============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. TRP 2 1.040 47.317 154.716 1.489 -99.200 -91.000 TRP6 2 1.020 47.054 156.902 0.648 -99.200 -91.000 TYR 6 0.840 41.677 145.932 11.257 -99.200 -91.000 TYR 7 0.840 40.691 139.568 5.176 -99.200 -91.000 TRP 12 1.040 39.062 123.120 12.109 -99.200 -91.000 TRP6 12 1.020 39.291 124.766 10.438 -99.200 -91.000 PHE 20 1.000 21.127 116.468 14.114 -99.200 -91.000 TYR 28 0.840 3.644 106.495 3.717 -99.200 -91.000 HIS 33 0.900 16.615 98.859 7.312 -99.200 -91.000 TRP 36 1.040 16.464 102.703 14.809 -99.200 -91.000 TRP6 36 1.020 17.949 104.202 13.754 -99.200 -91.000 HIS 39 0.900 10.442 107.343 19.143 -99.200 -91.000 PHE 60 1.000 39.592 114.852 6.126 -99.200 -91.000 TRP 63 1.040 42.397 103.274 7.727 -99.200 -91.000 TRP6 63 1.020 41.129 101.571 6.700 -99.200 -91.000 HIS 72 0.900 29.383 97.940 15.065 -99.200 -91.000 TRP 79 1.040 20.611 94.744 11.866 -99.200 -91.000 TRP6 79 1.020 21.112 92.783 10.657 -99.200 -91.000 PHE 104 1.000 16.707 94.086 7.671 -99.200 -91.000 HIS 110 0.900 21.101 112.159 4.222 -99.200 -91.000 TYR 111 0.840 24.657 108.303 11.763 -99.200 -91.000 PHE 117 1.000 30.761 119.344 19.201 -99.200 -91.000 PHE 127 1.000 41.634 111.884 1.894 -99.200 -91.000 HIS 143 0.900 27.513 109.775 1.529 -99.200 -91.000 PHE 171 1.000 46.980 99.722 0.489 -99.200 -91.000 HIS 195 0.900 19.615 81.839 -10.090 -99.200 -91.000 TRP 203 1.040 33.477 89.710 -11.199 -99.200 -91.000 TRP6 203 1.020 33.123 90.993 -9.248 -99.200 -91.000 PHE 218 1.000 50.062 95.293 -2.146 -99.200 -91.000 PHE 226 1.000 41.500 89.802 -8.076 -99.200 -91.000 HIS 239 0.900 27.556 88.942 -1.265 -99.200 -91.000 TRP 240 1.040 25.521 86.472 6.268 -99.200 -91.000 TRP6 240 1.020 25.885 88.141 7.892 -99.200 -91.000 PHE 241 1.000 22.852 88.608 -0.465 -99.200 -91.000 PHE 247 1.000 20.096 87.035 8.671 -99.200 -91.000 PHE 248 1.000 18.816 85.405 -0.078 -99.200 -91.000 TYR 249 0.840 25.019 82.228 5.420 -99.200 -91.000 PHE 256 1.000 35.917 87.558 -5.176 -99.200 -91.000 TRP 260 1.040 43.095 89.534 -12.997 -99.200 -91.000 TRP6 260 1.020 41.696 89.957 -14.847 -99.200 -91.000 PHE 261 1.000 48.177 93.640 -14.163 -99.200 -91.000 TRP 283 1.040 25.410 92.175 12.235 -99.200 -91.000 TRP6 283 1.020 25.684 94.405 12.952 -99.200 -91.000 TYR 291 0.840 17.410 85.525 12.700 -99.200 -91.000 PHE 324 1.000 45.937 91.395 -3.864 -99.200 -91.000 TRP 335 1.040 29.190 100.527 10.216 -99.200 -91.000 TRP6 335 1.020 27.557 99.617 8.768 -99.200 -91.000 TYR 340 0.840 36.055 107.891 1.065 -99.200 -91.000 TYR 342 0.840 30.904 112.466 4.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jwoA1 LEU 34 HA -0.08 -0.01 0.13 -0.75 4.35 3.64 3jwoA1 LEU 34 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 3jwoA1 LEU 34 HB3 -0.06 0.01 0.13 -0.04 1.64 1.67 3jwoA1 LEU 34 HG -0.04 0.01 0.02 -0.04 1.64 1.59 3jwoA1 LEU 34 HD13 -0.09 -0.00 0.02 -0.04 0.93 0.82 3jwoA1 LEU 34 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 3jwoA1 TRP 35 H 0.20 0.16 0.06 -0.55 7.97 7.84 3jwoA1 TRP 35 HA -0.01 -0.03 0.31 -0.75 4.62 4.14 3jwoA1 TRP 35 HB2 -0.01 0.63 0.30 -0.04 3.23 4.11 3jwoA1 TRP 35 HB3 -0.01 -0.05 0.27 -0.04 3.23 3.41 3jwoA1 TRP 35 HD1 -0.01 -0.02 0.01 -0.04 7.22 7.15 3jwoA1 TRP 35 HE1 -0.00 -0.01 -0.01 -0.04 10.20 10.13 3jwoA1 TRP 35 HE3 -0.00 0.04 0.02 -0.04 7.59 7.61 3jwoA1 TRP 35 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.38 3jwoA1 TRP 35 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.08 3jwoA1 TRP 35 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.13 3jwoA1 VAL 36 H 0.12 0.19 -0.34 -0.55 8.24 7.66 3jwoA1 VAL 36 HA 0.06 0.19 0.82 -0.75 4.13 4.45 3jwoA1 VAL 36 HB 0.05 -0.01 0.02 -0.04 2.12 2.13 3jwoA1 VAL 36 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 3jwoA1 VAL 36 HG23 0.10 0.03 -0.21 -0.04 0.95 0.82 3jwoA1 THR 37 H 0.00 0.14 -0.16 -0.55 8.28 7.71 3jwoA1 THR 37 HA -0.09 -0.00 0.36 -0.75 4.39 3.90 3jwoA1 THR 37 HB -0.33 0.04 -0.05 -0.04 4.32 3.94 3jwoA1 THR 37 HG23 -0.04 -0.00 0.00 -0.04 1.22 1.14 3jwoA1 VAL 38 H -0.19 0.12 0.22 -0.55 8.24 7.84 3jwoA1 VAL 38 HA -0.17 0.18 0.91 -0.75 4.13 4.29 3jwoA1 VAL 38 HB -0.19 -0.02 0.15 -0.04 2.12 2.02 3jwoA1 VAL 38 HG13 -0.93 -0.01 -0.31 -0.04 0.97 -0.32 3jwoA1 VAL 38 HG23 -0.11 0.04 -0.03 -0.04 0.95 0.81 3jwoA1 TYR 39 H -0.01 0.20 0.12 -0.55 8.29 8.06 3jwoA1 TYR 39 HA -0.10 0.12 0.88 -0.75 4.56 4.71 3jwoA1 TYR 39 HB2 -0.07 -0.01 0.12 -0.04 3.06 3.06 3jwoA1 TYR 39 HB3 -0.04 0.02 -0.01 -0.04 2.98 2.91 3jwoA1 TYR 39 HD2 -0.03 0.03 -0.00 -0.04 7.15 7.10 3jwoA1 TYR 39 HE2 -0.02 0.03 -0.05 -0.04 6.85 6.77 3jwoA1 TYR 40 H 0.14 0.15 0.17 -0.55 8.29 8.19 3jwoA1 TYR 40 HA 0.06 0.16 0.79 -0.75 4.56 4.82 3jwoA1 TYR 40 HB2 0.03 -0.02 0.05 -0.04 3.06 3.09 3jwoA1 TYR 40 HB3 0.03 0.05 -0.09 -0.04 2.98 2.94 3jwoA1 TYR 40 HD2 0.01 -0.00 -0.01 -0.04 7.15 7.11 3jwoA1 TYR 40 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.78 3jwoA1 GLY 41 H 0.15 0.19 0.06 -0.55 8.43 8.29 3jwoA1 GLY 41 HA2 0.08 0.13 0.70 -0.51 4.01 4.41 3jwoA1 GLY 41 HA3 0.08 0.01 0.28 -0.51 4.01 3.86 3jwoA1 VAL 42 H 0.08 0.40 -0.07 -0.55 8.24 8.09 3jwoA1 VAL 42 HA 0.07 0.09 0.47 -0.75 4.13 4.01 3jwoA1 VAL 42 HB 0.02 0.15 0.14 -0.04 2.12 2.39 3jwoA1 VAL 42 HG13 0.01 0.05 -0.01 -0.04 0.97 0.98 3jwoA1 VAL 42 HG23 0.04 -0.02 -0.08 -0.04 0.95 0.86 3jwoA1 PRO 43 HA 0.11 0.07 0.49 -0.51 4.44 4.60 3jwoA1 PRO 43 HB2 0.41 0.01 -0.09 -0.04 2.28 2.56 3jwoA1 PRO 43 HB3 0.17 0.02 0.06 -0.04 2.02 2.23 3jwoA1 PRO 43 HG2 0.37 0.01 0.04 -0.04 2.03 2.41 3jwoA1 PRO 43 HG3 0.18 0.03 0.04 -0.04 2.03 2.24 3jwoA1 PRO 43 HD2 0.10 0.06 0.21 -0.04 3.68 4.02 3jwoA1 PRO 43 HD3 0.10 0.19 0.22 -0.04 3.65 4.12 3jwoA1 VAL 44 H 0.12 0.30 0.16 -0.55 8.24 8.27 3jwoA1 VAL 44 HA -0.28 0.10 0.80 -0.75 4.13 3.99 3jwoA1 VAL 44 HB -0.02 0.34 0.06 -0.04 2.12 2.46 3jwoA1 VAL 44 HG13 -0.12 -0.04 -0.18 -0.04 0.97 0.59 3jwoA1 VAL 44 HG23 -0.11 -0.02 -0.15 -0.04 0.95 0.63 3jwoA1 TRP 45 H -0.67 0.20 0.15 -0.55 7.97 7.10 3jwoA1 TRP 45 HA -0.01 0.29 0.98 -0.75 4.62 5.13 3jwoA1 TRP 45 HB2 0.01 -0.00 -0.06 -0.04 3.23 3.13 3jwoA1 TRP 45 HB3 -0.00 -0.02 -0.23 -0.04 3.23 2.93 3jwoA1 TRP 45 HD1 -0.01 -0.06 -0.36 -0.04 7.22 6.74 3jwoA1 TRP 45 HE1 -0.05 -0.03 -0.11 -0.04 10.20 9.98 3jwoA1 TRP 45 HE3 -0.00 -0.04 -0.36 -0.04 7.59 7.14 3jwoA1 TRP 45 HZ2 -0.03 -0.00 -0.09 -0.04 7.44 7.27 3jwoA1 TRP 45 HZ3 -0.01 0.04 -0.15 -0.04 7.13 6.97 3jwoA1 TRP 45 HH2 -0.01 0.01 -0.09 -0.04 7.19 7.06 3jwoA1 LYS 46 H 0.28 0.54 0.28 -0.55 8.42 8.97 3jwoA1 LYS 46 HA 0.09 0.05 0.63 -0.75 4.32 4.34 3jwoA1 LYS 46 HB2 0.04 0.01 0.09 -0.04 1.87 1.97 3jwoA1 LYS 46 HB3 0.00 0.08 -0.12 -0.04 1.79 1.71 3jwoA1 LYS 46 HG2 0.06 0.04 -0.11 -0.04 1.46 1.41 3jwoA1 LYS 46 HG3 0.10 -0.04 -0.07 -0.04 1.46 1.41 3jwoA1 LYS 46 HD2 0.05 0.04 -0.04 -0.04 1.69 1.69 3jwoA1 LYS 46 HD3 0.02 -0.01 -0.07 -0.04 1.68 1.58 3jwoA1 LYS 46 HE2 0.03 0.01 -0.10 -0.04 2.99 2.89 3jwoA1 LYS 46 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.95 3jwoA1 GLU 47 H 0.12 0.11 0.16 -0.55 8.60 8.44 3jwoA1 GLU 47 HA 0.12 0.08 0.57 -0.75 4.29 4.31 3jwoA1 GLU 47 HB2 0.07 -0.03 0.18 -0.04 2.09 2.26 3jwoA1 GLU 47 HB3 0.07 0.04 0.03 -0.04 1.99 2.08 3jwoA1 GLU 47 HG2 0.05 0.05 0.10 -0.04 2.34 2.50 3jwoA1 GLU 47 HG3 0.07 -0.03 0.11 -0.04 2.34 2.44 3jwoA1 ALA 48 H 0.11 0.43 0.38 -0.55 8.40 8.78 3jwoA1 ALA 48 HA 0.10 0.10 0.55 -0.75 4.34 4.34 3jwoA1 ALA 48 HB3 0.28 0.02 -0.06 -0.04 1.41 1.61 3jwoA1 THR 49 H 0.06 0.27 0.15 -0.55 8.28 8.21 3jwoA1 THR 49 HA -0.06 0.14 0.87 -0.75 4.39 4.58 3jwoA1 THR 49 HB 0.01 -0.02 0.04 -0.04 4.32 4.32 3jwoA1 THR 49 HG23 -0.02 0.00 -0.20 -0.04 1.22 0.95 3jwoA1 THR 50 H -0.19 0.31 0.15 -0.55 8.28 8.00 3jwoA1 THR 50 HA -0.15 0.12 0.60 -0.75 4.39 4.20 3jwoA1 THR 50 HB -1.00 0.05 -0.23 -0.04 4.32 3.10 3jwoA1 THR 50 HG23 -0.78 -0.01 -0.30 -0.04 1.22 0.10 3jwoA1 THR 51 H -0.07 0.15 0.11 -0.55 8.28 7.92 3jwoA1 THR 51 HA -0.03 0.04 0.68 -0.75 4.39 4.33 3jwoA1 THR 51 HB 0.04 0.13 0.02 -0.04 4.32 4.46 3jwoA1 THR 51 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 3jwoA1 LEU 52 H -0.02 0.08 0.23 -0.55 8.37 8.11 3jwoA1 LEU 52 HA 0.01 0.12 0.72 -0.75 4.35 4.44 3jwoA1 LEU 52 HB2 0.04 -0.09 0.05 -0.04 1.64 1.60 3jwoA1 LEU 52 HB3 -0.08 0.31 0.13 -0.04 1.64 1.97 3jwoA1 LEU 52 HG -0.09 -0.01 -0.11 -0.04 1.64 1.39 3jwoA1 LEU 52 HD13 -0.10 -0.01 0.10 -0.04 0.93 0.88 3jwoA1 LEU 52 HD23 -0.08 -0.03 -0.20 -0.04 0.89 0.54 3jwoA1 PHE 53 H -0.17 0.30 0.20 -0.55 8.34 8.12 3jwoA1 PHE 53 HA 0.03 0.22 0.88 -0.75 4.62 5.00 3jwoA1 PHE 53 HB2 -0.04 -0.00 0.17 -0.04 3.15 3.24 3jwoA1 PHE 53 HB3 -0.01 -0.00 0.03 -0.04 3.06 3.04 3jwoA1 PHE 53 HD2 -0.01 0.04 -0.11 -0.04 7.28 7.16 3jwoA1 PHE 53 HE2 0.00 0.02 -0.26 -0.04 7.38 7.10 3jwoA1 PHE 53 HZ 0.00 0.02 -0.13 -0.04 7.32 7.18 3jwoA1 CYS 54 H 0.19 0.27 0.25 -0.55 8.50 8.67 3jwoA1 CYS 54 HA -0.24 0.29 1.17 -0.75 4.58 5.04 3jwoA1 CYS 54 HB2 -0.42 -0.02 0.06 -0.04 2.97 2.55 3jwoA1 CYS 54 HB3 -0.51 -0.05 -0.21 -0.04 2.97 2.17 3jwoA1 ALA 55 H -0.07 0.50 0.40 -0.55 8.40 8.69 3jwoA1 ALA 55 HA 0.02 0.05 1.11 -0.75 4.34 4.76 3jwoA1 ALA 55 HB3 0.02 0.02 -0.08 -0.04 1.41 1.33 3jwoA1 SER 56 H 0.01 0.68 0.26 -0.55 8.46 8.87 3jwoA1 SER 56 HA 0.11 0.15 0.78 -0.75 4.49 4.77 3jwoA1 SER 56 HB2 0.02 -0.02 -0.00 -0.04 3.95 3.91 3jwoA1 SER 56 HB3 0.02 0.08 -0.21 -0.04 3.93 3.77 3jwoA1 ASP 57 H 0.03 0.23 0.05 -0.55 8.40 8.16 3jwoA1 ASP 57 HA 0.00 0.17 0.77 -0.75 4.63 4.82 3jwoA1 ASP 57 HB2 0.01 0.00 0.13 -0.04 2.71 2.81 3jwoA1 ASP 57 HB3 0.00 0.00 0.21 -0.04 2.70 2.87 3jwoA1 ALA 58 H -0.01 0.15 -0.74 -0.55 8.40 7.25 3jwoA1 ALA 58 HA -0.05 -0.01 0.36 -0.75 4.34 3.88 3jwoA1 ALA 58 HB3 -0.01 0.06 -0.08 -0.04 1.41 1.33 3jwoA1 LYS 59 H -0.14 0.11 0.18 -0.55 8.42 8.01 3jwoA1 LYS 59 HA -0.19 0.23 0.93 -0.75 4.32 4.54 3jwoA1 LYS 59 HB2 -0.66 -0.11 0.14 -0.04 1.87 1.20 3jwoA1 LYS 59 HB3 -1.29 -0.02 0.08 -0.04 1.79 0.52 3jwoA1 LYS 59 HG2 -0.15 0.11 -0.10 -0.04 1.46 1.28 3jwoA1 LYS 59 HG3 -0.17 0.02 -0.08 -0.04 1.46 1.20 3jwoA1 LYS 59 HD2 -0.23 -0.08 0.02 -0.04 1.69 1.36 3jwoA1 LYS 59 HD3 -0.13 -0.00 -0.01 -0.04 1.68 1.49 3jwoA1 LYS 59 HE2 -0.05 0.01 0.00 -0.04 2.99 2.92 3jwoA1 LYS 59 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 3jwoA1 ALA 60 H -0.09 0.22 0.11 -0.55 8.40 8.09 3jwoA1 ALA 60 HA -0.05 0.20 0.44 -0.75 4.34 4.18 3jwoA1 ALA 60 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 3jwoA1 TYR 61 H -0.47 -0.08 -0.49 -0.55 8.29 6.69 3jwoA1 TYR 61 HA 0.00 0.27 0.86 -0.75 4.56 4.94 3jwoA1 TYR 61 HB2 0.00 0.01 0.08 -0.04 3.06 3.11 3jwoA1 TYR 61 HB3 0.00 0.03 -0.04 -0.04 2.98 2.92 3jwoA1 TYR 61 HD2 0.00 0.00 -0.16 -0.04 7.15 6.95 3jwoA1 TYR 61 HE2 0.00 0.02 -0.03 -0.04 6.85 6.80 3jwoA1 ASP 62 H -0.32 0.19 -0.18 -0.55 8.40 7.55 3jwoA1 ASP 62 HA 0.01 0.10 0.76 -0.75 4.63 4.75 3jwoA1 ASP 62 HB2 -0.28 -0.02 0.10 -0.04 2.71 2.47 3jwoA1 ASP 62 HB3 -0.13 0.05 0.14 -0.04 2.70 2.72 3jwoA1 THR 63 H 0.02 0.13 0.13 -0.55 8.28 8.01 3jwoA1 THR 63 HA 0.01 0.26 0.55 -0.75 4.39 4.45 3jwoA1 THR 63 HB 0.02 0.04 0.15 -0.04 4.32 4.49 3jwoA1 THR 63 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 3jwoA1 GLU 64 H -0.00 -0.02 -0.32 -0.55 8.60 7.70 3jwoA1 GLU 64 HA 0.01 0.22 0.69 -0.75 4.29 4.45 3jwoA1 GLU 64 HB2 0.00 0.04 -0.09 -0.04 2.09 1.99 3jwoA1 GLU 64 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 3jwoA1 GLU 64 HG2 -0.02 0.09 -0.03 -0.04 2.34 2.34 3jwoA1 GLU 64 HG3 -0.01 -0.09 -0.08 -0.04 2.34 2.12 3jwoA1 VAL 65 H -0.02 0.41 0.18 -0.55 8.24 8.26 3jwoA1 VAL 65 HA 0.01 0.15 0.11 -0.75 4.13 3.65 3jwoA1 VAL 65 HB -0.12 0.05 -0.05 -0.04 2.12 1.96 3jwoA1 VAL 65 HG13 0.02 0.04 0.02 -0.04 0.97 1.01 3jwoA1 VAL 65 HG23 -0.23 0.03 0.08 -0.04 0.95 0.78 3jwoA1 HIS 66 H -0.14 0.05 -0.12 -0.55 8.41 7.66 3jwoA1 HIS 66 HA -0.01 0.13 0.40 -0.75 4.63 4.39 3jwoA1 HIS 66 HB2 -0.14 0.04 0.04 -0.04 3.26 3.16 3jwoA1 HIS 66 HB3 -0.08 0.03 -0.00 -0.04 3.20 3.10 3jwoA1 HIS 66 HD2 -0.21 0.09 0.01 -0.04 6.97 6.82 3jwoA1 HIS 66 HE1 -1.76 0.00 -0.26 -0.04 7.75 5.69 3jwoA1 ASN 67 H 0.06 0.07 -0.22 -0.55 8.53 7.88 3jwoA1 ASN 67 HA 0.04 -0.01 0.41 -0.75 4.76 4.45 3jwoA1 ASN 67 HB2 -0.02 0.08 0.05 -0.04 2.88 2.94 3jwoA1 ASN 67 HB3 -0.06 0.17 0.07 -0.04 2.79 2.93 3jwoA1 ASN 67 HD21 -0.04 0.07 -0.03 -0.04 7.03 6.99 3jwoA1 ASN 67 HD22 -0.01 -0.08 -0.01 -0.04 7.74 7.60 3jwoA1 VAL 68 H 0.05 0.47 -0.25 -0.55 8.24 7.96 3jwoA1 VAL 68 HA 0.03 0.05 0.36 -0.75 4.13 3.82 3jwoA1 VAL 68 HB 0.07 0.05 -0.00 -0.04 2.12 2.19 3jwoA1 VAL 68 HG13 0.06 -0.00 -0.18 -0.04 0.97 0.81 3jwoA1 VAL 68 HG23 0.02 0.05 -0.14 -0.04 0.95 0.84 3jwoA1 TRP 69 H 0.26 0.56 -0.15 -0.55 7.97 8.09 3jwoA1 TRP 69 HA 0.04 0.06 0.36 -0.75 4.62 4.32 3jwoA1 TRP 69 HB2 -0.00 0.02 0.05 -0.04 3.23 3.26 3jwoA1 TRP 69 HB3 -0.01 -0.01 0.12 -0.04 3.23 3.29 3jwoA1 TRP 69 HD1 0.05 0.03 -0.04 -0.04 7.22 7.21 3jwoA1 TRP 69 HE1 0.05 0.01 -0.15 -0.04 10.20 10.07 3jwoA1 TRP 69 HE3 0.00 0.01 -0.22 -0.04 7.59 7.34 3jwoA1 TRP 69 HZ2 0.05 -0.03 -0.06 -0.04 7.44 7.36 3jwoA1 TRP 69 HZ3 -0.06 -0.04 -0.14 -0.04 7.13 6.85 3jwoA1 TRP 69 HH2 -0.00 -0.03 -0.09 -0.04 7.19 7.03 3jwoA1 ALA 70 H 0.34 0.64 -0.10 -0.55 8.40 8.74 3jwoA1 ALA 70 HA -0.16 0.05 0.15 -0.75 4.34 3.62 3jwoA1 ALA 70 HB3 0.14 -0.03 -0.03 -0.04 1.41 1.45 3jwoA1 THR 71 H -0.00 0.53 -0.35 -0.55 8.28 7.91 3jwoA1 THR 71 HA -0.05 -0.02 0.26 -0.75 4.39 3.83 3jwoA1 THR 71 HB -0.01 -0.05 -0.08 -0.04 4.32 4.14 3jwoA1 THR 71 HG23 -0.04 -0.00 -0.28 -0.04 1.22 0.86 3jwoA1 HIS 72 H -0.01 0.38 -0.14 -0.55 8.41 8.10 3jwoA1 HIS 72 HA -0.13 0.08 0.63 -0.75 4.63 4.46 3jwoA1 HIS 72 HB2 -0.08 -0.07 0.08 -0.04 3.26 3.16 3jwoA1 HIS 72 HB3 -0.12 0.09 0.12 -0.04 3.20 3.24 3jwoA1 HIS 72 HD2 -0.08 0.01 0.02 -0.04 6.97 6.88 3jwoA1 HIS 72 HE1 -0.05 -0.05 0.04 -0.04 7.75 7.66 3jwoA1 ALA 73 H -0.32 0.35 -0.75 -0.55 8.40 7.13 3jwoA1 ALA 73 HA -0.47 0.04 0.73 -0.75 4.34 3.90 3jwoA1 ALA 73 HB3 -1.16 0.01 -0.10 -0.04 1.41 0.12 3jwoA1 