224 HG23 0.20 0.00 -0.23 -0.04 0.95 0.88 1d4m11 SER 225 H -0.01 0.14 -0.00 -0.55 8.46 8.04 1d4m11 SER 225 HA -0.03 0.35 1.14 -0.75 4.49 5.20 1d4m11 SER 225 HB2 -0.02 -0.03 0.14 -0.04 3.95 4.00 1d4m11 SER 225 HB3 -0.02 -0.00 0.20 -0.04 3.93 4.06 1d4m11 GLY 226 H -0.01 0.24 -0.52 -0.55 8.43 7.59 1d4m11 GLY 226 HA2 -0.07 0.18 0.38 -0.51 4.01 3.99 1d4m11 GLY 226 HA3 -0.10 -0.05 0.25 -0.51 4.01 3.59 1d4m11 SER 227 H -0.05 0.09 -0.29 -0.55 8.46 7.67 1d4m11 SER 227 HA -0.07 0.17 0.41 -0.75 4.49 4.25 1d4m11 SER 227 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.93 1d4m11 SER 227 HB3 -0.03 0.02 -0.03 -0.04 3.93 3.85 1d4m11 SER 228 H -0.08 0.08 0.10 -0.55 8.46 8.01 1d4m11 SER 228 HA -0.07 0.20 0.86 -0.75 4.49 4.73 1d4m11 SER 228 HB2 -0.07 -0.04 0.06 -0.04 3.95 3.86 1d4m11 SER 228 HB3 -0.08 0.04 -0.00 -0.04 3.93 3.84 1d4m11 PRO 229 HA -0.13 0.04 0.36 -0.51 4.44 4.20 1d4m11 PRO 229 HB2 -0.50 0.01 0.05 -0.04 2.28 1.79 1d4m11 PRO 229 HB3 -0.31 0.01 0.04 -0.04 2.02 1.72 1d4m11 PRO 229 HG2 -0.14 -0.00 0.06 -0.04 2.03 1.91 1d4m11 PRO 229 HG3 -0.12 0.04 0.05 -0.04 2.03 1.96 1d4m11 PRO 229 HD2 -0.12 0.06 0.17 -0.04 3.68 3.75 1d4m11 PRO 229 HD3 -0.09 0.20 0.19 -0.04 3.65 3.91 1d4m11 HIS 230 H -0.15 0.13 -0.12 -0.55 8.41 7.72 1d4m11 HIS 230 HA -0.01 0.17 0.80 -0.75 4.63 4.83 1d4m11 HIS 230 HB2 -0.02 -0.04 -0.00 -0.04 3.26 3.16 1d4m11 HIS 230 HB3 -0.01 0.08 0.02 -0.04 3.20 3.25 1d4m11 HIS 230 HD2 -0.01 -0.00 -0.37 -0.04 6.97 6.54 1d4m11 HIS 230 HE1 -0.01 -0.08 -0.07 -0.04 7.75 7.55 1d4m11 PRO 231 HA -0.01 -0.03 0.51 -0.51 4.44 4.39 1d4m11 PRO 231 HB2 0.01 -0.02 0.05 -0.04 2.28 2.27 1d4m11 PRO 231 HB3 0.02 0.23 0.20 -0.04 2.02 2.42 1d4m11 PRO 231 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 1d4m11 PRO 231 HG3 0.02 0.01 0.09 -0.04 2.03 2.12 1d4m11 PRO 231 HD2 0.09 0.09 0.20 -0.04 3.68 4.02 1d4m11 PRO 231 HD3 0.06 0.16 0.15 -0.04 3.65 3.98 1d4m11 ILE 232 H -0.05 0.09 0.34 -0.55 8.25 8.08 1d4m11 ILE 232 HA -0.01 0.15 0.95 -0.75 4.18 4.51 1d4m11 ILE 232 HB -0.11 -0.05 0.14 -0.04 1.89 1.83 1d4m11 ILE 232 HG12 -0.01 -0.02 -0.06 -0.04 1.49 1.35 1d4m11 ILE 232 HG13 -0.02 0.12 -0.29 -0.04 1.21 0.98 1d4m11 ILE 232 HG23 -0.01 0.00 -0.25 -0.04 0.93 0.63 1d4m11 ILE 232 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.74 1d4m11 THR 233 H -0.01 0.73 0.32 -0.55 8.28 8.78 1d4m11 THR 233 HA -0.02 0.19 1.13 -0.75 4.39 4.92 1d4m11 THR 233 HB -0.02 