============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 27 0.840 -50.871 -10.309 59.693 -99.200 -91.000 PHE 29 1.000 -52.254 -15.925 63.481 -99.200 -91.000 PHE 32 1.000 -48.739 -6.600 63.526 -99.200 -91.000 HIS 35 0.900 -57.512 -6.291 69.460 -99.200 -91.000 TRP 36 1.040 -61.913 -12.510 66.530 -99.200 -91.000 TRP6 36 1.020 -62.731 -13.442 64.523 -99.200 -91.000 HIS 41 0.900 -78.274 -7.105 60.644 -99.200 -91.000 TRP 47 1.040 -62.224 -5.559 71.535 -99.200 -91.000 TRP6 47 1.020 -61.867 -6.309 73.745 -99.200 -91.000 TYR 60 0.840 -63.083 -14.540 75.388 -99.200 -91.000 PHE 64 1.000 -70.297 -9.563 72.539 -99.200 -91.000 TYR 80 0.840 -59.992 -21.671 62.934 -99.200 -91.000 TYR 94 0.840 -70.973 -11.677 65.172 -99.200 -91.000 TYR 95 0.840 -66.929 -5.838 59.903 -99.200 -91.000 PHE 101 1.000 -59.278 -2.672 67.294 -99.200 -91.000 TYR 103 0.840 -52.771 -3.870 57.870 -99.200 -91.000 TRP 104 1.040 -60.864 -2.774 60.709 -99.200 -91.000 TRP6 104 1.020 -62.551 -2.940 62.351 -99.200 -91.000 TYR 123 0.840 -90.388 -14.159 38.652 -99.200 -91.000 TYR 140 0.840 -83.175 -12.648 48.265 -99.200 -91.000 PHE 141 1.000 -84.443 -16.015 56.122 -99.200 -91.000 TRP 149 1.040 -77.007 -6.059 35.480 -99.200 -91.000 TRP6 149 1.020 -79.068 -6.574 34.451 -99.200 -91.000 HIS 159 0.900 -78.310 3.724 40.018 -99.200 -91.000 PHE 161 1.000 -83.011 0.368 42.656 -99.200 -91.000 TYR 170 0.840 -84.028 -10.553 53.888 -99.200 -91.000 TRP 183 1.040 -81.636 -4.953 25.212 -99.200 -91.000 TRP6 183 1.020 -83.960 -4.529 25.182 -99.200 -91.000 HIS 194 0.900 -80.146 -17.376 48.391 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oz4H1 GLU 1 HA -0.03 -0.10 0.23 -0.75 4.29 3.64 2oz4H1 GLU 1 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.00 2oz4H1 GLU 1 HB3 -0.02 0.07 -0.08 -0.04 1.99 1.93 2oz4H1 GLU 1 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 2oz4H1 GLU 1 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 2oz4H1 VAL 2 H -0.15 0.03 0.10 -0.55 8.24 7.66 2oz4H1 VAL 2 HA -0.06 0.19 0.54 -0.75 4.13 4.05 2oz4H1 VAL 2 HB -0.76 -0.03 0.09 -0.04 2.12 1.38 2oz4H1 VAL 2 HG13 -0.69 -0.02 -0.21 -0.04 0.97 0.01 2oz4H1 VAL 2 HG23 -0.64 0.00 -0.02 -0.04 0.95 0.26 2oz4H1 GLN 3 H 0.03 0.53 0.29 -0.55 8.47 8.78 2oz4H1 GLN 3 HA 0.01 0.12 0.78 -0.75 4.36 4.51 2oz4H1 GLN 3 HB2 0.01 -0.00 0.05 -0.04 2.15 2.17 2oz4H1 GLN 3 HB3 0.02 -0.03 -0.09 -0.04 2.02 1.88 2oz4H1 GLN 3 HG2 -0.01 0.12 -0.61 -0.04 2.40 1.86 2oz4H1 GLN 3 HG3 0.00 -0.02 -0.14 -0.04 2.39 2.19 2oz4H1 GLN 3 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.88 2oz4H1 GLN 3 HE22 0.01 0.01 -0.09 -0.04 7.69 7.57 2oz4H1 LEU 4 H 0.04 0.27 0.04 -0.55 8.37 8.17 2oz4H1 LEU 4 HA 0.05 0.23 0.79 -0.75 4.35 4.66 2oz4H1 LEU 4 HB2 0.06 0.09 -0.14 -0.04 1.64 1.61 2oz4H1 LEU 4 HB3 -0.00 -0.07 -0.16 -0.04 1.64 1.37 2oz4H1 LEU 4 HG 0.03 -0.00 -0.39 -0.04 1.64 1.24 2oz4H1 LEU 4 HD13 -0.08 -0.04 -0.42 -0.04 0.93 0.34 2oz4H1 LEU 4 HD23 0.13 0.04 -0.20 -0.04 0.89 0.82 2oz4H1 GLN 5 H 0.02 0.86 0.09 -0.55 8.47 8.89 2oz4H1 GLN 5 HA 0.03 0.06 0.86 -0.75 4.36 4.56 2oz4H1 GLN 5 HB2 0.02 -0.02 -0.01 -0.04 2.15 2.10 2oz4H1 GLN 5 HB3 0.01 0.09 0.20 -0.04 2.02 2.28 2oz4H1 GLN 5 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 2oz4H1 GLN 5 HG3 0.02 0.06 -0.20 -0.04 2.39 2.23 2oz4H1 GLN 5 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.91 2oz4H1 GLN 5 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2oz4H1 GLN 6 H 0.05 0.07 0.21 -0.55 8.47 8.25 2oz4H1 GLN 6 HA 0.07 0.35 0.86 -0.75 4.36 4.88 2oz4H1 GLN 6 HB2 0.06 0.04 0.05 -0.04 2.15 2.25 2oz4H1 GLN 6 HB3 0.10 -0.06 0.10 -0.04 2.02 2.13 2oz4H1 GLN 6 HG2 0.06 0.09 -0.00 -0.04 2.40 2.51 2oz4H1 GLN 6 HG3 0.05 -0.04 -0.01 -0.04 2.39 2.35 2oz4H1 GLN 6 HE21 0.08 0.67 0.26 -0.04 6.97 7.94 2oz4H1 GLN 6 HE22 0.16 0.01 -0.05 -0.04 7.69 7.76 2oz4H1 SER 7 H 0.10 0.14 0.27 -0.55 8.46 8.42 2oz4H1 SER 7 HA 0.05 0.09 0.26 -0.75 4.49 4.13 2oz4H1 SER 7 HB2 0.05 0.10 0.13 -0.04 3.95 4.18 2oz4H1 SER 7 HB3 0.08 -0.16 0.26 -0.04 3.93 4.07 2oz4H1 GLY 8 H 0.05 -0.10 -0.11 -0.55 8.43 7.72 2oz4H1 GLY 8 HA2 0.02 0.00 0.33 -0.51 4.01 3.84 2oz4H1 GLY 8 HA3 0.01 0.20 0.55 -0.51 4.01 4.26 2oz4H1 PRO 9 HA 0.00 0.11 0.36 -0.51 4.44 4.40 2oz4H1 PRO 9 HB2 -0.05 0.01 0.08 -0.04 2.28 2.27 2oz4H1 PRO 9 HB3 -0.04 0.12 0.11 -0.04 2.02 2.17 2oz4H1 PRO 9 HG2 -0.04 0.03 0.10 -0.04 2.03 2.09 2oz4H1 PRO 9 HG3 -0.02 -0.02 0.13 -0.04 2.03 2.08 2oz4H1 PRO 9 HD2 -0.02 0.16 0.18 -0.04 3.68 3.96 2oz4H1 PRO 9 HD3 -0.01 0.07 0.24 -0.04 3.65 3.91 2oz4H1 GLU 10 H 0.01 0.60 0.35 -0.55 8.60 9.01 2oz4H1 GLU 10 HA -0.01 0.17 0.92 -0.75 4.29 4.63 2oz4H1 GLU 10 HB2 0.02 -0.09 0.09 -0.04 2.09 2.07 2oz4H1 GLU 10 HB3 0.01 -0.01 -0.04 -0.04 1.99 1.90 2oz4H1 GLU 10 HG2 0.01 0.28 -0.31 -0.04 2.34 2.28 2oz4H1 GLU 10 HG3 0.00 -0.14 -0.12 -0.04 2.34 2.05 2oz4H1 LEU 11 H -0.00 0.26 0.17 -0.55 8.37 8.25 2oz4H1 LEU 11 HA 0.02 0.21 0.88 -0.75 4.35 4.71 2oz4H1 LEU 11 HB2 -0.04 0.01 0.04 -0.04 1.64 1.60 2oz4H1 LEU 11 HB3 0.00 -0.01 0.15 -0.04 1.64 1.74 2oz4H1 LEU 11 HG 0.07 -0.02 -0.25 -0.04 1.64 1.40 2oz4H1 LEU 11 HD13 0.11 0.03 -0.05 -0.04 0.93 0.99 2oz4H1 LEU 11 HD23 0.08 0.02 -0.10 -0.04 0.89 0.85 2oz4H1 VAL 12 H 0.05 0.64 0.29 -0.55 8.24 8.67 2oz4H1 VAL 12 HA 0.03 0.15 0.96 -0.75 4.13 4.52 2oz4H1 VAL 12 HB 0.02 0.01 -0.07 -0.04 2.12 2.03 2oz4H1 VAL 12 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.66 2oz4H1 VAL 12 HG23 0.03 -0.00 -0.25 -0.04 0.95 0.69 2oz4H1 GLN 13 H 0.03 0.09 0.13 -0.55 8.47 8.17 2oz4H1 GLN 13 HA 0.05 0.18 0.39 -0.75 4.36 4.23 2oz4H1 GLN 13 HB2 0.02 -0.09 0.06 -0.04 2.15 2.11 2oz4H1 GLN 13 HB3 0.03 0.10 0.04 -0.04 2.02 2.14 2oz4H1 GLN 13 HG2 0.04 -0.01 0.05 -0.04 2.40 2.44 2oz4H1 GLN 13 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 2oz4H1 GLN 13 HE21 0.04 0.07 0.02 -0.04 6.97 7.05 2oz4H1 GLN 13 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.66 2oz4H1 PRO 14 HA 0.03 0.21 0.52 -0.51 4.44 4.69 2oz4H1 PRO 14 HB2 0.02 0.01 0.02 -0.04 2.28 2.30 2oz4H1 PRO 14 HB3 0.03 -0.00 0.08 -0.04 2.02 2.08 2oz4H1 PRO 14 HG2 0.03 -0.00 0.03 -0.04 2.03 2.05 2oz4H1 PRO 14 HG3 0.05 0.01 -0.10 -0.04 2.03 1.95 2oz4H1 PRO 14 HD2 0.03 0.10 0.12 -0.04 3.68 3.89 2oz4H1 PRO 14 HD3 0.05 0.15 -0.20 -0.04 3.65 3.61 2oz4H1 GLY 15 H 0.02 0.77 0.18 -0.55 8.43 8.85 2oz4H1 GLY 15 HA2 0.01 -0.06 0.27 -0.51 4.01 3.71 2oz4H1 GLY 15 HA3 0.01 0.11 0.58 -0.51 4.01 4.20 2oz4H1 ALA 16 H 0.01 0.42 -0.55 -0.55 8.40 7.73 2oz4H1 ALA 16 HA -0.00 0.07 0.50 -0.75 4.34 4.15 2oz4H1 ALA 16 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2oz4H1 SER 17 H -0.01 0.12 0.20 -0.55 8.46 8.22 2oz4H1 SER 17 HA -0.03 0.30 1.04 -0.75 4.49 5.04 2oz4H1 SER 17 HB2 -0.03 -0.06 0.07 -0.04 3.95 3.89 2oz4H1 SER 17 HB3 -0.05 0.02 0.08 -0.04 3.93 3.94 2oz4H1 VAL 18 H -0.06 0.61 0.34 -0.55 8.24 8.57 2oz4H1 VAL 18 HA -0.04 0.11 0.55 -0.75 4.13 3.99 2oz4H1 VAL 18 HB -0.03 0.08 -0.23 -0.04 2.12 1.89 2oz4H1 VAL 18 HG13 -0.11 -0.00 -0.10 -0.04 0.97 0.71 2oz4H1 VAL 18 HG23 -0.03 0.00 -0.09 -0.04 0.95 0.80 2oz4H1 LYS 19 H -0.04 0.24 0.06 -0.55 8.42 8.13 2oz4H1 LYS 19 HA -0.09 0.26 1.01 -0.75 4.32 4.75 2oz4H1 LYS 19 HB2 -0.07 -0.03 -0.10 -0.04 1.87 1.63 2oz4H1 LYS 19 HB3 -0.04 0.01 0.11 -0.04 1.79 1.83 2oz4H1 LYS 19 HG2 0.01 -0.00 -0.31 -0.04 1.46 1.12 2oz4H1 LYS 19 HG3 -0.07 0.01 -0.23 -0.04 1.46 1.13 2oz4H1 LYS 19 HD2 -0.12 0.00 -0.11 -0.04 1.69 1.42 2oz4H1 LYS 19 HD3 -0.17 0.00 -0.10 -0.04 1.68 1.37 2oz4H1 LYS 19 HE2 -0.57 -0.03 -0.18 -0.04 2.99 2.17 2oz4H1 LYS 19 HE3 -0.17 0.01 -0.17 -0.04 2.99 2.63 2oz4H1 ILE 20 H -0.12 0.59 0.22 -0.55 8.25 8.39 2oz4H1 ILE 20 HA 0.05 0.10 0.66 -0.75 4.18 4.24 2oz4H1 ILE 20 HB -0.11 -0.03 0.14 -0.04 1.89 1.85 2oz4H1 ILE 20 HG12 -0.00 