CYS 74 H -0.22 0.31 0.16 -0.55 8.50 8.21 3jwoA1 CYS 74 HA -0.10 0.08 0.66 -0.75 4.58 4.47 3jwoA1 CYS 74 HB2 -0.12 0.22 -0.08 -0.04 2.97 2.95 3jwoA1 CYS 74 HB3 -0.05 -0.18 0.05 -0.04 2.97 2.75 3jwoA1 VAL 75 H 0.01 0.32 0.53 -0.55 8.24 8.54 3jwoA1 VAL 75 HA -0.04 0.18 0.98 -0.75 4.13 4.49 3jwoA1 VAL 75 HB 0.10 -0.01 0.13 -0.04 2.12 2.30 3jwoA1 VAL 75 HG13 -0.01 0.07 0.02 -0.04 0.97 1.00 3jwoA1 VAL 75 HG23 -0.10 -0.02 -0.09 -0.04 0.95 0.70 3jwoA1 PRO 76 HA -0.01 0.13 0.61 -0.51 4.44 4.66 3jwoA1 PRO 76 HB2 -0.01 0.08 -0.01 -0.04 2.28 2.29 3jwoA1 PRO 76 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.06 3jwoA1 PRO 76 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 3jwoA1 PRO 76 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 3jwoA1 PRO 76 HD2 -0.03 0.08 0.26 -0.04 3.68 3.95 3jwoA1 PRO 76 HD3 -0.03 0.21 0.21 -0.04 3.65 4.00 3jwoA1 THR 77 H -0.02 0.02 0.06 -0.55 8.28 7.80 3jwoA1 THR 77 HA -0.07 0.20 0.24 -0.75 4.39 4.01 3jwoA1 THR 77 HB -0.04 -0.02 0.02 -0.04 4.32 4.24 3jwoA1 THR 77 HG23 -0.17 -0.03 -0.05 -0.04 1.22 0.94 3jwoA1 ASP 78 H -0.10 0.06 0.04 -0.55 8.40 7.86 3jwoA1 ASP 78 HA -0.06 0.12 0.01 -0.75 4.63 3.94 3jwoA1 ASP 78 HB2 -0.06 -0.04 0.00 -0.04 2.71 2.57 3jwoA1 ASP 78 HB3 -0.05 -0.00 -0.23 -0.04 2.70 2.37 3jwoA1 PRO 79 HA -0.03 -0.07 0.30 -0.51 4.44 4.12 3jwoA1 PRO 79 HB2 -0.01 0.05 -0.08 -0.04 2.28 2.20 3jwoA1 PRO 79 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.99 3jwoA1 PRO 79 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 3jwoA1 PRO 79 HG3 -0.01 0.04 -0.10 -0.04 2.03 1.92 3jwoA1 PRO 79 HD2 -0.01 0.01 0.32 -0.04 3.68 3.96 3jwoA1 PRO 79 HD3 -0.01 0.28 0.13 -0.04 3.65 4.01 3jwoA1 ASN 80 H -0.01 0.27 -0.21 -0.55 8.53 8.02 3jwoA1 ASN 80 HA -0.01 0.22 0.84 -0.75 4.76 5.06 3jwoA1 ASN 80 HB2 -0.01 -0.02 0.11 -0.04 2.88 2.93 3jwoA1 ASN 80 HB3 -0.00 0.03 0.06 -0.04 2.79 2.83 3jwoA1 ASN 80 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.93 3jwoA1 ASN 80 HD22 -0.00 -0.01 -0.04 -0.04 7.74 7.65 3jwoA1 PRO 81 HA -0.01 0.05 0.39 -0.51 4.44 4.35 3jwoA1 PRO 81 HB2 0.01 0.02 -0.06 -0.04 2.28 2.20 3jwoA1 PRO 81 HB3 -0.01 0.04 0.00 -0.04 2.02 2.01 3jwoA1 PRO 81 HG2 -0.01 0.04 -0.02 -0.04 2.03 2.00 3jwoA1 PRO 81 HG3 -0.05 -0.04 -0.09 -0.04 2.03 1.81 3jwoA1 PRO 81 HD2 -0.00 0.12 0.09 -0.04 3.68 3.84 3jwoA1 PRO 81 HD3 -0.02 0.24 -0.49 -0.04 3.65 3.35 3jwoA1 GLN 82 H -0.00 0.21 0.23 -0.55 8.47 8.35 3jwoA1 GLN 82 HA -0.01 0.13 0.75 -0.75 4.36 4.48 3jwoA1 GLN 82 HB2 -0.00 -0.02 0.03 -0.04 2.15 2.12 3jwoA1 GLN 82 HB3 -0.01 0.03 0.00 -0.04 2.02 2.01 3jwoA1 GLN 82 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.36 3jwoA1 GLN 82 HG3 -0.00 0.13 -0.54 -0.04 2.39 1.94 3jwoA1 GLN 82 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 3jwoA1 GLN 82 HE22 -0.00 0.01 -0.07 -0.04 7.69 7.58 3jwoA1 GLU 83 H -0.01 0.17 0.17 -0.55 8.60 8.38 3jwoA1 GLU 83 HA -0.02 0.33 1.05 -0.75 4.29 4.90 3jwoA1 GLU 83 HB2 -0.04 0.00 -0.09 -0.04 2.09 1.92 3jwoA1 GLU 83 HB3 -0.02 0.00 -0.12 -0.04 1.99 1.81 3jwoA1 GLU 83 HG2 -0.02 -0.06 0.07 -0.04 2.34 2.29 3jwoA1 GLU 83 HG3 -0.04 -0.06 -0.15 -0.04 2.34 2.05 3jwoA1 VAL 84 H -0.03 0.42 0.22 -0.55 8.24 8.30 3jwoA1 VAL 84 HA -0.02 0.19 0.94 -0.75 4.13 4.49 3jwoA1 VAL 84 HB -0.04 -0.11 0.21 -0.04 2.12 2.14 3jwoA1 VAL 84 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 3jwoA1 VAL 84 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.85 3jwoA1 VAL 85 H -0.03 0.23 0.02 -0.55 8.24 7.91 3jwoA1 VAL 85 HA -0.04 0.11 0.53 -0.75 4.13 3.97 3jwoA1 VAL 85 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 3jwoA1 VAL 85 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.70 3jwoA1 VAL 85 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 3jwoA1 LEU 86 H -0.04 0.35 0.09 -0.55 8.37 8.23 3jwoA1 LEU 86 HA -0.00 0.15 0.85 -0.75 4.35 4.60 3jwoA1 LEU 86 HB2 -0.03 -0.07 0.03 -0.04 1.64 1.52 3jwoA1 LEU 86 HB3 0.04 0.05 -0.05 -0.04 1.64 1.63 3jwoA1 LEU 86 HG -0.08 0.13 -0.14 -0.04 1.64 1.50 3jwoA1 LEU 86 HD13 -0.26 -0.02 -0.14 -0.04 0.93 0.47 3jwoA1 LEU 86 HD23 -0.00 0.02 -0.10 -0.04 0.89 0.77 3jwoA1 VAL 87 H 0.00 0.17 0.02 -0.55 8.24 7.88 3jwoA1 VAL 87 HA -0.01 -0.00 0.20 -0.75 4.13 3.57 3jwoA1 VAL 87 HB -0.01 -0.01 0.02 -0.04 2.12 2.08 3jwoA1 VAL 87 HG13 -0.01 0.02 0.00 -0.04 0.97 0.94 3jwoA1 VAL 87 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 3jwoA1 ASN 88 H -0.00 0.10 0.15 -0.55 8.53 8.23 3jwoA1 ASN 88 HA 0.00 0.02 0.32 -0.75 4.76 4.35 3jwoA1 ASN 88 HB2 -0.01 0.03 -0.22 -0.04 2.88 2.64 3jwoA1 ASN 88 HB3 -0.00 0.01 0.21 -0.04 2.79 2.96 3jwoA1 ASN 88 HD21 -0.01 0.00 0.00 -0.04 7.03 6.98 3jwoA1 ASN 88 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.63 3jwoA1 VAL 89 H 0.02 0.19 -0.18 -0.55 8.24 7.73 3jwoA1 VAL 89 HA 0.07 0.17 0.91 -0.75 4.13 4.52 3jwoA1 VAL 89 HB 0.06 0.05 -0.02 -0.04 2.12 2.17 3jwoA1 VAL 89 HG13 0.23 -0.03 -0.23 -0.04 0.97 0.90 3jwoA1 VAL 89 HG23 0.12 0.07 -0.28 -0.04 0.95 0.82 3jwoA1 THR 90 H 0.07 0.23 0.14 -0.55 8.28 8.17 3jwoA1 THR 90 HA 0.05 0.34 1.09 -0.75 4.39 5.12 3jwoA1 THR 90 HB 0.04 0.00 0.06 -0.04 4.32 4.38 3jwoA1 THR 90 HG23 0.05 -0.02 -0.25 -0.04 1.22 0.96 3jwoA1 GLU 91 H 0.08 0.51 0.32 -0.55 8.60 8.95 3jwoA1 GLU 91 HA 0.05 0.17 0.87 -0.75 4.29 4.62 3jwoA1 GLU 91 HB2 0.08 0.02 -0.23 -0.04 2.09 1.92 3jwoA1 GLU 91 HB3 -0.03 -0.05 -0.03 -0.04 1.99 1.85 3jwoA1 GLU 91 HG2 -0.30 -0.03 -0.13 -0.04 2.34 1.85 3jwoA1 GLU 91 HG3 -0.40 0.14 -0.14 -0.04 2.34 1.91 3jwoA1 ASN 92 H -0.05 0.18 0.14 -0.55 8.53 8.26 3jwoA1 ASN 92 HA 0.15 0.24 0.77 -0.75 4.76 5.16 3jwoA1 ASN 92 HB2 0.02 -0.01 0.09 -0.04 2.88 2.94 3jwoA1 ASN 92 HB3 0.08 0.07 -0.06 -0.04 2.79 2.84 3jwoA1 ASN 92 HD21 0.05 0.02 -0.07 -0.04 7.03 6.98 3jwoA1 ASN 92 HD22 0.04 0.02 -0.02 -0.04 7.74 7.73 3jwoA1 PHE 93 H 0.43 0.48 0.29 -0.55 8.34 8.98 3jwoA1 PHE 93 HA 0.11 0.20 0.89 -0.75 4.62 5.07 3jwoA1 PHE 93 HB2 0.46 -0.06 -0.08 -0.04 3.15 3.42 3jwoA1 PHE 93 HB3 0.18 0.07 0.07 -0.04 3.06 3.34 3jwoA1 PHE 93 HD2 0.06 0.12 -0.16 -0.04 7.28 7.26 3jwoA1 PHE 93 HE2 -0.11 0.01 -0.30 -0.04 7.38 6.93 3jwoA1 PHE 93 HZ -0.14 -0.09 -0.33 -0.04 7.32 6.72 3jwoA1 ASN 94 H 0.25 0.21 0.02 -0.55 8.53 8.47 3jwoA1 ASN 94 HA 0.15 0.09 0.63 -0.75 4.76 4.88 3jwoA1 ASN 94 HB2 0.14 0.14 -0.15 -0.04 2.88 2.96 3jwoA1 ASN 94 HB3 0.12 0.03 0.08 -0.04 2.79 2.98 3jwoA1 ASN 94 HD21 0.15 0.02 -0.06 -0.04 7.03 7.09 3jwoA1 ASN 94 HD22 0.11 0.05 -0.01 -0.04 7.74 7.85 3jwoA1 MET 95 H -0.11 0.60 0.20 -0.55 8.47 8.61 3jwoA1 MET 95 HA -0.08 0.11 0.45 -0.75 4.52 4.25 3jwoA1 MET 95 HB2 -0.47 0.01 0.10 -0.04 2.15 1.75 3jwoA1 MET 95 HB3 -0.22 0.17 0.27 -0.04 2.03 2.21 3jwoA1 MET 95 HG2 -0.78 -0.05 -0.01 -0.04 2.63 1.75 3jwoA1 MET 95 HG3 -2.48 -0.07 -0.15 -0.04 2.56 -0.18 3jwoA1 MET 95 HE3 -0.74 0.01 -0.09 -0.04 2.10 1.24 3jwoA1 TRP 96 H -0.11 0.10 -0.38 -0.55 7.97 7.03 3jwoA1 TRP 96 HA 0.02 0.10 0.42 -0.75 4.62 4.41 3jwoA1 TRP 96 HB2 0.01 0.05 -0.01 -0.04 3.23 3.24 3jwoA1 TRP 96 HB3 -0.00 -0.01 0.13 -0.04 3.23 3.31 3jwoA1 TRP 96 HD1 -0.00 0.03 -0.04 -0.04 7.22 7.17 3jwoA1 TRP 96 HE1 -0.06 0.10 -0.25 -0.04 10.20 9.95 3jwoA1 TRP 96 HE3 -0.03 0.01 -0.03 -0.04 7.59 7.50 3jwoA1 TRP 96 HZ2 -0.13 -0.02 -0.46 -0.04 7.44 6.79 3jwoA1 TRP 96 HZ3 -0.06 -0.03 -0.04 -0.04 7.13 6.96 3jwoA1 TRP 96 HH2 -0.10 0.13 -0.16 -0.04 7.19 7.01 3jwoA1 LYS 97 H 0.11 0.52 -0.57 -0.55 8.42 7.92 3jwoA1 LYS 97 HA 0.11 0.10 0.57 -0.75 4.32 4.34 3jwoA1 LYS 97 HB2 0.14 -0.04 -0.19 -0.04 1.87 1.74 3jwoA1 LYS 97 HB3 0.10 0.03 0.17 -0.04 1.79 2.04 3jwoA1 LYS 97 HG2 0.07 -0.04 0.09 -0.04 1.46 1.54 3jwoA1 LYS 97 HG3 0.08 0.03 0.10 -0.04 1.46 1.62 3jwoA1 LYS 97 HD2 0.07 -0.01 0.02 -0.04 1.69 1.73 3jwoA1 LYS 97 HD3 0.06 -0.01 0.02 -0.04 1.68 1.70 3jwoA1 LYS 97 HE2 0.08 0.03 -0.00 -0.04 2.99 3.06 3jwoA1 LYS 97 HE3 0.11 -0.02 -0.08 -0.04 2.99 2.95 3jwoA1 ASN 98 H 0.06 0.29 -0.04 -0.55 8.53 8.29 3jwoA1 ASN 98 HA 0.06 0.19 0.98 -0.75 4.76 5.23 3jwoA1 ASN 98 HB2 0.05 0.15 0.13 -0.04 2.88 3.16 3jwoA1 ASN 98 HB3 0.03 0.01 0.30 -0.04 2.79 3.09 3jwoA1 ASN 98 HD21 0.08 -0.08 -0.08 -0.04 7.03 6.91 3jwoA1 ASN 98 HD22 0.06 0.33 0.12 -0.04 7.74 8.22 3jwoA1 ASP 99 H 0.03 0.33 0.15 -0.55 8.40 8.37 3jwoA1 ASP 99 HA 0.03 0.02 0.36 -0.75 4.63 4.29 3jwoA1 ASP 99 HB2 0.03 0.08 0.11 -0.04 2.71 2.88 3jwoA1 ASP 99 HB3 0.00 0.06 0.08 -0.04 2.70 2.80 3jwoA1 MET 100 H -0.00 0.06 -0.69 -0.55 8.47 7.29 3jwoA1 MET 100 HA -0.12 0.16 0.64 -0.75 4.52 4.46 3jwoA1 MET 100 HB2 -0.03 0.04 0.02 -0.04 2.15 2.14 3jwoA1 MET 100 HB3 -0.15 0.04 -0.00 -0.04 2.03 1.88 3jwoA1 MET 100 HG2 -0.06 0.07 0.00 -0.04 2.63 2.60 3jwoA1 MET 100 HG3 -0.00 -0.08 0.01 -0.04 2.56 2.45 3jwoA1 MET 100 HE3 -0.12 0.02 -0.06 -0.04 2.10 1.89 3jwoA1 VAL 101 H 0.01 0.43 0.03 -0.55 8.24 8.16 3jwoA1 VAL 101 HA 0.03 0.06 0.44 -0.75 4.13 3.91 3jwoA1 VAL 101 HB 0.08 0.13 0.21 -0.04 2.12 2.50 3jwoA1 VAL 101 HG13 0.25 -0.01 -0.10 -0.04 0.97 1.07 3jwoA1 VAL 101 HG23 0.08 0.01 0.07 -0.04 0.95 1.07 3jwoA1 GLU 102 H 0.05 0.22 -0.10 -0.55 8.60 8.22 3jwoA1 GLU 102 HA 0.15 0.02 0.33 -0.75 4.29 4.03 3jwoA1 GLU 102 HB2 0.04 0.02 0.07 -0.04 2.09 2.18 3jwoA1 GLU 102 HB3 0.07 0.06 -0.05 -0.04 1.99 2.02 3jwoA1 GLU 102 HG2 0.06 0.04 -0.00 -0.04 2.34 2.39 3jwoA1 GLU 102 HG3 0.08 0.00 0.03 -0.04 2.34 2.42 3jwoA1 GLN 103 H -0.04 0.22 -0.61 -0.55 8.47 7.50 3jwoA1 GLN 103 HA 0.01 0.07 0.48 -0.75 4.36 4.16 3jwoA1 GLN 103 HB2 -0.19 0.12 0.14 -0.04 2.15 2.18 3jwoA1 GLN 103 HB3 -0.09 0.01 0.04 -0.04 2.02 1.95 3jwoA1 GLN 103 HG2 -0.01 -0.06 -0.00 -0.04 2.40 2.28 3jwoA1 GLN 103 HG3 -0.05 0.32 0.15 -0.04 2.39 2.77 3jwoA1 GLN 103 HE21 -0.06 0.20 -0.29 -0.04 6.97 6.78 3jwoA1 GLN 103 HE22 -0.03 -0.06 -0.06 -0.04 7.69 7.49 3jwoA1 MET 104 H -0.21 0.43 -0.04 -0.55 8.47 8.09 3jwoA1 MET 104 HA -0.27 0.08 0.48 -0.75 4.52 4.06 3jwoA1 MET 104 HB2 -0.65 0.05 0.10 -0.04 2.15 1.61 3jwoA1 MET 104 HB3 -0.41 0.02 0.18 -0.04 2.03 1.78 3jwoA1 MET 104 HG2 -1.11 -0.05 -0.26 -0.04 2.63 1.18 3jwoA1 MET 104 HG3 -0.30 0.01 0.00 -0.04 2.56 2.24 3jwoA1 MET 104 HE3 -0.47 0.02 -0.13 -0.04 2.10 1.48 3jwoA1 HIS 105 H 0.12 0.69 -0.06 -0.55 8.41 8.61 3jwoA1 HIS 105 HA 0.46 -0.01 0.38 -0.75 4.63 4.71 3jwoA1 HIS 105 HB2 0.52 -0.03 0.03 -0.04 3.26 3.74 3jwoA1 HIS 105 HB3 0.21 0.15 0.10 -0.04 3.20 3.62 3jwoA1 HIS 105 HD2 0.16 0.04 -0.06 -0.04 6.97 7.06 3jwoA1 HIS 105 HE1 0.66 0.04 -0.02 -0.04 7.75 8.38 3jwoA1 GLU 106 H 0.12 0.43 -0.26 -0.55 8.60 8.35 3jwoA1 GLU 106 HA -0.04 -0.01 0.36 -0.75 4.29 3.84 3jwoA1 GLU 106 HB2 0.06 0.16 0.13 -0.04 2.09 2.39 3jwoA1 GLU 106 HB3 0.05 -0.03 0.04 -0.04 1.99 2.02 3jwoA1 GLU 106 HG2 0.13 0.16 0.13 -0.04 2.34 2.72 3jwoA1 GLU 106 HG3 0.07 -0.03 0.03 -0.04 2.34 2.38 3jwoA1 ASP 107 H 0.03 0.33 -0.45 -0.55 8.40 7.76 3jwoA1 ASP 107 HA 0.16 0.07 0.49 -0.75 4.63 4.60 3jwoA1 ASP 107 HB2 0.10 0.10 0.21 -0.04 2.71 3.08 3jwoA1 ASP 107 HB3 0.14 -0.03 -0.05 -0.04 2.70 2.72 3jwoA1 ILE 108 H -0.05 0.59 0.03 -0.55 8.25 8.27 3jwoA1 ILE 108 HA -0.09 0.04 0.44 -0.75 4.18 3.81 3jwoA1 ILE 108 HB 0.29 0.05 0.09 -0.04 1.89 2.27 3jwoA1 ILE 108 HG12 -0.38 0.32 0.05 -0.04 1.49 1.45 3jwoA1 ILE 108 HG13 -0.71 -0.05 -0.04 -0.04 1.21 0.36 3jwoA1 ILE 108 HG23 0.30 -0.02 -0.03 -0.04 0.93 1.14 3jwoA1 ILE 108 HD13 -0.25 -0.01 -0.04 -0.04 0.88 0.53 3jwoA1 ILE 109 H 0.06 0.61 -0.16 -0.55 8.25 8.21 3jwoA1 ILE 109 HA -0.20 -0.02 0.53 -0.75 4.18 3.74 3jwoA1 ILE 109 HB -0.13 0.13 0.14 -0.04 1.89 1.99 3jwoA1 ILE 109 HG12 -0.92 -0.11 0.03 -0.04 1.49 0.45 3jwoA1 ILE 109 HG13 -0.33 0.15 0.03 -0.04 1.21 1.02 3jwoA1 ILE 109 HG23 -0.19 -0.01 -0.17 -0.04 0.93 0.52 3jwoA1 ILE 109 HD13 -0.33 -0.00 -0.04 -0.04 0.88 0.47 3jwoA1 SER 110 H 0.03 0.58 -0.16 -0.55 8.46 8.37 3jwoA1 SER 110 HA 0.08 -0.03 0.31 -0.75 4.49 4.10 3jwoA1 SER 110 HB2 0.11 0.04 0.16 -0.04 3.95 4.22 3jwoA1 SER 110 HB3 0.19 0.11 0.15 -0.04 3.93 4.34 3jwoA1 LEU 111 H -0.01 0.21 -0.78 -0.55 8.37 7.24 3jwoA1 LEU 111 HA -0.26 0.08 0.54 -0.75 4.35 3.96 3jwoA1 LEU 111 HB2 -1.08 0.06 0.04 -0.04 1.64 0.62 3jwoA1 LEU 111 HB3 -0.01 0.18 0.21 -0.04 1.64 1.98 3jwoA1 LEU 111 HG -0.14 -0.05 -0.25 -0.04 1.64 1.16 3jwoA1 LEU 111 HD13 -0.37 -0.03 -0.11 -0.04 0.93 0.38 3jwoA1 LEU 111 HD23 -0.40 -0.02 -0.04 -0.04 0.89 0.38 3jwoA1 TRP 112 H 0.59 0.52 0.06 -0.55 7.97 8.59 3jwoA1 TRP 112 HA 0.13 -0.13 0.40 -0.75 4.62 4.26 3jwoA1 TRP 112 HB2 0.11 0.11 0.18 -0.04 3.23 3.59 3jwoA1 TRP 112 HB3 0.17 0.01 0.05 -0.04 3.23 3.42 3jwoA1 TRP 112 HD1 0.19 0.16 0.16 -0.04 7.22 7.69 3jwoA1 TRP 112 HE1 0.34 0.01 0.03 -0.04 10.20 10.54 3jwoA1 TRP 112 HE3 0.42 0.06 0.01 -0.04 7.59 8.04 3jwoA1 TRP 112 HZ2 0.24 -0.01 0.05 -0.04 7.44 7.67 3jwoA1 TRP 112 HZ3 0.78 0.02 -0.03 -0.04 7.13 7.85 3jwoA1 TRP 112 HH2 0.18 -0.02 -0.02 -0.04 7.19 7.28 3jwoA1 ASP 113 H 0.19 0.39 -0.41 -0.55 8.40 8.03 3jwoA1 ASP 113 HA 0.12 0.04 0.28 -0.75 4.63 4.32 3jwoA1 ASP 113 HB2 0.10 0.12 -0.00 -0.04 2.71 2.89 3jwoA1 ASP 113 HB3 0.07 -0.03 -0.07 -0.04 2.70 2.64 3jwoA1 GLN 114 H 0.13 0.30 -0.29 -0.55 8.47 8.06 3jwoA1 GLN 114 HA 0.09 0.13 0.62 -0.75 4.36 4.44 3jwoA1 GLN 114 HB2 0.13 -0.04 0.06 -0.04 2.15 2.25 3jwoA1 GLN 114 HB3 0.13 -0.05 0.03 -0.04 2.02 2.08 3jwoA1 GLN 114 HG2 0.18 0.19 0.15 -0.04 2.40 2.88 3jwoA1 GLN 114 HG3 0.20 0.05 0.03 -0.04 2.39 2.62 3jwoA1 GLN 114 HE21 0.33 -0.07 -0.02 -0.04 6.97 7.17 3jwoA1 GLN 114 HE22 0.29 0.24 0.07 -0.04 7.69 8.24 3jwoA1 SER 115 H 0.10 0.16 -0.48 -0.55 8.46 7.69 3jwoA1 SER 115 HA 0.04 0.13 0.77 -0.75 4.49 4.67 3jwoA1 SER 115 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.88 3jwoA1 SER 115 HB3 -0.02 -0.12 -0.01 -0.04 3.93 3.73 3jwoA1 LEU 116 H -0.04 0.05 0.11 -0.55 8.37 7.94 3jwoA1 LEU 116 HA -0.02 0.07 0.51 -0.75 4.35 4.16 3jwoA1 LEU 116 HB2 -0.17 -0.06 0.19 -0.04 1.64 1.57 3jwoA1 LEU 116 HB3 0.13 0.02 0.04 -0.04 1.64 1.78 3jwoA1 LEU 116 HG -0.87 -0.10 -0.00 -0.04 1.64 0.63 3jwoA1 LEU 116 HD13 -0.96 -0.03 -0.02 -0.04 0.93 -0.12 3jwoA1 LEU 116 HD23 -0.32 0.02 -0.00 -0.04 0.89 0.55 3jwoA1 LYS 117 