0.00 0.12 -0.04 4.32 4.38 1d4m11 THR 233 HG23 -0.03 0.00 -0.21 -0.04 1.22 0.94 1d4m11 SER 234 H -0.17 0.63 0.34 -0.55 8.46 8.71 1d4m11 SER 234 HA -0.06 0.27 1.08 -0.75 4.49 5.03 1d4m11 SER 234 HB2 -1.11 0.05 0.05 -0.04 3.95 2.90 1d4m11 SER 234 HB3 -0.25 0.00 -0.08 -0.04 3.93 3.57 1d4m11 THR 235 H -0.06 0.66 0.37 -0.55 8.28 8.70 1d4m11 THR 235 HA -0.02 0.27 1.03 -0.75 4.39 4.92 1d4m11 THR 235 HB -0.03 -0.06 0.10 -0.04 4.32 4.29 1d4m11 THR 235 HG23 -0.07 0.00 -0.14 -0.04 1.22 0.97 1d4m11 ILE 236 H 0.07 0.55 0.29 -0.55 8.25 8.62 1d4m11 ILE 236 HA 0.00 0.27 1.13 -0.75 4.18 4.82 1d4m11 ILE 236 HB 0.16 -0.02 -0.07 -0.04 1.89 1.92 1d4m11 ILE 236 HG12 0.05 -0.03 -0.41 -0.04 1.49 1.06 1d4m11 ILE 236 HG13 0.01 0.02 -0.10 -0.04 1.21 1.11 1d4m11 ILE 236 HG23 0.03 0.01 -0.07 -0.04 0.93 0.86 1d4m11 ILE 236 HD13 -0.15 -0.01 -0.18 -0.04 0.88 0.50 1d4m11 ARG 237 H -0.00 0.64 0.31 -0.55 8.46 8.86 1d4m11 ARG 237 HA -0.25 0.27 1.03 -0.75 4.34 4.65 1d4m11 ARG 237 HB2 0.04 0.08 0.17 -0.04 1.90 2.15 1d4m11 ARG 237 HB3 -0.08 -0.03 0.03 -0.04 1.80 1.68 1d4m11 ARG 237 HG2 -0.25 0.03 0.08 -0.04 1.67 1.49 1d4m11 ARG 237 HG3 -0.14 -0.00 -0.08 -0.04 1.67 1.41 1d4m11 ARG 237 HD2 0.09 -0.01 -0.04 -0.04 3.22 3.22 1d4m11 ARG 237 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 1d4m11 VAL 238 H -0.38 0.53 0.25 -0.55 8.24 8.09 1d4m11 VAL 238 HA -0.08 0.28 1.14 -0.75 4.13 4.71 1d4m11 VAL 238 HB 0.20 0.03 -0.05 -0.04 2.12 2.26 1d4m11 VAL 238 HG13 -0.25 -0.02 -0.14 -0.04 0.97 0.52 1d4m11 VAL 238 HG23 -0.17 0.00 -0.20 -0.04 0.95 0.54 1d4m11 TYR 239 H -0.03 0.77 0.34 -0.55 8.29 8.82 1d4m11 TYR 239 HA -0.17 0.32 1.01 -0.75 4.56 4.97 1d4m11 TYR 239 HB2 -0.14 -0.01 0.10 -0.04 3.06 2.97 1d4m11 TYR 239 HB3 -0.09 -0.03 -0.12 -0.04 2.98 2.70 1d4m11 TYR 239 HD2 -0.12 0.13 -0.34 -0.04 7.15 6.77 1d4m11 TYR 239 HE2 -0.10 -0.01 -0.12 -0.04 6.85 6.58 1d4m11 PHE 240 H 0.04 0.49 0.36 -0.55 8.34 8.69 1d4m11 PHE 240 HA -0.08 0.26 0.96 -0.75 4.62 5.01 1d4m11 PHE 240 HB2 -0.07 -0.00 0.14 -0.04 3.15 3.18 1d4m11 PHE 240 HB3 -0.09 0.03 -0.05 -0.04 3.06 2.91 1d4m11 PHE 240 HD2 -0.04 0.11 -0.24 -0.04 7.28 7.07 1d4m11 PHE 240 HE2 0.06 -0.02 -0.18 -0.04 7.38 7.21 1d4m11 PHE 240 HZ 0.19 -0.02 -0.14 -0.04 7.32 7.31 1d4m11 LYS 241 H -0.04 0.45 0.14 -0.55 8.42 8.41 1d4m11 LYS 241 HA -0.09 0.36 0.67 -0.75 4.32 4.51 1d4m11 LYS 241 HB2 -0.04 -0.10 -0.25 -0.04 1.87 1.44 1d4m11 LYS 241 HB3 -0.08 -0.08 0.07 -0.04 1.79 1.66 1d4m11 LYS 241 HG2 -0.11 0.21 -0.27 -0.04 1.46 1.24 1d4m11 LYS 241 HG3 -0.07 -0.11 -0.47 -0.04 1.46 0.76 1d4m11 LYS 241 HD2 -0.09 -0.10 -0.14 -0.04 1.69 1.32 1d4m11 LYS 241 HD3 -0.10 0.05 -0.21 -0.04 1.68 1.38 1d4m11 LYS 241 HE2 -0.06 -0.06 -0.09 -0.04 2.99 2.75 1d4m11 LYS 241 HE3 -0.06 0.16 -0.11 -0.04 2.99 2.93 1d4m11 PRO 242 HA -0.38 0.21 0.69 -0.51 4.44 4.44 1d4m11 PRO 242 HB2 -0.48 -0.03 -0.12 -0.04 2.28 1.61 1d4m11 PRO 242 HB3 -1.65 -0.01 -0.03 -0.04 2.02 0.29 1d4m11 PRO 242 HG2 -0.49 0.05 -0.01 -0.04 2.03 1.54 1d4m11 PRO 242 HG3 -0.70 -0.02 -0.06 -0.04 2.03 1.20 1d4m11 PRO 242 HD2 -0.23 0.46 0.14 -0.04 3.68 4.02 1d4m11 PRO 242 HD3 -0.18 0.13 -0.07 -0.04 3.65 3.49 1d4m11 LYS 243 H -0.12 0.69 0.26 -0.55 8.42 8.69 1d4m11 LYS 243 HA -0.18 0.10 0.61 -0.75 4.32 4.09 1d4m11 LYS 243 HB2 -0.54 -0.07 0.03 -0.04 1.87 1.25 1d4m11 LYS 243 HB3 -0.23 0.14 -0.13 -0.04 1.79 1.53 1d4m11 LYS 243 HG2 -0.21 0.06 -0.23 -0.04 1.46 1.03 1d4m11 LYS 243 HG3 -0.62 -0.06 -0.18 -0.04 1.46 0.56 1d4m11 LYS 243 HD2 -0.26 -0.02 -0.11 -0.04 1.69 1.26 1d4m11 LYS 243 HD3 -0.15 0.05 -0.14 -0.04 1.68 1.40 1d4m11 LYS 243 HE2 -0.07 0.01 -0.23 -0.04 2.99 2.67 1d4m11 LYS 243 HE3 -0.06 -0.03 -0.18 -0.04 2.99 2.68 1d4m11 HIS 244 H -0.07 0.14 0.15 -0.55 8.41 8.09 1d4m11 HIS 244 HA -0.00 0.02 0.34 -0.75 4.63 4.24 1d4m11 HIS 244 HB2 0.05 0.07 0.39 -0.04 3.26 3.73 1d4m11 HIS 244 HB3 0.01 0.01 0.17 -0.04 3.20 3.36 1d4m11 HIS 244 HD2 0.00 0.01 0.01 -0.04 6.97 6.94 1d4m11 HIS 244 HE1 0.02 0.02 -0.08 -0.04 7.75 7.66 1d4m11 THR 245 H 0.02 -0.03 0.01 -0.55 8.28 7.73 1d4m11 THR 245 HA 0.11 0.42 0.75 -0.75 4.39 4.91 1d4m11 THR 245 HB -0.06 -0.12 -0.15 -0.04 4.32 3.95 1d4m11 THR 245 HG23 0.06 0.02 -0.22 -0.04 1.22 1.03 1d4m11 ARG 246 H -0.08 0.56 0.38 -0.55 8.46 8.77 1d4m11 ARG 246 HA -0.41 0.06 0.76 -0.75 4.34 4.00 1d4m11 ARG 246 HB2 -0.35 0.02 0.14 -0.04 1.90 1.66 1d4m11 ARG 246 HB3 -1.03 -0.01 0.03 -0.04 1.80 0.75 1d4m11 ARG 246 HG2 -0.17 0.16 -0.40 -0.04 1.67 1.22 1d4m11 ARG 246 HG3 -0.10 0.03 -0.12 -0.04 1.67 1.45 1d4m11 ARG 246 HD2 -0.31 -0.02 0.04 -0.04 3.22 2.89 1d4m11 ARG 246 HD3 -0.12 -0.02 -0.00 -0.04 3.22 3.04 1d4m11 ALA 247 H -0.72 0.22 0.19 -0.55 8.40 7.54 1d4m11 ALA 247 HA -0.24 0.30 1.02 -0.75 4.34 4.67 1d4m11 ALA 247 HB3 -0.66 0.01 -0.03 -0.04 1.41 0.69 1d4m11 TRP 248 H 0.45 0.70 0.31 -0.55 7.97 8.88 1d4m11 TRP 248 HA 0.12 0.19 