0.05 -0.08 -0.04 1.49 1.42 2oz4H1 ILE 20 HG13 -0.14 0.02 -0.06 -0.04 1.21 1.00 2oz4H1 ILE 20 HG23 0.27 0.00 -0.10 -0.04 0.93 1.06 2oz4H1 ILE 20 HD13 -0.09 -0.00 -0.05 -0.04 0.88 0.70 2oz4H1 SER 21 H 0.14 0.15 0.27 -0.55 8.46 8.47 2oz4H1 SER 21 HA 0.11 0.24 0.93 -0.75 4.49 5.02 2oz4H1 SER 21 HB2 -0.02 -0.02 -0.02 -0.04 3.95 3.85 2oz4H1 SER 21 HB3 0.34 0.03 -0.01 -0.04 3.93 4.25 2oz4H1 CYS 22 H -0.03 0.47 0.17 -0.55 8.50 8.57 2oz4H1 CYS 22 HA 0.05 0.20 0.68 -0.75 4.58 4.75 2oz4H1 CYS 22 HB2 0.03 -0.03 -0.12 -0.04 2.97 2.81 2oz4H1 CYS 22 HB3 0.09 -0.01 0.18 -0.04 2.97 3.19 2oz4H1 LYS 23 H -0.01 0.56 0.12 -0.55 8.42 8.54 2oz4H1 LYS 23 HA -0.12 0.07 0.73 -0.75 4.32 4.25 2oz4H1 LYS 23 HB2 -0.02 0.02 0.22 -0.04 1.87 2.05 2oz4H1 LYS 23 HB3 -0.05 0.10 0.06 -0.04 1.79 1.86 2oz4H1 LYS 23 HG2 -0.06 0.01 0.00 -0.04 1.46 1.37 2oz4H1 LYS 23 HG3 -0.03 -0.11 -0.01 -0.04 1.46 1.26 2oz4H1 LYS 23 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 2oz4H1 LYS 23 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 2oz4H1 LYS 23 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.91 2oz4H1 LYS 23 HE3 0.04 -0.03 -0.05 -0.04 2.99 2.91 2oz4H1 THR 24 H -0.12 0.62 0.52 -0.55 8.28 8.75 2oz4H1 THR 24 HA 0.06 0.22 0.92 -0.75 4.39 4.84 2oz4H1 THR 24 HB 0.28 -0.07 0.07 -0.04 4.32 4.55 2oz4H1 THR 24 HG23 0.21 0.00 -0.03 -0.04 1.22 1.35 2oz4H1 SER 25 H 0.09 0.44 0.38 -0.55 8.46 8.83 2oz4H1 SER 25 HA -0.10 0.03 0.48 -0.75 4.49 4.15 2oz4H1 SER 25 HB2 -0.03 -0.07 0.15 -0.04 3.95 3.97 2oz4H1 SER 25 HB3 -0.04 0.16 0.01 -0.04 3.93 4.02 2oz4H1 GLY 26 H -0.03 0.13 0.17 -0.55 8.43 8.15 2oz4H1 GLY 26 HA2 0.02 0.03 0.28 -0.51 4.01 3.84 2oz4H1 GLY 26 HA3 0.04 0.33 0.41 -0.51 4.01 4.29 2oz4H1 TYR 27 H -0.11 0.21 -0.10 -0.55 8.29 7.74 2oz4H1 TYR 27 HA 0.05 0.10 0.35 -0.75 4.56 4.30 2oz4H1 TYR 27 HB2 0.22 -0.06 0.06 -0.04 3.06 3.23 2oz4H1 TYR 27 HB3 0.03 0.18 -0.21 -0.04 2.98 2.94 2oz4H1 TYR 27 HD2 0.14 0.11 -0.37 -0.04 7.15 6.99 2oz4H1 TYR 27 HE2 0.13 0.04 -0.14 -0.04 6.85 6.84 2oz4H1 THR 28 H 0.17 0.17 0.08 -0.55 8.28 8.15 2oz4H1 THR 28 HA -0.06 0.11 0.58 -0.75 4.39 4.27 2oz4H1 THR 28 HB -0.08 -0.03 0.17 -0.04 4.32 4.34 2oz4H1 THR 28 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.05 2oz4H1 PHE 29 H -0.04 0.25 0.23 -0.55 8.34 8.23 2oz4H1 PHE 29 HA -0.25 0.07 0.23 -0.75 4.62 3.92 2oz4H1 PHE 29 HB2 -0.25 0.11 0.15 -0.04 3.15 3.11 2oz4H1 PHE 29 HB3 -0.12 0.00 0.17 -0.04 3.06 3.06 2oz4H1 PHE 29 HD2 -0.06 0.03 -0.04 -0.04 7.28 7.16 2oz4H1 PHE 29 HE2 -0.00 -0.02 -0.19 -0.04 7.38 7.13 2oz4H1 PHE 29 HZ 0.01 0.01 -0.27 -0.04 7.32 7.02 2oz4H1 SER 30 H -0.01 0.05 -0.20 -0.55 8.46 7.76 2oz4H1 SER 30 HA -0.26 0.17 0.35 -0.75 4.49 3.99 2oz4H1 SER 30 HB2 -0.04 -0.04 -0.02 -0.04 3.95 3.80 2oz4H1 SER 30 HB3 -0.06 -0.04 0.01 -0.04 3.93 3.79 2oz4H1 GLU 31 H -0.19 0.38 -0.48 -0.55 8.60 7.77 2oz4H1 GLU 31 HA -0.26 0.07 0.50 -0.75 4.29 3.84 2oz4H1 GLU 31 HB2 -0.33 -0.09 0.07 -0.04 2.09 1.70 2oz4H1 GLU 31 HB3 -0.95 0.11 0.08 -0.04 1.99 1.19 2oz4H1 GLU 31 HG2 -0.99 -0.02 -0.13 -0.04 2.34 1.16 2oz4H1 GLU 31 HG3 -0.35 -0.01 0.05 -0.04 2.34 1.99 2oz4H1 PHE 32 H -0.14 0.29 -0.09 -0.55 8.34 7.85 2oz4H1 PHE 32 HA -0.08 0.16 0.92 -0.75 4.62 4.87 2oz4H1 PHE 32 HB2 -0.07 0.08 0.01 -0.04 3.15 3.12 2oz4H1 PHE 32 HB3 -0.12 -0.20 0.16 -0.04 3.06 2.86 2oz4H1 PHE 32 HD2 -0.03 0.04 -0.05 -0.04 7.28 7.21 2oz4H1 PHE 32 HE2 0.03 0.02 -0.04 -0.04 7.38 7.34 2oz4H1 PHE 32 HZ 0.04 0.04 -0.02 -0.04 7.32 7.33 2oz4H1 THR 33 H 0.01 0.08 0.18 -0.55 8.28 8.01 2oz4H1 THR 33 HA -0.16 0.12 0.74 -0.75 4.39 4.33 2oz4H1 THR 33 HB -0.20 -0.07 0.07 -0.04 4.32 4.07 2oz4H1 THR 33 HG23 -0.31 0.05 -0.24 -0.04 1.22 0.68 2oz4H1 MET 34 H -0.21 0.46 0.30 -0.55 8.47 8.48 2oz4H1 MET 34 HA -0.27 0.19 0.96 -0.75 4.52 4.64 2oz4H1 MET 34 HB2 -0.11 0.04 0.05 -0.04 2.15 2.10 2oz4H1 MET 34 HB3 -0.01 -0.04 0.16 -0.04 2.03 2.10 2oz4H1 MET 34 HG2 0.03 -0.04 -0.05 -0.04 2.63 2.53 2oz4H1 MET 34 HG3 -0.40 0.04 -0.20 -0.04 2.56 1.96 2oz4H1 MET 34 HE3 0.11 -0.00 -0.12 -0.04 2.10 2.06 2oz4H1 HIS 35 H -0.33 0.75 0.42 -0.55 8.41 8.71 2oz4H1 HIS 35 HA 0.09 0.21 1.08 -0.75 4.63 5.25 2oz4H1 HIS 35 HB2 -0.43 -0.03 -0.01 -0.04 3.26 2.76 2oz4H1 HIS 35 HB3 0.40 0.02 0.01 -0.04 3.20 3.59 2oz4H1 HIS 35 HD2 -0.75 -0.07 -0.11 -0.04 6.97 5.99 2oz4H1 HIS 35 HE1 0.06 0.01 -0.12 -0.04 7.75 7.66 2oz4H1 TRP 36 H 0.15 0.59 0.40 -0.55 7.97 8.56 2oz4H1 TRP 36 HA 0.04 0.33 1.13 -0.75 4.62 5.37 2oz4H1 TRP 36 HB2 -0.18 -0.07 0.11 -0.04 3.23 3.05 2oz4H1 TRP 36 HB3 -0.04 0.04 -0.04 -0.04 3.23 3.15 2oz4H1 TRP 36 HD1 -0.11 0.03 -0.32 -0.04 7.22 6.77 2oz4H1 TRP 36 HE1 -0.03 0.00 -0.24 -0.04 10.20 9.89 2oz4H1 TRP 36 HE3 0.06 0.04 -0.28 -0.04 7.59 7.37 2oz4H1 TRP 36 HZ2 -0.02 -0.02 -0.42 -0.04 7.44 6.94 2oz4H1 TRP 36 HZ3 0.03 -0.01 -0.25 -0.04 7.13 6.86 2oz4H1 TRP 36 HH2 -0.00 0.06 -0.36 -0.04 7.19 6.84 2oz4H1 VAL 37 H 0.29 0.83 0.37 -0.55 8.24 9.19 2oz4H1 VAL 37 HA 0.18 0.12 1.10 -0.75 4.13 4.79 2oz4H1 VAL 37 HB 0.50 0.02 0.01 -0.04 2.12 2.60 2oz4H1 VAL 37 HG13 0.33 -0.02 -0.21 -0.04 0.97 1.03 2oz4H1 VAL 37 HG23 0.35 -0.02 -0.24 -0.04 0.95 1.00 2oz4H1 LYS 38 H 0.11 0.76 0.41 -0.55 8.42 9.14 2oz4H1 LYS 38 HA -0.13 0.21 1.00 -0.75 4.32 4.65 2oz4H1 LYS 38 HB2 -0.06 -0.03 -0.04 -0.04 1.87 1.70 2oz4H1 LYS 38 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 2oz4H1 LYS 38 HG2 -0.12 -0.06 -0.34 -0.04 1.46 0.90 2oz4H1 LYS 38 HG3 -0.71 0.05 -0.15 -0.04 1.46 0.61 2oz4H1 LYS 38 HD2 0.28 0.00 -0.12 -0.04 1.69 1.81 2oz4H1 LYS 38 HD3 0.34 -0.05 -0.11 -0.04 1.68 1.82 2oz4H1 LYS 38 HE2 0.05 -0.08 -0.14 -0.04 2.99 2.78 2oz4H1 LYS 38 HE3 -0.02 0.07 -0.24 -0.04 2.99 2.76 2oz4H1 GLN 39 H -0.13 0.79 0.27 -0.55 8.47 8.86 2oz4H1 GLN 39 HA 0.02 0.25 0.81 -0.75 4.36 4.69 2oz4H1 GLN 39 HB2 0.18 -0.05 -0.12 -0.04 2.15 2.12 2oz4H1 GLN 39 HB3 0.14 -0.01 0.13 -0.04 2.02 2.24 2oz4H1 GLN 39 HG2 0.02 0.16 -0.14 -0.04 2.40 2.41 2oz4H1 GLN 39 HG3 0.02 -0.10 -0.16 -0.04 2.39 2.11 2oz4H1 GLN 39 HE21 -0.05 0.04 -0.09 -0.04 6.97 6.83 2oz4H1 GLN 39 HE22 -0.01 -0.08 -0.21 -0.04 7.69 7.35 2oz4H1 SER 40 H -0.02 0.29 0.12 -0.55 8.46 8.30 2oz4H1 SER 40 HA -0.22 0.21 0.68 -0.75 4.49 4.40 2oz4H1 SER 40 HB2 -0.01 -0.03 0.17 -0.04 3.95 4.04 2oz4H1 SER 40 HB3 -0.01 0.13 0.12 -0.04 3.93 4.12 2oz4H1 HIS 41 H -0.14 0.26 0.22 -0.55 8.41 8.20 2oz4H1 HIS 41 HA 0.03 0.14 0.42 -0.75 4.63 4.47 2oz4H1 HIS 41 HB2 0.05 0.00 0.10 -0.04 3.26 3.37 2oz4H1 HIS 41 HB3 0.05 0.04 0.12 -0.04 3.20 3.36 2oz4H1 HIS 41 HD2 0.03 0.02 -0.02 -0.04 6.97 6.95 2oz4H1 HIS 41 HE1 0.06 0.03 -0.18 -0.04 7.75 7.62 2oz4H1 GLY 42 H 0.07 0.01 -0.28 -0.55 8.43 7.69 2oz4H1 GLY 42 HA2 0.06 0.14 0.60 -0.51 4.01 4.30 2oz4H1 GLY 42 HA3 0.05 -0.01 0.23 -0.51 4.01 3.77 2oz4H1 LYS 43 H 0.03 0.41 -0.49 -0.55 8.42 7.82 2oz4H1 LYS 43 HA 0.02 0.05 0.24 -0.75 4.32 3.88 2oz4H1 LYS 43 HB2 0.02 0.18 0.04 -0.04 1.87 2.07 2oz4H1 LYS 43 HB3 0.00 -0.05 0.10 -0.04 1.79 1.80 2oz4H1 LYS 43 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.39 2oz4H1 LYS 43 HG3 0.05 0.09 -0.33 -0.04 1.46 1.23 2oz4H1 LYS 43 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 2oz4H1 LYS 43 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 2oz4H1 LYS 43 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.96 2oz4H1 LYS 43 HE3 0.04 0.06 -0.02 -0.04 2.99 3.03 2oz4H1 SER 44 H 0.02 0.10 -0.01 -0.55 8.46 8.03 2oz4H1 SER 44 HA 0.01 0.14 0.69 -0.75 4.49 4.57 2oz4H1 SER 44 HB2 0.03 0.05 0.04 -0.04 3.95 4.02 2oz4H1 SER 44 HB3 0.02 0.10 -0.16 -0.04 3.93 3.85 2oz4H1 LEU 45 H 0.01 0.13 0.10 -0.55 8.37 8.07 2oz4H1 LEU 45 HA 0.07 0.25 0.63 -0.75 4.35 4.55 2oz4H1 LEU 45 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 2oz4H1 LEU 45 HB3 0.10 -0.04 -0.01 -0.04 1.64 1.64 2oz4H1 LEU 45 HG -0.03 -0.04 -0.05 -0.04 1.64 1.47 2oz4H1 LEU 45 HD13 -0.13 0.01 -0.05 -0.04 0.93 0.73 2oz4H1 LEU 45 HD23 -0.02 0.01 -0.12 -0.04 0.89 0.72 2oz4H1 GLU 46 H 0.14 0.33 0.27 -0.55 8.60 8.80 2oz4H1 GLU 46 HA 0.18 0.06 0.75 -0.75 4.29 4.53 2oz4H1 GLU 46 HB2 0.15 0.10 -0.31 -0.04 2.09 1.99 2oz4H1 GLU 46 HB3 0.19 -0.06 0.07 -0.04 1.99 2.15 2oz4H1 GLU 46 HG2 0.38 0.03 -0.15 -0.04 2.34 2.57 2oz4H1 GLU 46 HG3 0.22 0.00 0.06 -0.04 2.34 2.59 2oz4H1 TRP 47 H 0.35 0.16 0.12 -0.55 7.97 8.05 2oz4H1 TRP 47 HA 0.11 0.07 0.64 -0.75 4.62 4.68 2oz4H1 TRP 47 HB2 0.03 0.01 0.08 -0.04 3.23 3.30 2oz4H1 TRP 47 HB3 0.08 -0.01 0.14 -0.04 3.23 3.40 2oz4H1 TRP 47 HD1 0.26 -0.00 -0.08 -0.04 7.22 7.35 2oz4H1 TRP 47 HE1 0.45 -0.02 -0.16 -0.04 10.20 10.42 2oz4H1 TRP 47 HE3 0.12 -0.02 -0.12 -0.04 7.59 7.52 2oz4H1 TRP 47 HZ2 0.19 -0.02 -0.19 -0.04 7.44 7.38 2oz4H1 TRP 47 HZ3 0.11 0.00 -0.24 -0.04 7.13 6.96 2oz4H1 TRP 47 HH2 0.07 0.01 -0.20 -0.04 7.19 7.03 2oz4H1 ILE 48 H -0.28 0.70 0.54 -0.55 8.25 8.66 2oz4H1 ILE 48 HA -0.68 0.04 0.58 -0.75 4.18 3.37 2oz4H1 ILE 48 HB -0.24 0.05 0.14 -0.04 1.89 1.80 2oz4H1 ILE 48 HG12 -1.14 -0.01 -0.08 -0.04 1.49 0.22 2oz4H1 ILE 48 HG13 -0.29 0.02 -0.04 -0.04 1.21 0.85 2oz4H1 ILE 48 HG23 -0.39 -0.02 -0.16 -0.04 0.93 0.33 2oz4H1 ILE 48 HD13 0.13 -0.01 -0.27 -0.04 0.88 0.69 2oz4H1 GLY 49 H -0.94 0.35 0.34 -0.55 8.43 7.63 2oz4H1 GLY 49 HA2 -2.14 0.03 0.45 -0.51 4.01 1.83 2oz4H1 GLY 49 HA3 -0.70 0.13 0.53 -0.51 4.01 3.45 2oz4H1 GLY 50 H -0.14 0.61 0.40 -0.55 8.43 8.76 2oz4H1 GLY 50 HA2 0.06 0.29 1.02 -0.51 4.01 4.88 2oz4H1 GLY 50 HA3 0.23 -0.05 0.31 -0.51 4.01 3.99 2oz4H1 ILE 51 H -0.08 0.62 0.29 -0.55 8.25 8.54 2oz4H1 ILE 51 HA -0.06 0.19 0.95 -0.75 4.18 4.50 2oz4H1 ILE 51 HB -0.01 -0.02 -0.21 -0.04 1.89 1.61 2oz4H1 ILE 51 HG12 0.02 0.05 -0.44 -0.04 1.49 1.08 2oz4H1 ILE 51 HG13 0.00 0.06 -0.42 -0.04 1.21 0.81 2oz4H1 ILE 51 HG23 0.11 0.03 -0.06 -0.04 0.93 0.97 2oz4H1 ILE 51 HD13 0.07 0.03 -0.42 -0.04 0.88 0.52 2oz4H1 ASN 52 H -0.03 1.03 0.23 -0.55 8.53 9.22 2oz4H1 ASN 52 HA -0.07 0.04 0.63 -0.75 4.76 4.60 2oz4H1 ASN 52 HB2 -0.02 0.15 0.15 -0.04 2.88 3.12 2oz4H1 ASN 52 HB3 -0.01 -0.23 0.20 -0.04 2.79 2.70 2oz4H1 ASN 52 HD21 -0.02 0.06 0.02 -0.04 7.03 7.04 2oz4H1 ASN 52 HD22 -0.01 0.07 0.02 -0.04 7.74 7.77 2oz4H1 THR 53 H -0.13 0.22 0.13 -0.55 8.28 7.95 2oz4H1 THR 53 HA -0.13 0.13 0.34 -0.75 4.39 3.98 2oz4H1 THR 53 HB -0.75 -0.04 0.04 -0.04 4.32 3.54 2oz4H1 THR 53 HG23 -0.45 0.00 0.07 -0.04 1.22 0.80 2oz4H1 ILE 54 H -0.06 -0.09 -0.25 -0.55 8.25 7.30 2oz4H1 ILE 54 HA -0.02 0.22 0.91 -0.75 4.18 4.54 2oz4H1 ILE 54 HB -0.03 -0.12 0.11 -0.04 1.89 1.82 2oz4H1 ILE 54 HG12 -0.05 0.03 0.00 -0.04 1.49 1.43 2oz4H1 ILE 54 HG13 -0.08 -0.04 -0.04 -0.04 1.21 1.02 2oz4H1 ILE 54 HG23 -0.01 0.01 -0.08 -0.04 0.93 0.80 2oz4H1 ILE 54 HD13 -0.05 0.01 0.01 -0.04 0.88 0.81 2oz4H1 ASN 55 H -0.01 -0.04 0.01 -0.55 8.53 7.94 2oz4H1 ASN 55 HA 0.01 0.27 0.68 -0.75 4.76 4.97 2oz4H1 ASN 55 HB2 0.01 0.06 0.12 -0.04 2.88 3.03 2oz4H1 ASN 55 HB3 0.00 0.04 0.01 -0.04 2.79 2.79 2oz4H1 ASN 55 HD21 -0.00 0.02 0.02 -0.04 7.03 7.02 2oz4H1 ASN 55 HD22 -0.00 0.06 0.01 -0.04 7.74 7.76 2oz4H1 GLY 56 H 0.01 0.20 -0.13 -0.55 8.43 7.96 2oz4H1 GLY 56 HA2 0.04 0.11 0.24 -0.51 4.01 3.89 2oz4H1 GLY 56 HA3 0.04 0.09 0.36 -0.51 4.01 3.98 2oz4H1 GLY 57 H 0.01 -0.10 -0.29 -0.55 8.43 7.51 2oz4H1 GLY 57 HA2 0.03 0.13 0.58 -0.51 4.01 4.24 2oz4H1 GLY 57 HA3 0.02 -0.01 0.28 -0.51 4.01 3.79 2oz4H1 SER 58 H 0.04 0.21 0.28 -0.55 8.46 8.44 2oz4H1 SER 58 HA -0.09 0.16 1.11 -0.75 4.49 4.92 2oz4H1 SER 58 HB2 -0.49 0.00 0.05 -0.04 3.95 3.47 2oz4H1 SER 58 HB3 -0.07 0.03 -0.04 -0.04 3.93 3.82 2oz4H1 SER 59 H -0.23 0.72 0.39 -0.55 8.46 8.78 2oz4H1 SER 59 HA 0.05 0.15 0.87 -0.75 4.49 4.80 2oz4H1 SER 59 HB2 0.10 0.04 -0.06 -0.04 3.95 3.99 2oz4H1 SER 59 HB3 0.17 -0.06 0.07 -0.04 3.93 4.07 2oz4H1 TYR 60 H 0.25 0.22 0.18 -0.55 8.29 8.38 2oz4H1 TYR 60 HA -0.18 0.18 1.08 -0.75 4.56 4.88 2oz4H1 TYR 60 HB2 0.04 -0.04 -0.04 -0.04 3.06 2.98 2oz4H1 TYR 60 HB3 0.01 0.12 -0.08 -0.04 2.98 3.00 2oz4H1 TYR 60 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.97 2oz4H1 TYR 60 HE2 -0.06 -0.04 -0.19 -0.04 6.85 6.52 2oz4H1 LYS 61 H 0.00 0.65 0.31 -0.55 8.42 8.83 2oz4H1 LYS 61 HA 0.32 0.05 0.68 -0.75 4.32 4.62 2oz4H1 LYS 61 HB2 0.37 0.14 0.15 -0.04 1.87 2.49 2oz4H1 LYS 61 HB3 0.43 -0.02 0.21 -0.04 1.79 2.36 2oz4H1 LYS 61 HG2 0.24 -0.26 0.02 -0.04 1.46 1.42 2oz4H1 LYS 61 HG3 0.31 -0.01 0.13 -0.04 1.46 1.85 2oz4H1 LYS 61 HD2 0.42 0.06 0.09 -0.04 1.69 2.21 2oz4H1 LYS 61 HD3 0.48 0.06 0.06 -0.04 1.68 2.24 2oz4H1 LYS 61 HE2 0.17 -0.07 0.03 -0.04 2.99 3.08 2oz4H1 LYS 61 HE3 0.19 -0.01 0.04 -0.04 2.99 3.18 2oz4H1 GLN 62 H 0.17 0.15 0.18 -0.55 8.47 8.42 2oz4H1 GLN 62 HA 0.09 0.10 0.24 -0.75 4.36 4.03 2oz4H1 GLN 62 HB2 0.07 -0.04 0.13 -0.04 2.15 2.27 2oz4H1 GLN 62 HB3 0.04 0.06 0.04 -0.04 2.02 2.12 2oz4H1 GLN 62 HG2 0.06 0.03 0.06 -0.04 2.40 2.51 2oz4H1 GLN 62 HG3 0.09 0.04 0.08 -0.04 2.39 2.56 2oz4H1 GLN 62 HE21 0.09 0.00 0.05 -0.04 6.97 7.07 2oz4H1 GLN 62 HE22 0.07 0.02 0.04 -0.04 7.69 7.78 2oz4H1 SER 63 H 0.05 0.03 -0.21 -0.55 8.46 7.78 2oz4H1 SER 63 HA -0.12 0.10 0.44 -0.75 4.49 4.15 2oz4H1 SER 63 HB2 -0.47 -0.00 0.02 -0.04 3.95 3.46 2oz4H1 SER 63 HB3 -0.48 0.04 0.01 -0.04 3.93 3.46 2oz4H1 PHE 64 H 0.16 0.24 -0.22 -0.55 8.34 7.97 2oz4H1 PHE 64 HA 0.00 0.15 0.55 -0.75 4.62 4.57 2oz4H1 PHE 64 HB2 0.04 0.12 0.12 -0.04 3.15 3.39 2oz4H1 PHE 64 HB3 0.02 -0.08 0.15 -0.04 3.06 3.10 2oz4H1 PHE 64 HD2 0.05 0.01 -0.00 -0.04 7.28 7.30 2oz4H1 PHE 64 HE2 0.11 0.03 -0.11 -0.04 7.38 7.37 2oz4H1 PHE 64 HZ 0.08 0.02 -0.11 -0.04 7.32 7.27 2oz4H1 LYS 65 H 0.03 0.31 -0.44 -0.55 8.42 7.77 2oz4H1 LYS 65 HA -0.21 0.04 0.63 -0.75 4.32 4.03 2oz4H1 LYS 65 HB2 0.03 0.01 0.03 -0.04 1.87 1.89 2oz4H1 LYS 65 HB3 -0.02 0.08 0.11 -0.04 1.79 1.92 2oz4H1 LYS 65 HG2 -0.08 0.01 -0.11 -0.04 1.46 1.24 2oz4H1 LYS 65 HG3 -0.10 -0.03 0.04 -0.04 1.46 1.32 2oz4H1 LYS 65 HD2 0.04 -0.02 -0.00 -0.04 1.69 1.66 2oz4H1 LYS 65 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2oz4H1 LYS 65 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 2oz4H1 LYS 65 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2oz4H1 ASP 66 H -0.24 0.20 0.13 -0.55 8.40 7.94 2oz4H1 ASP 66 HA -0.12 -0.00 0.31 -0.75 4.63 4.07 2oz4H1 ASP 66 HB2 -0.05 0.27 0.36 -0.04 2.71 3.24 2oz4H1 ASP 66 HB3 -0.05 -0.04 0.04 -0.04 2.70 2.61 2oz4H1 LYS 67 H -0.04 0.21 -0.97 -0.55 8.42 7.07 2oz4H1 LYS 67 HA -0.02 0.11 0.56 -0.75 4.32 4.22 2oz4H1 LYS 67 HB2 -0.00 0.06 0.04 -0.04 1.87 1.92 2oz4H1 LYS 67 HB3 0.10 -0.07 0.07 -0.04 1.79 1.84 2oz4H1 LYS 67 HG2 0.17 -0.05 -0.07 -0.04 1.46 1.48 2oz4H1 LYS 67 HG3 0.14 -0.04 -0.25 -0.04 1.46 1.28 2oz4H1 LYS 67 HD2 0.06 -0.10 -0.06 -0.04 1.69 1.55 2oz4H1 LYS 67 HD3 0.02 0.19 0.11 -0.04 1.68 1.95 2oz4H1 LYS 67 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 2oz4H1 LYS 67 HE3 0.03 -0.09 -0.04 -0.04 2.99 2.84 2oz4H1 ALA 68 H 0.00 0.60 0.11 -0.55 8.40 8.56 2oz4H1 ALA 68 HA -0.08 0.34 0.90 -0.75 4.34 4.75 2oz4H1 ALA 68 HB3 0.02 -0.02 -0.02 -0.04 1.41 1.34 2oz4H1 THR 69 H -0.11 0.46 0.19 -0.55 8.28 8.27 2oz4H1 THR 69 HA -0.00 0.10 0.78 -0.75 4.39 4.51 2oz4H1 THR 69 HB -0.07 -0.04 0.10 -0.04 4.32 4.27 2oz4H1 THR 69 HG23 -0.01 -0.00 -0.17 -0.04 1.22 1.00 2oz4H1 LEU 70 H 0.31 0.13 0.05 -0.55 8.37 8.32 2oz4H1 LEU 70 HA -0.18 0.23 0.81 -0.75 4.35 4.45 2oz4H1 LEU 70 HB2 -0.08 -0.03 -0.00 -0.04 1.64 1.49 2oz4H1 LEU 70 HB3 -0.03 0.04 -0.09 -0.04 1.64 1.52 2oz4H1 LEU 70 HG -0.14 -0.03 -0.17 -0.04 1.64 1.27 2oz4H1 LEU 70 HD13 -0.10 0.03 -0.41 -0.04 0.93 0.41 2oz4H1 LEU 70 HD23 -0.68 -0.01 -0.22 -0.04 0.89 -0.05 2oz4H1 THR 71 H 0.03 0.72 0.41 -0.55 8.28 8.89 2oz4H1 THR 71 