H 0.09 0.30 0.21 -0.55 8.42 8.47 3jwoA1 LYS 117 HA 0.11 0.14 0.60 -0.75 4.32 4.41 3jwoA1 LYS 117 HB2 0.07 -0.09 0.20 -0.04 1.87 2.00 3jwoA1 LYS 117 HB3 0.05 0.17 0.05 -0.04 1.79 2.02 3jwoA1 LYS 117 HG2 0.07 0.13 -0.19 -0.04 1.46 1.42 3jwoA1 LYS 117 HG3 0.05 -0.10 -0.01 -0.04 1.46 1.36 3jwoA1 LYS 117 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 3jwoA1 LYS 117 HD3 0.07 0.10 -0.10 -0.04 1.68 1.71 3jwoA1 LYS 117 HE2 0.07 0.06 -0.02 -0.04 2.99 3.06 3jwoA1 LYS 117 HE3 0.05 -0.11 -0.01 -0.04 2.99 2.87 3jwoA1 PRO 118 HA -0.45 0.03 0.57 -0.51 4.44 4.07 3jwoA1 PRO 118 HB2 -0.44 0.04 0.04 -0.04 2.28 1.88 3jwoA1 PRO 118 HB3 -1.02 -0.04 -0.02 -0.04 2.02 0.90 3jwoA1 PRO 118 HG2 -0.10 -0.03 -0.18 -0.04 2.03 1.69 3jwoA1 PRO 118 HG3 -0.06 -0.02 -0.01 -0.04 2.03 1.90 3jwoA1 PRO 118 HD2 0.02 0.06 0.16 -0.04 3.68 3.88 3jwoA1 PRO 118 HD3 0.13 0.40 0.29 -0.04 3.65 4.42 3jwoA1 CYS 119 H -0.23 0.59 0.46 -0.55 8.50 8.77 3jwoA1 CYS 119 HA -0.04 0.31 0.61 -0.75 4.58 4.70 3jwoA1 CYS 119 HB2 -0.06 -0.02 0.02 -0.04 2.97 2.87 3jwoA1 CYS 119 HB3 -0.02 -0.06 0.07 -0.04 2.97 2.92 3jwoA1 VAL 120 H -0.17 0.28 0.26 -0.55 8.24 8.06 3jwoA1 VAL 120 HA -0.06 0.51 1.09 -0.75 4.13 4.91 3jwoA1 VAL 120 HB -0.07 -0.15 0.04 -0.04 2.12 1.89 3jwoA1 VAL 120 HG13 -0.04 -0.00 -0.02 -0.04 0.97 0.87 3jwoA1 VAL 120 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.72 3jwoA1 LYS 121 H -0.05 0.45 0.26 -0.55 8.42 8.52 3jwoA1 LYS 121 HA -0.07 0.24 1.05 -0.75 4.32 4.79 3jwoA1 LYS 121 HB2 -0.05 0.07 -0.17 -0.04 1.87 1.68 3jwoA1 LYS 121 HB3 -0.03 -0.06 0.10 -0.04 1.79 1.75 3jwoA1 LYS 121 HG2 -0.04 -0.04 -0.26 -0.04 1.46 1.08 3jwoA1 LYS 121 HG3 -0.04 0.05 -0.02 -0.04 1.46 1.40 3jwoA1 LYS 121 HD2 -0.01 0.07 -0.08 -0.04 1.69 1.62 3jwoA1 LYS 121 HD3 -0.02 -0.03 -0.09 -0.04 1.68 1.50 3jwoA1 LYS 121 HE2 -0.03 -0.03 -0.13 -0.04 2.99 2.75 3jwoA1 LYS 121 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.80 3jwoA1 LEU 122 H -0.05 0.60 0.22 -0.55 8.37 8.59 3jwoA1 LEU 122 HA -0.03 0.35 1.02 -0.75 4.35 4.94 3jwoA1 LEU 122 HB2 -0.04 -0.17 0.23 -0.04 1.64 1.62 3jwoA1 LEU 122 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.58 3jwoA1 LEU 122 HG -0.04 -0.02 -0.17 -0.04 1.64 1.37 3jwoA1 LEU 122 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.77 3jwoA1 LEU 122 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.72 3jwoA1 THR 123 H -0.03 0.66 0.20 -0.55 8.28 8.57 3jwoA1 THR 123 HA -0.03 0.07 0.86 -0.75 4.39 4.54 3jwoA1 THR 123 HB -0.03 0.00 -0.01 -0.04 4.32 4.25 3jwoA1 THR 123 HG23 -0.04 0.06 -0.17 -0.04 1.22 1.03 3jwoA1 GLY 124 H -0.02 0.15 0.12 -0.55 8.43 8.13 3jwoA1 GLY 124 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 3jwoA1 GLY 124 HA3 -0.01 0.12 0.36 -0.51 4.01 3.96 3jwoA1 GLY 198 H -0.02 0.06 -0.03 -0.55 8.43 7.89 3jwoA1 GLY 198 HA2 -0.01 -0.02 0.26 -0.51 4.01 3.73 3jwoA1 GLY 198 HA3 -0.01 0.08 0.38 -0.51 4.01 3.95 3jwoA1 SER 199 H -0.02 0.10 -0.85 -0.55 8.46 7.14 3jwoA1 SER 199 HA -0.01 0.14 0.89 -0.75 4.49 4.75 3jwoA1 SER 199 HB2 -0.01 0.03 -0.02 -0.04 3.95 3.91 3jwoA1 SER 199 HB3 -0.01 0.29 0.12 -0.04 3.93 4.28 3jwoA1 VAL 200 H -0.01 0.22 0.18 -0.55 8.24 8.08 3jwoA1 VAL 200 HA -0.02 0.28 1.06 -0.75 4.13 4.69 3jwoA1 VAL 200 HB -0.02 -0.01 0.05 -0.04 2.12 2.11 3jwoA1 VAL 200 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.75 3jwoA1 VAL 200 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.65 3jwoA1 ILE 201 H -0.03 0.29 0.27 -0.55 8.25 8.23 3jwoA1 ILE 201 HA -0.02 0.17 1.01 -0.75 4.18 4.60 3jwoA1 ILE 201 HB -0.02 -0.03 0.06 -0.04 1.89 1.85 3jwoA1 ILE 201 HG12 -0.01 0.06 -0.18 -0.04 1.49 1.32 3jwoA1 ILE 201 HG13 -0.02 -0.04 -0.39 -0.04 1.21 0.72 3jwoA1 ILE 201 HG23 -0.01 0.02 -0.08 -0.04 0.93 0.82 3jwoA1 ILE 201 HD13 -0.01 0.00 -0.08 -0.04 0.88 0.75 3jwoA1 THR 202 H -0.01 0.21 0.21 -0.55 8.28 8.14 3jwoA1 THR 202 HA -0.03 0.48 1.10 -0.75 4.39 5.19 3jwoA1 THR 202 HB -0.01 0.04 0.05 -0.04 4.32 4.36 3jwoA1 THR 202 HG23 -0.02 -0.02 -0.14 -0.04 1.22 1.00 3jwoA1 GLN 203 H -0.02 0.62 0.32 -0.55 8.47 8.85 3jwoA1 GLN 203 HA -0.00 0.01 0.67 -0.75 4.36 4.29 3jwoA1 GLN 203 HB2 0.01 -0.07 0.12 -0.04 2.15 2.16 3jwoA1 GLN 203 HB3 -0.00 -0.02 -0.27 -0.04 2.02 1.69 3jwoA1 GLN 203 HG2 -0.02 0.00 -0.11 -0.04 2.40 2.23 3jwoA1 GLN 203 HG3 0.00 0.34 -0.20 -0.04 2.39 2.49 3jwoA1 GLN 203 HE21 0.01 -0.09 -0.08 -0.04 6.97 6.77 3jwoA1 GLN 203 HE22 -0.02 0.38 -0.07 -0.04 7.69 7.94 3jwoA1 ALA 204 H 0.01 0.06 0.15 -0.55 8.40 8.07 3jwoA1 ALA 204 HA 0.01 0.01 0.52 -0.75 4.34 4.12 3jwoA1 ALA 204 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 3jwoA1 CYS 205 H 0.03 0.03 0.03 -0.55 8.50 8.04 3jwoA1 CYS 205 HA 0.05 0.31 0.72 -0.75 4.58 4.91 3jwoA1 CYS 205 HB2 0.10 -0.00 0.09 -0.04 2.97 3.13 3jwoA1 CYS 205 HB3 0.03 0.17 -0.59 -0.04 2.97 2.53 3jwoA1 PRO 206 HA 0.03 -0.02 0.55 -0.51 4.44 4.49 3jwoA1 PRO 206 HB2 0.03 0.07 -0.03 -0.04 2.28 2.31 3jwoA1 PRO 206 HB3 0.02 -0.01 0.07 -0.04 2.02 2.07 3jwoA1 PRO 206 HG2 0.03 0.07 0.03 -0.04 2.03 2.12 3jwoA1 PRO 206 HG3 0.03 -0.04 -0.00 -0.04 2.03 1.97 3jwoA1 PRO 206 HD2 0.04 0.19 0.12 -0.04 3.68 3.99 3jwoA1 PRO 206 HD3 0.03 0.10 -0.38 -0.04 3.65 3.36 3jwoA1 LYS 207 H 0.02 0.06 0.21 -0.55 8.42 8.16 3jwoA1 LYS 207 HA 0.01 0.10 0.60 -0.75 4.32 4.27 3jwoA1 LYS 207 HB2 0.01 -0.06 0.16 -0.04 1.87 1.94 3jwoA1 LYS 207 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 3jwoA1 LYS 207 HG2 0.03 0.04 0.06 -0.04 1.46 1.55 3jwoA1 LYS 207 HG3 0.01 -0.04 0.02 -0.04 1.46 1.41 3jwoA1 LYS 207 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.56 3jwoA1 LYS 207 HD3 0.00 0.05 0.01 -0.04 1.68 1.70 3jwoA1 LYS 207 HE2 0.06 -0.04 -0.12 -0.04 2.99 2.84 3jwoA1 LYS 207 HE3 0.03 0.07 -0.28 -0.04 2.99 2.76 3jwoA1 VAL 208 H -0.02 0.23 0.18 -0.55 8.24 8.08 3jwoA1 VAL 208 HA 0.02 0.13 0.89 -0.75 4.13 4.41 3jwoA1 VAL 208 HB 0.02 0.13 -0.19 -0.04 2.12 2.03 3jwoA1 VAL 208 HG13 0.00 0.01 -0.08 -0.04 0.97 0.86 3jwoA1 VAL 208 HG23 0.03 0.04 0.04 -0.04 0.95 1.02 3jwoA1 SER 209 H 0.02 0.15 0.12 -0.55 8.46 8.21 3jwoA1 SER 209 HA 0.03 0.08 0.48 -0.75 4.49 4.34 3jwoA1 SER 209 HB2 0.02 -0.05 0.09 -0.04 3.95 3.97 3jwoA1 SER 209 HB3 0.02 -0.02 0.01 -0.04 3.93 3.90 3jwoA1 PHE 210 H 0.09 0.17 0.04 -0.55 8.34 8.09 3jwoA1 PHE 210 HA -0.03 0.04 0.86 -0.75 4.62 4.73 3jwoA1 PHE 210 HB2 -0.17 0.24 -0.30 -0.04 3.15 2.88 3jwoA1 PHE 210 HB3 -0.16 -0.21 0.13 -0.04 3.06 2.78 3jwoA1 PHE 210 HD2 -0.25 -0.04 -0.07 -0.04 7.28 6.88 3jwoA1 PHE 210 HE2 -0.49 0.02 -0.05 -0.04 7.38 6.82 3jwoA1 PHE 210 HZ -1.02 0.05 -0.03 -0.04 7.32 6.28 3jwoA1 GLU 211 H -0.07 0.15 0.01 -0.55 8.60 8.15 3jwoA1 GLU 211 HA -0.15 0.21 0.79 -0.75 4.29 4.39 3jwoA1 GLU 211 HB2 -0.05 -0.07 -0.15 -0.04 2.09 1.77 3jwoA1 GLU 211 HB3 -0.09 -0.03 0.04 -0.04 1.99 1.87 3jwoA1 GLU 211 HG2 -0.12 0.15 -0.09 -0.04 2.34 2.23 3jwoA1 GLU 211 HG3 -0.08 0.02 0.08 -0.04 2.34 2.32 3jwoA1 PRO 212 HA -1.91 -0.02 0.33 -0.51 4.44 2.33 3jwoA1 PRO 212 HB2 -0.25 0.04 -0.09 -0.04 2.28 1.93 3jwoA1 PRO 212 HB3 -0.33 0.05 -0.14 -0.04 2.02 1.57 3jwoA1 PRO 212 HG2 -0.11 0.06 -0.05 -0.04 2.03 1.90 3jwoA1 PRO 212 HG3 -0.20 0.06 -0.06 -0.04 2.03 1.79 3jwoA1 PRO 212 HD2 -0.18 0.13 0.14 -0.04 3.68 3.73 3jwoA1 PRO 212 HD3 -0.20 0.14 0.06 -0.04 3.65 3.60 3jwoA1 ILE 213 H -0.48 0.17 0.15 -0.55 8.25 7.53 3jwoA1 ILE 213 HA -0.16 0.22 0.87 -0.75 4.18 4.36 3jwoA1 ILE 213 HB -0.05 -0.07 -0.01 -0.04 1.89 1.71 3jwoA1 ILE 213 HG12 -0.14 0.08 -0.22 -0.04 1.49 1.18 3jwoA1 ILE 213 HG13 -0.05 -0.10 -0.11 -0.04 1.21 0.92 3jwoA1 ILE 213 HG23 -0.04 0.04 -0.22 -0.04 0.93 0.66 3jwoA1 ILE 213 HD13 -0.08 0.04 -0.03 -0.04 0.88 0.77 3jwoA1 PRO 214 HA -0.19 0.03 -0.11 -0.51 4.44 3.67 3jwoA1 PRO 214 HB2 -0.13 -0.02 -0.02 -0.04 2.28 2.07 3jwoA1 PRO 214 HB3 -0.20 -0.03 -0.13 -0.04 2.02 1.63 3jwoA1 PRO 214 HG2 -0.06 0.03 0.03 -0.04 2.03 1.99 3jwoA1 PRO 214 HG3 -0.10 0.09 -0.02 -0.04 2.03 1.97 3jwoA1 PRO 214 HD2 -0.08 0.06 0.15 -0.04 3.68 3.77 3jwoA1 PRO 214 HD3 -0.11 0.23 0.16 -0.04 3.65 3.89 3jwoA1 ILE 215 H -0.26 0.33 0.16 -0.55 8.25 7.93 3jwoA1 ILE 215 HA -0.17 0.25 1.00 -0.75 4.18 4.50 3jwoA1 ILE 215 HB -0.20 0.05 0.13 -0.04 1.89 1.82 3jwoA1 ILE 215 HG12 0.02 -0.00 -0.13 -0.04 1.49 1.33 3jwoA1 ILE 215 HG13 -0.08 0.19 -0.24 -0.04 1.21 1.05 3jwoA1 ILE 215 HG23 -0.42 -0.02 -0.20 -0.04 0.93 0.25 3jwoA1 ILE 215 HD13 0.08 -0.02 -0.06 -0.04 0.88 0.84 3jwoA1 HIS 216 H -0.08 0.63 0.31 -0.55 8.41 8.72 3jwoA1 HIS 216 HA -0.17 0.29 0.84 -0.75 4.63 4.82 3jwoA1 HIS 216 HB2 -0.12 -0.08 0.10 -0.04 3.26 3.13 3jwoA1 HIS 216 HB3 -0.10 0.07 -0.13 -0.04 3.20 3.00 3jwoA1 HIS 216 HD2 -0.07 0.25 -0.15 -0.04 6.97 6.96 3jwoA1 HIS 216 HE1 -0.00 -0.08 -0.16 -0.04 7.75 7.46 3jwoA1 TYR 217 H -0.04 0.13 0.15 -0.55 8.29 7.98 3jwoA1 TYR 217 HA -0.16 0.34 1.09 -0.75 4.56 5.08 3jwoA1 TYR 217 HB2 -0.20 -0.08 0.13 -0.04 3.06 2.87 3jwoA1 TYR 217 HB3 -0.16 0.02 -0.02 -0.04 2.98 2.78 3jwoA1 TYR 217 HD2 -0.14 0.06 -0.11 -0.04 7.15 6.92 3jwoA1 TYR 217 HE2 -0.09 0.03 -0.11 -0.04 6.85 6.64 3jwoA1 CYS 218 H -0.37 0.84 0.32 -0.55 8.50 8.74 3jwoA1 CYS 218 HA -0.21 0.18 1.03 -0.75 4.58 4.81 3jwoA1 CYS 218 HB2 -2.09 -0.07 -0.15 -0.04 2.97 0.62 3jwoA1 CYS 218 HB3 -0.44 0.16 -0.07 -0.04 2.97 2.57 3jwoA1 ALA 219 H -0.10 0.49 0.26 -0.55 8.40 8.50 3jwoA1 ALA 219 HA -0.04 0.05 0.62 -0.75 4.34 4.21 3jwoA1 ALA 219 HB3 0.08 -0.02 -0.12 -0.04 1.41 1.31 3jwoA1 PRO 220 HA 0.50 0.10 0.44 -0.51 4.44 4.97 3jwoA1 PRO 220 HB2 0.24 0.08 0.01 -0.04 2.28 2.57 3jwoA1 PRO 220 HB3 0.23 0.02 0.14 -0.04 2.02 2.36 3jwoA1 PRO 220 HG2 0.04 0.03 -0.02 -0.04 2.03 2.04 3jwoA1 PRO 220 HG3 0.19 0.12 0.15 -0.04 2.03 2.45 3jwoA1 PRO 220 HD2 0.09 0.02 0.02 -0.04 3.68 3.78 3jwoA1 PRO 220 HD3 -0.01 0.13 0.22 -0.04 3.65 3.95 3jwoA1 ALA 221 H 0.15 0.11 0.14 -0.55 8.40 8.25 3jwoA1 ALA 221 HA 0.10 0.08 0.54 -0.75 4.34 4.30 3jwoA1 ALA 221 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 3jwoA1 GLY 222 H 0.06 0.21 0.20 -0.55 8.43 8.35 3jwoA1 GLY 222 HA2 -0.07 -0.01 0.36 -0.51 4.01 3.78 3jwoA1 GLY 222 HA3 -0.14 0.16 0.78 -0.51 4.01 4.31 3jwoA1 PHE 223 H 0.26 0.35 -0.28 -0.55 8.34 8.11 3jwoA1 PHE 223 HA 0.04 0.12 1.03 -0.75 4.62 5.07 3jwoA1 PHE 223 HB2 0.04 0.01 -0.08 -0.04 3.15 3.09 3jwoA1 PHE 223 HB3 0.03 0.01 0.09 -0.04 3.06 3.16 3jwoA1 PHE 223 HD2 0.05 0.07 -0.35 -0.04 7.28 7.01 3jwoA1 PHE 223 HE2 0.04 -0.01 -0.12 -0.04 7.38 7.25 3jwoA1 PHE 223 HZ 0.04 0.01 -0.08 -0.04 7.32 7.25 3jwoA1 ALA 224 H 0.20 0.60 0.39 -0.55 8.40 9.05 3jwoA1 ALA 224 HA 0.06 0.21 0.70 -0.75 4.34 4.56 3jwoA1 ALA 224 HB3 -0.02 -0.00 -0.08 -0.04 1.41 1.27 3jwoA1 ILE 225 H 0.01 0.40 0.22 -0.55 8.25 8.33 3jwoA1 ILE 225 HA 0.03 0.20 1.15 -0.75 4.18 4.81 3jwoA1 ILE 225 HB 0.07 0.07 0.02 -0.04 1.89 2.00 3jwoA1 ILE 225 HG12 0.03 -0.04 -0.16 -0.04 1.49 1.28 3jwoA1 ILE 225 HG13 0.03 -0.05 -0.35 -0.04 1.21 0.80 3jwoA1 ILE 225 HG23 0.19 -0.02 -0.25 -0.04 0.93 0.82 3jwoA1 ILE 225 HD13 -0.02 -0.00 -0.19 -0.04 0.88 0.63 3jwoA1 LEU 226 H -0.04 0.37 0.20 -0.55 8.37 8.36 3jwoA1 LEU 226 HA -0.10 0.20 0.71 -0.75 4.35 4.40 3jwoA1 LEU 226 HB2 -0.10 0.07 0.06 -0.04 1.64 1.63 3jwoA1 LEU 226 HB3 0.01 -0.04 -0.10 -0.04 1.64 1.47 3jwoA1 LEU 226 HG -0.34 -0.02 -0.09 -0.04 1.64 1.15 3jwoA1 LEU 226 HD13 -0.52 -0.00 -0.20 -0.04 0.93 0.18 3jwoA1 LEU 226 HD23 -0.49 -0.01 -0.13 -0.04 0.89 0.23 3jwoA1 LYS 227 H -0.05 0.30 0.32 -0.55 8.42 8.43 3jwoA1 LYS 227 HA -0.27 0.35 0.91 -0.75 4.32 4.55 3jwoA1 LYS 227 HB2 -0.21 0.00 -0.26 -0.04 1.87 1.36 3jwoA1 LYS 227 HB3 -0.13 0.00 -0.12 -0.04 1.79 1.50 3jwoA1 LYS 227 HG2 -0.27 -0.01 -0.56 -0.04 1.46 0.57 3jwoA1 LYS 227 HG3 -0.59 0.03 -0.17 -0.04 1.46 0.69 3jwoA1 LYS 227 HD2 -0.14 -0.02 -0.18 -0.04 1.69 1.30 3jwoA1 LYS 227 HD3 -0.11 -0.05 -0.23 -0.04 1.68 1.25 3jwoA1 LYS 227 HE2 -0.17 0.01 -0.17 -0.04 2.99 2.61 3jwoA1 LYS 227 HE3 -0.30 0.03 -0.12 -0.04 2.99 2.55 3jwoA1 CYS 228 H -0.55 0.61 0.23 -0.55 8.50 8.24 3jwoA1 CYS 228 HA -0.33 -0.03 0.58 -0.75 4.58 4.05 3jwoA1 CYS 228 HB2 -1.27 0.05 0.06 -0.04 2.97 1.77 3jwoA1 CYS 228 HB3 -0.61 0.06 0.09 -0.04 2.97 2.46 3jwoA1 ASN 229 H -0.21 0.39 0.19 -0.55 8.53 8.36 3jwoA1 ASN 229 HA -0.16 0.18 0.69 -0.75 4.76 4.71 3jwoA1 ASN 229 HB2 -0.10 0.17 0.11 -0.04 2.88 3.01 3jwoA1 ASN 229 HB3 -0.09 -0.08 0.08 -0.04 2.79 2.65 3jwoA1 ASN 229 HD21 -0.12 -0.05 -0.29 -0.04 7.03 6.53 3jwoA1 ASN 229 HD22 -0.15 0.06 -0.28 -0.04 7.74 7.32 3jwoA1 ASN 230 H -0.22 -0.05 -0.10 -0.55 8.53 7.61 3jwoA1 ASN 230 HA -0.07 0.04 0.49 -0.75 4.76 4.47 3jwoA1 ASN 230 HB2 -0.14 -0.04 -0.00 -0.04 2.88 2.66 3jwoA1 ASN 230 HB3 -0.25 -0.02 -0.03 -0.04 2.79 2.45 3jwoA1 ASN 230 HD21 0.09 0.14 -0.07 -0.04 7.03 7.16 3jwoA1 ASN 230 HD22 -0.01 -0.07 -0.05 -0.04 7.74 7.57 3jwoA1 LYS 231 H -0.02 0.10 0.13 -0.55 8.42 8.09 3jwoA1 LYS 231 HA 0.01 0.15 0.21 -0.75 4.32 3.93 3jwoA1 LYS 231 HB2 0.00 -0.05 0.08 -0.04 1.87 1.85 3jwoA1 LYS 231 HB3 0.00 -0.10 -0.01 -0.04 1.79 1.65 3jwoA1 LYS 231 HG2 -0.03 0.09 0.02 -0.04 1.46 1.50 3jwoA1 LYS 231 HG3 -0.02 0.01 0.12 -0.04 1.46 1.53 3jwoA1 LYS 231 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 3jwoA1 LYS 231 HD3 -0.01 -0.00 -0.09 -0.04 1.68 1.53 3jwoA1 LYS 231 HE2 -0.02 0.03 0.01 -0.04 2.99 2.96 3jwoA1 LYS 231 HE3 -0.02 -0.01 0.02 -0.04 2.99 2.94 3jwoA1 THR 232 H 0.04 0.07 -0.12 -0.55 8.28 7.71 3jwoA1 THR 232 HA 0.05 0.22 0.84 -0.75 4.39 4.75 3jwoA1 THR 232 HB 0.03 -0.02 0.16 -0.04 4.32 4.46 3jwoA1 THR 232 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 3jwoA1 PHE 233 H 0.19 0.41 -0.15 -0.55 8.34 8.24 3jwoA1 PHE 233 HA 0.02 0.11 0.83 -0.75 4.62 4.83 3jwoA1 PHE 233 HB2 -0.03 -0.00 -0.27 -0.04 3.15 2.80 3jwoA1 PHE 233 HB3 0.04 0.13 -0.07 -0.04 3.06 3.12 3jwoA1 PHE 233 HD2 -0.08 0.09 -0.10 -0.04 7.28 7.14 3jwoA1 PHE 233 HE2 -0.21 0.14 -0.27 -0.04 7.38 7.00 3jwoA1 PHE 233 HZ 0.15 0.07 -0.26 -0.04 7.32 7.23 3jwoA1 ASN 234 H -0.22 0.15 0.07 -0.55 8.53 7.99 3jwoA1 ASN 234 HA -0.14 0.18 0.37 -0.75 4.76 4.42 3jwoA1 ASN 234 HB2 0.02 0.01 0.11 -0.04 2.88 2.97 3jwoA1 