1.06 -0.75 4.62 5.23 1d4m11 TRP 248 HB2 0.31 -0.02 -0.02 -0.04 3.23 3.45 1d4m11 TRP 248 HB3 0.19 -0.02 0.00 -0.04 3.23 3.36 1d4m11 TRP 248 HD1 0.05 -0.01 0.00 -0.04 7.22 7.22 1d4m11 TRP 248 HE1 -0.00 -0.01 -0.05 -0.04 10.20 10.09 1d4m11 TRP 248 HE3 0.13 0.07 -0.42 -0.04 7.59 7.34 1d4m11 TRP 248 HZ2 -0.06 0.01 -0.08 -0.04 7.44 7.26 1d4m11 TRP 248 HZ3 -0.10 -0.02 -0.39 -0.04 7.13 6.59 1d4m11 TRP 248 HH2 -0.17 0.06 -0.08 -0.04 7.19 6.95 1d4m11 VAL 249 H 0.33 0.11 0.16 -0.55 8.24 8.29 1d4m11 VAL 249 HA 0.15 0.09 0.46 -0.75 4.13 4.08 1d4m11 VAL 249 HB 0.14 0.02 0.13 -0.04 2.12 2.37 1d4m11 VAL 249 HG13 0.31 -0.00 -0.14 -0.04 0.97 1.10 1d4m11 VAL 249 HG23 0.03 0.02 0.04 -0.04 0.95 1.00 1d4m11 PRO 250 HA -0.04 0.29 0.69 -0.51 4.44 4.86 1d4m11 PRO 250 HB2 -0.08 0.09 0.02 -0.04 2.28 2.28 1d4m11 PRO 250 HB3 0.06 -0.01 0.09 -0.04 2.02 2.11 1d4m11 PRO 250 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 1d4m11 PRO 250 HG3 0.06 0.00 0.07 -0.04 2.03 2.11 1d4m11 PRO 250 HD2 0.10 0.02 0.25 -0.04 3.68 4.01 1d4m11 PRO 250 HD3 0.17 0.06 0.07 -0.04 3.65 3.90 1d4m11 ARG 251 H -0.18 0.69 0.15 -0.55 8.46 8.57 1d4m11 ARG 251 HA -0.09 0.12 0.89 -0.75 4.34 4.50 1d4m11 ARG 251 HB2 -0.15 0.19 -0.06 -0.04 1.90 1.84 1d4m11 ARG 251 HB3 -0.17 -0.11 0.03 -0.04 1.80 1.52 1d4m11 ARG 251 HG2 -0.06 -0.02 -0.38 -0.04 1.67 1.17 1d4m11 ARG 251 HG3 -0.05 0.08 -0.46 -0.04 1.67 1.21 1d4m11 ARG 251 HD2 0.10 0.08 -0.24 -0.04 3.22 3.11 1d4m11 ARG 251 HD3 -0.42 0.03 -0.08 -0.04 3.22 2.71 1d4m11 PRO 252 HA -0.09 0.05 0.47 -0.51 4.44 4.36 1d4m11 PRO 252 HB2 -0.10 0.03 -0.01 -0.04 2.28 2.16 1d4m11 PRO 252 HB3 -0.08 0.00 0.09 -0.04 2.02 2.00 1d4m11 PRO 252 HG2 -0.09 -0.02 0.07 -0.04 2.03 1.95 1d4m11 PRO 252 HG3 -0.08 0.01 0.07 -0.04 2.03 1.99 1d4m11 PRO 252 HD2 -0.13 0.08 0.16 -0.04 3.68 3.74 1d4m11 PRO 252 HD3 -0.10 0.09 0.20 -0.04 3.65 3.80 1d4m11 PRO 253 HA -0.04 0.13 0.42 -0.51 4.44 4.43 1d4m11 PRO 253 HB2 -0.05 -0.00 -0.06 -0.04 2.28 2.13 1d4m11 PRO 253 HB3 -0.02 0.03 0.05 -0.04 2.02 2.04 1d4m11 PRO 253 HG2 -0.06 -0.03 0.06 -0.04 2.03 1.97 1d4m11 PRO 253 HG3 -0.09 0.10 0.08 -0.04 2.03 2.08 1d4m11 PRO 253 HD2 -0.07 0.04 0.18 -0.04 3.68 3.79 1d4m11 PRO 253 HD3 -0.09 0.11 0.25 -0.04 3.65 3.88 1d4m11 ARG 254 H -0.01 0.13 0.10 -0.55 8.46 8.13 1d4m11 ARG 254 HA -0.12 -0.02 0.39 -0.75 4.34 3.84 1d4m11 ARG 254 HB2 -0.01 0.03 0.09 -0.04 1.90 1.97 1d4m11 ARG 254 HB3 -0.10 -0.05 0.13 -0.04 1.80 1.74 1d4m11 ARG 254 HG2 -1.14 -0.08 -0.08 -0.04 1.67 0.33 1d4m11 ARG 254 HG3 -0.38 0.13 -0.38 -0.04 1.67 0.99 1d4m11 ARG 254 HD2 -0.23 -0.12 0.02 -0.04 3.22 2.85 1d4m11 ARG 254 HD3 -0.15 -0.03 -0.01 -0.04 3.22 2.99 1d4m11 LEU 255 H -0.17 0.03 0.19 -0.55 8.37 7.87 1d4m11 LEU 255 HA -0.09 0.14 0.65 -0.75 4.35 4.29 1d4m11 LEU 255 HB2 -0.10 0.06 0.05 -0.04 1.64 1.61 1d4m11 LEU 255 HB3 -0.14 -0.10 0.13 -0.04 1.64 1.48 1d4m11 LEU 255 HG -0.07 -0.05 -0.33 -0.04 1.64 1.14 1d4m11 LEU 255 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 1d4m11 LEU 255 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.71 1d4m11 CYS 256 H -0.20 -0.01 0.08 -0.55 8.50 7.81 1d4m11 CYS 256 HA -0.06 0.07 0.59 -0.75 4.58 4.42 1d4m11 CYS 256 HB2 -0.13 0.01 0.02 -0.04 2.97 2.84 1d4m11 CYS 256 HB3 0.06 0.03 0.10 -0.04 2.97 3.12 1d4m11 GLN 257 H -0.03 0.05 0.14 -0.55 8.47 8.09 1d4m11 GLN 257 HA -0.12 0.07 0.38 -0.75 4.36 3.95 1d4m11 GLN 257 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 1d4m11 GLN 257 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 1d4m11 GLN 257 HG2 -0.01 -0.00 0.09 -0.04 2.40 2.43 1d4m11 GLN 257 HG3 0.01 -0.03 0.04 -0.04 2.39 2.37 1d4m11 GLN 257 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.87 1d4m11 GLN 257 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.64 1d4m11 TYR 258 H 0.08 0.05 0.15 -0.55 8.29 8.01 1d4m11 TYR 258 HA 0.07 0.19 0.64 -0.75 4.56 4.70 1d4m11 TYR 258 HB2 0.01 -0.09 0.08 -0.04 3.06 3.02 1d4m11 TYR 258 HB3 0.02 0.07 -0.02 -0.04 2.98 3.01 1d4m11 TYR 258 HD2 0.03 -0.02 0.05 -0.04 7.15 7.17 1d4m11 TYR 258 HE2 0.02 0.01 0.00 -0.04 6.85 6.84 1d4m11 LYS 259 H 0.20 0.22 0.22 -0.55 8.42 8.51 1d4m11 LYS 259 HA 0.08 0.17 0.90 -0.75 4.32 4.71 1d4m11 LYS 259 HB2 0.10 0.07 -0.03 -0.04 1.87 1.96 1d4m11 LYS 259 HB3 0.06 -0.08 -0.05 -0.04 1.79 1.68 1d4m11 LYS 259 HG2 0.10 0.12 -0.34 -0.04 1.46 1.30 1d4m11 LYS 259 HG3 0.07 -0.09 -0.17 -0.04 1.46 1.23 1d4m11 LYS 259 HD2 0.04 -0.06 -0.07 -0.04 1.69 1.56 1d4m11 LYS 259 HD3 0.05 0.05 -0.04 -0.04 1.68 1.70 1d4m11 LYS 259 HE2 0.05 0.04 -0.15 -0.04 2.99 2.89 1d4m11 LYS 259 HE3 0.05 -0.05 -0.09 -0.04 2.99 2.87 1d4m11 LYS 260 H 0.12 0.23 0.18 -0.55 8.42 8.40 1d4m11 LYS 260 HA 0.02 0.20 0.96 -0.75 4.32 4.74 1d4m11 LYS 260 HB2 0.09 0.07 0.02 -0.04 1.87 2.01 1d4m11 LYS 260 HB3 0.05 -0.15 -0.02 -0.04 1.79 1.63 1d4m11 LYS 260 HG2 0.06 -0.02 -0.36 -0.04 