HA 0.08 0.18 0.65 -0.75 4.39 4.55 2oz4H1 THR 71 HB 0.10 -0.08 0.12 -0.04 4.32 4.42 2oz4H1 THR 71 HG23 0.03 0.01 -0.25 -0.04 1.22 0.96 2oz4H1 VAL 72 H 0.14 0.29 0.17 -0.55 8.24 8.29 2oz4H1 VAL 72 HA 0.21 0.22 0.97 -0.75 4.13 4.77 2oz4H1 VAL 72 HB 0.15 -0.02 -0.09 -0.04 2.12 2.12 2oz4H1 VAL 72 HG13 0.31 -0.02 -0.29 -0.04 0.97 0.93 2oz4H1 VAL 72 HG23 0.24 0.03 -0.24 -0.04 0.95 0.95 2oz4H1 ASP 73 H 0.08 0.73 0.22 -0.55 8.40 8.88 2oz4H1 ASP 73 HA 0.09 0.16 0.87 -0.75 4.63 4.99 2oz4H1 ASP 73 HB2 0.27 0.07 0.01 -0.04 2.71 3.02 2oz4H1 ASP 73 HB3 0.09 0.01 0.18 -0.04 2.70 2.93 2oz4H1 LYS 74 H 0.07 0.26 0.02 -0.55 8.42 8.21 2oz4H1 LYS 74 HA 0.09 0.08 0.25 -0.75 4.32 3.99 2oz4H1 LYS 74 HB2 0.06 -0.02 0.10 -0.04 1.87 1.97 2oz4H1 LYS 74 HB3 0.11 0.03 0.04 -0.04 1.79 1.93 2oz4H1 LYS 74 HG2 0.28 0.04 -0.04 -0.04 1.46 1.70 2oz4H1 LYS 74 HG3 0.12 -0.01 -0.03 -0.04 1.46 1.50 2oz4H1 LYS 74 HD2 0.09 -0.05 0.09 -0.04 1.69 1.78 2oz4H1 LYS 74 HD3 0.07 0.14 -0.04 -0.04 1.68 1.80 2oz4H1 LYS 74 HE2 0.05 -0.01 0.02 -0.04 2.99 3.00 2oz4H1 LYS 74 HE3 0.05 -0.09 0.02 -0.04 2.99 2.93 2oz4H1 SER 75 H -0.01 0.06 -0.10 -0.55 8.46 7.86 2oz4H1 SER 75 HA -0.03 0.10 0.44 -0.75 4.49 4.24 2oz4H1 SER 75 HB2 -0.02 0.06 0.03 -0.04 3.95 3.98 2oz4H1 SER 75 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.98 2oz4H1 SER 76 H -0.08 0.05 -0.21 -0.55 8.46 7.66 2oz4H1 SER 76 HA -0.10 0.17 0.61 -0.75 4.49 4.42 2oz4H1 SER 76 HB2 -0.07 0.05 0.09 -0.04 3.95 3.98 2oz4H1 SER 76 HB3 -0.03 -0.05 0.03 -0.04 3.93 3.83 2oz4H1 SER 77 H -0.34 0.16 -0.52 -0.55 8.46 7.22 2oz4H1 SER 77 HA -1.57 -0.04 0.33 -0.75 4.49 2.45 2oz4H1 SER 77 HB2 -0.31 0.24 0.08 -0.04 3.95 3.92 2oz4H1 SER 77 HB3 -0.48 -0.11 0.20 -0.04 3.93 3.50 2oz4H1 THR 78 H -0.58 0.34 0.03 -0.55 8.28 7.51 2oz4H1 THR 78 HA -0.29 0.31 1.00 -0.75 4.39 4.66 2oz4H1 THR 78 HB -0.28 -0.12 -0.04 -0.04 4.32 3.84 2oz4H1 THR 78 HG23 -0.61 -0.01 -0.31 -0.04 1.22 0.24 2oz4H1 ALA 79 H -0.07 0.51 0.23 -0.55 8.40 8.52 2oz4H1 ALA 79 HA 0.13 0.20 1.04 -0.75 4.34 4.95 2oz4H1 ALA 79 HB3 0.40 0.01 0.04 -0.04 1.41 1.81 2oz4H1 TYR 80 H 0.18 0.58 0.16 -0.55 8.29 8.66 2oz4H1 TYR 80 HA 0.04 0.34 1.03 -0.75 4.56 5.22 2oz4H1 TYR 80 HB2 -0.02 -0.07 -0.05 -0.04 3.06 2.87 2oz4H1 TYR 80 HB3 -0.06 0.05 -0.18 -0.04 2.98 2.75 2oz4H1 TYR 80 HD2 0.02 0.02 -0.29 -0.04 7.15 6.86 2oz4H1 TYR 80 HE2 0.00 -0.00 -0.14 -0.04 6.85 6.66 2oz4H1 MET 81 H -0.42 0.68 0.22 -0.55 8.47 8.40 2oz4H1 MET 81 HA -0.48 0.24 0.86 -0.75 4.52 4.39 2oz4H1 MET 81 HB2 -2.27 -0.03 -0.09 -0.04 2.15 -0.27 2oz4H1 MET 81 HB3 -1.24 -0.02 0.07 -0.04 2.03 0.80 2oz4H1 MET 81 HG2 -0.47 0.02 -0.42 -0.04 2.63 1.71 2oz4H1 MET 81 HG3 -0.50 -0.02 -0.19 -0.04 2.56 1.81 2oz4H1 MET 81 HE3 -0.19 0.00 -0.15 -0.04 2.10 1.73 2oz4H1 GLU 82 H -0.19 0.59 0.20 -0.55 8.60 8.66 2oz4H1 GLU 82 HA -0.15 0.26 1.12 -0.75 4.29 4.77 2oz4H1 GLU 82 HB2 -0.10 -0.05 -0.02 -0.04 2.09 1.89 2oz4H1 GLU 82 HB3 -0.10 -0.01 0.10 -0.04 1.99 1.95 2oz4H1 GLU 82 HG2 -0.08 0.02 -0.30 -0.04 2.34 1.94 2oz4H1 GLU 82 HG3 -0.08 0.06 -0.09 -0.04 2.34 2.19 2oz4H1 LEU 83 H -0.14 0.67 0.38 -0.55 8.37 8.72 2oz4H1 LEU 83 HA -0.10 0.36 0.97 -0.75 4.35 4.83 2oz4H1 LEU 83 HB2 -0.15 -0.05 0.09 -0.04 1.64 1.49 2oz4H1 LEU 83 HB3 -0.08 0.04 -0.03 -0.04 1.64 1.53 2oz4H1 LEU 83 HG -0.33 -0.05 -0.26 -0.04 1.64 0.95 2oz4H1 LEU 83 HD13 -0.70 -0.01 -0.10 -0.04 0.93 0.09 2oz4H1 LEU 83 HD23 -0.13 0.02 -0.15 -0.04 0.89 0.58 2oz4H1 ASN 84 H -0.04 0.55 0.25 -0.55 8.53 8.75 2oz4H1 ASN 84 HA -0.03 0.16 0.92 -0.75 4.76 5.05 2oz4H1 ASN 84 HB2 -0.03 -0.07 0.06 -0.04 2.88 2.80 2oz4H1 ASN 84 HB3 -0.04 -0.04 -0.14 -0.04 2.79 2.52 2oz4H1 ASN 84 HD21 -0.06 0.12 -0.06 -0.04 7.03 6.99 2oz4H1 ASN 84 HD22 -0.05 -0.11 -0.11 -0.04 7.74 7.43 2oz4H1 SER 85 H -0.02 0.21 0.03 -0.55 8.46 8.14 2oz4H1 SER 85 HA -0.00 0.08 0.32 -0.75 4.49 4.13 2oz4H1 SER 85 HB2 -0.01 0.13 0.12 -0.04 3.95 4.15 2oz4H1 SER 85 HB3 -0.01 -0.05 0.15 -0.04 3.93 3.98 2oz4H1 LEU 86 H 0.00 0.42 -0.23 -0.55 8.37 8.03 2oz4H1 LEU 86 HA 0.03 0.04 0.09 -0.75 4.35 3.75 2oz4H1 LEU 86 HB2 0.02 0.05 -0.04 -0.04 1.64 1.63 2oz4H1 LEU 86 HB3 0.04 0.01 -0.19 -0.04 1.64 1.46 2oz4H1 LEU 86 HG -0.01 0.01 -0.32 -0.04 1.64 1.27 2oz4H1 LEU 86 HD13 -0.01 0.00 -0.38 -0.04 0.93 0.50 2oz4H1 LEU 86 HD23 0.01 -0.01 -0.19 -0.04 0.89 0.66 2oz4H1 THR 87 H 0.05 0.12 0.17 -0.55 8.28 8.07 2oz4H1 THR 87 HA 0.04 0.20 0.85 -0.75 4.39 4.73 2oz4H1 THR 87 HB 0.03 -0.12 0.22 -0.04 4.32 4.41 2oz4H1 THR 87 HG23 0.02 0.09 -0.02 -0.04 1.22 1.27 2oz4H1 SER 88 H 0.05 0.18 0.17 -0.55 8.46 8.31 2oz4H1 SER 88 HA 0.09 0.19 0.54 -0.75 4.49 4.55 2oz4H1 SER 88 HB2 0.06 0.04 0.17 -0.04 3.95 4.17 2oz4H1 SER 88 HB3 0.05 -0.03 0.13 -0.04 3.93 4.04 2oz4H1 GLU 89 H 0.05 0.04 -0.17 -0.55 8.60 7.98 2oz4H1 GLU 89 HA 0.07 0.12 0.46 -0.75 4.29 4.18 2oz4H1 GLU 89 HB2 0.04 -0.01 -0.00 -0.04 2.09 2.08 2oz4H1 GLU 89 HB3 0.04 0.05 0.03 -0.04 1.99 2.08 2oz4H1 GLU 89 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 2oz4H1 GLU 89 HG3 0.04 -0.10 0.05 -0.04 2.34 2.29 2oz4H1 ASP 90 H 0.09 0.22 -0.52 -0.55 8.40 7.65 2oz4H1 ASP 90 HA 0.20 0.11 0.46 -0.75 4.63 4.64 2oz4H1 ASP 90 HB2 0.11 0.14 -0.02 -0.04 2.71 2.90 2oz4H1 ASP 90 HB3 0.17 0.00 0.01 -0.04 2.70 2.84 2oz4H1 SER 91 H 0.12 0.30 -0.41 -0.55 8.46 7.92 2oz4H1 SER 91 HA 0.17 0.15 0.56 -0.75 4.49 4.61 2oz4H1 SER 91 HB2 0.17 0.09 0.25 -0.04 3.95 4.43 2oz4H1 SER 91 HB3 0.24 0.01 0.15 -0.04 3.93 4.28 2oz4H1 ALA 92 H 0.12 0.44 0.41 -0.55 8.40 8.82 2oz4H1 ALA 92 HA -0.57 -0.03 0.47 -0.75 4.34 3.46 2oz4H1 ALA 92 HB3 -0.33 0.11 -0.19 -0.04 1.41 0.95 2oz4H1 VAL 93 H -0.26 0.58 0.28 -0.55 8.24 8.30 2oz4H1 VAL 93 HA -0.06 0.26 0.91 -0.75 4.13 4.49 2oz4H1 VAL 93 HB -0.06 0.02 0.13 -0.04 2.12 2.16 2oz4H1 VAL 93 HG13 -0.44 -0.02 -0.25 -0.04 0.97 0.22 2oz4H1 VAL 93 HG23 0.00 -0.00 -0.08 -0.04 0.95 0.83 2oz4H1 TYR 94 H 0.09 0.56 0.31 -0.55 8.29 8.70 2oz4H1 TYR 94 HA 0.11 0.25 1.09 -0.75 4.56 5.25 2oz4H1 TYR 94 HB2 0.09 -0.01 0.14 -0.04 3.06 3.23 2oz4H1 TYR 94 HB3 0.22 -0.00 -0.04 -0.04 2.98 3.11 2oz4H1 TYR 94 HD2 0.03 0.06 -0.07 -0.04 7.15 7.13 2oz4H1 TYR 94 HE2 0.01 0.04 -0.05 -0.04 6.85 6.81 2oz4H1 TYR 95 H 0.43 0.86 0.36 -0.55 8.29 9.38 2oz4H1 TYR 95 HA 0.18 0.06 0.94 -0.75 4.56 4.99 2oz4H1 TYR 95 HB2 0.43 -0.07 0.05 -0.04 3.06 3.42 2oz4H1 TYR 95 HB3 0.47 0.10 -0.08 -0.04 2.98 3.44 2oz4H1 TYR 95 HD2 0.23 0.09 -0.19 -0.04 7.15 7.23 2oz4H1 TYR 95 HE2 0.03 0.09 -0.23 -0.04 6.85 6.70 2oz4H1 CYS 96 H -0.12 0.08 0.16 -0.55 8.50 8.07 2oz4H1 CYS 96 HA -1.16 0.29 0.99 -0.75 4.58 3.95 2oz4H1 CYS 96 HB2 -1.03 0.07 0.05 -0.04 2.97 2.02 2oz4H1 CYS 96 HB3 -1.99 0.01 0.03 -0.04 2.97 0.98 2oz4H1 ALA 97 H -0.58 0.76 0.37 -0.55 8.40 8.41 2oz4H1 ALA 97 HA -0.44 0.27 0.77 -0.75 4.34 4.19 2oz4H1 ALA 97 HB3 -1.13 -0.02 -0.09 -0.04 1.41 0.13 2oz4H1 THR 98 H -0.40 0.67 0.31 -0.55 8.28 8.31 2oz4H1 THR 98 HA -0.32 0.21 0.87 -0.75 4.39 4.40 2oz4H1 THR 98 HB -0.17 0.03 -0.29 -0.04 4.32 3.86 2oz4H1 THR 98 HG23 -0.30 0.03 -0.22 -0.04 1.22 0.69 2oz4H1 LYS 99 H -0.30 0.23 0.14 -0.55 8.42 7.94 2oz4H1 LYS 99 HA -0.53 0.04 0.36 -0.75 4.32 3.44 2oz4H1 LYS 99 HB2 -1.30 0.01 -0.03 -0.04 1.87 0.51 2oz4H1 LYS 99 HB3 -0.65 0.05 0.15 -0.04 1.79 1.30 2oz4H1 LYS 99 HG2 -0.45 0.04 0.06 -0.04 1.46 1.07 2oz4H1 LYS 99 HG3 -0.83 -0.01 0.02 -0.04 1.46 0.60 2oz4H1 LYS 99 HD2 -0.77 -0.01 -0.02 -0.04 1.69 0.85 2oz4H1 LYS 99 HD3 -0.37 0.03 -0.01 -0.04 1.68 1.30 2oz4H1 LYS 99 HE2 -0.13 0.02 -0.01 -0.04 2.99 2.83 2oz4H1 LYS 99 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2oz4H1 GLY 100 H -0.22 0.09 -0.04 -0.55 8.43 7.71 2oz4H1 GLY 100 HA2 -0.24 0.00 0.22 -0.51 4.01 3.48 2oz4H1 GLY 100 HA3 -0.11 0.09 0.32 -0.51 4.01 3.80 2oz4H1 PHE 101 H -0.65 -0.04 -0.52 -0.55 8.34 6.58 