ASN 234 HB3 -0.02 0.07 0.09 -0.04 2.79 2.89 3jwoA1 ASN 234 HD21 0.04 0.05 0.05 -0.04 7.03 7.13 3jwoA1 ASN 234 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 3jwoA1 GLY 235 H -1.74 0.03 -0.22 -0.55 8.43 5.95 3jwoA1 GLY 235 HA2 -0.62 0.12 0.15 -0.51 4.01 3.16 3jwoA1 GLY 235 HA3 -0.30 0.22 0.68 -0.51 4.01 4.10 3jwoA1 THR 236 H -0.23 0.14 -0.21 -0.55 8.28 7.43 3jwoA1 THR 236 HA 0.16 0.26 0.70 -0.75 4.39 4.75 3jwoA1 THR 236 HB 0.18 0.06 0.04 -0.04 4.32 4.56 3jwoA1 THR 236 HG23 0.35 -0.02 -0.11 -0.04 1.22 1.40 3jwoA1 GLY 237 H 0.29 0.36 0.21 -0.55 8.43 8.73 3jwoA1 GLY 237 HA2 0.17 0.04 0.34 -0.51 4.01 4.05 3jwoA1 GLY 237 HA3 0.20 0.20 0.78 -0.51 4.01 4.69 3jwoA1 PRO 238 HA 0.17 0.22 0.50 -0.51 4.44 4.81 3jwoA1 PRO 238 HB2 0.08 0.01 -0.11 -0.04 2.28 2.22 3jwoA1 PRO 238 HB3 0.09 0.02 -0.03 -0.04 2.02 2.06 3jwoA1 PRO 238 HG2 0.11 0.03 0.10 -0.04 2.03 2.23 3jwoA1 PRO 238 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 3jwoA1 PRO 238 HD2 0.16 0.13 0.23 -0.04 3.68 4.16 3jwoA1 PRO 238 HD3 0.12 0.12 0.19 -0.04 3.65 4.04 3jwoA1 CYS 239 H 0.17 0.98 0.44 -0.55 8.50 9.54 3jwoA1 CYS 239 HA -0.19 0.14 0.89 -0.75 4.58 4.66 3jwoA1 CYS 239 HB2 -0.70 0.07 0.01 -0.04 2.97 2.30 3jwoA1 CYS 239 HB3 0.22 0.03 0.15 -0.04 2.97 3.33 3jwoA1 THR 240 H -0.06 0.21 0.03 -0.55 8.28 7.91 3jwoA1 THR 240 HA 0.00 0.29 0.87 -0.75 4.39 4.80 3jwoA1 THR 240 HB -0.00 0.02 0.17 -0.04 4.32 4.47 3jwoA1 THR 240 HG23 0.02 0.01 -0.14 -0.04 1.22 1.06 3jwoA1 ASN 241 H -0.06 0.08 -0.44 -0.55 8.53 7.56 3jwoA1 ASN 241 HA -0.04 0.14 0.42 -0.75 4.76 4.53 3jwoA1 ASN 241 HB2 -0.06 0.16 -0.21 -0.04 2.88 2.74 3jwoA1 ASN 241 HB3 -0.10 -0.21 0.00 -0.04 2.79 2.44 3jwoA1 ASN 241 HD21 -0.04 0.02 -0.01 -0.04 7.03 6.95 3jwoA1 ASN 241 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.61 3jwoA1 VAL 242 H -0.03 0.25 0.10 -0.55 8.24 8.01 3jwoA1 VAL 242 HA -0.09 0.18 0.60 -0.75 4.13 4.07 3jwoA1 VAL 242 HB 0.02 -0.03 0.06 -0.04 2.12 2.13 3jwoA1 VAL 242 HG13 0.09 -0.00 -0.03 -0.04 0.97 0.98 3jwoA1 VAL 242 HG23 -0.05 0.03 -0.16 -0.04 0.95 0.72 3jwoA1 SER 243 H -0.08 0.20 0.30 -0.55 8.46 8.34 3jwoA1 SER 243 HA -0.09 0.12 0.36 -0.75 4.49 4.12 3jwoA1 SER 243 HB2 -0.06 -0.10 -0.38 -0.04 3.95 3.36 3jwoA1 SER 243 HB3 -0.07 0.17 -0.13 -0.04 3.93 3.86 3jwoA1 THR 244 H -0.08 0.31 0.14 -0.55 8.28 8.11 3jwoA1 THR 244 HA -0.10 0.26 0.83 -0.75 4.39 4.63 3jwoA1 THR 244 HB -0.07 -0.06 0.13 -0.04 4.32 4.28 3jwoA1 THR 244 HG23 -0.05 -0.01 -0.13 -0.04 1.22 0.99 3jwoA1 VAL 245 H -0.01 0.51 0.31 -0.55 8.24 8.50 3jwoA1 VAL 245 HA 0.00 0.18 0.86 -0.75 4.13 4.42 3jwoA1 VAL 245 HB 0.06 0.03 0.06 -0.04 2.12 2.22 3jwoA1 VAL 245 HG13 0.01 -0.01 -0.34 -0.04 0.97 0.59 3jwoA1 VAL 245 HG23 0.13 0.07 -0.24 -0.04 0.95 0.86 3jwoA1 GLN 246 H 0.02 0.18 0.19 -0.55 8.47 8.31 3jwoA1 GLN 246 HA 0.02 0.13 0.73 -0.75 4.36 4.49 3jwoA1 GLN 246 HB2 0.03 0.01 0.11 -0.04 2.15 2.25 3jwoA1 GLN 246 HB3 0.01 -0.02 0.15 -0.04 2.02 2.12 3jwoA1 GLN 246 HG2 0.06 0.01 -0.04 -0.04 2.40 2.38 3jwoA1 GLN 246 HG3 0.03 -0.01 -0.22 -0.04 2.39 2.15 3jwoA1 GLN 246 HE21 0.20 0.01 -0.01 -0.04 6.97 7.13 3jwoA1 GLN 246 HE22 0.29 -0.04 -0.05 -0.04 7.69 7.85 3jwoA1 CYS 247 H 0.02 0.13 0.09 -0.55 8.50 8.20 3jwoA1 CYS 247 HA -0.06 0.23 0.82 -0.75 4.58 4.81 3jwoA1 CYS 247 HB2 -0.04 -0.04 -0.07 -0.04 2.97 2.78 3jwoA1 CYS 247 HB3 -0.02 0.03 -0.18 -0.04 2.97 2.75 3jwoA1 THR 248 H -0.05 0.48 0.17 -0.55 8.28 8.32 3jwoA1 THR 248 HA 0.12 0.07 0.49 -0.75 4.39 4.31 3jwoA1 THR 248 HB -0.56 -0.09 0.18 -0.04 4.32 3.81 3jwoA1 THR 248 HG23 -0.56 0.08 0.08 -0.04 1.22 0.77 3jwoA1 HIS 249 H 0.44 0.07 0.06 -0.55 8.41 8.43 3jwoA1 HIS 249 HA 0.23 0.18 0.65 -0.75 4.63 4.93 3jwoA1 HIS 249 HB2 0.08 -0.07 0.13 -0.04 3.26 3.37 3jwoA1 HIS 249 HB3 0.14 0.03 0.03 -0.04 3.20 3.35 3jwoA1 HIS 249 HD2 0.03 0.01 -0.03 -0.04 6.97 6.94 3jwoA1 HIS 249 HE1 0.16 0.10 -0.06 -0.04 7.75 7.90 3jwoA1 GLY 250 H 0.04 0.12 0.05 -0.55 8.43 8.09 3jwoA1 GLY 250 HA2 -0.83 0.09 0.24 -0.51 4.01 3.00 3jwoA1 GLY 250 HA3 -0.26 -0.00 0.25 -0.51 4.01 3.49 3jwoA1 ILE 251 H -0.43 0.53 0.26 -0.55 8.25 8.06 3jwoA1 ILE 251 HA -0.24 0.20 0.99 -0.75 4.18 4.37 3jwoA1 ILE 251 HB -0.22 0.08 0.21 -0.04 1.89 1.92 3jwoA1 ILE 251 HG12 -0.52 0.02 -0.24 -0.04 1.49 0.72 3jwoA1 ILE 251 HG13 -0.56 0.20 -0.24 -0.04 1.21 0.57 3jwoA1 ILE 251 HG23 -0.09 -0.01 -0.18 -0.04 0.93 0.61 3jwoA1 ILE 251 HD13 -0.14 -0.03 -0.09 -0.04 0.88 0.58 3jwoA1 ARG 252 H -0.10 0.27 0.08 -0.55 8.46 8.15 3jwoA1 ARG 252 HA -0.14 0.14 0.34 -0.75 4.34 3.92 3jwoA1 ARG 252 HB2 -0.05 0.14 0.12 -0.04 1.90 2.07 3jwoA1 ARG 252 HB3 -0.10 -0.04 -0.15 -0.04 1.80 1.46 3jwoA1 ARG 252 HG2 -0.13 -0.07 -0.33 -0.04 1.67 1.10 3jwoA1 ARG 252 HG3 -0.09 0.03 -0.05 -0.04 1.67 1.52 3jwoA1 ARG 252 HD2 -0.07 0.06 0.04 -0.04 3.22 3.20 3jwoA1 ARG 252 HD3 -0.12 0.01 -0.11 -0.04 3.22 2.96 3jwoA1 PRO 253 HA -0.10 0.11 0.29 -0.51 4.44 4.23 3jwoA1 PRO 253 HB2 0.12 -0.05 0.19 -0.04 2.28 2.50 3jwoA1 PRO 253 HB3 -0.16 0.02 0.09 -0.04 2.02 1.93 3jwoA1 PRO 253 HG2 -0.05 -0.03 0.07 -0.04 2.03 1.98 3jwoA1 PRO 253 HG3 -0.16 0.12 0.07 -0.04 2.03 2.02 3jwoA1 PRO 253 HD2 -0.21 -0.09 0.02 -0.04 3.68 3.36 3jwoA1 PRO 253 HD3 -0.16 0.32 0.20 -0.04 3.65 3.98 3jwoA1 VAL 254 H 0.15 0.61 -0.26 -0.55 8.24 8.19 3jwoA1 VAL 254 HA 0.10 -0.01 0.38 -0.75 4.13 3.85 3jwoA1 VAL 254 HB 0.06 0.05 0.13 -0.04 2.12 2.32 3jwoA1 VAL 254 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.74 3jwoA1 VAL 254 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 3jwoA1 VAL 255 H 0.17 0.14 0.25 -0.55 8.24 8.25 3jwoA1 VAL 255 HA -0.28 0.10 0.76 -0.75 4.13 3.96 3jwoA1 VAL 255 HB 0.16 -0.06 0.18 -0.04 2.12 2.36 3jwoA1 VAL 255 HG13 -0.89 -0.01 -0.13 -0.04 0.97 -0.10 3jwoA1 VAL 255 HG23 -0.35 0.05 -0.01 -0.04 0.95 0.59 3jwoA1 SER 256 H -0.22 0.27 0.24 -0.55 8.46 8.20 3jwoA1 SER 256 HA -0.23 0.08 0.50 -0.75 4.49 4.08 3jwoA1 SER 256 HB2 0.14 0.18 0.31 -0.04 3.95 4.54 3jwoA1 SER 256 HB3 -0.02 0.00 -0.38 -0.04 3.93 3.50 3jwoA1 SER 257 H 0.26 0.65 0.36 -0.55 8.46 9.17 3jwoA1 SER 257 HA 0.09 0.03 0.91 -0.75 4.49 4.77 3jwoA1 SER 257 HB2 0.16 0.02 0.12 -0.04 3.95 4.22 3jwoA1 SER 257 HB3 0.28 -0.07 -0.03 -0.04 3.93 4.07 3jwoA1 GLN 258 H 0.08 0.58 0.34 -0.55 8.47 8.92 3jwoA1 GLN 258 HA 0.04 0.04 0.61 -0.75 4.36 4.29 3jwoA1 GLN 258 HB2 0.11 0.08 0.14 -0.04 2.15 2.44 3jwoA1 GLN 258 HB3 0.14 -0.07 0.06 -0.04 2.02 2.11 3jwoA1 GLN 258 HG2 0.09 0.05 -0.04 -0.04 2.40 2.46 3jwoA1 GLN 258 HG3 0.20 0.06 -0.39 -0.04 2.39 2.21 3jwoA1 GLN 258 HE21 0.17 0.10 -0.34 -0.04 6.97 6.86 3jwoA1 GLN 258 HE22 0.13 0.58 -0.38 -0.04 7.69 7.99 3jwoA1 LEU 259 H -0.14 0.80 0.31 -0.55 8.37 8.80 3jwoA1 LEU 259 HA -0.01 0.18 1.07 -0.75 4.35 4.84 3jwoA1 LEU 259 HB2 -0.67 0.01 0.03 -0.04 1.64 0.97 3jwoA1 LEU 259 HB3 -0.17 0.00 -0.01 -0.04 1.64 1.43 3jwoA1 LEU 259 HG -0.30 -0.04 -0.08 -0.04 1.64 1.18 3jwoA1 LEU 259 HD13 -0.38 -0.01 -0.06 -0.04 0.93 0.44 3jwoA1 LEU 259 HD23 0.24 0.05 -0.14 -0.04 0.89 1.00 3jwoA1 LEU 260 H -0.01 0.68 0.06 -0.55 8.37 8.56 3jwoA1 LEU 260 HA -0.02 0.15 0.60 -0.75 4.35 4.33 3jwoA1 LEU 260 HB2 0.00 -0.16 0.05 -0.04 1.64 1.49 3jwoA1 LEU 260 HB3 0.00 0.07 -0.08 -0.04 1.64 1.59 3jwoA1 LEU 260 HG -0.00 -0.07 -0.50 -0.04 1.64 1.02 3jwoA1 LEU 260 HD13 -0.00 0.02 -0.11 -0.04 0.93 0.79 3jwoA1 LEU 260 HD23 -0.04 0.03 -0.22 -0.04 0.89 0.62 3jwoA1 LEU 261 H -0.02 0.25 0.10 -0.55 8.37 8.16 3jwoA1 LEU 261 HA -0.04 0.28 0.96 -0.75 4.35 4.80 3jwoA1 LEU 261 HB2 -0.05 0.02 -0.02 -0.04 1.64 1.55 3jwoA1 LEU 261 HB3 -0.08 -0.08 -0.06 -0.04 1.64 1.38 3jwoA1 LEU 261 HG -0.05 0.16 -0.27 -0.04 1.64 1.43 3jwoA1 LEU 261 HD13 -0.21 0.00 -0.13 -0.04 0.93 0.56 3jwoA1 LEU 261 HD23 -0.13 0.00 -0.45 -0.04 0.89 0.27 3jwoA1 ASN 262 H -0.03 0.44 0.33 -0.55 8.53 8.72 3jwoA1 ASN 262 HA -0.02 -0.02 0.40 -0.75 4.76 4.37 3jwoA1 ASN 262 HB2 -0.03 0.16 -0.02 -0.04 2.88 2.94 3jwoA1 ASN 262 HB3 -0.04 0.02 0.23 -0.04 2.79 2.96 3jwoA1 ASN 262 HD21 -0.07 0.02 -0.02 -0.04 7.03 6.91 3jwoA1 ASN 262 HD22 -0.06 0.03 -0.08 -0.04 7.74 7.60 3jwoA1 GLY 263 H 0.01 -0.02 -0.28 -0.55 8.43 7.58 3jwoA1 GLY 263 HA2 0.04 0.20 0.59 -0.51 4.01 4.33 3jwoA1 GLY 263 HA3 0.04 -0.01 0.17 -0.51 4.01 3.70 3jwoA1 SER 264 H 0.08 0.22 0.09 -0.55 8.46 8.30 3jwoA1 SER 264 HA 0.06 0.13 0.95 -0.75 4.49 4.88 3jwoA1 SER 264 HB2 0.16 0.04 0.11 -0.04 3.95 4.22 3jwoA1 SER 264 HB3 0.08 0.08 0.00 -0.04 3.93 4.05 3jwoA1 LEU 265 H 0.03 0.09 0.11 -0.55 8.37 8.05 3jwoA1 LEU 265 HA 0.01 0.20 0.68 -0.75 4.35 4.49 3jwoA1 LEU 265 HB2 0.01 -0.04 0.00 -0.04 1.64 1.57 3jwoA1 LEU 265 HB3 -0.00 0.13 0.01 -0.04 1.64 1.74 3jwoA1 LEU 265 HG 0.01 -0.06 -0.12 -0.04 1.64 1.43 3jwoA1 LEU 265 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.76 3jwoA1 LEU 265 HD23 -0.00 -0.04 -0.33 -0.04 0.89 0.47 3jwoA1 ALA 266 H -0.01 0.41 0.02 -0.55 8.40 8.27 3jwoA1 ALA 266 HA 0.02 0.08 0.53 -0.75 4.34 4.21 3jwoA1 ALA 266 HB3 -0.02 -0.04 -0.13 -0.04 1.41 1.19 3jwoA1 GLU 267 H 0.01 0.16 0.13 -0.55 8.60 8.36 3jwoA1 GLU 267 HA -0.00 0.16 0.38 -0.75 4.29 4.08 3jwoA1 GLU 267 HB2 -0.00 -0.07 0.07 -0.04 2.09 2.04 3jwoA1 GLU 267 HB3 -0.01 -0.01 0.10 -0.04 1.99 2.02 3jwoA1 GLU 267 HG2 -0.01 0.03 -0.01 -0.04 2.34 2.30 3jwoA1 GLU 267 HG3 0.00 0.04 0.07 -0.04 2.34 2.41 3jwoA1 GLU 268 H -0.00 0.03 -0.31 -0.55 8.60 7.77 3jwoA1 GLU 268 HA -0.01 0.24 0.92 -0.75 4.29 4.69 3jwoA1 GLU 268 HB2 -0.00 -0.12 0.10 -0.04 2.09 2.03 3jwoA1 GLU 268 HB3 -0.01 0.03 0.04 -0.04 1.99 2.00 3jwoA1 GLU 268 HG2 -0.01 0.14 -0.17 -0.04 2.34 2.27 3jwoA1 GLU 268 HG3 -0.00 -0.09 -0.23 -0.04 2.34 1.97 3jwoA1 GLU 269 H -0.01 0.08 0.05 -0.55 8.60 8.17 3jwoA1 GLU 269 HA -0.03 0.20 0.84 -0.75 4.29 4.55 3jwoA1 GLU 269 HB2 -0.02 0.05 -0.03 -0.04 2.09 2.04 3jwoA1 GLU 269 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.00 3jwoA1 GLU 269 HG2 -0.02 0.06 -0.11 -0.04 2.34 2.22 3jwoA1 GLU 269 HG3 -0.02 -0.12 -0.14 -0.04 2.34 2.02 3jwoA1 VAL 270 H -0.05 0.08 0.11 -0.55 8.24 7.83 3jwoA1 VAL 270 HA -0.05 0.15 0.50 -0.75 4.13 3.98 3jwoA1 VAL 270 HB -0.07 -0.04 0.07 -0.04 2.12 2.04 3jwoA1 VAL 270 HG13 -0.07 0.02 -0.27 -0.04 0.97 0.61 3jwoA1 VAL 270 HG23 -0.08 -0.01 0.10 -0.04 0.95 0.91 3jwoA1 VAL 271 H -0.05 0.48 0.36 -0.55 8.24 8.49 3jwoA1 VAL 271 HA -0.03 0.14 0.89 -0.75 4.13 4.37 3jwoA1 VAL 271 HB -0.10 -0.03 0.10 -0.04 2.12 2.05 3jwoA1 VAL 271 HG13 -0.07 0.02 -0.17 -0.04 0.97 0.71 3jwoA1 VAL 271 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.87 3jwoA1 ILE 272 H 0.01 0.20 0.16 -0.55 8.25 8.08 3jwoA1 ILE 272 HA 0.04 0.30 1.00 -0.75 4.18 4.76 3jwoA1 ILE 272 HB 0.21 0.01 -0.07 -0.04 1.89 1.99 3jwoA1 ILE 272 HG12 0.01 -0.04 0.06 -0.04 1.49 1.47 3jwoA1 ILE 272 HG13 0.25 -0.02 -0.13 -0.04 1.21 1.27 3jwoA1 ILE 272 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.64 3jwoA1 ILE 272 HD13 -0.05 0.00 -0.19 -0.04 0.88 0.61 3jwoA1 ARG 273 H 0.09 0.67 0.22 -0.55 8.46 8.89 3jwoA1 ARG 273 HA 0.20 0.11 0.95 -0.75 4.34 4.84 3jwoA1 ARG 273 HB2 0.06 -0.07 0.04 -0.04 1.90 1.90 3jwoA1 ARG 273 HB3 0.15 0.04 0.05 -0.04 1.80 1.99 3jwoA1 ARG 273 HG2 -0.07 0.05 -0.18 -0.04 1.67 1.43 3jwoA1 ARG 273 HG3 -0.10 -0.08 -0.46 -0.04 1.67 0.98 3jwoA1 ARG 273 HD2 -0.42 -0.05 -0.12 -0.04 3.22 2.60 3jwoA1 ARG 273 HD3 -0.31 0.07 -0.04 -0.04 3.22 2.89 3jwoA1 SER 274 H -0.03 0.29 0.14 -0.55 8.46 8.32 3jwoA1 SER 274 HA -0.48 0.18 0.72 -0.75 4.49 4.16 3jwoA1 SER 274 HB2 -0.69 0.16 -0.14 -0.04 3.95 3.24 3jwoA1 SER 274 HB3 -2.15 -0.06 -0.14 -0.04 3.93 1.54 3jwoA1 VAL 275 H -1.62 0.22 0.11 -0.55 8.24 6.40 3jwoA1 VAL 275 HA -1.39 0.07 0.41 -0.75 4.13 2.47 3jwoA1 VAL 275 HB -1.91 -0.01 0.12 -0.04 2.12 0.28 3jwoA1 VAL 275 HG13 -0.62 0.02 0.01 -0.04 0.97 0.34 3jwoA1 VAL 275 HG23 -0.36 0.00 0.01 -0.04 0.95 0.57 3jwoA1 ASN 276 H -0.53 0.10 -0.50 -0.55 8.53 7.06 3jwoA1 ASN 276 HA -0.13 0.09 0.47 -0.75 4.76 4.45 3jwoA1 ASN 276 HB2 -0.17 0.18 -0.20 -0.04 2.88 2.64 3jwoA1 ASN 276 HB3 -0.16 -0.01 0.07 -0.04 2.79 2.65 3jwoA1 ASN 276 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 3jwoA1 ASN 276 HD22 -0.07 0.05 0.01 -0.04 7.74 7.69 3jwoA1 PHE 277 H 0.08 0.22 0.01 -0.55 8.34 8.09 3jwoA1 PHE 277 HA 0.06 0.12 0.27 -0.75 4.62 4.32 3jwoA1 PHE 277 HB2 -0.09 -0.03 0.06 -0.04 3.15 3.04 3jwoA1 PHE 277 HB3 -0.09 0.08 -0.07 -0.04 3.06 2.93 3jwoA1 PHE 277 HD2 0.06 0.01 -0.03 -0.04 7.28 7.28 3jwoA1 PHE 277 HE2 0.01 0.01 -0.09 -0.04 7.38 7.27 3jwoA1 PHE 277 HZ -0.01 0.08 -0.38 -0.04 7.32 6.97 3jwoA1 THR 278 H 0.11 -0.04 -0.33 -0.55 8.28 7.47 3jwoA1 THR 278 HA 0.17 0.12 0.37 -0.75 4.39 4.30 3jwoA1 THR 278 HB 0.03 -0.07 0.03 -0.04 4.32 4.27 3jwoA1 THR 278 HG23 0.04 0.00 -0.08 -0.04 1.22 1.14 3jwoA1 ASP 279 H -0.01 0.01 -0.17 -0.55 8.40 7.68 3jwoA1 ASP 279 HA -0.01 -0.01 0.51 -0.75 4.63 4.37 3jwoA1 ASP 279 HB2 -0.05 -0.02 0.09 -0.04 2.71 2.70 3jwoA1 ASP 279 HB3 -0.08 0.09 0.13 -0.04 2.70 2.80 3jwoA1 ASN 280 H -0.02 0.11 0.23 -0.55 8.53 8.31 3jwoA1 ASN 280 HA -0.01 0.17 0.41 -0.75 4.76 4.56 3jwoA1 ASN 280 HB2 -0.06 0.28 0.02 -0.04 2.88 3.09 3jwoA1 ASN 280 HB3 -0.05 -0.04 -0.01 -0.04 2.79 2.65 3jwoA1 ASN 280 HD21 -0.04 -0.14 0.04 -0.04 7.03 6.85 3jwoA1 ASN 280 HD22 -0.06 0.47 0.11 -0.04 7.74 8.23 3jwoA1 ALA 281 H -0.04 -0.02 -0.25 -0.55 8.40 7.54 3jwoA1 ALA 281 HA -0.04 0.17 0.53 -0.75 4.34 4.25 3jwoA1 ALA 281 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.38 3jwoA1 LYS 282 H -0.07 0.33 -0.58 -0.55 8.42 7.55 3jwoA1 LYS 282 HA -0.12 0.02 0.67 -0.75 4.32 4.15 3jwoA1 LYS 282 HB2 -0.17 0.37 0.07 -0.04 1.87 2.10 3jwoA1 LYS 282 HB3 -0.30 -0.13 0.01 -0.04 1.79 1.33 3jwoA1 LYS 282 HG2 -0.12 -0.09 -0.09 -0.04 1.46 1.11 3jwoA1 LYS 282 HG3 -0.21 -0.06 -0.01 -0.04 1.46 1.13 3jwoA1 LYS 282 HD2 -0.22 -0.05 -0.00 -0.04 1.69 1.38 3jwoA1 LYS 282 HD3 -0.12 0.08 -0.22 -0.04 1.68 1.39 3jwoA1 LYS 282 HE2 -0.09 -0.04 -0.08 -0.04 2.99 2.73 3jwoA1 LYS 282 HE3 -0.14 -0.00 -0.05 -0.04 2.99 2.76 3jwoA1 THR 283 H -0.11 0.01 0.19 -0.55 8.28 7.82 3jwoA1 THR 283 HA -0.02 0.27 0.54 -0.75 4.39 4.43 3jwoA1 THR 