1.46 1.11 1d4m11 LYS 260 HG3 0.06 -0.03 -0.09 -0.04 1.46 1.36 1d4m11 LYS 260 HD2 0.06 -0.06 0.01 -0.04 1.69 1.66 1d4m11 LYS 260 HD3 0.04 0.17 0.05 -0.04 1.68 1.90 1d4m11 LYS 260 HE2 0.04 0.03 -0.10 -0.04 2.99 2.92 1d4m11 LYS 260 HE3 0.04 -0.04 -0.05 -0.04 2.99 2.91 1d4m11 ALA 261 H -0.13 0.11 0.14 -0.55 8.40 7.98 1d4m11 ALA 261 HA -0.27 0.32 0.45 -0.75 4.34 4.08 1d4m11 ALA 261 HB3 -0.68 -0.01 0.03 -0.04 1.41 0.70 1d4m11 PHE 262 H -0.13 0.01 -0.05 -0.55 8.34 7.62 1d4m11 PHE 262 HA 0.07 0.31 0.98 -0.75 4.62 5.23 1d4m11 PHE 262 HB2 -0.06 -0.01 0.11 -0.04 3.15 3.14 1d4m11 PHE 262 HB3 -0.18 -0.01 0.19 -0.04 3.06 3.01 1d4m11 PHE 262 HD2 0.02 0.01 -0.02 -0.04 7.28 7.25 1d4m11 PHE 262 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1d4m11 PHE 262 HZ -0.03 0.07 -0.03 -0.04 7.32 7.29 1d4m11 SER 263 H 0.13 0.44 -0.32 -0.55 8.46 8.16 1d4m11 SER 263 HA 0.01 0.07 0.48 -0.75 4.49 4.30 1d4m11 SER 263 HB2 0.10 -0.04 0.19 -0.04 3.95 4.16 1d4m11 SER 263 HB3 0.05 0.13 -0.14 -0.04 3.93 3.93 1d4m11 VAL 264 H 0.26 0.12 0.15 -0.55 8.24 8.22 1d4m11 VAL 264 HA 0.35 0.19 0.50 -0.75 4.13 4.42 1d4m11 VAL 264 HB 0.30 -0.08 0.16 -0.04 2.12 2.46 1d4m11 VAL 264 HG13 0.30 0.01 -0.10 -0.04 0.97 1.14 1d4m11 VAL 264 HG23 0.45 0.02 0.05 -0.04 0.95 1.42 1d4m11 ASP 265 H 0.18 -0.10 -0.39 -0.55 8.40 7.54 1d4m11 ASP 265 HA 0.09 -0.03 0.25 -0.75 4.63 4.19 1d4m11 ASP 265 HB2 0.10 -0.04 -0.03 -0.04 2.71 2.69 1d4m11 ASP 265 HB3 0.03 0.07 -0.09 -0.04 2.70 2.67 1d4m11 PHE 266 H -0.32 0.18 0.18 -0.55 8.34 7.82 1d4m11 PHE 266 HA 0.03 0.17 0.72 -0.75 4.62 4.78 1d4m11 PHE 266 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.11 1d4m11 PHE 266 HB3 0.01 0.23 -0.19 -0.04 3.06 3.07 1d4m11 PHE 266 HD2 0.02 0.12 -0.43 -0.04 7.28 6.95 1d4m11 PHE 266 HE2 0.01 -0.04 -0.11 -0.04 7.38 7.20 1d4m11 PHE 266 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 1d4m11 THR 267 H 0.20 0.29 0.12 -0.55 8.28 8.35 1d4m11 THR 267 HA -0.04 0.14 0.76 -0.75 4.39 4.50 1d4m11 THR 267 HB 0.06 -0.02 0.09 -0.04 4.32 4.40 1d4m11 THR 267 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 1d4m11 PRO 268 HA 0.24 -0.00 0.41 -0.51 4.44 4.58 1d4m11 PRO 268 HB2 0.05 -0.01 0.06 -0.04 2.28 2.34 1d4m11 PRO 268 HB3 0.09 0.03 0.04 -0.04 2.02 2.14 1d4m11 PRO 268 HG2 0.02 0.01 0.07 -0.04 2.03 2.10 1d4m11 PRO 268 HG3 0.10 0.04 0.06 -0.04 2.03 2.19 1d4m11 PRO 268 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1d4m11 