2oz4H1 PHE 101 HA -0.59 -0.05 0.12 -0.75 4.62 3.34 2oz4H1 PHE 101 HB2 -0.06 0.21 -0.02 -0.04 3.15 3.24 2oz4H1 PHE 101 HB3 -0.01 -0.00 0.05 -0.04 3.06 3.06 2oz4H1 PHE 101 HD2 -0.56 0.08 -0.31 -0.04 7.28 6.45 2oz4H1 PHE 101 HE2 -0.28 -0.01 -0.16 -0.04 7.38 6.89 2oz4H1 PHE 101 HZ -0.54 -0.02 -0.12 -0.04 7.32 6.61 2oz4H1 ALA 102 H -0.34 0.35 -0.22 -0.55 8.40 7.64 2oz4H1 ALA 102 HA -0.13 0.13 0.75 -0.75 4.34 4.35 2oz4H1 ALA 102 HB3 -0.61 -0.02 0.09 -0.04 1.41 0.83 2oz4H1 TYR 103 H -0.32 0.31 0.10 -0.55 8.29 7.82 2oz4H1 TYR 103 HA 0.07 0.22 0.87 -0.75 4.56 4.97 2oz4H1 TYR 103 HB2 -0.25 -0.13 -0.02 -0.04 3.06 2.62 2oz4H1 TYR 103 HB3 -0.08 0.08 -0.10 -0.04 2.98 2.84 2oz4H1 TYR 103 HD2 -0.26 0.01 -0.10 -0.04 7.15 6.76 2oz4H1 TYR 103 HE2 -0.20 -0.01 -0.05 -0.04 6.85 6.55 2oz4H1 TRP 104 H 0.42 0.25 0.11 -0.55 7.97 8.20 2oz4H1 TRP 104 HA 0.00 0.14 1.02 -0.75 4.62 5.03 2oz4H1 TRP 104 HB2 0.00 0.02 0.01 -0.04 3.23 3.23 2oz4H1 TRP 104 HB3 0.02 0.09 0.08 -0.04 3.23 3.38 2oz4H1 TRP 104 HD1 -0.03 0.01 -0.44 -0.04 7.22 6.72 2oz4H1 TRP 104 HE1 -0.00 0.32 -0.13 -0.04 10.20 10.35 2oz4H1 TRP 104 HE3 -0.17 0.03 -0.11 -0.04 7.59 7.31 2oz4H1 TRP 104 HZ2 -0.08 0.03 -0.08 -0.04 7.44 7.28 2oz4H1 TRP 104 HZ3 -0.10 -0.06 -0.14 -0.04 7.13 6.79 2oz4H1 TRP 104 HH2 -0.08 -0.05 -0.12 -0.04 7.19 6.89 2oz4H1 GLY 105 H 0.22 0.53 0.30 -0.55 8.43 8.93 2oz4H1 GLY 105 HA2 0.12 0.32 0.85 -0.51 4.01 4.80 2oz4H1 GLY 105 HA3 0.12 -0.12 0.40 -0.51 4.01 3.90 2oz4H1 GLN 106 H 0.11 0.17 0.25 -0.55 8.47 8.45 2oz4H1 GLN 106 HA 0.17 0.13 0.41 -0.75 4.36 4.31 2oz4H1 GLN 106 HB2 0.07 0.01 0.16 -0.04 2.15 2.36 2oz4H1 GLN 106 HB3 0.07 0.01 0.18 -0.04 2.02 2.24 2oz4H1 GLN 106 HG2 0.04 0.25 -0.16 -0.04 2.40 2.49 2oz4H1 GLN 106 HG3 0.04 0.01 0.04 -0.04 2.39 2.43 2oz4H1 GLN 106 HE21 0.04 0.15 0.14 -0.04 6.97 7.25 2oz4H1 GLN 106 HE22 0.03 0.06 -0.00 -0.04 7.69 7.73 2oz4H1 GLY 107 H 0.09 -0.12 -0.33 -0.55 8.43 7.52 2oz4H1 GLY 107 HA2 -0.51 0.08 0.23 -0.51 4.01 3.30 2oz4H1 GLY 107 HA3 -0.41 0.17 0.59 -0.51 4.01 3.85 2oz4H1 THR 108 H -0.13 0.38 0.20 -0.55 8.28 8.19 2oz4H1 THR 108 HA 0.01 0.16 0.81 -0.75 4.39 4.62 2oz4H1 THR 108 HB 0.14 -0.01 0.17 -0.04 4.32 4.58 2oz4H1 THR 108 HG23 0.06 0.02 -0.31 -0.04 1.22 0.95 2oz4H1 LEU 109 H 0.01 0.19 0.00 -0.55 8.37 8.03 2oz4H1 LEU 109 HA 0.06 0.13 0.65 -0.75 4.35 4.43 2oz4H1 LEU 109 HB2 0.03 -0.01 0.02 -0.04 1.64 1.64 2oz4H1 LEU 109 HB3 0.02 -0.01 0.12 -0.04 1.64 1.73 2oz4H1 LEU 109 HG 0.06 0.05 -0.34 -0.04 1.64 1.38 2oz4H1 LEU 109 HD13 0.22 0.02 -0.15 -0.04 0.93 0.97 2oz4H1 LEU 109 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 2oz4H1 VAL 110 H 0.17 0.71 0.45 -0.55 8.24 9.01 2oz4H1 VAL 110 HA 0.07 0.17 0.95 -0.75 4.13 4.57 2oz4H1 VAL 110 HB 0.33 0.04 0.20 -0.04 2.12 2.64 2oz4H1 VAL 110 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.73 2oz4H1 VAL 110 HG23 0.07 0.01 -0.10 -0.04 0.95 0.89 2oz4H1 THR 111 H 0.06 0.64 0.26 -0.55 8.28 8.69 2oz4H1 THR 111 HA 0.13 0.08 0.94 -0.75 4.39 4.78 2oz4H1 THR 111 HB 0.00 0.02 0.19 -0.04 4.32 4.49 2oz4H1 THR 111 HG23 0.06 -0.02 -0.12 -0.04 1.22 1.10 2oz4H1 VAL 112 H 0.13 0.17 0.07 -0.55 8.24 8.06 2oz4H1 VAL 112 HA 0.09 0.39 0.87 -0.75 4.13 4.72 2oz4H1 VAL 112 HB 0.10 -0.09 -0.00 -0.04 2.12 2.09 2oz4H1 VAL 112 HG13 0.06 -0.02 -0.55 -0.04 0.97 0.42 2oz4H1 VAL 112 HG23 0.08 0.03 -0.34 -0.04 0.95 0.68 2oz4H1 SER 113 H 0.12 0.61 0.10 -0.55 8.46 8.74 2oz4H1 SER 113 HA 0.10 -0.01 0.63 -0.75 4.49 4.46 2oz4H1 SER 113 HB2 0.29 0.06 -0.26 -0.04 3.95 4.00 2oz4H1 SER 113 HB3 0.40 0.12 -0.11 -0.04 3.93 4.30 2oz4H1 ALA 114 H 0.05 0.10 0.14 -0.55 8.40 8.14 2oz4H1 ALA 114 HA 0.05 0.13 0.59 -0.75 4.34 4.36 2oz4H1 ALA 114 HB3 0.01 -0.00 0.10 -0.04 1.41 1.48 2oz4H1 ALA 115 H 0.00 -0.08 -0.20 -0.55 8.40 7.57 2oz4H1 ALA 115 HA -0.07 0.00 0.47 -0.75 4.34 3.99 2oz4H1 ALA 115 HB3 -0.42 0.01 0.02 -0.04 1.41 0.98 2oz4H1 LYS 116 H 0.00 0.03 0.13 -0.55 8.42 8.03 2oz4H1 LYS 116 HA 0.12 0.12 0.46 -0.75 4.32 4.27 2oz4H1 LYS 116 HB2 0.04 -0.03 0.06 -0.04 1.87 1.90 2oz4H1 LYS 116 HB3 0.07 0.07 0.09 -0.04 1.79 1.98 2oz4H1 LYS 116 HG2 0.05 0.02 0.02 -0.04 1.46 1.50 2oz4H1 LYS 116 HG3 0.03 0.01 0.05 -0.04 1.46 1.51 2oz4H1 LYS 116 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 2oz4H1 LYS 116 HD3 0.04 0.03 0.04 -0.04 1.68 1.74 2oz4H1 LYS 116 HE2 0.03 0.00 0.02 -0.04 2.99 3.00 2oz4H1 LYS 116 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2oz4H1 THR 117 H 0.13 0.06 0.11 -0.55 8.28 8.04 2oz4H1 THR 117 HA 0.30 0.20 0.42 -0.75 4.39 4.55 2oz4H1 THR 117 HB 0.10 -0.06 0.10 -0.04 4.32 4.42 2oz4H1 THR 117 HG23 0.17 0.06 -0.22 -0.04 1.22 1.19 2oz4H1 THR 118 H 0.28 0.61 0.35 -0.55 8.28 8.97 2oz4H1 THR 118 HA 0.11 0.17 0.87 -0.75 4.39 4.79 2oz4H1 THR 118 HB 0.16 -0.16 0.06 -0.04 4.32 4.33 2oz4H1 THR 118 HG23 0.06 0.06 -0.07 -0.04 1.22 1.23 2oz4H1 PRO 119 HA 0.06 0.04 0.53 -0.51 4.44 4.57 2oz4H1 PRO 119 HB2 0.02 0.08 -0.03 -0.04 2.28 2.31 2oz4H1 PRO 119 HB3 0.08 0.01 0.07 -0.04 2.02 2.13 2oz4H1 PRO 119 HG2 0.03 0.03 0.04 -0.04 2.03 2.09 2oz4H1 PRO 119 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 2oz4H1 PRO 119 HD2 0.06 0.08 0.22 -0.04 3.68 4.00 2oz4H1 PRO 119 HD3 0.08 0.15 0.12 -0.04 3.65 3.96 2oz4H1 PRO 120 HA 0.03 0.33 0.25 -0.51 4.44 4.54 2oz4H1 PRO 120 HB2 -0.12 -0.02 -0.32 -0.04 2.28 1.77 2oz4H1 PRO 120 HB3 -0.21 0.01 -0.22 -0.04 2.02 1.56 2oz4H1 PRO 120 HG2 -0.13 -0.04 -0.09 -0.04 2.03 1.72 2oz4H1 PRO 120 HG3 -0.30 -0.01 -0.12 -0.04 2.03 1.56 2oz4H1 PRO 120 HD2 -0.04 0.03 0.14 -0.04 3.68 3.77 2oz4H1 PRO 120 HD3 -0.39 0.13 0.16 -0.04 3.65 3.50 2oz4H1 SER 121 H -0.06 0.63 0.22 -0.55 8.46 8.71 2oz4H1 SER 121 HA -0.20 0.08 0.84 -0.75 4.49 4.46 2oz4H1 SER 121 HB2 -0.21 0.03 0.22 -0.04 3.95 3.94 2oz4H1 SER 121 HB3 -0.53 -0.03 0.02 -0.04 3.93 3.35 2oz4H1 VAL 122 H -0.25 0.17 0.05 -0.55 8.24 7.66 2oz4H1 VAL 122 HA -0.20 0.23 0.80 -0.75 4.13 4.20 2oz4H1 VAL 122 HB -0.12 -0.04 0.07 -0.04 2.12 1.99 2oz4H1 VAL 122 HG13 -0.10 -0.01 -0.24 -0.04 0.97 0.58 2oz4H1 VAL 122 HG23 -0.13 0.01 -0.16 -0.04 0.95 0.63 2oz4H1 TYR 123 H -0.05 0.76 0.35 -0.55 8.29 8.80 2oz4H1 TYR 123 HA 0.03 0.20 0.94 -0.75 4.56 4.97 2oz4H1 TYR 123 HB2 0.03 -0.07 0.14 -0.04 3.06 3.13 2oz4H1 TYR 123 HB3 0.03 0.07 0.07 -0.04 2.98 3.11 2oz4H1 TYR 123 HD2 0.03 0.01 -0.00 -0.04 7.15 7.15 2oz4H1 TYR 123 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 2oz4H1 PRO 124 HA 0.13 0.12 0.67 -0.51 4.44 4.85 2oz4H1 PRO 124 HB2 0.15 0.01 -0.04 -0.04 2.28 2.35 2oz4H1 PRO 124 HB3 0.12 0.03 -0.07 -0.04 2.02 2.06 2oz4H1 PRO 124 HG2 0.12 0.02 0.07 -0.04 2.03 2.19 2oz4H1 PRO 124 HG3 0.11 0.08 0.08 -0.04 2.03 2.26 2oz4H1 PRO 124 HD2 0.19 0.09 0.25 -0.04 3.68 4.17 2oz4H1 PRO 124 HD3 0.14 0.17 0.17 -0.04 3.65 4.09 2oz4H1 LEU 125 H 0.15 0.46 0.14 -0.55 8.37 8.58 2oz4H1 LEU 125 HA 0.08 0.18 0.87 -0.75 4.35 4.73 2oz4H1 LEU 125 HB2 0.10 -0.16 0.03 -0.04 1.64 1.57 2oz4H1 LEU 125 HB3 0.06 0.05 -0.03 -0.04 1.64 1.67 2oz4H1 LEU 125 HG 0.13 -0.06 -0.44 -0.04 1.64 1.23 2oz4H1 LEU 125 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.85 2oz4H1 LEU 125 HD23 0.08 0.10 -0.14 -0.04 0.89 0.89 2oz4H1 ALA 126 H 0.07 0.30 0.17 -0.55 8.40 8.40 2oz4H1 ALA 126 HA -0.04 0.16 0.70 -0.75 4.34 4.40 2oz4H1 ALA 126 HB3 0.22 0.02 -0.08 -0.04 1.41 1.53 2oz4H1 PRO 127 HA 0.04 0.15 0.29 -0.51 4.44 4.41 2oz4H1 PRO 127 HB2 0.06 0.03 0.11 -0.04 2.28 2.44 2oz4H1 PRO 127 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 2oz4H1 PRO 127 HG2 0.17 0.03 0.09 -0.04 2.03 2.28 2oz4H1 PRO 127 HG3 -0.01 0.04 0.11 -0.04 2.03 2.12 2oz4H1 PRO 127 HD2 -0.00 0.11 0.16 -0.04 3.68 3.90 2oz4H1 PRO 127 HD3 -0.13 0.27 0.19 -0.04 3.65 3.94 2oz4H1 ASN 134 HA 0.00 -0.12 0.21 -0.75 4.76 4.10 2oz4H1 ASN 134 HB2 0.00 0.00 0.04 -0.04 