283 HB 0.02 -0.07 0.06 -0.04 4.32 4.28 3jwoA1 THR 283 HG23 0.02 0.00 -0.07 -0.04 1.22 1.13 3jwoA1 ILE 284 H 0.03 0.65 0.20 -0.55 8.25 8.58 3jwoA1 ILE 284 HA -0.05 0.27 0.95 -0.75 4.18 4.60 3jwoA1 ILE 284 HB 0.10 -0.10 0.03 -0.04 1.89 1.88 3jwoA1 ILE 284 HG12 -0.04 -0.00 -0.20 -0.04 1.49 1.21 3jwoA1 ILE 284 HG13 0.07 0.11 -0.26 -0.04 1.21 1.08 3jwoA1 ILE 284 HG23 0.14 -0.01 -0.21 -0.04 0.93 0.80 3jwoA1 ILE 284 HD13 0.43 -0.00 -0.15 -0.04 0.88 1.12 3jwoA1 ILE 285 H 0.14 0.40 0.14 -0.55 8.25 8.38 3jwoA1 ILE 285 HA 0.04 0.09 0.67 -0.75 4.18 4.23 3jwoA1 ILE 285 HB 0.06 -0.01 0.10 -0.04 1.89 2.01 3jwoA1 ILE 285 HG12 0.11 -0.08 -0.05 -0.04 1.49 1.43 3jwoA1 ILE 285 HG13 0.36 0.05 0.01 -0.04 1.21 1.58 3jwoA1 ILE 285 HG23 -0.03 0.01 -0.10 -0.04 0.93 0.77 3jwoA1 ILE 285 HD13 0.03 0.03 -0.07 -0.04 0.88 0.83 3jwoA1 VAL 286 H 0.01 0.58 0.48 -0.55 8.24 8.77 3jwoA1 VAL 286 HA -0.01 0.28 1.15 -0.75 4.13 4.80 3jwoA1 VAL 286 HB 0.01 -0.15 0.17 -0.04 2.12 2.11 3jwoA1 VAL 286 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.71 3jwoA1 VAL 286 HG23 0.03 0.06 -0.16 -0.04 0.95 0.83 3jwoA1 GLN 287 H -0.05 0.76 0.38 -0.55 8.47 9.02 3jwoA1 GLN 287 HA -0.04 0.23 1.14 -0.75 4.36 4.94 3jwoA1 GLN 287 HB2 -0.13 0.02 -0.05 -0.04 2.15 1.96 3jwoA1 GLN 287 HB3 -0.09 -0.13 0.20 -0.04 2.02 1.96 3jwoA1 GLN 287 HG2 -0.03 -0.15 -0.02 -0.04 2.40 2.16 3jwoA1 GLN 287 HG3 -0.03 0.18 0.17 -0.04 2.39 2.68 3jwoA1 GLN 287 HE21 0.15 -0.07 -0.16 -0.04 6.97 6.84 3jwoA1 GLN 287 HE22 0.05 0.45 -0.24 -0.04 7.69 7.91 3jwoA1 LEU 288 H -0.02 0.73 0.32 -0.55 8.37 8.85 3jwoA1 LEU 288 HA -0.06 0.06 0.71 -0.75 4.35 4.31 3jwoA1 LEU 288 HB2 -0.02 0.05 -0.05 -0.04 1.64 1.58 3jwoA1 LEU 288 HB3 -0.05 -0.03 0.03 -0.04 1.64 1.55 3jwoA1 LEU 288 HG -0.03 -0.04 -0.31 -0.04 1.64 1.22 3jwoA1 LEU 288 HD13 0.02 -0.03 -0.35 -0.04 0.93 0.53 3jwoA1 LEU 288 HD23 -0.13 0.00 -0.11 -0.04 0.89 0.61 3jwoA1 ASN 289 H -0.05 0.13 0.10 -0.55 8.53 8.17 3jwoA1 ASN 289 HA -0.02 0.29 0.79 -0.75 4.76 5.07 3jwoA1 ASN 289 HB2 -0.02 0.14 0.02 -0.04 2.88 2.98 3jwoA1 ASN 289 HB3 -0.03 -0.04 -0.37 -0.04 2.79 2.31 3jwoA1 ASN 289 HD21 -0.05 -0.06 0.06 -0.04 7.03 6.94 3jwoA1 ASN 289 HD22 -0.03 -0.05 0.11 -0.04 7.74 7.72 3jwoA1 THR 290 H -0.03 0.07 -0.28 -0.55 8.28 7.49 3jwoA1 THR 290 HA -0.01 0.12 0.63 -0.75 4.39 4.38 3jwoA1 THR 290 HB -0.03 -0.07 0.03 -0.04 4.32 4.20 3jwoA1 THR 290 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.10 3jwoA1 SER 291 H -0.00 0.12 0.02 -0.55 8.46 8.05 3jwoA1 SER 291 HA 0.01 0.26 0.36 -0.75 4.49 4.37 3jwoA1 SER 291 HB2 0.00 -0.07 -0.20 -0.04 3.95 3.64 3jwoA1 SER 291 HB3 0.00 0.03 -0.04 -0.04 3.93 3.88 3jwoA1 VAL 292 H 0.05 0.55 0.27 -0.55 8.24 8.56 3jwoA1 VAL 292 HA 0.05 0.13 0.94 -0.75 4.13 4.49 3jwoA1 VAL 292 HB 0.21 0.01 0.16 -0.04 2.12 2.46 3jwoA1 VAL 292 HG13 0.18 -0.00 -0.12 -0.04 0.97 0.99 3jwoA1 VAL 292 HG23 0.12 0.03 -0.13 -0.04 0.95 0.93 3jwoA1 GLU 293 H 0.01 0.13 0.13 -0.55 8.60 8.32 3jwoA1 GLU 293 HA -0.03 0.20 0.65 -0.75 4.29 4.36 3jwoA1 GLU 293 HB2 -0.01 -0.06 0.15 -0.04 2.09 2.13 3jwoA1 GLU 293 HB3 -0.02 0.01 -0.06 -0.04 1.99 1.88 3jwoA1 GLU 293 HG2 -0.02 0.05 -0.10 -0.04 2.34 2.23 3jwoA1 GLU 293 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.25 3jwoA1 ILE 294 H -0.07 0.57 0.35 -0.55 8.25 8.55 3jwoA1 ILE 294 HA -0.09 0.38 1.03 -0.75 4.18 4.75 3jwoA1 ILE 294 HB -0.15 0.00 -0.02 -0.04 1.89 1.69 3jwoA1 ILE 294 HG12 -0.13 -0.05 -0.33 -0.04 1.49 0.94 3jwoA1 ILE 294 HG13 -0.11 0.14 -0.15 -0.04 1.21 1.05 3jwoA1 ILE 294 HG23 -0.16 -0.01 0.04 -0.04 0.93 0.75 3jwoA1 ILE 294 HD13 -0.10 -0.01 -0.13 -0.04 0.88 0.59 3jwoA1 ASN 295 H -0.05 0.43 0.18 -0.55 8.53 8.53 3jwoA1 ASN 295 HA -0.07 0.10 0.90 -0.75 4.76 4.94 3jwoA1 ASN 295 HB2 -0.02 -0.06 0.18 -0.04 2.88 2.93 3jwoA1 ASN 295 HB3 -0.03 0.05 0.01 -0.04 2.79 2.78 3jwoA1 ASN 295 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 3jwoA1 ASN 295 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.67 3jwoA1 CYS 296 H -0.08 0.61 0.37 -0.55 8.50 8.85 3jwoA1 CYS 296 HA -0.07 0.22 1.05 -0.75 4.58 5.03 3jwoA1 CYS 296 HB2 -0.09 0.18 0.21 -0.04 2.97 3.23 3jwoA1 CYS 296 HB3 -0.01 -0.00 0.07 -0.04 2.97 2.99 3jwoA1 THR 297 H 0.01 0.41 0.36 -0.55 8.28 8.51 3jwoA1 THR 297 HA 0.02 0.22 0.75 -0.75 4.39 4.63 3jwoA1 THR 297 HB -0.07 0.11 -0.04 -0.04 4.32 4.27 3jwoA1 THR 297 HG23 -0.49 -0.01 -0.05 -0.04 1.22 0.63 3jwoA1 GLY 298 H 0.08 0.14 0.15 -0.55 8.43 8.25 3jwoA1 GLY 298 HA2 0.10 0.10 0.49 -0.51 4.01 4.19 3jwoA1 GLY 298 HA3 0.07 0.07 0.38 -0.51 4.01 4.02 3jwoA1 ALA 299 H 0.05 -0.01 -0.42 -0.55 8.40 7.48 3jwoA1 ALA 299 HA 0.05 0.14 0.48 -0.75 4.34 4.26 3jwoA1 ALA 299 HB3 0.13 -0.00 0.03 -0.04 1.41 1.53 3jwoA1 GLY 329 H 0.06 0.24 -0.46 -0.55 8.43 7.73 3jwoA1 GLY 329 HA2 0.04 -0.04 0.12 -0.51 4.01 3.62 3jwoA1 GLY 329 HA3 0.06 0.18 0.50 -0.51 4.01 4.24 3jwoA1 HIS 330 H -0.00 0.22 0.16 -0.55 8.41 8.25 3jwoA1 HIS 330 HA 0.07 0.34 0.62 -0.75 4.63 4.92 3jwoA1 HIS 330 HB2 0.03 -0.04 0.02 -0.04 3.26 3.24 3jwoA1 HIS 330 HB3 0.04 0.13 -0.21 -0.04 3.20 3.12 3jwoA1 HIS 330 HD2 0.04 0.02 -0.33 -0.04 6.97 6.65 3jwoA1 HIS 330 HE1 0.02 -0.01 -0.14 -0.04 7.75 7.57 3jwoA1 CYS 331 H 0.15 0.32 0.28 -0.55 8.50 8.70 3jwoA1 CYS 331 HA -0.06 0.28 0.97 -0.75 4.58 5.01 3jwoA1 CYS 331 HB2 0.06 -0.03 0.00 -0.04 2.97 2.96 3jwoA1 CYS 331 HB3 -0.02 0.04 -0.16 -0.04 2.97 2.80 3jwoA1 ASN 332 H -0.02 0.63 0.29 -0.55 8.53 8.88 3jwoA1 ASN 332 HA 0.03 0.37 0.91 -0.75 4.76 5.31 3jwoA1 ASN 332 HB2 0.01 -0.05 0.14 -0.04 2.88 2.95 3jwoA1 ASN 332 HB3 0.02 -0.04 -0.04 -0.04 2.79 2.69 3jwoA1 ASN 332 HD21 0.19 -0.00 -0.08 -0.04 7.03 7.10 3jwoA1 ASN 332 HD22 0.07 -0.03 -0.04 -0.04 7.74 7.70 3jwoA1 ILE 333 H -0.05 0.57 0.19 -0.55 8.25 8.41 3jwoA1 ILE 333 HA -0.07 0.22 0.76 -0.75 4.18 4.35 3jwoA1 ILE 333 HB -0.25 -0.03 0.00 -0.04 1.89 1.56 3jwoA1 ILE 333 HG12 -0.19 0.08 0.05 -0.04 1.49 1.39 3jwoA1 ILE 333 HG13 -0.16 0.00 -0.74 -0.04 1.21 0.28 3jwoA1 ILE 333 HG23 -0.26 0.03 -0.15 -0.04 0.93 0.51 3jwoA1 ILE 333 HD13 -0.47 -0.01 -0.14 -0.04 0.88 0.21 3jwoA1 ALA 334 H 0.00 0.23 0.15 -0.55 8.40 8.24 3jwoA1 ALA 334 HA 0.02 0.10 0.54 -0.75 4.34 4.24 3jwoA1 ALA 334 HB3 0.04 0.01 0.16 -0.04 1.41 1.58 3jwoA1 ARG 335 H 0.04 0.27 0.15 -0.55 8.46 8.36 3jwoA1 ARG 335 HA 0.10 0.16 0.41 -0.75 4.34 4.25 3jwoA1 ARG 335 HB2 0.03 -0.12 -0.06 -0.04 1.90 1.71 3jwoA1 ARG 335 HB3 0.04 0.08 0.02 -0.04 1.80 1.89 3jwoA1 ARG 335 HG2 0.07 0.00 -0.26 -0.04 1.67 1.44 3jwoA1 ARG 335 HG3 0.08 0.02 -0.02 -0.04 1.67 1.71 3jwoA1 ARG 335 HD2 0.03 0.31 -0.05 -0.04 3.22 3.47 3jwoA1 ARG 335 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.18 3jwoA1 ALA 336 H 0.05 0.16 0.04 -0.55 8.40 8.10 3jwoA1 ALA 336 HA 0.07 0.12 0.37 -0.75 4.34 4.14 3jwoA1 ALA 336 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3jwoA1 LYS 337 H 0.07 0.04 -0.29 -0.55 8.42 7.68 3jwoA1 LYS 337 HA 0.02 0.10 0.44 -0.75 4.32 4.13 3jwoA1 LYS 337 HB2 0.04 -0.00 0.08 -0.04 1.87 1.95 3jwoA1 LYS 337 HB3 0.08 -0.00 0.07 -0.04 1.79 1.90 3jwoA1 LYS 337 HG2 0.06 0.03 -0.20 -0.04 1.46 1.31 3jwoA1 LYS 337 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 3jwoA1 LYS 337 HD2 0.02 0.17 0.02 -0.04 1.69 1.86 3jwoA1 LYS 337 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 3jwoA1 LYS 337 HE2 0.04 -0.06 0.08 -0.04 2.99 3.01 3jwoA1 LYS 337 HE3 0.06 -0.03 0.10 -0.04 2.99 3.09 3jwoA1 TRP 338 H 0.24 0.42 -0.18 -0.55 7.97 7.90 3jwoA1 TRP 338 HA -0.06 0.02 0.41 -0.75 4.62 4.23 3jwoA1 TRP 338 HB2 -0.06 -0.02 0.06 -0.04 3.23 3.16 3jwoA1 TRP 338 HB3 -0.05 0.12 0.10 -0.04 3.23 3.36 3jwoA1 TRP 338 HD1 -0.07 0.04 -0.16 -0.04 7.22 6.99 3jwoA1 TRP 338 HE1 -0.30 0.28 0.05 -0.04 10.20 10.19 3jwoA1 TRP 338 HE3 -0.09 -0.03 -0.03 -0.04 7.59 7.40 3jwoA1 TRP 338 HZ2 -0.59 0.03 -0.12 -0.04 7.44 6.72 3jwoA1 TRP 338 HZ3 -0.09 0.00 -0.06 -0.04 7.13 6.94 3jwoA1 TRP 338 HH2 -0.04 0.02 -0.09 -0.04 7.19 7.03 3jwoA1 ASN 339 H 0.13 0.40 -0.38 -0.55 8.53 8.14 3jwoA1 ASN 339 HA 0.12 0.06 0.47 -0.75 4.76 4.66 3jwoA1 ASN 339 HB2 0.13 0.16 0.14 -0.04 2.88 3.26 3jwoA1 ASN 339 HB3 0.09 0.08 0.17 -0.04 2.79 3.09 3jwoA1 ASN 339 HD21 0.10 -0.01 -0.02 -0.04 7.03 7.06 3jwoA1 ASN 339 HD22 0.09 -0.01 0.00 -0.04 7.74 7.78 3jwoA1 ASN 340 H -0.02 0.48 -0.00 -0.55 8.53 8.44 3jwoA1 ASN 340 HA -0.12 0.00 0.46 -0.75 4.76 4.36 3jwoA1 ASN 340 HB2 -0.05 0.12 0.18 -0.04 2.88 3.09 3jwoA1 ASN 340 HB3 -0.09 -0.03 -0.00 -0.04 2.79 2.63 3jwoA1 ASN 340 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 3jwoA1 ASN 340 HD22 -0.02 -0.00 0.02 -0.04 7.74 7.69 3jwoA1 THR 341 H -0.22 0.55 -0.21 -0.55 8.28 7.85 3jwoA1 THR 341 HA -0.26 -0.03 0.37 -0.75 4.39 3.72 3jwoA1 THR 341 HB -0.70 0.17 0.13 -0.04 4.32 3.88 3jwoA1 THR 341 HG23 -0.48 -0.02 -0.11 -0.04 1.22 0.56 3jwoA1 LEU 342 H -0.60 0.50 -0.37 -0.55 8.37 7.35 3jwoA1 LEU 342 HA -0.67 0.01 0.52 -0.75 4.35 3.46 3jwoA1 LEU 342 HB2 -0.33 0.20 0.17 -0.04 1.64 1.64 3jwoA1 LEU 342 HB3 -0.54 -0.09 -0.00 -0.04 1.64 0.97 3jwoA1 LEU 342 HG -1.30 0.20 0.06 -0.04 1.64 0.56 3jwoA1 LEU 342 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 3jwoA1 LEU 342 HD23 -0.95 -0.03 -0.08 -0.04 0.89 -0.21 3jwoA1 LYS 343 H -0.65 0.41 -0.07 -0.55 8.42 7.56 3jwoA1 LYS 343 HA -1.23 0.00 0.44 -0.75 4.32 2.78 3jwoA1 LYS 343 HB2 -0.48 0.01 0.11 -0.04 1.87 1.48 3jwoA1 LYS 343 HB3 -0.30 0.11 0.16 -0.04 1.79 1.72 3jwoA1 LYS 343 HG2 -0.23 -0.02 -0.08 -0.04 1.46 1.09 3jwoA1 LYS 343 HG3 -0.25 -0.04 0.05 -0.04 1.46 1.19 3jwoA1 LYS 343 HD2 -0.09 0.01 -0.03 -0.04 1.69 1.54 3jwoA1 LYS 343 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 3jwoA1 LYS 343 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 3jwoA1 LYS 343 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 3jwoA1 GLN 344 H -0.33 0.55 -0.20 -0.55 8.47 7.95 3jwoA1 GLN 344 HA -0.14 0.04 0.47 -0.75 4.36 3.98 3jwoA1 GLN 344 HB2 -0.20 0.16 0.16 -0.04 2.15 2.22 3jwoA1 GLN 344 HB3 -0.13 -0.08 0.01 -0.04 2.02 1.79 3jwoA1 GLN 344 HG2 -0.10 -0.03 0.02 -0.04 2.40 2.25 3jwoA1 GLN 344 HG3 -0.15 0.10 0.01 -0.04 2.39 2.31 3jwoA1 GLN 344 HE21 -0.07 -0.00 -0.06 -0.04 6.97 6.79 3jwoA1 GLN 344 HE22 -0.08 -0.01 -0.07 -0.04 7.69 7.50 3jwoA1 ILE 345 H -0.27 0.47 -0.10 -0.55 8.25 7.80 3jwoA1 ILE 345 HA -0.11 0.01 0.29 -0.75 4.18 3.62 3jwoA1 ILE 345 HB -0.16 0.08 0.09 -0.04 1.89 1.85 3jwoA1 ILE 345 HG12 -0.15 -0.08 -0.04 -0.04 1.49 1.18 3jwoA1 ILE 345 HG13 -0.27 0.37 0.18 -0.04 1.21 1.44 3jwoA1 ILE 345 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.69 3jwoA1 ILE 345 HD13 -0.29 -0.03 -0.12 -0.04 0.88 0.40 3jwoA1 ALA 346 H -0.26 0.80 -0.15 -0.55 8.40 8.24 3jwoA1 ALA 346 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 3jwoA1 ALA 346 HB3 -0.26 0.02 0.06 -0.04 1.41 1.19 3jwoA1 SER 347 H -0.02 0.53 -0.30 -0.55 8.46 8.11 3jwoA1 SER 347 HA 0.23 0.00 0.36 -0.75 4.49 4.33 3jwoA1 SER 347 HB2 0.12 0.13 0.17 -0.04 3.95 4.33 3jwoA1 SER 347 HB3 0.01 0.07 0.09 -0.04 3.93 4.06 3jwoA1 LYS 348 H -0.04 0.46 -0.25 -0.55 8.42 8.03 3jwoA1 LYS 348 HA -0.06 0.03 0.51 -0.75 4.32 4.04 3jwoA1 LYS 348 HB2 -0.06 0.13 0.08 -0.04 1.87 1.97 3jwoA1 LYS 348 HB3 -0.06 -0.07 -0.06 -0.04 1.79 1.56 3jwoA1 LYS 348 HG2 -0.06 0.04 0.00 -0.04 1.46 1.40 3jwoA1 LYS 348 HG3 -0.06 0.00 -0.10 -0.04 1.46 1.27 3jwoA1 LYS 348 HD2 -0.05 0.01 0.04 -0.04 1.69 1.65 3jwoA1 LYS 348 HD3 -0.06 -0.05 0.02 -0.04 1.68 1.56 3jwoA1 LYS 348 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 3jwoA1 LYS 348 HE3 -0.04 0.05 0.03 -0.04 2.99 2.98 3jwoA1 LEU 349 H -0.05 0.48 -0.23 -0.55 8.37 8.03 3jwoA1 LEU 349 HA -0.00 0.04 0.50 -0.75 4.35 4.13 3jwoA1 LEU 349 HB2 -0.14 0.10 0.09 -0.04 1.64 1.65 3jwoA1 LEU 349 HB3 -0.14 -0.04 -0.09 -0.04 1.64 1.33 3jwoA1 LEU 349 HG -0.15 0.14 -0.09 -0.04 1.64 1.50 3jwoA1 LEU 349 HD13 -0.79 -0.03 -0.21 -0.04 0.93 -0.14 3jwoA1 LEU 349 HD23 -0.17 -0.01 -0.13 -0.04 0.89 0.54 3jwoA1 ARG 350 H -0.02 0.74 0.01 -0.55 8.46 8.64 3jwoA1 ARG 350 HA 0.00 0.09 0.28 -0.75 4.34 3.96 3jwoA1 ARG 350 HB2 -0.37 0.00 0.06 -0.04 1.90 1.55 3jwoA1 ARG 350 HB3 -0.39 0.02 0.03 -0.04 1.80 1.43 3jwoA1 ARG 350 HG2 -0.29 -0.10 -0.09 -0.04 1.67 1.15 3jwoA1 ARG 350 HG3 -0.31 0.15 0.11 -0.04 1.67 1.57 3jwoA1 ARG 350 HD2 -2.08 -0.01 -0.05 -0.04 3.22 1.04 3jwoA1 ARG 350 HD3 -1.14 -0.04 -0.06 -0.04 3.22 1.94 3jwoA1 GLU 351 H -0.09 0.25 -0.71 -0.55 8.60 7.49 3jwoA1 GLU 351 HA -0.11 -0.02 0.33 -0.75 4.29 3.74 3jwoA1 GLU 351 HB2 -0.09 0.13 0.09 -0.04 2.09 2.18 3jwoA1 GLU 351 HB3 -0.12 0.15 0.05 -0.04 1.99 2.04 3jwoA1 GLU 351 HG2 -0.11 -0.02 -0.13 -0.04 2.34 2.03 3jwoA1 GLU 351 HG3 -0.08 -0.06 0.03 -0.04 2.34 2.18 3jwoA1 GLN 352 H -0.17 0.30 -0.31 -0.55 8.47 7.74 3jwoA1 GLN 352 HA -0.40 0.01 0.42 -0.75 4.36 3.64 3jwoA1 GLN 352 HB2 -0.53 0.02 0.10 -0.04 2.15 1.70 3jwoA1 GLN 352 HB3 -0.52 0.11 0.13 -0.04 2.02 1.70 3jwoA1 GLN 352 HG2 -1.63 -0.04 -0.07 -0.04 2.40 0.62 3jwoA1 GLN 352 HG3 -1.57 0.00 -0.20 -0.04 2.39 0.58 3jwoA1 GLN 352 HE21 -0.55 -0.03 0.02 -0.04 6.97 6.37 3jwoA1 GLN 352 HE22 -0.84 -0.05 -0.02 -0.04 7.69 6.75 3jwoA1 PHE 353 H 0.01 0.49 -0.38 -0.55 8.34 7.90 3jwoA1 PHE 353 HA -0.05 0.11 0.83 -0.75 4.62 4.76 3jwoA1 PHE 353 HB2 0.03 0.06 0.06 -0.04 3.15 3.26 3jwoA1 PHE 353 HB3 0.01 -0.06 0.10 -0.04 3.06 3.06 3jwoA1 PHE 353 HD2 0.06 0.11 -0.06 -0.04 7.28 7.35 3jwoA1 PHE 353 HE2 0.17 0.03 -0.12 -0.04 7.38 7.43 3jwoA1 PHE 353 HZ 0.40 0.02 -0.07 -0.04 7.32 7.63 3jwoA1 GLY 354 H -0.06 0.20 -0.43 -0.55 8.43 7.59 3jwoA1 GLY 354 HA2 -0.04 -0.06 0.36 -0.51 4.01 3.76 3jwoA1 GLY 354 HA3 -0.00 0.00 0.36 -0.51 4.01 3.86 3jwoA1 ASN 355 H -0.06 0.07 0.08 -0.55 8.53 8.07 3jwoA1 ASN 355 HA -0.15 0.23 0.40 -0.75 4.76 4.48 3jwoA1 ASN 355 HB2 -0.06 -0.04 0.14 -0.04 2.88 2.88 3jwoA1 ASN 355 HB3 -0.10 -0.01 0.14 -0.04 2.79 2.78 3jwoA1 ASN 355 HD21 -0.06 0.01 0.05 -0.04 7.03 6.99 3jwoA1 ASN 355 HD22 -0.05 -0.03 0.05 -0.04 7.74 7.67 3jwoA1 ASN 356 H -0.05 0.44 -0.81 -0.55 8.53 7.56 3jwoA1 ASN 356 HA -0.04 0.16 0.66 -0.75 4.76 4.79 3jwoA1 ASN 356 HB2 -0.01 -0.01 0.15 -0.04 2.88 2.96 3jwoA1 ASN 356 HB3 -0.02 -0.01 -0.20 -0.04 2.79 2.52 3jwoA1 ASN 356 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.92 3jwoA1 ASN 356 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 3jwoA1 LYS 357 H -0.07 0.33 0.10 -0.55 8.42 8.23 3jwoA1 LYS 357 HA 0.01 0.18 0.82 -0.75 4.32 4.57 3jwoA1 LYS 357 HB2 0.02 0.29 0.10 -0.04 1.87 2.25 3jwoA1 LYS 357 HB3 0.02 -0.06 -0.22 -0.04 1.79 1.49 3jwoA1 LYS 357 HG2 0.00 -0.20 -0.13 -0.04 1.46 1.09 3jwoA1 LYS 357 HG3 0.01 -0.04 -0.20 -0.04 1.46 1.19 3jwoA1 LYS 357 HD2 0.06 0.28 0.00 -0.04 1.69 2.00 3jwoA1 LYS 357 HD3 -0.02 -0.02 -0.19 -0.04 1.68 1.40 3jwoA1 LYS 357 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 3jwoA1 LYS 357 HE3 0.02 0.02 -0.00 -0.04 2.99 2.99 3jwoA1 THR 358 H 0.05 0.50 0.15 -0.55 8.28 8.43 3jwoA1 THR 358 HA 0.23 0.13 0.58 -0.75 4.39 4.57 3jwoA1 THR 358 HB 0.06 0.04 0.25 -0.04 4.32 4.64 3jwoA1 THR 358 HG23 0.12 0.04 -0.24 -0.04 1.22 1.10 3jwoA1 ILE 359 H 0.45 0.34 0.20 -0.55 8.25 8.69 3jwoA1 ILE 359 HA 0.18 0.19 0.89 -0.75 4.18 4.69 3jwoA1 ILE 359 HB 0.46 -0.11 0.13 -0.04 1.89 2.32 3jwoA1 ILE 359 HG12 0.25 0.13 -0.07 -0.04 1.49 1.76 3jwoA1 ILE 359 HG13 0.22 0.07 0.00 -0.04 1.21 1.46 3jwoA1 ILE 359 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 3jwoA1 ILE 359 HD13 0.23 0.01 -0.26 -0.04 0.88 0.81 3jwoA1 ILE 360 H 0.05 0.69 0.42 -0.55 8.25 8.86 3jwoA1 ILE 360 HA 0.17 0.17 1.15 -0.75 4.18 4.92 3jwoA1 ILE 360 HB 0.01 -0.02 0.11 -0.04 1.89 1.94 3jwoA1 ILE 360 HG12 0.05 -0.06 -0.09 -0.04 1.49 1.36 3jwoA1 ILE 360 HG13 0.06 -0.01 -0.35 -0.04 1.21 0.88 3jwoA1 ILE 360 HG23 0.07 0.04 -0.07 -0.04 0.93 0.92 3jwoA1 ILE 360 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 3jwoA1 PHE 361 H 0.40 0.55 0.33 -0.55 8.34 9.06 3jwoA1 PHE 361 HA 0.28 0.31 1.12 -0.75 4.62 5.57 3jwoA1 PHE 361 HB2 0.38 -0.21 0.10 -0.04 3.15 3.38 3jwoA1 PHE 361 HB3 0.47 0.06 0.05 -0.04 3.06 3.60 3jwoA1 PHE 361 HD2 0.54 0.03 -0.08 -0.04 7.28 7.73 3jwoA1 PHE 361 HE2 -0.11 -0.01 -0.14 -0.04 7.38 7.08 3jwoA1 PHE 361 HZ -0.16 -0.05 -0.15 -0.04 7.32 6.92 3jwoA1 LYS 362 H 0.28 0.59 0.38 -0.55 8.42 9.12 3jwoA1 LYS 362 HA 0.21 0.26 0.95 -0.75 4.32 4.99 3jwoA1 LYS 362 HB2 0.08 -0.04 -0.07 -0.04 1.87 1.80 3jwoA1 LYS 362 HB3 0.09 -0.01 0.10 -0.04 1.79 1.93 3jwoA1 LYS 362 HG2 0.10 0.06 0.04 -0.04 1.46 1.62 3jwoA1 LYS 362 HG3 0.09 -0.06 -0.44 -0.04 1.46 1.00 3jwoA1 LYS 362 HD2 0.02 -0.03 -0.09 -0.04 1.69 1.56 3jwoA1 LYS 362 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 3jwoA1 LYS 362 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 3jwoA1 LYS 362 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 3jwoA1 GLN 363 H 0.14 0.05 0.20 -0.55 8.47 8.31 3jwoA1 GLN 363 HA 0.21 0.02 0.51 -0.75 4.36 4.34 3jwoA1 GLN 363 HB2 0.13 -0.08 0.14 -0.04 2.15 2.30 3jwoA1 GLN 363 HB3 0.14 -0.02 0.16 -0.04 2.02 2.26 3jwoA1 GLN 363 HG2 0.08 -0.07 0.05 -0.04 2.40 2.42 3jwoA1 GLN 363 HG3 0.07 0.34 -0.24 -0.04 2.39 2.52 3jwoA1 GLN 363 HE21 0.05 -0.05 -0.01 -0.04 6.97 6.92 3jwoA1 GLN 363 HE22 0.05 0.08 -0.03 -0.04 7.69 7.74 3jwoA1 SER 364 H 0.10 0.07 0.20 -0.55 8.46 8.28 3jwoA1 SER 364 HA 0.02 0.13 0.45 -0.75 4.49 4.33 3jwoA1 SER 364 HB2 0.06 0.16 0.13 -0.04 3.95 4.25 3jwoA1 SER 364 HB3 0.08 0.01 0.19 -0.04 3.93 4.16 3jwoA1 SER 365 H 0.01 0.18 0.16 -0.55 8.46 8.27 3jwoA1 SER 365 HA 0.02 0.13 0.44 -0.75 4.49 4.32 3jwoA1 SER 365 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 3jwoA1 SER 365 HB3 -0.00 0.02 0.06 -0.04 3.93 3.97 3jwoA1 GLY 366 H 0.03 -0.02 -0.56 -0.55 8.43 7.34 3jwoA1 GLY 366 HA2 0.02 -0.01 0.21 -0.51 4.01 3.73 3jwoA1 GLY 366 HA3 0.01 0.22 0.82 -0.51 4.01 4.55 3jwoA1 GLY 367 H 0.01 0.26 0.12 -0.55 8.43 8.27 3jwoA1 GLY 367 HA2 -0.00 0.05 0.26 -0.51 4.01 3.81 3jwoA1 GLY 367 HA3 0.01 0.13 0.73 -0.51 4.01 4.36 3jwoA1 ASP 368 H -0.01 0.15 0.13 -0.55 8.40 8.12 3jwoA1 ASP 368 HA -0.02 0.26 0.81 -0.75 4.63 4.93 3jwoA1 ASP 368 HB2 -0.05 -0.02 0.08 -0.04 2.71 2.68 3jwoA1 ASP 368 HB3 -0.07 -0.00 0.12 -0.04 2.70 2.71 3jwoA1 PRO 369 HA 0.10 0.08 0.34 -0.51 4.44 4.45 3jwoA1 PRO 369 HB2 0.12 0.05 -0.01 -0.04 2.28 2.40 3jwoA1 PRO 369 HB3 -0.05 0.09 0.06 -0.04 2.02 2.08 3jwoA1 PRO 369 HG2 -0.10 0.09 0.09 -0.04 2.03 2.07 3jwoA1 PRO 369 HG3 -0.05 0.09 0.09 -0.04 2.03 2.12 3jwoA1 PRO 369 HD2 -0.05 0.07 0.22 -0.04 3.68 3.88 3jwoA1 PRO 369 HD3 -0.03 0.20 0.26 -0.04 3.65 4.04 3jwoA1 GLU 370 H -0.07 0.07 -0.31 -0.55 8.60 7.75 3jwoA1 GLU 370 HA -0.18 0.13 0.39 -0.75 4.29 3.87 3jwoA1 GLU 370 HB2 -0.39 -0.03 -0.06 -0.04 2.09 1.57 3jwoA1 GLU 370 HB3 -0.77 0.05 -0.00 -0.04 1.99 1.22 3jwoA1 GLU 370 HG2 -1.80 0.12 -0.03 -0.04 2.34 0.59 3jwoA1 GLU 370 HG3 -1.65 0.04 -0.05 -0.04 2.34 0.64 3jwoA1 ILE 371 H 0.02 0.31 -0.48 -0.55 8.25 7.55 3jwoA1 ILE 371 HA 0.09 0.17 0.71 -0.75 4.18 4.40 3jwoA1 ILE 371 HB 0.02 -0.05 0.08 -0.04 1.89 1.90 3jwoA1 ILE 371 HG12 -0.02 -0.15 -0.12 -0.04 1.49 1.16 3jwoA1 ILE 371 HG13 0.00 0.01 0.00 -0.04 1.21 1.18 3jwoA1 ILE 371 HG23 0.03 0.01 -0.19 -0.04 0.93 0.74 3jwoA1 ILE 371 HD13 0.03 0.09 -0.22 -0.04 0.88 0.74 3jwoA1 VAL 372 H 0.07 0.51 0.01 -0.55 8.24 8.28 3jwoA1 VAL 372 HA 0.08 0.00 0.20 -0.75 4.13 3.66 3jwoA1 VAL 372 HB 0.09 0.01 -0.11 -0.04 2.12 2.07 3jwoA1 VAL 372 HG13 0.07 -0.01 -0.11 -0.04 0.97 0.88 3jwoA1 VAL 372 HG23 0.04 0.05 -0.36 -0.04 0.95 0.63 3jwoA1 THR 373 H 0.18 0.32 -0.27 -0.55 8.28 7.96 3jwoA1 THR 373 HA 0.20 0.11 0.91 -0.75 4.39 4.85 3jwoA1 THR 373 HB 0.24 0.19 -0.30 -0.04 4.32 4.41 3jwoA1 THR 373 HG23 0.18 -0.03 -0.26 -0.04 1.22 1.06 3jwoA1 HIS 374 H 0.31 0.48 0.12 -0.55 8.41 8.77 3jwoA1 HIS 374 HA 0.19 0.13 0.46 -0.75 4.63 4.66 3jwoA1 HIS 374 HB2 0.15 -0.03 0.06 -0.04 3.26 3.40 3jwoA1 HIS 374 HB3 0.16 -0.03 0.13 -0.04 3.20 3.42 3jwoA1 HIS 374 HD2 -0.08 -0.05 -0.08 -0.04 6.97 6.72 3jwoA1 HIS 374 HE1 -0.11 0.03 -0.06 -0.04 7.75 7.56 3jwoA1 TRP 375 H 0.39 0.45 0.21 -0.55 7.97 8.48 3jwoA1 TRP 375 HA -0.28 0.34 0.67 -0.75 4.62 4.59 3jwoA1 TRP 375 HB2 -0.21 -0.02 0.11 -0.04 3.23 3.07 3jwoA1 TRP 375 HB3 -0.03 0.08 0.20 -0.04 3.23 3.44 3jwoA1 TRP 375 HD1 -1.46 0.13 -0.16 -0.04 7.22 5.69 3jwoA1 TRP 375 HE1 0.01 -0.02 -0.12 -0.04 10.20 10.03 3jwoA1 TRP 375 HE3 -0.00 0.04 -0.14 -0.04 7.59 7.45 3jwoA1 TRP 375 HZ2 0.12 0.02 -0.08 -0.04 7.44 7.46 3jwoA1 TRP 375 HZ3 -0.05 -0.02 -0.13 -0.04 7.13 6.89 3jwoA1 TRP 375 HH2 0.35 -0.06 -0.07 -0.04 7.19 7.36 3jwoA1 PHE 376 H -0.76 0.42 0.34 -0.55 8.34 7.78 3jwoA1 PHE 376 HA -0.67 0.13 0.64 -0.75 4.62 3.96 3jwoA1 PHE 376 HB2 -0.23 0.02 0.11 -0.04 3.15 3.02 3jwoA1 PHE 376 HB3 -0.29 0.14 -0.30 -0.04 3.06 2.57 3jwoA1 PHE 376 HD2 -0.64 0.31 -0.30 -0.04 7.28 6.61 3jwoA1 PHE 376 HE2 -0.41 -0.04 -0.18 -0.04 7.38 6.71 3jwoA1 PHE 376 HZ -0.43 -0.06 -0.12 -0.04 7.32 6.67 3jwoA1 ASN 377 H -0.19 0.30 0.24 -0.55 8.53 8.33 3jwoA1 ASN 377 HA -0.46 0.19 0.77 -0.75 4.76 4.51 3jwoA1 ASN 377 HB2 -0.26 0.02 0.04 -0.04 2.88 2.64 3jwoA1 ASN 377 HB3 -0.00 0.01 0.12 -0.04 2.79 2.88 3jwoA1 ASN 377 HD21 -1.28 -0.01 -0.13 -0.04 7.03 5.57 3jwoA1 ASN 377 HD22 -1.24 0.06 -0.13 -0.04 7.74 6.38 3jwoA1 CYS 378 H -0.28 0.43 0.08 -0.55 8.50 8.18 3jwoA1 CYS 378 HA -0.08 0.10 0.62 -0.75 4.58 4.47 3jwoA1 CYS 378 HB2 -0.04 0.12 -0.20 -0.04 2.97 2.81 3jwoA1 CYS 378 HB3 -1.12 0.03 -0.01 -0.04 2.97 1.82 3jwoA1 GLY 379 H 0.01 0.27 0.16 -0.55 8.43 8.32 3jwoA1 GLY 379 HA2 0.02 0.02 0.39 -0.51 4.01 3.92 3jwoA1 GLY 379 HA3 -0.01 0.16 0.66 -0.51 4.01 4.31 3jwoA1 GLY 380 H -0.21 0.04 0.00 -0.55 8.43 7.72 3jwoA1 GLY 380 HA2 -0.57 0.02 0.32 -0.51 4.01 3.26 3jwoA1 GLY 380 HA3 -0.21 0.22 0.64 -0.51 4.01 4.15 3jwoA1 GLU 381 H -0.11 0.15 -0.66 -0.55 8.60 7.44 3jwoA1 GLU 381 HA -0.15 0.22 0.76 -0.75 4.29 4.36 3jwoA1 GLU 381 HB2 0.27 0.02 -0.06 -0.04 2.09 2.28 3jwoA1 GLU 381 HB3 -0.06 0.01 -0.02 -0.04 1.99 1.88 3jwoA1 GLU 381 HG2 0.01 0.07 -0.14 -0.04 2.34 2.25 3jwoA1 GLU 381 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 3jwoA1 PHE 382 H 0.20 0.24 0.16 -0.55 8.34 8.39 3jwoA1 PHE 382 HA -0.08 0.13 0.74 -0.75 4.62 4.65 3jwoA1 PHE 382 HB2 0.33 0.06 0.15 -0.04 3.15 3.65 3jwoA1 PHE 382 HB3 0.52 0.01 -0.06 -0.04 3.06 3.49 3jwoA1 PHE 382 HD2 0.03 0.03 -0.03 -0.04 7.28 7.26 3jwoA1 PHE 382 HE2 -0.30 0.01 -0.06 -0.04 7.38 7.00 3jwoA1 PHE 382 HZ -0.02 0.02 -0.06 -0.04 7.32 7.21 3jwoA1 PHE 383 H -0.26 0.69 0.34 -0.55 8.34 8.57 3jwoA1 PHE 383 HA -0.01 0.14 0.67 -0.75 4.62 4.66 3jwoA1 PHE 383 HB2 -1.80 0.12 0.07 -0.04 3.15 1.50 3jwoA1 PHE 383 HB3 -0.34 -0.06 -0.15 -0.04 3.06 2.47 3jwoA1 PHE 383 HD2 -0.21 -0.02 -0.26 -0.04 7.28 6.75 3jwoA1 PHE 383 HE2 -0.09 0.01 -0.17 -0.04 7.38 7.10 3jwoA1 PHE 383 HZ -0.05 0.01 -0.08 -0.04 7.32 7.15 3jwoA1 TYR 384 H 0.30 0.40 0.09 -0.55 8.29 8.52 3jwoA1 TYR 384 HA 0.23 0.16 0.66 -0.75 4.56 4.85 3jwoA1 TYR 384 HB2 0.08 0.10 0.14 -0.04 3.06 3.34 3jwoA1 TYR 384 HB3 0.12 -0.02 -0.09 -0.04 2.98 2.95 3jwoA1 TYR 384 HD2 0.11 0.13 -0.28 -0.04 7.15 7.07 3jwoA1 TYR 384 HE2 0.02 -0.09 -0.25 -0.04 6.85 6.49 3jwoA1 CYS 385 H 0.22 0.35 -0.15 -0.55 8.50 8.37 3jwoA1 CYS 385 HA 0.18 0.28 0.88 -0.75 4.58 5.17 3jwoA1 CYS 385 HB2 0.24 0.00 -0.01 -0.04 2.97 3.16 3jwoA1 CYS 385 HB3 0.17 0.06 -0.19 -0.04 2.97 2.97 3jwoA1 ASN 386 H 0.13 0.76 0.28 -0.55 8.53 9.15 3jwoA1 ASN 386 HA 0.14 0.04 0.62 -0.75 4.76 4.80 3jwoA1 ASN 386 HB2 0.09 0.09 0.18 -0.04 2.88 3.19 3jwoA1 ASN 386 HB3 0.08 0.05 0.27 -0.04 2.79 3.14 3jwoA1 ASN 386 HD21 0.06 -0.01 0.04 -0.04 7.03 7.08 3jwoA1 ASN 386 HD22 0.06 0.08 0.08 -0.04 7.74 7.91 3jwoA1 SER 387 H 0.16 0.22 0.25 -0.55 8.46 8.54 3jwoA1 SER 387 HA 0.03 0.21 0.82 -0.75 4.49 4.80 3jwoA1 SER 387 HB2 0.26 -0.01 0.13 -0.04 3.95 4.29 3jwoA1 SER 387 HB3 0.23 0.05 -0.03 -0.04 3.93 4.15 3jwoA1 THR 388 H 0.10 0.13 -0.05 -0.55 8.28 7.91 3jwoA1 THR 388 HA 0.20 0.13 0.31 -0.75 4.39 4.27 3jwoA1 THR 388 HB 0.07 0.00 0.05 -0.04 4.32 4.40 3jwoA1 THR 388 HG23 0.09 0.03 -0.07 -0.04 1.22 1.23 3jwoA1 GLN 389 H 0.02 0.10 -0.25 -0.55 8.47 7.79 3jwoA1 GLN 389 HA 0.02 0.13 0.34 -0.75 4.36 4.09 3jwoA1 GLN 389 HB2 -0.06 0.01 -0.10 -0.04 2.15 1.96 3jwoA1 GLN 389 HB3 -0.02 -0.00 0.02 -0.04 2.02 1.98 3jwoA1 GLN 389 HG2 0.01 0.03 -0.00 -0.04 2.40 2.40 3jwoA1 GLN 389 HG3 0.01 -0.09 0.01 -0.04 2.39 2.29 3jwoA1 GLN 389 HE21 0.01 0.30 0.21 -0.04 6.97 7.45 3jwoA1 GLN 389 HE22 0.02 -0.10 0.09 -0.04 7.69 7.66 3jwoA1 LEU 390 H -0.15 0.14 -0.56 -0.55 8.37 7.25 3jwoA1 LEU 390 HA -0.24 0.05 0.49 -0.75 4.35 3.89 3jwoA1 LEU 390 HB2 -0.80 0.26 0.12 -0.04 1.64 1.18 3jwoA1 LEU 390 HB3 -1.10 -0.01 -0.06 -0.04 1.64 0.43 3jwoA1 LEU 390 HG -0.47 -0.08 -0.07 -0.04 1.64 0.97 3jwoA1 LEU 390 HD13 -0.61 -0.00 -0.05 -0.04 0.93 0.23 3jwoA1 LEU 390 HD23 -1.68 -0.00 -0.09 -0.04 0.89 -0.92 3jwoA1 PHE 391 H 0.05 0.29 -0.22 -0.55 8.34 7.91 3jwoA1 PHE 391 HA 0.25 0.13 0.63 -0.75 4.62 4.87 3jwoA1 PHE 391 HB2 0.18 -0.03 -0.06 -0.04 3.15 3.19 3jwoA1 PHE 391 HB3 0.30 0.05 0.02 -0.04 3.06 3.39 3jwoA1 PHE 391 HD2 0.12 0.03 -0.06 -0.04 7.28 7.32 3jwoA1 PHE 391 HE2 0.15 -0.03 -0.06 -0.04 7.38 7.40 3jwoA1 PHE 391 HZ 0.18 -0.00 -0.08 -0.04 7.32 7.38 3jwoA1 ASN 392 H 0.20 0.26 -0.48 -0.55 8.53 7.96 3jwoA1 ASN 392 HA 0.19 0.29 0.70 -0.75 4.76 5.18 3jwoA1 ASN 392 HB2 0.12 0.13 -0.07 -0.04 2.88 3.02 3jwoA1 ASN 392 HB3 0.08 -0.04 0.12 -0.04 2.79 2.92 3jwoA1 ASN 392 HD21 0.04 -0.04 0.02 -0.04 7.03 7.01 3jwoA1 ASN 392 HD22 0.06 -0.03 -0.01 -0.04 7.74 7.71 3jwoA1 SER 393 H 0.33 0.27 0.10 -0.55 8.46 8.61 3jwoA1 SER 393 HA -0.11 0.18 0.96 -0.75 4.49 4.76 3jwoA1 SER 393 HB2 0.72 -0.03 -0.00 -0.04 3.95 4.59 3jwoA1 SER 393 HB3 -0.43 -0.01 0.05 -0.04 3.93 3.50 3jwoA1 THR 394 H -0.51 0.21 0.18 -0.55 8.28 7.61 3jwoA1 THR 394 HA -0.04 0.22 0.93 -0.75 4.39 4.74 3jwoA1 THR 394 HB -0.15 -0.05 0.08 -0.04 4.32 4.16 3jwoA1 THR 394 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 3jwoA1 TRP 395 H 0.22 0.78 0.28 -0.55 7.97 8.71 3jwoA1 TRP 395 HA -0.10 0.15 0.99 -0.75 4.62 4.90 3jwoA1 TRP 395 HB2 0.07 0.04 0.12 -0.04 3.23 3.42 3jwoA1 TRP 395 HB3 -0.52 -0.03 0.08 -0.04 3.23 2.72 3jwoA1 TRP 395 HD1 0.25 0.22 -0.13 -0.04 7.22 7.51 3jwoA1 TRP 395 HE1 0.47 0.00 -0.13 -0.04 10.20 10.50 3jwoA1 TRP 395 HE3 -0.23 -0.02 0.03 -0.04 7.59 7.33 3jwoA1 TRP 395 HZ2 -0.07 0.04 -0.02 -0.04 7.44 7.34 3jwoA1 TRP 395 HZ3 -0.10 -0.02 -0.02 -0.04 7.13 6.96 3jwoA1 TRP 395 HH2 -0.08 0.00 -0.01 -0.04 7.19 7.07 3jwoA1 PHE 396 H -0.11 0.17 0.19 -0.55 8.34 8.03 3jwoA1 PHE 396 HA 0.11 0.04 0.34 -0.75 4.62 4.36 3jwoA1 PHE 396 HB2 0.12 0.12 0.11 -0.04 3.15 3.45 3jwoA1 PHE 396 HB3 0.08 0.04 0.12 -0.04 3.06 3.26 3jwoA1 PHE 396 HD2 0.13 -0.02 -0.08 -0.04 7.28 7.26 3jwoA1 PHE 396 HE2 0.02 -0.02 -0.18 -0.04 7.38 7.16 3jwoA1 PHE 396 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.13 3jwoA1 ASN 397 H 0.08 -0.05 -0.63 -0.55 8.53 7.38 3jwoA1 ASN 397 HA 0.09 0.23 0.63 -0.75 4.76 4.95 3jwoA1 ASN 397 HB2 0.05 0.04 -0.21 -0.04 2.88 2.71 3jwoA1 ASN 397 HB3 -0.01 -0.04 -0.18 -0.04 2.79 2.52 3jwoA1 ASN 397 HD21 0.01 0.03 -0.08 -0.04 7.03 6.95 3jwoA1 ASN 397 HD22 -0.01 -0.02 -0.11 -0.04 7.74 7.56 3jwoA1 SER 398 H 0.03 0.23 0.02 -0.55 8.46 8.19 3jwoA1 SER 398 HA 0.01 -0.92 0.57 -0.75 4.49 3.40 3jwoA1 SER 398 HB2 0.02 0.20 -0.01 -0.04 3.95 4.12 3jwoA1 SER 398 HB3 0.04 0.05 -0.23 -0.04 3.93 3.75 3jwoA1 THR 399 H -0.00 0.07 0.01 -0.55 8.28 7.81 3jwoA1 THR 399 HA -0.01 0.12 0.12 -0.75 4.39 3.87 3jwoA1 THR 399 HB -0.03 0.07 -0.03 -0.04 4.32 4.30 3jwoA1 THR 399 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.15 3jwoA1 GLU 409 HA 0.00 -0.02 0.30 -0.75 4.29 3.82 3jwoA1 GLU 409 HB2 0.00 0.02 0.04 -0.04 2.09 2.11 3jwoA1 GLU 409 HB3 0.00 -0.04 0.06 -0.04 1.99 1.97 3jwoA1 GLU 409 HG2 0.00 -0.04 -0.72 -0.04 2.34 1.54 3jwoA1 GLU 409 HG3 0.00 0.05 -0.30 -0.04 2.34 2.04 3jwoA1 GLY 410 H 0.00 -0.02 0.07 -0.55 8.43 7.93 3jwoA1 GLY 410 HA2 0.01 0.04 0.31 -0.51 4.01 3.85 3jwoA1 GLY 410 HA3 0.01 0.14 0.35 -0.51 4.01 4.00 3jwoA1 SER 411 H 0.01 0.07 0.12 -0.55 8.46 8.11 3jwoA1 SER 411 HA 0.00 0.06 0.36 -0.75 4.49 