PRO 268 HD3 -0.09 0.19 0.20 -0.04 3.65 3.91 1d4m11 THR 269 H 0.06 0.18 0.20 -0.55 8.28 8.17 1d4m11 THR 269 HA 0.02 0.16 0.84 -0.75 4.39 4.66 1d4m11 THR 269 HB -0.02 -0.05 0.02 -0.04 4.32 4.23 1d4m11 THR 269 HG23 -0.01 0.06 -0.04 -0.04 1.22 1.20 1d4m11 PRO 270 HA 0.00 -0.00 0.52 -0.51 4.44 4.45 1d4m11 PRO 270 HB2 -0.00 0.12 0.03 -0.04 2.28 2.38 1d4m11 PRO 270 HB3 0.00 -0.02 0.10 -0.04 2.02 2.07 1d4m11 PRO 270 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 1d4m11 PRO 270 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 1d4m11 PRO 270 HD2 0.01 0.11 0.22 -0.04 3.68 3.97 1d4m11 PRO 270 HD3 0.01 0.12 0.08 -0.04 3.65 3.81 1d4m11 ILE 271 H -0.01 0.05 0.16 -0.55 8.25 7.90 1d4m11 ILE 271 HA -0.03 0.07 0.36 -0.75 4.18 3.83 1d4m11 ILE 271 HB -0.01 -0.05 0.11 -0.04 1.89 1.89 1d4m11 ILE 271 HG12 -0.01 -0.05 0.12 -0.04 1.49 1.52 1d4m11 ILE 271 HG13 -0.01 -0.01 0.05 -0.04 1.21 1.20 1d4m11 ILE 271 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.76 1d4m11 ILE 271 HD13 -0.02 0.02 0.05 -0.04 0.88 0.88 1d4m11 THR 272 H -0.01 0.17 -0.11 -0.55 8.28 7.78 1d4m11 THR 272 HA -0.02 0.15 0.41 -0.75 4.39 4.18 1d4m11 THR 272 HB -0.02 0.12 -0.15 -0.04 4.32 4.23 1d4m11 THR 272 HG23 -0.01 0.03 -0.17 -0.04 1.22 1.02 1d4m11 ASP 273 H -0.01 0.12 0.11 -0.55 8.40 8.08 1d4m11 ASP 273 HA -0.01 0.11 0.70 -0.75 4.63 4.68 1d4m11 ASP 273 HB2 -0.01 0.01 0.04 -0.04 2.71 2.72 1d4m11 ASP 273 HB3 -0.00 0.01 0.11 -0.04 2.70 2.77 1d4m11 THR 274 H -0.00 0.08 0.15 -0.55 8.28 7.95 1d4m11 THR 274 HA -0.00 0.23 0.81 -0.75 4.39 4.68 1d4m11 THR 274 HB -0.00 0.07 0.11 -0.04 4.32 4.46 1d4m11 THR 274 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.10 1d4m11 ARG 275 H -0.00 0.26 0.15 -0.55 8.46 8.32 1d4m11 ARG 275 HA -0.00 0.14 0.61 -0.75 4.34 4.33 1d4m11 ARG 275 HB2 -0.00 -0.08 0.10 -0.04 1.90 1.88 1d4m11 ARG 275 HB3 -0.00 0.10 -0.05 -0.04 1.80 1.81 1d4m11 ARG 275 HG2 -0.00 -0.05 -0.06 -0.04 1.67 1.52 1d4m11 ARG 275 HG3 -0.00 -0.00 -0.23 -0.04 1.67 1.39 1d4m11 ARG 275 HD2 -0.00 0.10 0.02 -0.04 3.22 3.29 1d4m11 ARG 275 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.13 1d4m11 LYS 276 H -0.00 0.12 0.11 -0.55 8.42 8.10 1d4m11 LYS 276 HA -0.00 0.12 0.35 -0.75 4.32 4.04 1d4m11 LYS 276 HB2 -0.00 0.02 0.04 -0.04 1.87 1.88 1d4m11 LYS 276 HB3 -0.00 0.02 0.09 -0.04 1.79 1.86 1d4m11 LYS 276 HG2 -0.00 0.03 0.10 -0.04 1.46 1.54 1d4m11 LYS 276 HG3 -0.00 -0.14 