2.88 2.89 2oz4H1 ASN 134 HB3 0.00 -0.01 -0.08 -0.04 2.79 2.66 2oz4H1 ASN 134 HD21 0.00 -0.00 0.02 -0.04 7.03 7.00 2oz4H1 ASN 134 HD22 -0.00 0.01 0.03 -0.04 7.74 7.74 2oz4H1 SER 135 H 0.01 0.06 0.07 -0.55 8.46 8.06 2oz4H1 SER 135 HA 0.01 -0.03 0.36 -0.75 4.49 4.08 2oz4H1 SER 135 HB2 0.02 -0.04 0.13 -0.04 3.95 4.02 2oz4H1 SER 135 HB3 0.01 -0.03 -0.01 -0.04 3.93 3.86 2oz4H1 MET 136 H 0.00 0.17 0.09 -0.55 8.47 8.18 2oz4H1 MET 136 HA 0.00 -0.19 0.71 -0.75 4.52 4.29 2oz4H1 MET 136 HB2 -0.01 0.17 -0.28 -0.04 2.15 1.99 2oz4H1 MET 136 HB3 -0.02 -0.01 -0.08 -0.04 2.03 1.89 2oz4H1 MET 136 HG2 -0.04 0.09 -0.37 -0.04 2.63 2.27 2oz4H1 MET 136 HG3 -0.02 -0.07 -0.29 -0.04 2.56 2.14 2oz4H1 MET 136 HE3 -0.01 -0.01 0.02 -0.04 2.10 2.07 2oz4H1 VAL 137 H -0.01 0.12 0.09 -0.55 8.24 7.89 2oz4H1 VAL 137 HA -0.06 -0.00 0.13 -0.75 4.13 3.44 2oz4H1 VAL 137 HB 0.05 -0.02 0.13 -0.04 2.12 2.23 2oz4H1 VAL 137 HG13 -0.16 0.03 -0.16 -0.04 0.97 0.64 2oz4H1 VAL 137 HG23 -0.41 0.00 -0.06 -0.04 0.95 0.44 2oz4H1 THR 138 H -0.15 0.15 0.13 -0.55 8.28 7.86 2oz4H1 THR 138 HA -0.20 0.25 1.02 -0.75 4.39 4.70 2oz4H1 THR 138 HB -0.08 -0.07 0.11 -0.04 4.32 4.24 2oz4H1 THR 138 HG23 -0.06 0.01 -0.14 -0.04 1.22 0.99 2oz4H1 LEU 139 H -0.34 0.68 0.34 -0.55 8.37 8.51 2oz4H1 LEU 139 HA -0.24 0.18 0.93 -0.75 4.35 4.47 2oz4H1 LEU 139 HB2 -0.48 -0.03 0.04 -0.04 1.64 1.12 2oz4H1 LEU 139 HB3 -0.22 0.06 0.19 -0.04 1.64 1.63 2oz4H1 LEU 139 HG -0.70 -0.04 -0.13 -0.04 1.64 0.73 2oz4H1 LEU 139 HD13 -0.79 -0.00 -0.04 -0.04 0.93 0.06 2oz4H1 LEU 139 HD23 -1.35 0.02 -0.10 -0.04 0.89 -0.58 2oz4H1 GLY 140 H 0.05 0.57 0.38 -0.55 8.43 8.88 2oz4H1 GLY 140 HA2 0.21 0.29 1.04 -0.51 4.01 5.04 2oz4H1 GLY 140 HA3 0.13 -0.04 0.33 -0.51 4.01 3.92 2oz4H1 CYS 141 H 0.24 0.29 0.21 -0.55 8.50 8.69 2oz4H1 CYS 141 HA 0.14 0.14 0.77 -0.75 4.58 4.88 2oz4H1 CYS 141 HB2 0.11 0.08 -0.32 -0.04 2.97 2.79 2oz4H1 CYS 141 HB3 0.12 -0.07 0.01 -0.04 2.97 2.99 2oz4H1 LEU 142 H 0.12 0.78 0.27 -0.55 8.37 9.00 2oz4H1 LEU 142 HA 0.11 0.11 0.84 -0.75 4.35 4.65 2oz4H1 LEU 142 HB2 0.12 -0.04 0.03 -0.04 1.64 1.71 2oz4H1 LEU 142 HB3 0.22 0.01 0.22 -0.04 1.64 2.05 2oz4H1 LEU 142 HG 0.17 0.00 -0.19 -0.04 1.64 1.58 2oz4H1 LEU 142 HD13 0.08 0.03 -0.07 -0.04 0.93 0.93 2oz4H1 LEU 142 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.95 2oz4H1 VAL 143 H 0.09 0.62 0.32 -0.55 8.24 8.72 2oz4H1 VAL 143 HA -0.04 0.18 0.81 -0.75 4.13 4.32 2oz4H1 VAL 143 HB 0.08 -0.03 0.09 -0.04 2.12 2.22 2oz4H1 VAL 143 HG13 -0.12 -0.01 -0.25 -0.04 0.97 0.55 2oz4H1 VAL 143 HG23 -0.06 0.00 -0.24 -0.04 0.95 0.61 2oz4H1 LYS 144 H -0.02 0.71 0.22 -0.55 8.42 8.77 2oz4H1 LYS 144 HA 0.10 0.03 0.75 -0.75 4.32 4.45 2oz4H1 LYS 144 HB2 0.15 -0.05 -0.07 -0.04 1.87 1.86 2oz4H1 LYS 144 HB3 0.14 0.06 0.11 -0.04 1.79 2.05 2oz4H1 LYS 144 HG2 0.08 0.05 -0.16 -0.04 1.46 1.39 2oz4H1 LYS 144 HG3 0.07 -0.04 0.02 -0.04 1.46 1.47 2oz4H1 LYS 144 HD2 0.13 -0.03 -0.04 -0.04 1.69 1.70 2oz4H1 LYS 144 HD3 0.20 0.01 -0.04 -0.04 1.68 1.81 2oz4H1 LYS 144 HE2 0.05 -0.02 -0.03 -0.04 2.99 2.94 2oz4H1 LYS 144 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 2oz4H1 GLY 145 H 0.01 0.30 0.32 -0.55 8.43 8.51 2oz4H1 GLY 145 HA2 -0.02 0.03 0.31 -0.51 4.01 3.81 2oz4H1 GLY 145 HA3 0.03 0.01 0.29 -0.51 4.01 3.83 2oz4H1 TYR 146 H -0.25 0.37 0.19 -0.55 8.29 8.04 2oz4H1 TYR 146 HA -0.00 0.33 0.62 -0.75 4.56 4.75 2oz4H1 TYR 146 HB2 -0.48 0.12 -0.03 -0.04 3.06 2.63 2oz4H1 TYR 146 HB3 -0.19 -0.04 -0.40 -0.04 2.98 2.31 2oz4H1 TYR 146 HD2 -0.08 0.09 -0.52 -0.04 7.15 6.60 2oz4H1 TYR 146 HE2 -0.07 0.00 -0.21 -0.04 6.85 6.53 2oz4H1 PHE 147 H 0.28 0.64 0.27 -0.55 8.34 8.98 2oz4H1 PHE 147 HA 0.30 -0.08 0.47 -0.75 4.62 4.56 2oz4H1 PHE 147 HB2 0.09 0.06 -0.14 -0.04 3.15 3.12 2oz4H1 PHE 147 HB3 0.11 0.09 0.04 -0.04 3.06 3.26 2oz4H1 PHE 147 HD2 0.17 0.05 -0.24 -0.04 7.28 7.22 2oz4H1 PHE 147 HE2 0.13 0.04 -0.14 -0.04 7.38 7.37 2oz4H1 PHE 147 HZ 0.10 -0.07 -0.10 -0.04 7.32 7.20 2oz4H1 PRO 148 HA -0.89 -0.00 0.29 -0.51 4.44 3.32 2oz4H1 PRO 148 HB2 -0.36 0.07 0.08 -0.04 2.28 2.02 2oz4H1 PRO 148 HB3 -0.92 -0.01 0.03 -0.04 2.02 1.08 2oz4H1 PRO 148 HG2 -0.13 0.20 -0.09 -0.04 2.03 1.97 2oz4H1 PRO 148 HG3 -0.15 -0.00 -0.01 -0.04 2.03 1.83 2oz4H1 PRO 148 HD2 0.03 0.03 0.23 -0.04 3.68 3.93 2oz4H1 PRO 148 HD3 0.02 0.10 0.14 -0.04 3.65 3.87 2oz4H1 GLU 149 H -0.38 0.03 0.04 -0.55 8.60 7.74 2oz4H1 GLU 149 HA -0.01 0.08 0.51 -0.75 4.29 4.11 2oz4H1 GLU 149 HB2 -0.26 -0.01 0.03 -0.04 2.09 1.81 2oz4H1 GLU 149 HB3 -0.15 0.02 0.06 -0.04 1.99 1.87 2oz4H1 GLU 149 HG2 -1.26 -0.03 -0.05 -0.04 2.34 0.96 2oz4H1 GLU 149 HG3 -0.60 0.01 -0.02 -0.04 2.34 1.69 2oz4H1 PRO 150 HA -0.04 -0.01 0.35 -0.51 4.44 4.23 2oz4H1 PRO 150 HB2 -0.03 0.07 0.03 -0.04 2.28 2.31 2oz4H1 PRO 150 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 2oz4H1 PRO 150 HG2 -0.04 0.05 -0.02 -0.04 2.03 1.98 2oz4H1 PRO 150 HG3 -0.03 0.01 0.03 -0.04 2.03 2.00 2oz4H1 PRO 150 HD2 -0.07 0.06 0.26 -0.04 3.68 3.88 2oz4H1 PRO 150 HD3 -0.05 0.13 0.20 -0.04 3.65 3.89 2oz4H1 VAL 151 H -0.04 0.21 0.15 -0.55 8.24 8.02 2oz4H1 VAL 151 HA -0.08 0.29 0.92 -0.75 4.13 4.52 2oz4H1 VAL 151 HB -0.20 -0.06 0.00 -0.04 2.12 1.82 2oz4H1 VAL 151 HG13 -0.24 0.01 -0.27 -0.04 0.97 0.44 2oz4H1 VAL 151 HG23 -0.81 -0.02 -0.27 -0.04 0.95 -0.18 2oz4H1 THR 152 H -0.08 0.68 0.29 -0.55 8.28 8.62 2oz4H1 THR 152 HA -0.04 0.13 0.86 -0.75 4.39 4.59 2oz4H1 THR 152 HB -0.06 -0.00 0.18 -0.04 4.32 4.40 2oz4H1 THR 152 HG23 -0.04 0.01 -0.19 -0.04 1.22 0.95 2oz4H1 VAL 153 H -0.05 0.24 0.14 -0.55 8.24 8.02 2oz4H1 VAL 153 HA -0.16 0.23 0.92 -0.75 4.13 4.36 2oz4H1 VAL 153 HB -0.03 0.00 0.04 -0.04 2.12 2.09 2oz4H1 VAL 153 HG13 -0.25 -0.01 -0.25 -0.04 0.97 0.42 2oz4H1 VAL 153 HG23 -0.08 -0.01 -0.24 -0.04 0.95 0.58 2oz4H1 THR 154 H -0.25 0.57 0.20 -0.55 8.28 8.25 2oz4H1 THR 154 HA 0.01 0.22 0.57 -0.75 4.39 4.43 2oz4H1 THR 154 HB 0.02 -0.14 0.09 -0.04 4.32 4.25 2oz4H1 THR 154 HG23 -0.02 0.03 -0.28 -0.04 1.22 0.90 2oz4H1 TRP 155 H 0.21 0.26 0.09 -0.55 7.97 7.97 2oz4H1 TRP 155 HA 0.00 0.25 1.10 -0.75 4.62 5.21 2oz4H1 TRP 155 HB2 -0.01 0.15 0.09 -0.04 3.23 3.42 2oz4H1 TRP 155 HB3 0.00 0.01 -0.02 -0.04 3.23 3.18 2oz4H1 TRP 155 HD1 -0.02 0.05 -0.22 -0.04 7.22 6.99 2oz4H1 TRP 155 HE1 -0.01 -0.01 -0.31 -0.04 10.20 9.83 2oz4H1 TRP 155 HE3 0.01 -0.01 -0.30 -0.04 7.59 7.25 2oz4H1 TRP 155 HZ2 0.02 -0.01 -0.50 -0.04 7.44 6.91 2oz4H1 TRP 155 HZ3 0.01 0.01 -0.27 -0.04 7.13 6.84 2oz4H1 TRP 155 HH2 0.00 0.19 -0.41 -0.04 7.19 6.93 2oz4H1 ASN 156 H 0.14 0.54 0.22 -0.55 8.53 8.89 2oz4H1 ASN 156 HA 0.08 0.06 0.31 -0.75 4.76 4.46 2oz4H1 ASN 156 HB2 0.12 -0.02 0.08 -0.04 2.88 3.02 2oz4H1 ASN 156 HB3 0.09 0.07 0.17 -0.04 2.79 3.08 2oz4H1 ASN 156 HD21 0.14 0.19 0.09 -0.04 7.03 7.42 2oz4H1 ASN 156 HD22 0.10 -0.01 -0.00 -0.04 7.74 7.79 2oz4H1 SER 157 H 0.02 0.09 -0.20 -0.55 8.46 7.82 2oz4H1 SER 157 HA 0.00 0.05 0.16 -0.75 4.49 3.94 2oz4H1 SER 157 HB2 0.02 0.17 0.04 -0.04 3.95 4.14 2oz4H1 SER 157 HB3 0.01 0.03 0.11 -0.04 3.93 4.04 2oz4H1 GLY 158 H 0.06 -0.06 -0.47 -0.55 8.43 7.41 2oz4H1 GLY 158 HA2 0.07 -0.07 0.17 -0.51 4.01 3.67 2oz4H1 GLY 158 HA3 0.03 0.10 0.33 -0.51 4.01 3.96 2oz4H1 SER 159 H 0.08 0.30 -0.36 -0.55 8.46 7.93 2oz4H1 SER 159 HA 0.04 0.08 0.53 -0.75 4.49 4.38 2oz4H1 SER 159 HB2 0.07 -0.08 0.16 -0.04 3.95 4.07 2oz4H1 SER 159 HB3 0.04 -0.07 0.02 -0.04 3.93 3.88 2oz4H1 LEU 160 H 0.11 0.24 -0.04 -0.55 8.37 8.13 2oz4H1 LEU 160 HA 0.01 0.07 0.58 -0.75 4.35 4.26 2oz4H1 LEU 160 HB2 0.09 -0.08 0.10 -0.04 1.64 1.71 2oz4H1 LEU 160 HB3 -0.08 0.10 -0.01 -0.04 1.64 1.61 2oz4H1 LEU 160 HG 0.08 -0.05 -0.05 -0.04 1.64 1.58 2oz4H1 LEU 160 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2oz4H1 LEU 160 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 