4.16 3jwoA1 SER 411 HB2 0.00 0.07 0.11 -0.04 3.95 4.09 3jwoA1 SER 411 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 3jwoA1 ASP 412 H 0.00 0.13 0.19 -0.55 8.40 8.18 3jwoA1 ASP 412 HA 0.01 0.19 0.82 -0.75 4.63 4.90 3jwoA1 ASP 412 HB2 0.01 0.00 0.10 -0.04 2.71 2.78 3jwoA1 ASP 412 HB3 0.01 -0.02 0.14 -0.04 2.70 2.78 3jwoA1 THR 413 H 0.00 0.08 -0.10 -0.55 8.28 7.72 3jwoA1 THR 413 HA 0.01 -0.07 0.57 -0.75 4.39 4.14 3jwoA1 THR 413 HB 0.01 0.01 -0.09 -0.04 4.32 4.21 3jwoA1 THR 413 HG23 0.01 -0.05 -0.29 -0.04 1.22 0.85 3jwoA1 ILE 414 H -0.02 0.31 0.15 -0.55 8.25 8.14 3jwoA1 ILE 414 HA -0.03 -0.02 0.41 -0.75 4.18 3.79 3jwoA1 ILE 414 HB -0.13 0.08 0.11 -0.04 1.89 1.91 3jwoA1 ILE 414 HG12 -0.03 0.01 -0.01 -0.04 1.49 1.42 3jwoA1 ILE 414 HG13 -0.01 -0.13 0.03 -0.04 1.21 1.05 3jwoA1 ILE 414 HG23 -0.14 0.00 -0.28 -0.04 0.93 0.47 3jwoA1 ILE 414 HD13 -0.09 0.02 -0.12 -0.04 0.88 0.66 3jwoA1 THR 415 H -0.01 0.13 0.23 -0.55 8.28 8.08 3jwoA1 THR 415 HA 0.05 0.28 1.00 -0.75 4.39 4.97 3jwoA1 THR 415 HB -0.01 -0.03 0.14 -0.04 4.32 4.38 3jwoA1 THR 415 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 3jwoA1 LEU 416 H 0.06 0.62 0.31 -0.55 8.37 8.81 3jwoA1 LEU 416 HA 0.03 0.17 0.85 -0.75 4.35 4.64 3jwoA1 LEU 416 HB2 0.06 -0.12 0.09 -0.04 1.64 1.63 3jwoA1 LEU 416 HB3 0.06 0.26 0.02 -0.04 1.64 1.93 3jwoA1 LEU 416 HG -0.07 0.07 -0.16 -0.04 1.64 1.44 3jwoA1 LEU 416 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.65 3jwoA1 LEU 416 HD23 -0.09 0.04 -0.13 -0.04 0.89 0.66 3jwoA1 PRO 417 HA 0.09 0.19 0.67 -0.51 4.44 4.88 3jwoA1 PRO 417 HB2 0.07 -0.07 0.21 -0.04 2.28 2.45 3jwoA1 PRO 417 HB3 0.05 0.08 0.15 -0.04 2.02 2.27 3jwoA1 PRO 417 HG2 0.04 -0.02 0.16 -0.04 2.03 2.17 3jwoA1 PRO 417 HG3 0.04 0.07 0.13 -0.04 2.03 2.23 3jwoA1 PRO 417 HD2 0.05 0.04 0.32 -0.04 3.68 4.05 3jwoA1 PRO 417 HD3 0.04 0.34 0.40 -0.04 3.65 4.38 3jwoA1 CYS 418 H 0.11 0.67 0.21 -0.55 8.50 8.94 3jwoA1 CYS 418 HA 0.13 0.31 0.98 -0.75 4.58 5.25 3jwoA1 CYS 418 HB2 0.15 -0.09 -0.34 -0.04 2.97 2.66 3jwoA1 CYS 418 HB3 0.19 -0.09 -0.15 -0.04 2.97 2.88 3jwoA1 ARG 419 H 0.08 0.15 0.07 -0.55 8.46 8.21 3jwoA1 ARG 419 HA -0.07 0.02 0.57 -0.75 4.34 4.11 3jwoA1 ARG 419 HB2 -0.03 0.03 0.13 -0.04 1.90 1.99 3jwoA1 ARG 419 HB3 0.01 0.11 -0.22 -0.04 1.80 1.67 3jwoA1 ARG 419 HG2 0.06 0.02 0.06 -0.04 1.67 1.77 3jwoA1 ARG 419 HG3 -0.04 0.10 -0.13 -0.04 1.67 1.55 3jwoA1 ARG 419 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 3jwoA1 ARG 419 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.10 3jwoA1 ILE 420 H -0.22 0.11 0.14 -0.55 8.25 7.73 3jwoA1 ILE 420 HA -0.17 0.36 0.67 -0.75 4.18 4.29 3jwoA1 ILE 420 HB -0.15 -0.02 0.06 -0.04 1.89 1.74 3jwoA1 ILE 420 HG12 -0.38 0.00 -0.02 -0.04 1.49 1.05 3jwoA1 ILE 420 HG13 -1.18 0.01 -0.13 -0.04 1.21 -0.12 3jwoA1 ILE 420 HG23 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3jwoA1 ILE 420 HD13 -0.41 -0.04 0.06 -0.04 0.88 0.46 3jwoA1 LYS 421 H 0.19 0.39 0.26 -0.55 8.42 8.70 3jwoA1 LYS 421 HA -0.01 0.09 0.65 -0.75 4.32 4.29 3jwoA1 LYS 421 HB2 -0.00 -0.00 -0.03 -0.04 1.87 1.79 3jwoA1 LYS 421 HB3 -0.10 -0.00 -0.03 -0.04 1.79 1.61 3jwoA1 LYS 421 HG2 -0.18 -0.01 0.09 -0.04 1.46 1.33 3jwoA1 LYS 421 HG3 -0.28 0.13 -0.37 -0.04 1.46 0.89 3jwoA1 LYS 421 HD2 -0.44 -0.02 -0.02 -0.04 1.69 1.16 3jwoA1 LYS 421 HD3 -1.50 -0.05 -0.07 -0.04 1.68 0.02 3jwoA1 LYS 421 HE2 -0.26 0.22 0.07 -0.04 2.99 2.98 3jwoA1 LYS 421 HE3 -0.21 -0.07 0.07 -0.04 2.99 2.74 3jwoA1 GLN 422 H 0.03 0.13 0.14 -0.55 8.47 8.23 3jwoA1 GLN 422 HA 0.19 0.18 0.68 -0.75 4.36 4.66 3jwoA1 GLN 422 HB2 0.04 -0.07 0.13 -0.04 2.15 2.21 3jwoA1 GLN 422 HB3 0.08 0.11 0.13 -0.04 2.02 2.30 3jwoA1 GLN 422 HG2 0.05 0.00 -0.08 -0.04 2.40 2.33 3jwoA1 GLN 422 HG3 0.09 0.19 -0.22 -0.04 2.39 2.42 3jwoA1 GLN 422 HE21 0.00 0.00 -0.14 -0.04 6.97 6.80 3jwoA1 GLN 422 HE22 0.05 0.10 -0.17 -0.04 7.69 7.63 3jwoA1 ILE 423 H 0.01 0.04 0.02 -0.55 8.25 7.77 3jwoA1 ILE 423 HA 0.02 0.30 1.02 -0.75 4.18 4.76 3jwoA1 ILE 423 HB -0.04 -0.03 0.16 -0.04 1.89 1.94 3jwoA1 ILE 423 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.38 3jwoA1 ILE 423 HG13 -0.01 -0.09 -0.02 -0.04 1.21 1.06 3jwoA1 ILE 423 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.70 3jwoA1 ILE 423 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 3jwoA1 ILE 424 H 0.02 0.78 0.37 -0.55 8.25 8.87 3jwoA1 ILE 424 HA -0.04 0.13 1.02 -0.75 4.18 4.53 3jwoA1 ILE 424 HB -0.07 -0.03 0.04 -0.04 1.89 1.79 3jwoA1 ILE 424 HG12 0.07 0.08 -0.00 -0.04 1.49 1.60 3jwoA1 ILE 424 HG13 -0.05 0.05 -0.54 -0.04 1.21 0.64 3jwoA1 ILE 424 HG23 0.02 0.01 -0.34 -0.04 0.93 0.58 3jwoA1 ILE 424 HD13 -0.68 -0.01 -0.09 -0.04 0.88 0.05 3jwoA1 ASN 425 H -0.16 0.05 0.16 -0.55 8.53 8.04 3jwoA1 ASN 425 HA -0.08 0.15 0.87 -0.75 4.76 4.94 3jwoA1 ASN 425 HB2 -0.23 -0.09 0.10 -0.04 2.88 2.61 3jwoA1 ASN 425 HB3 -0.12 0.14 0.10 -0.04 2.79 2.86 3jwoA1 ASN 425 HD21 -0.08 0.02 0.06 -0.04 7.03 6.99 3jwoA1 ASN 425 HD22 -0.13 -0.12 0.07 -0.04 7.74 7.52 3jwoA1 MET 426 H -0.07 0.62 0.35 -0.55 8.47 8.83 3jwoA1 MET 426 HA -0.00 0.06 0.60 -0.75 4.52 4.42 3jwoA1 MET 426 HB2 -0.07 0.11 -0.02 -0.04 2.15 2.13 3jwoA1 MET 426 HB3 -0.16 -0.20 -0.06 -0.04 2.03 1.57 3jwoA1 MET 426 HG2 -0.03 -0.01 -0.13 -0.04 2.63 2.42 3jwoA1 MET 426 HG3 -0.03 -0.01 -0.38 -0.04 2.56 2.10 3jwoA1 MET 426 HE3 -0.13 -0.06 -0.13 -0.04 2.10 1.75 3jwoA1 TRP 427 H -0.10 0.06 0.16 -0.55 7.97 7.54 3jwoA1 TRP 427 HA -0.03 0.20 0.81 -0.75 4.62 4.85 3jwoA1 TRP 427 HB2 0.05 0.00 0.09 -0.04 3.23 3.32 3jwoA1 TRP 427 HB3 0.14 0.03 0.01 -0.04 3.23 3.37 3jwoA1 TRP 427 HD1 0.24 0.05 0.02 -0.04 7.22 7.48 3jwoA1 TRP 427 HE1 -2.40 0.04 -0.00 -0.04 10.20 7.79 3jwoA1 TRP 427 HE3 0.10 -0.02 -0.24 -0.04 7.59 7.38 3jwoA1 TRP 427 HZ2 -1.70 0.08 -0.09 -0.04 7.44 5.68 3jwoA1 TRP 427 HZ3 0.03 -0.02 -0.06 -0.04 7.13 7.04 3jwoA1 TRP 427 HH2 -0.19 -0.03 -0.28 -0.04 7.19 6.64 3jwoA1 GLN 428 H -1.07 -0.02 0.06 -0.55 8.47 6.89 3jwoA1 GLN 428 HA -0.83 0.03 0.42 -0.75 4.36 3.23 3jwoA1 GLN 428 HB2 -0.44 -0.08 0.09 -0.04 2.15 1.67 3jwoA1 GLN 428 HB3 -0.42 0.05 -0.04 -0.04 2.02 1.57 3jwoA1 GLN 428 HG2 -0.55 0.08 0.01 -0.04 2.40 1.91 3jwoA1 GLN 428 HG3 -1.80 -0.02 0.06 -0.04 2.39 0.59 3jwoA1 GLN 428 HE21 0.14 0.06 -0.03 -0.04 6.97 7.10 3jwoA1 GLN 428 HE22 -0.08 0.06 -0.04 -0.04 7.69 7.59 3jwoA1 LYS 429 H -0.20 0.07 -0.15 -0.55 8.42 7.59 3jwoA1 LYS 429 HA -0.03 0.21 0.58 -0.75 4.32 4.33 3jwoA1 LYS 429 HB2 -0.04 -0.14 0.16 -0.04 1.87 1.81 3jwoA1 LYS 429 HB3 -0.06 0.05 -0.07 -0.04 1.79 1.67 3jwoA1 LYS 429 HG2 -0.11 -0.09 -0.13 -0.04 1.46 1.09 3jwoA1 LYS 429 HG3 -0.07 0.14 -0.28 -0.04 1.46 1.21 3jwoA1 LYS 429 HD2 -0.04 0.01 -0.03 -0.04 1.69 1.59 3jwoA1 LYS 429 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 3jwoA1 LYS 429 HE2 -0.06 -0.02 -0.10 -0.04 2.99 2.77 3jwoA1 LYS 429 HE3 -0.05 0.03 -0.10 -0.04 2.99 2.83 3jwoA1 VAL 430 H -0.03 0.11 0.11 -0.55 8.24 7.88 3jwoA1 VAL 430 HA -0.03 0.16 0.66 -0.75 4.13 4.16 3jwoA1 VAL 430 HB -0.02 -0.03 0.14 -0.04 2.12 2.16 3jwoA1 VAL 430 HG13 -0.02 0.00 -0.01 -0.04 0.97 0.90 3jwoA1 VAL 430 HG23 -0.01 0.01 0.03 -0.04 0.95 0.94 3jwoA1 GLY 431 H -0.04 0.20 0.31 -0.55 8.43 8.35 3jwoA1 GLY 431 HA2 -0.04 -0.05 0.45 -0.51 4.01 3.85 3jwoA1 GLY 431 HA3 -0.04 0.28 0.77 -0.51 4.01 4.50 3jwoA1 LYS 432 H -0.04 0.39 0.38 -0.55 8.42 8.59 3jwoA1 LYS 432 HA -0.05 0.22 1.13 -0.75 4.32 4.87 3jwoA1 LYS 432 HB2 -0.04 -0.06 0.06 -0.04 1.87 1.79 3jwoA1 LYS 432 HB3 -0.05 0.04 0.04 -0.04 1.79 1.77 3jwoA1 LYS 432 HG2 -0.06 0.02 -0.11 -0.04 1.46 1.28 3jwoA1 LYS 432 HG3 -0.05 -0.09 -0.20 -0.04 1.46 1.08 3jwoA1 LYS 432 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.54 3jwoA1 LYS 432 HD3 -0.05 0.02 -0.10 -0.04 1.68 1.51 3jwoA1 LYS 432 HE2 -0.04 -0.03 -0.06 -0.04 2.99 2.82 3jwoA1 LYS 432 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 3jwoA1 ALA 433 H -0.04 0.64 0.36 -0.55 8.40 8.81 3jwoA1 ALA 433 HA -0.11 0.21 0.78 -0.75 4.34 4.46 3jwoA1 ALA 433 HB3 -0.12 0.01 0.01 -0.04 1.41 1.27 3jwoA1 MET 434 H -0.19 0.37 0.36 -0.55 8.47 8.46 3jwoA1 MET 434 HA -0.02 0.46 1.27 -0.75 4.52 5.48 3jwoA1 MET 434 HB2 -0.05 -0.07 -0.01 -0.04 2.15 1.98 3jwoA1 MET 434 HB3 -0.07 -0.08 0.13 -0.04 2.03 1.97 3jwoA1 MET 434 HG2 -0.01 0.08 -0.16 -0.04 2.63 2.51 3jwoA1 MET 434 HG3 0.02 0.02 -0.10 -0.04 2.56 2.45 3jwoA1 MET 434 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 3jwoA1 TYR 435 H 0.19 0.64 0.43 -0.55 8.29 9.00 3jwoA1 TYR 435 HA 0.06 0.04 1.06 -0.75 4.56 4.96 3jwoA1 TYR 435 HB2 0.15 0.03 0.16 -0.04 3.06 3.37 3jwoA1 TYR 435 HB3 0.11 0.03 0.16 -0.04 2.98 3.23 3jwoA1 TYR 435 HD2 0.09 0.12 -0.06 -0.04 7.15 7.26 3jwoA1 TYR 435 HE2 0.03 0.03 -0.35 -0.04 6.85 6.52 3jwoA1 ALA 436 H 0.19 0.15 0.17 -0.55 8.40 8.37 3jwoA1 ALA 436 HA 0.06 0.05 0.52 -0.75 4.34 4.22 3jwoA1 ALA 436 HB3 0.06 0.01 0.14 -0.04 1.41 1.59 3jwoA1 PRO 437 HA 0.03 0.06 0.49 -0.51 4.44 4.51 3jwoA1 PRO 437 HB2 0.02 0.11 0.00 -0.04 2.28 2.36 3jwoA1 PRO 437 HB3 0.01 -0.01 0.12 -0.04 2.02 2.11 3jwoA1 PRO 437 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 3jwoA1 PRO 437 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 3jwoA1 PRO 437 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 3jwoA1 PRO 437 HD3 0.03 0.09 0.25 -0.04 3.65 3.99 3jwoA1 PRO 438 HA 0.00 0.01 0.35 -0.51 4.44 4.28 3jwoA1 PRO 438 HB2 -0.01 0.06 -0.06 -0.04 2.28 2.24 3jwoA1 PRO 438 HB3 -0.01 0.01 0.03 -0.04 2.02 2.00 3jwoA1 PRO 438 HG2 -0.03 0.03 0.05 -0.04 2.03 2.03 3jwoA1 PRO 438 HG3 -0.03 0.01 0.05 -0.04 2.03 2.01 3jwoA1 PRO 438 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 3jwoA1 PRO 438 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 3jwoA1 ILE 439 H 0.01 0.05 0.07 -0.55 8.25 7.83 3jwoA1 ILE 439 HA 0.01 0.22 0.79 -0.75 4.18 4.45 3jwoA1 ILE 439 HB 0.01 -0.42 0.28 -0.04 1.89 1.72 3jwoA1 ILE 439 HG12 0.01 0.07 0.01 -0.04 1.49 1.54 3jwoA1 ILE 439 HG13 0.01 -0.05 0.09 -0.04 1.21 1.22 3jwoA1 ILE 439 HG23 0.01 0.01 0.02 -0.04 0.93 0.93 3jwoA1 ILE 439 HD13 0.01 -0.00 0.03 -0.04 0.88 0.87 3jwoA1 SER 440 H 0.01 0.07 0.12 -0.55 8.46 8.12 3jwoA1 SER 440 HA 0.01 0.05 0.41 -0.75 4.49 4.20 3jwoA1 SER 440 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 3jwoA1 SER 440 HB3 0.02 0.08 0.03 -0.04 3.93 4.01 3jwoA1 GLY 441 H 0.01 0.12 0.17 -0.55 8.43 8.18 3jwoA1 GLY 441 HA2 0.02 0.19 0.48 -0.51 4.01 4.19 3jwoA1 GLY 441 HA3 0.02 0.02 0.32 -0.51 4.01 3.86 3jwoA1 GLN 442 H 0.02 0.04 -0.32 -0.55 8.47 7.66 3jwoA1 GLN 442 HA 0.03 0.12 0.76 -0.75 4.36 4.52 3jwoA1 GLN 442 HB2 0.02 -0.01 0.05 -0.04 2.15 2.17 3jwoA1 GLN 442 HB3 0.02 0.01 0.19 -0.04 2.02 2.19 3jwoA1 GLN 442 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.31 3jwoA1 GLN 442 HG3 0.02 0.01 0.01 -0.04 2.39 2.38 3jwoA1 GLN 442 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 3jwoA1 GLN 442 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 3jwoA1 ILE 443 H 0.05 0.19 -0.02 -0.55 8.25 7.91 3jwoA1 ILE 443 HA 0.04 0.26 0.91 -0.75 4.18 4.64 3jwoA1 ILE 443 HB 0.14 -0.15 0.19 -0.04 1.89 2.03 3jwoA1 ILE 443 HG12 0.05 0.06 -0.34 -0.04 1.49 1.22 3jwoA1 ILE 443 HG13 0.05 0.01 -0.33 -0.04 1.21 0.90 3jwoA1 ILE 443 HG23 0.22 0.00 -0.02 -0.04 0.93 1.09 3jwoA1 ILE 443 HD13 0.05 0.01 -0.04 -0.04 0.88 0.87 3jwoA1 ARG 444 H 0.02 0.22 -0.12 -0.55 8.46 8.03 3jwoA1 ARG 444 HA 0.00 0.24 0.90 -0.75 4.34 4.72 3jwoA1 ARG 444 HB2 -0.00 -0.01 0.11 -0.04 1.90 1.96 3jwoA1 ARG 444 HB3 -0.01 0.04 -0.02 -0.04 1.80 1.77 3jwoA1 ARG 444 HG2 0.00 0.07 0.04 -0.04 1.67 1.74 3jwoA1 ARG 444 HG3 0.01 -0.12 -0.06 -0.04 1.67 1.46 3jwoA1 ARG 444 HD2 0.00 0.00 -0.01 -0.04 3.22 3.17 3jwoA1 ARG 444 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 3jwoA1 CYS 445 H -0.05 0.38 0.07 -0.55 8.50 8.35 3jwoA1 CYS 445 HA -0.05 0.15 0.89 -0.75 4.58 4.81 3jwoA1 CYS 445 HB2 -0.14 -0.01 -0.01 -0.04 2.97 2.78 3jwoA1 CYS 445 HB3 -0.10 0.03 -0.07 -0.04 2.97 2.79 3jwoA1 SER 446 H -0.05 0.21 0.12 -0.55 8.46 8.19 3jwoA1 SER 446 HA -0.07 0.21 1.07 -0.75 4.49 4.94 3jwoA1 SER 446 HB2 -0.04 -0.02 0.01 -0.04 3.95 3.86 3jwoA1 SER 446 HB3 -0.04 0.00 0.12 -0.04 3.93 3.98 3jwoA1 SER 447 H -0.10 0.50 0.29 -0.55 8.46 8.61 3jwoA1 SER 447 HA -0.07 0.19 0.93 -0.75 4.49 4.78 3jwoA1 SER 447 HB2 -0.16 0.04 -0.04 -0.04 3.95 3.74 3jwoA1 SER 447 HB3 -0.11 -0.06 0.03 -0.04 3.93 3.75 3jwoA1 ASN 448 H -0.05 0.14 0.18 -0.55 8.53 8.25 3jwoA1 ASN 448 HA -0.03 0.19 0.84 -0.75 4.76 5.01 3jwoA1 ASN 448 HB2 -0.02 -0.04 0.16 -0.04 2.88 2.94 3jwoA1 ASN 448 HB3 -0.01 0.04 -0.16 -0.04 2.79 2.62 3jwoA1 ASN 448 HD21 -0.01 0.03 -0.08 -0.04 7.03 6.93 3jwoA1 ASN 448 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.68 3jwoA1 ILE 449 H -0.01 0.86 0.25 -0.55 8.25 8.80 3jwoA1 ILE 449 HA -0.02 0.19 0.73 -0.75 4.18 4.32 3jwoA1 ILE 449 HB 0.10 -0.06 0.30 -0.04 1.89 2.18 3jwoA1 ILE 449 HG12 -0.11 0.00 -0.06 -0.04 1.49 1.28 3jwoA1 ILE 449 HG13 -0.06 0.01 0.03 -0.04 1.21 1.14 3jwoA1 ILE 449 HG23 0.15 -0.00 -0.06 -0.04 0.93 0.98 3jwoA1 ILE 449 HD13 -0.13 -0.01 -0.08 -0.04 0.88 0.61 3jwoA1 THR 450 H 0.00 0.56 0.36 -0.55 8.28 8.65 3jwoA1 THR 450 HA 0.01 0.12 0.75 -0.75 4.39 4.52 3jwoA1 THR 450 HB 0.01 0.08 -0.26 -0.04 4.32 4.11 3jwoA1 THR 450 HG23 0.01 0.08 -0.28 -0.04 1.22 0.99 3jwoA1 GLY 451 H 0.02 0.31 0.23 -0.55 8.43 8.44 3jwoA1 GLY 451 HA2 0.00 0.13 0.71 -0.51 4.01 4.34 3jwoA1 GLY 451 HA3 0.00 0.10 0.38 -0.51 4.01 3.99 3jwoA1 LEU 452 H 0.02 0.45 0.33 -0.55 8.37 8.62 3jwoA1 LEU 452 HA 0.06 0.20 0.95 -0.75 4.35 4.81 3jwoA1 LEU 452 HB2 0.05 -0.05 -0.01 -0.04 1.64 1.60 3jwoA1 LEU 452 HB3 0.11 0.07 -0.05 -0.04 1.64 1.72 3jwoA1 LEU 452 HG 0.25 0.08 -0.01 -0.04 1.64 1.91 3jwoA1 LEU 452 HD13 0.04 -0.06 -0.50 -0.04 0.93 0.37 3jwoA1 LEU 452 HD23 0.25 0.00 -0.12 -0.04 0.89 0.97 3jwoA1 LEU 453 H 0.04 0.71 0.18 -0.55 8.37 8.75 3jwoA1 LEU 453 HA 0.03 0.18 0.84 -0.75 4.35 4.64 3jwoA1 LEU 453 HB2 0.02 0.05 0.01 -0.04 1.64 1.68 3jwoA1 LEU 453 HB3 0.01 -0.06 -0.14 -0.04 1.64 1.41 3jwoA1 LEU 453 HG -0.00 0.01 -0.37 -0.04 1.64 1.23 3jwoA1 LEU 453 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 3jwoA1 LEU 453 HD23 0.00 0.05 -0.16 -0.04 0.89 0.74 3jwoA1 LEU 454 H 0.05 0.47 0.09 -0.55 8.37 8.43 3jwoA1 LEU 454 HA 0.02 0.26 0.94 -0.75 4.35 4.82 3jwoA1 LEU 454 HB2 0.11 0.01 -0.01 -0.04 1.64 1.70 3jwoA1 LEU 454 HB3 0.17 0.04 0.02 -0.04 1.64 1.83 3jwoA1 LEU 454 HG 0.08 -0.02 -0.22 -0.04 1.64 1.43 3jwoA1 LEU 454 HD13 0.19 -0.00 -0.16 -0.04 0.93 0.92 3jwoA1 LEU 454 HD23 0.02 0.03 -0.34 -0.04 0.89 0.56 3jwoA1 THR 455 H 0.08 0.60 0.31 -0.55 8.28 8.72 3jwoA1 THR 455 HA 0.05 0.15 0.55 -0.75 4.39 4.40 3jwoA1 THR 455 HB -0.01 0.18 0.06 -0.04 4.32 4.51 3jwoA1 THR 455 HG23 0.00 -0.05 -0.25 -0.04 1.22 0.89 3jwoA1 ARG 456 H 0.02 0.30 0.20 -0.55 8.46 8.43 3jwoA1 ARG 456 HA -0.27 0.27 1.04 -0.75 4.34 4.64 3jwoA1 ARG 456 HB2 0.07 -0.03 0.01 -0.04 1.90 1.91 3jwoA1 ARG 456 HB3 -0.09 0.06 0.06 -0.04 1.80 1.79 3jwoA1 ARG 456 HG2 -0.44 -0.14 0.01 -0.04 1.67 1.06 3jwoA1 ARG 456 HG3 -1.15 0.03 0.07 -0.04 1.67 0.58 3jwoA1 ARG 456 HD2 -0.84 -0.04 -0.00 -0.04 3.22 2.30 3jwoA1 ARG 456 HD3 -0.71 0.01 -0.05 -0.04 3.22 2.43 3jwoA1 ASP 457 H -0.34 0.33 0.34 -0.55 8.40 8.18 3jwoA1 ASP 457 HA -0.10 0.15 0.74 -0.75 4.63 4.67 3jwoA1 ASP 457 HB2 -0.18 -0.15 0.28 -0.04 2.71 2.62 3jwoA1 ASP 457 HB3 -0.10 0.04 0.05 -0.04 2.70 2.65 3jwoA1 GLY 458 H -0.23 -0.02 0.25 -0.55 8.43 7.88 3jwoA1 GLY 458 HA2 -0.16 0.07 0.45 -0.51 4.01 3.87 3jwoA1 GLY 458 HA3 -0.13 0.04 0.42 -0.51 4.01 3.84 3jwoA1 GLY 459 H -0.06 0.11 0.22 -0.55 8.43 8.16 3jwoA1 GLY 459 HA2 -0.04 0.03 0.43 -0.51 4.01 3.92 3jwoA1 GLY 459 HA3 -0.05 0.22 0.87 -0.51 4.01 4.54 3jwoA1 ASN 460 H -0.02 0.17 0.10 -0.55 8.53 8.23 3jwoA1 ASN 460 HA -0.02 0.14 0.45 -0.75 4.76 4.58 3jwoA1 ASN 460 HB2 -0.02 -0.01 0.17 -0.04 2.88 2.99 3jwoA1 ASN 460 HB3 -0.01 0.04 0.23 -0.04 2.79 3.01 3jwoA1 ASN 460 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 3jwoA1 ASN 460 HD22 -0.01 0.01 0.06 -0.04 7.74 7.75 3jwoA1 SER 461 H -0.03 0.36 -0.61 -0.55 8.46 7.62 3jwoA1 SER 461 HA -0.02 0.16 0.75 -0.75 4.49 4.62 3jwoA1 SER 461 HB2 -0.02 0.01 -0.05 -0.04 3.95 3.84 3jwoA1 SER 461 HB3 -0.02 0.03 -0.21 -0.04 3.93 3.69 3jwoA1 ASN 462 H -0.05 0.10 -0.06 -0.55 8.53 7.98 3jwoA1 ASN 462 HA -0.04 0.06 0.45 -0.75 4.76 4.48 3jwoA1 ASN 462 HB2 -0.09 -0.06 0.15 -0.04 2.88 2.85 3jwoA1 ASN 462 HB3 -0.10 0.20 0.21 -0.04 2.79 3.06 3jwoA1 ASN 462 HD21 -0.11 -0.00 0.02 -0.04 7.03 6.90 3jwoA1 ASN 462 HD22 -0.16 -0.18 0.15 -0.04 7.74 7.51 3jwoA1 ASN 463 H -0.03 0.34 0.42 -0.55 8.53 8.72 3jwoA1 ASN 463 HA -0.02 0.14 0.93 -0.75 4.76 5.06 3jwoA1 ASN 463 HB2 -0.01 0.02 -0.04 -0.04 2.88 2.80 3jwoA1 ASN 463 HB3 -0.01 0.01 0.11 -0.04 2.79 2.86 3jwoA1 ASN 463 HD21 -0.00 -0.02 -0.01 -0.04 7.03 6.95 3jwoA1 ASN 463 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.68 3jwoA1 GLU 464 H -0.01 0.17 0.15 -0.55 8.60 8.37 3jwoA1 GLU 464 HA 0.00 0.11 0.42 -0.75 4.29 4.06 3jwoA1 GLU 464 HB2 -0.00 0.25 0.25 -0.04 2.09 2.55 3jwoA1 GLU 464 HB3 0.01 -0.02 0.24 -0.04 1.99 2.18 3jwoA1 GLU 464 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 3jwoA1 GLU 464 HG3 -0.00 -0.14 -0.33 -0.04 2.34 1.83 3jwoA1 SER 465 H -0.03 0.20 -0.52 -0.55 8.46 7.57 3jwoA1 SER 465 HA 0.01 0.05 0.52 -0.75 4.49 4.31 3jwoA1 SER 465 HB2 -0.00 0.07 0.07 -0.04 3.95 4.05 3jwoA1 SER 465 HB3 0.01 0.10 -0.09 -0.04 3.93 3.90 3jwoA1 GLU 466 H -0.03 0.77 0.31 -0.55 8.60 9.11 3jwoA1 GLU 466 HA -0.26 0.11 0.92 -0.75 4.29 4.30 3jwoA1 GLU 466 HB2 -0.05 0.01 -0.02 -0.04 2.09 1.98 3jwoA1 GLU 466 HB3 -0.72 -0.03 0.02 -0.04 1.99 1.23 3jwoA1 GLU 466 HG2 -0.10 -0.08 -0.47 -0.04 2.34 1.65 3jwoA1 GLU 466 HG3 -0.18 0.06 -0.10 -0.04 2.34 2.08 3jwoA1 ILE 467 H -0.50 0.05 0.26 -0.55 8.25 7.51 3jwoA1 ILE 467 HA -0.22 0.38 1.16 -0.75 4.18 4.75 3jwoA1 ILE 467 HB -0.20 -0.13 0.15 -0.04 1.89 1.67 3jwoA1 ILE 467 HG12 -0.08 0.09 -0.18 -0.04 1.49 1.28 3jwoA1 ILE 467 HG13 -0.14 -0.08 -0.22 -0.04 1.21 0.72 3jwoA1 ILE 467 HG23 -0.05 0.02 -0.18 -0.04 0.93 0.68 3jwoA1 ILE 467 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.72 3jwoA1 PHE 468 H -0.04 0.70 0.43 -0.55 8.34 8.88 3jwoA1 PHE 468 HA -0.05 0.31 1.16 -0.75 4.62 5.29 3jwoA1 PHE 468 HB2 -0.23 -0.02 0.06 -0.04 3.15 2.92 3jwoA1 PHE 468 HB3 0.03 -0.01 -0.03 -0.04 3.06 3.02 3jwoA1 PHE 468 HD2 -0.21 0.06 -0.19 -0.04 7.28 6.89 3jwoA1 PHE 468 HE2 -0.13 0.02 -0.16 -0.04 7.38 7.07 3jwoA1 PHE 468 HZ -0.37 0.05 -0.15 -0.04 7.32 6.81 3jwoA1 ARG 469 H 0.08 0.59 0.37 -0.55 8.46 8.95 3jwoA1 ARG 469 HA 0.02 0.36 1.05 -0.75 4.34 5.02 3jwoA1 ARG 469 HB2 -0.00 -0.04 0.00 -0.04 1.90 1.82 3jwoA1 ARG 469 HB3 -0.00 0.03 -0.17 -0.04 1.80 1.62 3jwoA1 ARG 469 HG2 0.04 0.04 -0.31 -0.04 1.67 1.40 3jwoA1 ARG 469 HG3 -0.00 -0.13 -0.34 -0.04 1.67 1.16 3jwoA1 ARG 469 HD2 -0.01 -0.07 -0.06 -0.04 3.22 3.05 3jwoA1 ARG 469 HD3 0.02 0.19 -0.09 -0.04 3.22 3.29 3jwoA1 PRO 470 HA -0.24 0.13 0.60 -0.51 4.44 4.42 3jwoA1 PRO 470 HB2 -0.07 0.09 0.03 -0.04 2.28 2.29 3jwoA1 PRO 470 HB3 -0.56 -0.01 0.15 -0.04 2.02 1.55 3jwoA1 PRO 470 HG2 -0.06 -0.06 0.14 -0.04 2.03 2.01 3jwoA1 PRO 470 HG3 -0.09 -0.03 0.11 -0.04 2.03 1.99 3jwoA1 PRO 470 HD2 -0.14 0.38 0.33 -0.04 3.68 4.21 3jwoA1 PRO 470 HD3 -1.18 0.10 0.20 -0.04 3.65 2.72 3jwoA1 GLY 471 H -0.02 0.43 0.38 -0.55 8.43 8.68 3jwoA1 GLY 471 HA2 0.01 0.13 0.51 -0.51 4.01 4.14 3jwoA1 GLY 471 HA3 0.00 -0.01 0.25 -0.51 4.01 3.75 3jwoA1 GLY 472 H 0.01 0.18 0.14 -0.55 8.43 8.21 3jwoA1 GLY 472 HA2 -0.00 -0.01 0.33 -0.51 4.01 3.82 3jwoA1 GLY 472 HA3 0.02 0.14 0.98 -0.51 4.01 4.64 3jwoA1 GLY 473 H 0.00 0.22 0.02 -0.55 8.43 8.12 3jwoA1 GLY 473 HA2 0.07 0.08 0.30 -0.51 4.01 3.95 3jwoA1 GLY 473 HA3 0.02 0.21 0.83 -0.51 4.01 4.56 3jwoA1 ASP 474 H -0.02 0.16 -0.16 -0.55 8.40 7.83 3jwoA1 ASP 474 HA -0.02 0.18 0.67 -0.75 4.63 4.70 3jwoA1 ASP 474 HB2 -0.02 0.11 0.12 -0.04 2.71 2.88 3jwoA1 ASP 474 HB3 -0.05 -0.09 0.20 -0.04 2.70 2.72 3jwoA1 MET 475 H -0.09 0.35 0.22 -0.55 8.47 8.41 3jwoA1 MET 475 HA -0.55 0.09 0.28 -0.75 4.52 3.60 3jwoA1 MET 475 HB2 -0.15 0.04 0.07 -0.04 2.15 2.07 3jwoA1 MET 475 HB3 -1.09 0.02 0.08 -0.04 2.03 1.00 3jwoA1 MET 475 HG2 -0.12 0.16 0.10 -0.04 2.63 2.73 3jwoA1 MET 475 HG3 -1.15 0.01 0.01 -0.04 2.56 1.39 3jwoA1 MET 475 HE3 0.08 0.01 -0.07 -0.04 2.10 2.08 3jwoA1 ARG 476 H -0.30 0.07 -0.54 -0.55 8.46 7.14 3jwoA1 ARG 476 HA -0.35 0.09 0.44 -0.75 4.34 3.77 3jwoA1 ARG 476 HB2 -0.09 0.01 0.01 -0.04 1.90 1.79 3jwoA1 ARG 476 HB3 -0.01 0.04 -0.01 -0.04 1.80 1.78 3jwoA1 ARG 476 HG2 -0.08 0.02 -0.05 -0.04 1.67 1.51 3jwoA1 ARG 476 HG3 -0.36 -0.02 -0.01 -0.04 1.67 1.24 3jwoA1 ARG 476 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.13 3jwoA1 ARG 476 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 3jwoA1 ASP 477 H -0.16 0.37 -0.13 -0.55 8.40 7.93 3jwoA1 ASP 477 HA 0.02 0.06 0.43 -0.75 4.63 4.39 3jwoA1 ASP 477 HB2 -0.07 0.11 0.09 -0.04 2.71 2.79 3jwoA1 ASP 477 HB3 0.02 0.03 -0.04 -0.04 2.70 2.66 3jwoA1 ASN 478 H -0.40 0.15 -0.40 -0.55 8.53 7.33 3jwoA1 ASN 478 HA -0.12 0.05 0.36 -0.75 4.76 4.29 3jwoA1 ASN 478 HB2 -1.27 0.20 0.13 -0.04 2.88 1.90 3jwoA1 ASN 478 HB3 -0.34 0.09 0.03 -0.04 2.79 2.52 3jwoA1 ASN 478 HD21 -0.16 0.24 0.01 -0.04 7.03 7.08 3jwoA1 ASN 478 HD22 -0.18 0.05 -0.00 -0.04 7.74 7.57 3jwoA1 TRP 479 H -0.46 0.32 -0.16 -0.55 7.97 7.13 3jwoA1 TRP 479 HA -0.01 0.09 0.49 -0.75 4.62 4.43 3jwoA1 TRP 479 HB2 -0.02 0.05 0.17 -0.04 3.23 3.39 3jwoA1 TRP 479 HB3 -0.02 -0.05 0.06 -0.04 3.23 3.17 3jwoA1 TRP 479 HD1 0.05 -0.04 -0.02 -0.04 7.22 7.16 3jwoA1 TRP 479 HE1 0.36 -0.06 -0.09 -0.04 10.20 10.37 3jwoA1 TRP 479 HE3 -0.03 0.03 -0.37 -0.04 7.59 7.17 3jwoA1 TRP 479 HZ2 -0.21 -0.03 -0.09 -0.04 7.44 7.07 3jwoA1 TRP 479 HZ3 -0.07 0.07 -0.21 -0.04 7.13 6.89 3jwoA1 TRP 479 HH2 -0.17 0.05 -0.35 -0.04 7.19 6.68 3jwoA1 ARG 480 H 0.08 0.76 -0.02 -0.55 8.46 8.73 3jwoA1 ARG 480 HA 0.04 -0.03 0.23 -0.75 4.34 3.83 3jwoA1 ARG 480 HB2 -0.11 0.05 0.05 -0.04 1.90 1.84 3jwoA1 ARG 480 HB3 -0.35 -0.04 -0.01 -0.04 1.80 1.37 3jwoA1 ARG 480 HG2 -0.03 0.02 0.07 -0.04 1.67 1.68 3jwoA1 ARG 480 HG3 0.03 0.19 0.05 -0.04 1.67 1.91 3jwoA1 ARG 480 HD2 0.08 -0.07 -0.11 -0.04 3.22 3.08 3jwoA1 ARG 480 HD3 -0.22 0.02 -0.18 -0.04 3.22 2.80 3jwoA1 SER 481 H 0.05 0.33 -0.76 -0.55 8.46 7.53 3jwoA1 SER 481 HA -0.07 0.07 0.48 -0.75 4.49 4.21 3jwoA1 SER 481 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.92 3jwoA1 SER 481 HB3 -0.02 0.00 0.02 -0.04 3.93 3.89 3jwoA1 GLU 482 H 0.18 0.49 -0.26 -0.55 8.60 8.47 3jwoA1 GLU 482 HA 0.31 0.18 0.91 -0.75 4.29 4.94 3jwoA1 GLU 482 HB2 0.16 0.09 0.16 -0.04 2.09 2.46 3jwoA1 GLU 482 HB3 0.17 -0.06 -0.02 -0.04 1.99 2.05 3jwoA1 GLU 482 HG2 0.16 0.02 -0.17 -0.04 2.34 2.30 3jwoA1 GLU 482 HG3 0.11 0.01 -0.00 -0.04 2.34 2.42 3jwoA1 LEU 483 H 0.17 0.60 0.14 -0.55 8.37 8.73 3jwoA1 LEU 483 HA 0.23 0.09 0.59 -0.75 4.35 4.50 3jwoA1 LEU 483 HB2 0.08 0.02 -0.00 -0.04 1.64 1.70 3jwoA1 LEU 483 HB3 0.05 -0.08 0.15 -0.04 1.64 1.72 3jwoA1 LEU 483 HG 0.00 0.06 -0.03 -0.04 1.64 1.64 3jwoA1 LEU 483 HD13 -0.07 -0.04 -0.16 -0.04 0.93 0.61 3jwoA1 LEU 483 HD23 -0.20 0.00 -0.04 -0.04 0.89 0.61 3jwoA1 TYR 484 H 0.26 0.31 -0.72 -0.55 8.29 7.59 3jwoA1 TYR 484 HA -0.09 0.08 0.67 -0.75 4.56 4.46 3jwoA1 TYR 484 HB2 -0.22 -0.09 0.05 -0.04 3.06 2.76 3jwoA1 TYR 484 HB3 -0.14 0.42 0.03 -0.04 2.98 3.25 3jwoA1 TYR 484 HD2 -0.07 -0.05 -0.35 -0.04 7.15 6.64 3jwoA1 TYR 484 HE2 0.01 0.03 -0.05 -0.04 6.85 6.79 3jwoA1 LYS 485 H -0.48 0.16 -0.06 -0.55 8.42 7.47 3jwoA1 LYS 485 HA -0.46 0.14 0.63 -0.75 4.32 3.88 3jwoA1 LYS 485 HB2 -0.64 -0.05 0.19 -0.04 1.87 1.32 3jwoA1 LYS 485 HB3 -0.97 0.06 0.00 -0.04 1.79 0.84 3jwoA1 LYS 485 HG2 -0.65 0.01 0.06 -0.04 1.46 0.84 3jwoA1 LYS 485 HG3 -1.22 -0.04 -0.15 -0.04 1.46 0.01 3jwoA1 LYS 485 HD2 -0.49 0.08 -0.02 -0.04 1.69 1.21 3jwoA1 LYS 485 HD3 -0.56 0.03 -0.02 -0.04 1.68 1.09 3jwoA1 LYS 485 HE2 -0.21 0.09 0.03 -0.04 2.99 2.86 3jwoA1 LYS 485 HE3 -0.35 -0.08 -0.03 -0.04 2.99 2.50 3jwoA1 TYR 486 H 0.11 0.07 -0.43 -0.55 8.29 7.48 3jwoA1 TYR 486 HA 0.02 0.40 0.87 -0.75 4.56 5.10 3jwoA1 TYR 486 HB2 0.00 -0.02 -0.04 -0.04 3.06 2.96 3jwoA1 TYR 486 HB3 0.02 -0.06 0.03 -0.04 2.98 2.93 3jwoA1 TYR 486 HD2 -0.03 -0.03 -0.07 -0.04 7.15 6.98 3jwoA1 TYR 486 HE2 0.03 0.14 -0.03 -0.04 6.85 6.95 3jwoA1 LYS 487 H 0.22 0.23 0.02 -0.55 8.42 8.34 3jwoA1 LYS 487 HA 0.13 -0.05 0.54 -0.75 4.32 4.18 3jwoA1 LYS 487 HB2 0.21 0.12 0.02 -0.04 1.87 2.18 3jwoA1 LYS 487 HB3 0.23 -0.00 -0.29 -0.04 1.79 1.69 3jwoA1 LYS 487 HG2 -0.04 -0.09 -0.34 -0.04 1.46 0.95 3jwoA1 LYS 487 HG3 0.01 0.04 -0.07 -0.04 1.46 1.39 3jwoA1 LYS 487 HD2 -0.39 0.04 -0.02 -0.04 1.69 1.28 3jwoA1 LYS 487 HD3 -0.51 -0.07 -0.14 -0.04 1.68 0.92 3jwoA1 LYS 487 HE2 -0.03 -0.07 -0.09 -0.04 2.99 2.76 3jwoA1 LYS 487 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 3jwoA1 VAL 488 H 0.05 0.07 0.19 -0.55 8.24 8.00 3jwoA1 VAL 488 HA 0.05 0.22 0.93 -0.75 4.13 4.57 3jwoA1 VAL 488 HB -0.01 0.02 0.05 -0.04 2.12 2.15 3jwoA1 VAL 488 HG13 -0.01 -0.01 0.13 -0.04 0.97 1.04 3jwoA1 VAL 488 HG23 -0.03 0.02 -0.21 -0.04 0.95 0.70 3jwoA1 VAL 489 H 0.10 0.79 0.45 -0.55 8.24 9.03 3jwoA1 VAL 489 HA 0.16 0.09 0.94 -0.75 4.13 4.56 3jwoA1 VAL 489 HB -0.03 -0.01 -0.26 -0.04 2.12 1.78 3jwoA1 VAL 489 HG13 -0.14 0.02 -0.24 -0.04 0.97 0.57 3jwoA1 VAL 489 HG23 0.31 -0.01 -0.29 -0.04 0.95 0.93 3jwoA1 LYS 490 H 0.22 0.84 0.27 -0.55 8.42 9.19 3jwoA1 LYS 490 HA -0.01 0.11 0.87 -0.75 4.32 4.53 3jwoA1 LYS 490 HB2 0.30 -0.08 -0.00 -0.04 1.87 2.05 3jwoA1 LYS 490 HB3 0.12 0.08 0.10 -0.04 1.79 2.05 3jwoA1 LYS 490 HG2 -0.03 -0.05 -0.06 -0.04 1.46 1.27 3jwoA1 LYS 490 HG3 -0.06 0.02 -0.34 -0.04 1.46 1.03 3jwoA1 LYS 490 HD2 -0.56 -0.07 0.18 -0.04 1.69 1.20 3jwoA1 LYS 490 HD3 -1.28 -0.08 -0.04 -0.04 1.68 0.24 3jwoA1 LYS 490 HE2 -0.22 -0.11 -0.01 -0.04 2.99 2.61 3jwoA1 LYS 490 HE3 -0.18 0.21 0.02 -0.04 2.99 3.00 3jwoA1 ILE 491 H -0.17 0.43 0.32 -0.55 8.25 8.28 3jwoA1 ILE 491 HA 0.13 0.11 0.86 -0.75 4.18 4.52 3jwoA1 ILE 491 HB -0.05 0.22 0.16 -0.04 1.89 2.18 3jwoA1 ILE 491 HG12 0.09 -0.03 -0.14 -0.04 1.49 1.37 3jwoA1 ILE 491 HG13 0.04 -0.06 -0.18 -0.04 1.21 0.97 3jwoA1 ILE 491 HG23 0.04 -0.02 -0.15 -0.04 0.93 0.76 3jwoA1 ILE 491 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.65 3jwoA1 GLU 492 H 0.07 0.65 0.38 -0.55 8.60 9.16 3jwoA1 GLU 492 HA -0.01 0.13 0.81 -0.75 4.29 4.46 3jwoA1 GLU 492 HB2 0.00 0.02 -0.09 -0.04 2.09 1.98 3jwoA1 GLU 492 HB3 -0.01 -0.00 0.10 -0.04 1.99 2.04 3jwoA1 GLU 492 HG2 -0.03 0.03 -0.05 -0.04 2.34 2.24 3jwoA1 GLU 492 HG3 -0.01 -0.06 -0.68 -0.04 2.34 1.55 3jwoA1 PRO 493 HA 0.01 -0.05 0.33 -0.51 4.44 4.22 3jwoA1 PRO 493 HB2 -0.00 0.04 0.01 -0.04 2.28 2.29 3jwoA1 PRO 493 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 3jwoA1 PRO 493 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 3jwoA1 PRO 493 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 3jwoA1 PRO 493 HD2 -0.01 0.10 0.18 -0.04 3.68 3.90 3jwoA1 PRO 493 HD3 -0.01 0.13 0.20 -0.04 3.65 3.93 3jwoA1 LEU 494 H 0.02 0.01 0.15 -0.55 8.37 7.99 3jwoA1 LEU 494 HA 0.03 0.17 0.60 -0.75 4.35 4.40 3jwoA1 LEU 494 HB2 0.03 -0.10 -0.02 -0.04 1.64 1.51 3jwoA1 LEU 494 HB3 0.04 0.07 -0.18 -0.04 1.64 1.54 3jwoA1 LEU 494 HG 0.03 -0.06 0.01 -0.04 1.64 1.58 3jwoA1 LEU 494 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.85 3jwoA1 LEU 494 HD23 0.06 0.01 -0.24 -0.04 0.89 0.69 3jwoA1 GLY 495 H 0.02 0.66 0.18 -0.55 8.43 8.74 3jwoA1 GLY 495 HA2 0.01 0.08 0.94 -0.51 4.01 4.53 3jwoA1 GLY 495 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 3jwoA1 VAL 496 H 0.02 0.09 0.10 -0.55 8.24 7.90 3jwoA1 VAL 496 HA 0.07 0.20 0.48 -0.75 4.13 4.13 3jwoA1 VAL 496 HB 0.08 0.00 0.13 -0.04 2.12 2.29 3jwoA1 VAL 496 HG13 0.03 0.00 -0.00 -0.04 0.97 0.96 3jwoA1 VAL 496 HG23 0.03 -0.01 -0.05 -0.04 0.95 0.88 3jwoA1 ALA 497 H 0.13 0.14 0.13 -0.55 8.40 8.24 3jwoA1 ALA 497 HA 0.05 0.27 0.75 -0.75 4.34 4.66 3jwoA1 ALA 497 HB3 0.10 0.01 0.07 -0.04 1.41 1.56