0.12 -0.04 1.46 1.40 1d4m11 LYS 276 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 1d4m11 LYS 276 HD3 -0.00 0.03 0.00 -0.04 1.68 1.67 1d4m11 LYS 276 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1d4m11 LYS 276 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 1d4m11 ASP 277 H -0.00 0.10 0.08 -0.55 8.40 8.03 1d4m11 ASP 277 HA -0.00 0.30 0.75 -0.75 4.63 4.92 1d4m11 ASP 277 HB2 -0.00 -0.05 0.18 -0.04 2.71 2.80 1d4m11 ASP 277 HB3 -0.00 0.14 -0.05 -0.04 2.70 2.75 1d4m11 ILE 278 H -0.00 0.19 0.14 -0.55 8.25 8.03 1d4m11 ILE 278 HA -0.00 0.16 0.40 -0.75 4.18 3.99 1d4m11 ILE 278 HB -0.00 0.00 0.13 -0.04 1.89 1.99 1d4m11 ILE 278 HG12 -0.00 0.03 0.14 -0.04 1.49 1.61 1d4m11 ILE 278 HG13 -0.00 0.03 0.09 -0.04 1.21 1.28 1d4m11 ILE 278 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.80 1d4m11 ILE 278 HD13 -0.00 0.00 0.02 -0.04 0.88 0.86 1d4m11 ASN 279 H -0.00 -0.09 -0.55 -0.55 8.53 7.34 1d4m11 ASN 279 HA -0.00 0.28 0.86 -0.75 4.76 5.15 1d4m11 ASN 279 HB2 -0.00 -0.06 -0.05 -0.04 2.88 2.73 1d4m11 ASN 279 HB3 -0.00 0.02 0.05 -0.04 2.79 2.82 1d4m11 ASN 279 HD21 -0.00 0.03 -0.07 -0.04 7.03 6.95 1d4m11 ASN 279 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.62 1d4m11 THR 280 H -0.00 0.22 -0.11 -0.55 8.28 7.84 1d4m11 THR 280 HA -0.00 -0.05 0.51 -0.75 4.39 4.09 1d4m11 THR 280 HB -0.00 0.15 0.18 -0.04 4.32 4.60 1d4m11 THR 280 HG23 -0.00 0.00 -0.11 -0.04 1.22 1.07 1d4m11 VAL 281 H -0.00 -0.08 0.28 -0.55 8.24 7.88 1d4m11 VAL 281 HA -0.00 0.21 0.81 -0.75 4.13 4.39 1d4m11 VAL 281 HB -0.00 0.12 -0.06 -0.04 2.12 2.13 1d4m11 VAL 281 HG13 -0.00 -0.03 -0.06 -0.04 0.97 0.84 1d4m11 VAL 281 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.83 1d4m11 THR 282 H -0.00 -0.13 0.15 -0.55 8.28 7.74 1d4m11 THR 282 HA -0.00 0.15 0.58 -0.75 4.39 4.36 1d4m11 THR 282 HB -0.00 0.03 -0.10 -0.04 4.32 4.21 1d4m11 THR 282 HG23 -0.00 -0.07 0.11 -0.04 1.22 1.21 1d4m11 THR 283 H -0.00 0.05 0.15 -0.55 8.28 7.94 1d4m11 THR 283 HA -0.00 0.24 0.81 -0.75 4.39 4.69 1d4m11 THR 283 HB -0.00 0.01 0.06 -0.04 4.32 4.34 1d4m11 THR 283 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.08 1d4m11 VAL 284 H -0.00 0.06 0.03 -0.55 8.24 7.78 1d4m11 VAL 284 HA -0.00 0.26 0.58 -0.75 4.13 4.21 1d4m11 VAL 284 HB -0.00 -0.02 0.08 -0.04 2.12 2.14 1d4m11 VAL 284 HG13 -0.00 0.01 0.03 -0.04 0.97 0.98 1d4m11 VAL 284 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88