2oz4H1 SER 161 H 0.01 0.32 0.07 -0.55 8.46 8.31 2oz4H1 SER 161 HA 0.04 0.07 0.49 -0.75 4.49 4.33 2oz4H1 SER 161 HB2 0.00 -0.04 0.01 -0.04 3.95 3.88 2oz4H1 SER 161 HB3 0.02 0.16 0.02 -0.04 3.93 4.08 2oz4H1 SER 162 H -0.03 0.04 0.10 -0.55 8.46 8.03 2oz4H1 SER 162 HA -0.07 0.05 0.46 -0.75 4.49 4.18 2oz4H1 SER 162 HB2 -0.03 -0.00 0.13 -0.04 3.95 4.00 2oz4H1 SER 162 HB3 -0.04 0.02 0.07 -0.04 3.93 3.94 2oz4H1 GLY 163 H -0.12 0.09 0.19 -0.55 8.43 8.04 2oz4H1 GLY 163 HA2 -0.15 -0.01 0.31 -0.51 4.01 3.66 2oz4H1 GLY 163 HA3 -0.12 0.13 0.48 -0.51 4.01 4.00 2oz4H1 VAL 164 H -0.21 0.12 -0.02 -0.55 8.24 7.58 2oz4H1 VAL 164 HA -0.20 0.29 1.02 -0.75 4.13 4.49 2oz4H1 VAL 164 HB -0.06 0.04 0.09 -0.04 2.12 2.15 2oz4H1 VAL 164 HG13 0.13 -0.02 -0.16 -0.04 0.97 0.88 2oz4H1 VAL 164 HG23 -0.13 0.02 -0.28 -0.04 0.95 0.51 2oz4H1 HIS 165 H -0.04 0.55 0.19 -0.55 8.41 8.57 2oz4H1 HIS 165 HA -0.20 0.17 0.88 -0.75 4.63 4.72 2oz4H1 HIS 165 HB2 -0.22 -0.04 0.12 -0.04 3.26 3.08 2oz4H1 HIS 165 HB3 -0.73 0.01 -0.04 -0.04 3.20 2.40 2oz4H1 HIS 165 HD2 -0.06 0.02 -0.20 -0.04 6.97 6.69 2oz4H1 HIS 165 HE1 -0.05 -0.02 -0.05 -0.04 7.75 7.59 2oz4H1 THR 166 H -0.09 0.23 0.07 -0.55 8.28 7.93 2oz4H1 THR 166 HA 0.05 0.12 1.10 -0.75 4.39 4.90 2oz4H1 THR 166 HB 0.00 -0.02 0.17 -0.04 4.32 4.43 2oz4H1 THR 166 HG23 0.06 0.02 -0.08 -0.04 1.22 1.19 2oz4H1 PHE 167 H 0.28 0.48 0.26 -0.55 8.34 8.81 2oz4H1 PHE 167 HA 0.07 0.10 0.45 -0.75 4.62 4.48 2oz4H1 PHE 167 HB2 0.07 -0.07 0.10 -0.04 3.15 3.20 2oz4H1 PHE 167 HB3 0.05 0.07 0.04 -0.04 3.06 3.18 2oz4H1 PHE 167 HD2 0.06 0.04 -0.13 -0.04 7.28 7.20 2oz4H1 PHE 167 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.22 2oz4H1 PHE 167 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.14 2oz4H1 PRO 168 HA 0.10 -0.02 0.54 -0.51 4.44 4.55 2oz4H1 PRO 168 HB2 0.10 0.03 0.06 -0.04 2.28 2.43 2oz4H1 PRO 168 HB3 0.08 0.02 0.13 -0.04 2.02 2.20 2oz4H1 PRO 168 HG2 0.09 0.01 0.11 -0.04 2.03 2.20 2oz4H1 PRO 168 HG3 0.07 0.05 0.13 -0.04 2.03 2.24 2oz4H1 PRO 168 HD2 0.22 0.05 0.21 -0.04 3.68 4.13 2oz4H1 PRO 168 HD3 0.09 0.19 0.26 -0.04 3.65 4.15 2oz4H1 ALA 169 H 0.10 0.02 0.21 -0.55 8.40 8.19 2oz4H1 ALA 169 HA 0.15 0.24 0.56 -0.75 4.34 4.53 2oz4H1 ALA 169 HB3 0.16 -0.04 0.02 -0.04 1.41 1.51 2oz4H1 VAL 170 H 0.11 0.49 0.36 -0.55 8.24 8.65 2oz4H1 VAL 170 HA 0.09 0.13 0.87 -0.75 4.13 4.47 2oz4H1 VAL 170 HB 0.01 0.00 0.04 -0.04 2.12 2.13 2oz4H1 VAL 170 HG13 0.05 0.04 -0.16 -0.04 0.97 0.86 2oz4H1 VAL 170 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 2oz4H1 LEU 171 H -0.05 0.16 0.13 -0.55 8.37 8.06 2oz4H1 LEU 171 HA -0.40 0.19 0.55 -0.75 4.35 3.94 2oz4H1 LEU 171 HB2 -0.52 0.01 -0.02 -0.04 1.64 1.07 2oz4H1 LEU 171 HB3 -0.18 0.00 0.09 -0.04 1.64 1.51 2oz4H1 LEU 171 HG -0.24 -0.11 -0.26 -0.04 1.64 0.99 2oz4H1 LEU 171 HD13 -0.72 0.03 -0.37 -0.04 0.93 -0.18 2oz4H1 LEU 171 HD23 -0.15 0.01 -0.07 -0.04 0.89 0.64 2oz4H1 GLN 172 H -0.18 0.69 0.13 -0.55 8.47 8.56 2oz4H1 GLN 172 HA -0.08 0.03 0.64 -0.75 4.36 4.19 2oz4H1 GLN 172 HB2 -0.06 0.03 -0.23 -0.04 2.15 1.85 2oz4H1 GLN 172 HB3 -0.06 0.05 0.11 -0.04 2.02 2.08 2oz4H1 GLN 172 HG2 -0.04 -0.01 0.09 -0.04 2.40 2.39 2oz4H1 GLN 172 HG3 -0.03 0.00 -0.02 -0.04 2.39 2.30 2oz4H1 GLN 172 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 2oz4H1 GLN 172 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 2oz4H1 SER 173 H -0.09 0.13 0.06 -0.55 8.46 8.01 2oz4H1 SER 173 HA -0.08 0.00 0.35 -0.75 4.49 4.01 2oz4H1 SER 173 HB2 -0.06 0.21 0.07 -0.04 3.95 4.14 2oz4H1 SER 173 HB3 -0.06 0.02 0.15 -0.04 3.93 4.00 2oz4H1 ASP 174 H -0.15 0.03 -0.06 -0.55 8.40 7.67 2oz4H1 ASP 174 HA -0.25 -0.04 0.23 -0.75 4.63 3.81 2oz4H1 ASP 174 HB2 -0.17 0.23 -0.10 -0.04 2.71 2.64 2oz4H1 ASP 174 HB3 -0.30 -0.02 0.11 -0.04 2.70 2.45 2oz4H1 LEU 175 H -0.19 0.10 -0.68 -0.55 8.37 7.05 2oz4H1 LEU 175 HA -0.03 0.20 0.74 -0.75 4.35 4.51 2oz4H1 LEU 175 HB2 -0.08 0.11 -0.01 -0.04 1.64 1.62 2oz4H1 LEU 175 HB3 -0.06 -0.07 -0.06 -0.04 1.64 1.42 2oz4H1 LEU 175 HG -0.09 0.02 -0.48 -0.04 1.64 1.05 2oz4H1 LEU 175 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 2oz4H1 LEU 175 HD23 0.04 0.02 -0.27 -0.04 0.89 0.64 2oz4H1 TYR 176 H -0.04 0.81 0.29 -0.55 8.29 8.80 2oz4H1 TYR 176 HA -0.18 0.15 0.59 -0.75 4.56 4.38 2oz4H1 TYR 176 HB2 -1.12 0.14 -0.00 -0.04 3.06 2.04 2oz4H1 TYR 176 HB3 -0.53 -0.04 -0.08 -0.04 2.98 2.29 2oz4H1 TYR 176 HD2 0.02 0.10 -0.17 -0.04 7.15 7.05 2oz4H1 TYR 176 HE2 0.06 0.02 -0.10 -0.04 6.85 6.79 2oz4H1 THR 177 H 0.00 0.38 0.33 -0.55 8.28 8.44 2oz4H1 THR 177 HA 0.02 0.15 0.91 -0.75 4.39 4.73 2oz4H1 THR 177 HB 0.01 0.02 0.14 -0.04 4.32 4.45 2oz4H1 THR 177 HG23 0.05 -0.01 -0.15 -0.04 1.22 1.08 2oz4H1 LEU 178 H 0.21 0.78 0.32 -0.55 8.37 9.14 2oz4H1 LEU 178 HA 0.16 0.19 0.87 -0.75 4.35 4.81 2oz4H1 LEU 178 HB2 0.27 -0.10 -0.11 -0.04 1.64 1.66 2oz4H1 LEU 178 HB3 0.28 0.02 0.04 -0.04 1.64 1.94 2oz4H1 LEU 178 HG 0.17 0.19 0.13 -0.04 1.64 2.10 2oz4H1 LEU 178 HD13 0.11 -0.05 0.00 -0.04 0.93 0.95 2oz4H1 LEU 178 HD23 0.09 -0.03 -0.29 -0.04 0.89 0.62 2oz4H1 SER 179 H 0.21 0.32 0.24 -0.55 8.46 8.68 2oz4H1 SER 179 HA 0.15 0.25 0.93 -0.75 4.49 5.07 2oz4H1 SER 179 HB2 0.13 0.00 0.08 -0.04 3.95 4.12 2oz4H1 SER 179 HB3 0.08 0.00 -0.09 -0.04 3.93 3.88 2oz4H1 SER 180 H 0.25 0.37 0.35 -0.55 8.46 8.88 2oz4H1 SER 180 HA 0.33 0.21 0.93 -0.75 4.49 5.20 2oz4H1 SER 180 HB2 0.18 0.00 -0.12 -0.04 3.95 3.97 2oz4H1 SER 180 HB3 0.32 -0.04 -0.06 -0.04 3.93 4.11 2oz4H1 SER 181 H 0.23 0.48 0.27 -0.55 8.46 8.90 2oz4H1 SER 181 HA 0.14 0.27 1.07 -0.75 4.49 5.21 2oz4H1 SER 181 HB2 0.35 -0.04 -0.11 -0.04 3.95 4.11 2oz4H1 SER 181 HB3 0.22 -0.05 0.10 -0.04 3.93 4.16 2oz4H1 VAL 182 H -0.27 0.68 0.30 -0.55 8.24 8.40 2oz4H1 VAL 182 HA -0.34 0.30 0.81 -0.75 4.13 4.14 2oz4H1 VAL 182 HB -1.49 0.02 -0.20 -0.04 2.12 0.41 2oz4H1 VAL 182 HG13 -1.40 -0.03 -0.14 -0.04 0.97 -0.65 2oz4H1 VAL 182 HG23 -0.56 0.01 -0.22 -0.04 0.95 0.15 2oz4H1 THR 183 H -0.22 0.50 0.21 -0.55 8.28 8.23 2oz4H1 THR 183 HA -0.19 0.22 1.13 -0.75 4.39 4.80 2oz4H1 THR 183 HB -0.08 -0.03 0.14 -0.04 4.32 4.31 2oz4H1 THR 183 HG23 -0.07 0.02 -0.21 -0.04 1.22 0.93 2oz4H1 VAL 184 H -0.17 0.43 0.16 -0.55 8.24 8.11 2oz4H1 VAL 184 HA -0.08 0.17 0.82 -0.75 4.13 4.29 2oz4H1 VAL 184 HB -0.03 0.01 0.03 -0.04 2.12 2.09 2oz4H1 VAL 184 HG13 -0.14 -0.02 -0.25 -0.04 0.97 0.52 2oz4H1 VAL 184 HG23 -0.12 0.01 -0.19 -0.04 0.95 0.62 2oz4H1 PRO 185 HA 0.00 0.10 0.52 -0.51 4.44 4.55 2oz4H1 PRO 185 HB2 0.03 -0.12 0.10 -0.04 2.28 2.25 2oz4H1 PRO 185 HB3 0.02 0.06 0.16 -0.04 2.02 2.21 2oz4H1 PRO 185 HG2 0.01 0.05 0.10 -0.04 2.03 2.14 2oz4H1 PRO 185 HG3 -0.00 0.09 0.11 -0.04 2.03 2.19 2oz4H1 PRO 185 HD2 -0.01 0.11 0.19 -0.04 3.68 3.94 2oz4H1 PRO 185 HD3 -0.03 0.19 0.19 -0.04 3.65 3.97 2oz4H1 SER 186 H 0.03 0.35 0.33 -0.55 8.46 8.63 2oz4H1 SER 186 HA 0.12 0.13 0.52 -0.75 4.49 4.52 2oz4H1 SER 186 HB2 0.09 0.06 0.07 -0.04 3.95 4.12 2oz4H1 SER 186 HB3 0.05 -0.15 -0.00 -0.04 3.93 3.78 2oz4H1 SER 187 H 0.05 0.05 -0.15 -0.55 8.46 7.86 2oz4H1 SER 187 HA 0.05 0.15 0.63 -0.75 4.49 4.57 2oz4H1 SER 187 HB2 0.03 0.02 0.05 -0.04 3.95 4.01 2oz4H1 SER 187 HB3 0.03 0.02 0.09 -0.04 3.93 4.03 2oz4H1 THR 188 H 0.08 0.25 -0.41 -0.55 8.28 7.65 2oz4H1 THR 188 HA 0.06 0.12 0.65 -0.75 4.39 4.47 2oz4H1 THR 188 HB 0.07 -0.02 0.15 -0.04 4.32 4.48 2oz4H1 THR 188 HG23 0.04 -0.03 -0.05 -0.04 1.22 1.14 2oz4H1 TRP 189 H 0.18 0.39 -0.56 -0.55 7.97 7.43 2oz4H1 TRP 189 HA 0.01 0.02 0.51 -0.75 4.62 4.40 2oz4H1 TRP 189 HB2 -0.01 0.11 -0.22 -0.04 3.23 3.08 2oz4H1 TRP 189 HB3 -0.01 -0.02 -0.04 -0.04 3.23 3.12 2oz4H1 TRP 189 HD1 0.02 0.10 0.01 -0.04 7.22 7.30 2oz4H1 TRP 189 HE1 0.05 0.03 0.08 -0.04 10.20 10.32 2oz4H1 TRP 189 HE3 0.00 -0.02 -0.25 -0.04 7.59 7.29 2oz4H1 TRP 189 HZ2 0.04 0.13 -0.26 -0.04 7.44 7.31 2oz4H1 TRP 189 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.02 2oz4H1 TRP 189 HH2 0.02 -0.05 -0.09 -0.04 7.19 7.04 2oz4H1 PRO 190 HA -1.19 0.18 0.30 -0.51 4.44 3.22 2oz4H1 PRO 190 HB2 -0.65 0.03 0.17 -0.04 2.28 1.79 2oz4H1 PRO 190 HB3 -1.90 0.05 0.11 -0.04 2.02 0.24 2oz4H1 PRO 190 HG2 -0.39 0.01 -0.00 -0.04 2.03 1.62 2oz4H1 PRO 190 HG3 -0.65 0.02 0.09 -0.04 2.03 1.44 2oz4H1 PRO 190 HD2 -0.23 0.07 0.13 -0.04 3.68 3.61 2oz4H1 PRO 190 HD3 -0.38 0.13 0.37 -0.04 3.65 3.72 2oz4H1 SER 191 H -0.10 0.06 -0.21 -0.55 8.46 7.67 2oz4H1 SER 191 HA -0.09 0.08 0.50 -0.75 4.49 4.23 2oz4H1 SER 191 HB2 -0.02 -0.03 -0.00 -0.04 3.95 3.86 2oz4H1 SER 191 HB3 -0.03 0.02 0.03 -0.04 3.93 3.90 2oz4H1 GLU 192 H 0.02 0.17 -0.27 -0.55 8.60 7.97 2oz4H1 GLU 192 HA 0.02 0.13 0.82 -0.75 4.29 4.51 2oz4H1 GLU 192 HB2 0.10 0.24 0.06 -0.04 2.09 2.45 2oz4H1 GLU 192 HB3 0.07 -0.02 0.06 -0.04 1.99 2.06 2oz4H1 GLU 192 HG2 0.03 0.02 -0.05 -0.04 2.34 2.29 2oz4H1 GLU 192 HG3 0.03 -0.08 -0.18 -0.04 2.34 2.07 2oz4H1 THR 193 H 0.06 0.07 0.10 -0.55 8.28 7.97 2oz4H1 THR 193 HA 0.11 0.13 0.36 -0.75 4.39 4.24 2oz4H1 THR 193 HB 0.08 -0.03 0.02 -0.04 4.32 4.35 2oz4H1 THR 193 HG23 0.10 -0.01 -0.11 -0.04 1.22 1.15 2oz4H1 VAL 194 H 0.27 0.22 0.13 -0.55 8.24 8.32 2oz4H1 VAL 194 HA 0.23 0.10 0.69 -0.75 4.13 4.39 2oz4H1 VAL 194 HB 0.36 0.01 0.15 -0.04 2.12 2.59 2oz4H1 VAL 194 HG13 0.18 -0.01 -0.17 -0.04 0.97 0.93 2oz4H1 VAL 194 HG23 0.21 0.04 -0.23 -0.04 0.95 0.93 2oz4H1 THR 195 H 0.24 0.15 0.09 -0.55 8.28 8.21 2oz4H1 THR 195 HA 0.15 0.30 0.95 -0.75 4.39 5.04 2oz4H1 THR 195 HB 0.07 -0.12 -0.03 -0.04 4.32 4.19 2oz4H1 THR 195 HG23 0.01 0.03 -0.49 -0.04 1.22 0.72 2oz4H1 CYS 196 H -0.07 0.74 0.23 -0.55 8.50 8.85 2oz4H1 CYS 196 HA -1.09 0.15 0.84 -0.75 4.58 3.72 2oz4H1 CYS 196 HB2 -0.74 0.06 0.02 -0.04 2.97 2.27 2oz4H1 CYS 196 HB3 -0.29 -0.04 0.17 -0.04 2.97 2.78 2oz4H1 ASN 197 H -0.46 0.69 0.28 -0.55 8.53 8.49 2oz4H1 ASN 197 HA -0.15 0.27 0.85 -0.75 4.76 4.98 2oz4H1 ASN 197 HB2 -0.14 -0.12 -0.02 -0.04 2.88 2.56 2oz4H1 ASN 197 HB3 -0.09 0.11 -0.03 -0.04 2.79 2.73 2oz4H1 ASN 197 HD21 -0.02 0.02 -0.11 -0.04 7.03 6.88 2oz4H1 ASN 197 HD22 -0.04 0.11 -0.09 -0.04 7.74 7.68 2oz4H1 VAL 198 H -0.16 0.41 0.19 -0.55 8.24 8.13 2oz4H1 VAL 198 HA -0.16 0.20 0.79 -0.75 4.13 4.21 2oz4H1 VAL 198 HB -0.13 -0.05 -0.01 -0.04 2.12 1.89 2oz4H1 VAL 198 HG13 -0.15 -0.01 -0.23 -0.04 0.97 0.54 2oz4H1 VAL 198 HG23 -0.19 0.00 -0.21 -0.04 0.95 0.51 2oz4H1 ALA 199 H -0.11 0.32 0.18 -0.55 8.40 8.24 2oz4H1 ALA 199 HA -0.05 0.22 0.77 -0.75 4.34 4.52 2oz4H1 ALA 199 HB3 -0.06 0.00 0.01 -0.04 1.41 1.32 2oz4H1 HIS 200 H 0.01 0.47 0.08 -0.55 8.41 8.42 2oz4H1 HIS 200 HA -0.14 0.29 0.96 -0.75 4.63 4.98 2oz4H1 HIS 200 HB2 -0.21 0.01 -0.08 -0.04 3.26 2.94 2oz4H1 HIS 200 HB3 -0.09 -0.07 0.18 -0.04 3.20 3.17 2oz4H1 HIS 200 HD2 -0.23 0.18 -0.01 -0.04 6.97 6.87 2oz4H1 HIS 200 HE1 0.07 0.17 -0.21 -0.04 7.75 7.74 2oz4H1 PRO 201 HA -0.10 0.04 0.33 -0.51 4.44 4.21 2oz4H1 PRO 201 HB2 -0.13 0.08 0.02 -0.04 2.28 2.20 2oz4H1 PRO 201 HB3 -0.08 0.05 0.06 -0.04 2.02 2.01 2oz4H1 PRO 201 HG2 -0.08 0.06 0.02 -0.04 2.03 1.99 2oz4H1 PRO 201 HG3 -0.07 0.02 0.01 -0.04 2.03 1.95 2oz4H1 PRO 201 HD2 -0.14 0.32 0.17 -0.04 3.68 3.99 2oz4H1 PRO 201 HD3 -0.08 0.15 -0.22 -0.04 3.65 3.46 2oz4H1 ALA 202 H -0.52 0.18 -0.26 -0.55 8.40 7.25 2oz4H1 ALA 202 HA -0.14 0.09 0.38 -0.75 4.34 3.91 2oz4H1 ALA 202 HB3 -0.29 0.02 0.01 -0.04 1.41 1.11 2oz4H1 SER 203 H -0.33 0.22 -0.19 -0.55 8.46 7.61 2oz4H1 SER 203 HA 0.02 0.18 0.73 -0.75 4.49 4.67 2oz4H1 SER 203 HB2 0.12 0.00 0.05 -0.04 3.95 4.07 2oz4H1 SER 203 HB3 0.25 0.02 -0.15 -0.04 3.93 4.00 2oz4H1 SER 204 H -0.08 0.24 -0.36 -0.55 8.46 7.71 2oz4H1 SER 204 HA -0.04 0.01 0.25 -0.75 4.49 3.95 2oz4H1 SER 204 HB2 -0.01 0.14 0.14 -0.04 3.95 4.18 2oz4H1 SER 204 HB3 -0.02 -0.08 0.16 -0.04 3.93 3.95 2oz4H1 THR 205 H 0.00 0.28 -0.08 -0.55 8.28 7.93 2oz4H1 THR 205 HA -0.00 0.20 0.73 -0.75 4.39 4.57 2oz4H1 THR 205 HB 0.05 -0.13 0.06 -0.04 4.32 4.26 2oz4H1 THR 205 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.08 2oz4H1 LYS 206 H -0.02 0.18 -0.02 -0.55 8.42 8.01 2oz4H1 LYS 206 HA -0.04 0.28 0.71 -0.75 4.32 4.51 2oz4H1 LYS 206 HB2 -0.03 0.04 -0.25 -0.04 1.87 1.59 2oz4H1 LYS 206 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.79 2oz4H1 LYS 206 HG2 -0.03 -0.04 -0.09 -0.04 1.46 1.25 2oz4H1 LYS 206 HG3 -0.04 0.09 -0.01 -0.04 1.46 1.45 2oz4H1 LYS 206 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.56 2oz4H1 LYS 206 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.55 2oz4H1 LYS 206 HE2 -0.02 -0.03 -0.08 -0.04 2.99 2.81 2oz4H1 LYS 206 HE3 -0.03 0.01 -0.09 -0.04 2.99 2.84 2oz4H1 VAL 207 H -0.06 0.20 0.07 -0.55 8.24 7.89 2oz4H1 VAL 207 HA -0.04 0.13 0.70 -0.75 4.13 4.17 2oz4H1 VAL 207 HB -0.08 -0.03 0.04 -0.04 2.12 2.01 2oz4H1 VAL 207 HG13 -0.05 0.00 -0.07 -0.04 0.97 0.82 2oz4H1 VAL 207 HG23 -0.05 0.01 -0.03 -0.04 0.95 0.84 2oz4H1 ASP 208 H -0.03 0.19 0.10 -0.55 8.40 8.12 2oz4H1 ASP 208 HA -0.07 0.32 0.86 -0.75 4.63 4.98 2oz4H1 ASP 208 HB2 -0.01 -0.00 0.14 -0.04 2.71 2.80 2oz4H1 ASP 208 HB3 -0.02 -0.06 -0.06 -0.04 2.70 2.52 2oz4H1 LYS 209 H -0.07 0.45 0.13 -0.55 8.42 8.37 2oz4H1 LYS 209 HA 0.02 0.14 0.84 -0.75 4.32 4.56 2oz4H1 LYS 209 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 2oz4H1 LYS 209 HB3 0.04 0.08 -0.05 -0.04 1.79 1.82 2oz4H1 LYS 209 HG2 -0.04 -0.12 -0.17 -0.04 1.46 1.09 2oz4H1 LYS 209 HG3 -0.02 0.08 -0.18 -0.04 1.46 1.30 2oz4H1 LYS 209 HD2 0.05 0.03 0.03 -0.04 1.69 1.76 2oz4H1 LYS 209 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 2oz4H1 LYS 209 HE2 -0.02 -0.10 -0.01 -0.04 2.99 2.82 2oz4H1 LYS 209 HE3 -0.00 0.25 0.08 -0.04 2.99 3.28 2oz4H1 LYS 210 H 0.06 0.18 0.19 -0.55 8.42 8.30 2oz4H1 LYS 210 HA 0.14 0.12 0.76 -0.75 4.32 4.57 2oz4H1 LYS 210 HB2 0.08 -0.00 0.10 -0.04 1.87 2.00 2oz4H1 LYS 210 HB3 0.11 0.06 -0.07 -0.04 1.79 1.85 2oz4H1 LYS 210 HG2 0.08 -0.03 -0.10 -0.04 1.46 1.37 2oz4H1 LYS 210 HG3 0.06 -0.02 -0.08 -0.04 1.46 1.38 2oz4H1 LYS 210 HD2 0.04 0.02 0.02 -0.04 1.69 1.72 2oz4H1 LYS 210 HD3 0.05 0.02 -0.03 -0.04 1.68 1.68 2oz4H1 LYS 210 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.93 2oz4H1 LYS 210 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2oz4H1 ILE 211 H 0.27 0.50 0.29 -0.55 8.25 8.76 2oz4H1 ILE 211 HA 0.22 0.04 0.56 -0.75 4.18 4.25 2oz4H1 ILE 211 HB 0.44 -0.02 0.22 -0.04 1.89 2.49 2oz4H1 ILE 211 HG12 0.35 0.10 0.09 -0.04 1.49 1.99 2oz4H1 ILE 211 HG13 0.29 -0.02 0.04 -0.04 1.21 1.47 2oz4H1 ILE 211 HG23 0.22 -0.01 -0.17 -0.04 0.93 0.93 2oz4H1 ILE 211 HD13 0.23 -0.02 -0.03 -0.04 0.88 1.02 2oz4H1 VAL 212 H 0.17 0.17 0.15 -0.55 8.24 8.18 2oz4H1 VAL 212 HA 0.10 0.13 0.57 -0.75 4.13 4.17 2oz4H1 VAL 212 HB 0.08 -0.03 0.03 -0.04 2.12 2.16 2oz4H1 VAL 212 HG13 0.09 -0.01 -0.04 -0.04 0.97 0.98 2oz4H1 VAL 212 HG23 0.03 0.05 -0.02 -0.04 0.95 0.97 2oz4H1 PRO 213 HA 0.27 0.02 0.49 -0.51 4.44 4.71 2oz4H1 PRO 213 HB2 -0.07 0.01 0.03 -0.04 2.28 2.21 2oz4H1 PRO 213 HB3 -0.13 0.02 0.07 -0.04 2.02 1.95 2oz4H1 PRO 213 HG2 -0.28 0.02 0.10 -0.04 2.03 1.83 2oz4H1 PRO 213 HG3 -0.72 0.04 0.10 -0.04 2.03 1.41 2oz4H1 PRO 213 HD2 -0.07 0.05 0.21 -0.04 3.68 3.83 2oz4H1 PRO 213 HD3 -0.13 0.20 0.26 -0.04 3.65 3.93 2oz4H1 ARG 214 H 0.17 0.26 0.01 -0.55 8.46 8.34 2oz4H1 ARG 214 HA 0.05 0.17 0.62 -0.75 4.34 4.43 2oz4H1 ARG 214 HB2 0.09 0.07 -0.20 -0.04 1.90 1.83 2oz4H1 ARG 214 HB3 0.09 0.10 0.00 -0.04 1.80 1.95 2oz4H1 ARG 214 HG2 0.04 -0.05 0.04 -0.04 1.67 1.66 2oz4H1 ARG 214 HG3 0.04 -0.00 0.02 -0.04 1.67 1.69 2oz4H1 ARG 214 HD2 0.05 0.02 0.00 -0.04 3.22 3.26 2oz4H1 ARG 214 HD3 0.04 0.02 0.04 -0.04 3.22 3.28