============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. HIS 32 0.900 93.430 31.438 -51.812 -99.200 -91.000 TYR 33 0.840 90.354 23.943 -49.333 -99.200 -91.000 TRP 34 1.040 97.231 26.162 -52.271 -99.200 -91.000 TRP6 34 1.020 97.694 27.619 -54.062 -99.200 -91.000 TRP 36 1.040 101.209 18.532 -55.807 -99.200 -91.000 TRP6 36 1.020 102.780 19.429 -57.332 -99.200 -91.000 TRP 47 1.040 92.250 16.080 -57.117 -99.200 -91.000 TRP6 47 1.020 91.485 14.874 -55.239 -99.200 -91.000 TYR 50 0.840 91.492 18.965 -50.825 -99.200 -91.000 TYR 52 0.840 92.000 25.487 -45.609 -99.200 -91.000 TYR 53 0.840 95.354 28.740 -44.343 -99.200 -91.000 TYR 59 0.840 97.168 12.541 -49.223 -99.200 -91.000 PHE 78 1.000 100.753 22.834 -54.093 -99.200 -91.000 TYR 93 0.840 103.402 13.068 -61.557 -99.200 -91.000 TYR 94 0.840 99.696 19.509 -66.210 -99.200 -91.000 PHE 104 1.000 79.631 29.933 -46.339 -99.200 -91.000 TYR 105 0.840 80.829 33.794 -49.195 -99.200 -91.000 TYR 108 0.840 83.057 23.736 -53.981 -99.200 -91.000 TRP 113 1.040 94.685 24.151 -64.189 -99.200 -91.000 TRP6 113 1.020 94.604 21.796 -64.304 -99.200 -91.000 PHE 132 1.000 125.308 16.785 -84.034 -99.200 -91.000 TYR 155 0.840 116.385 14.702 -76.028 -99.200 -91.000 PHE 156 1.000 116.085 8.211 -70.566 -99.200 -91.000 TRP 164 1.040 114.392 28.275 -83.745 -99.200 -91.000 TRP6 164 1.020 116.339 27.612 -84.907 -99.200 -91.000 HIS 174 0.900 105.592 24.332 -88.145 -99.200 -91.000 PHE 176 1.000 108.857 18.535 -87.342 -99.200 -91.000 TYR 186 0.840 112.704 9.883 -75.440 -99.200 -91.000 TYR 204 0.840 117.644 33.405 -89.079 -99.200 -91.000 HIS 210 0.900 118.233 16.668 -71.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hi1B1 GLN 1 HA 0.01 -0.06 0.18 -0.75 4.36 3.73 3hi1B1 GLN 1 HB2 0.02 0.02 -0.05 -0.04 2.15 2.09 3hi1B1 GLN 1 HB3 0.02 -0.05 0.08 -0.04 2.02 2.02 3hi1B1 GLN 1 HG2 0.01 -0.03 0.05 -0.04 2.40 2.39 3hi1B1 GLN 1 HG3 0.01 -0.01 0.04 -0.04 2.39 2.39 3hi1B1 GLN 1 HE21 0.01 -0.01 0.01 -0.04 6.97 6.95 3hi1B1 GLN 1 HE22 0.01 -0.01 0.02 -0.04 7.69 7.66 3hi1B1 VAL 2 H 0.01 0.03 0.07 -0.55 8.24 7.80 3hi1B1 VAL 2 HA 0.03 0.17 0.56 -0.75 4.13 4.13 3hi1B1 VAL 2 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 3hi1B1 VAL 2 HG13 0.10 -0.02 -0.19 -0.04 0.97 0.81 3hi1B1 VAL 2 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 3hi1B1 GLN 3 H 0.04 0.69 0.45 -0.55 8.47 9.10 3hi1B1 GLN 3 HA 0.07 0.14 1.00 -0.75 4.36 4.81 3hi1B1 GLN 3 HB2 0.03 -0.05 0.08 -0.04 2.15 2.18 3hi1B1 GLN 3 HB3 0.05 0.02 0.02 -0.04 2.02 2.07 3hi1B1 GLN 3 HG2 0.04 0.07 -0.45 -0.04 2.40 2.02 3hi1B1 GLN 3 HG3 0.03 0.24 -0.19 -0.04 2.39 2.43 3hi1B1 GLN 3 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 3hi1B1 GLN 3 HE22 0.03 0.04 -0.10 -0.04 7.69 7.61 3hi1B1 LEU 4 H 0.10 0.27 0.18 -0.55 8.37 8.38 3hi1B1 LEU 4 HA 0.06 0.29 0.84 -0.75 4.35 4.79 3hi1B1 LEU 4 HB2 0.13 0.00 -0.24 -0.04 1.64 1.49 3hi1B1 LEU 4 HB3 0.10 -0.11 -0.16 -0.04 1.64 1.43 3hi1B1 LEU 4 HG 0.16 0.11 -0.33 -0.04 1.64 1.53 3hi1B1 LEU 4 HD13 0.22 0.02 -0.44 -0.04 0.93 0.69 3hi1B1 LEU 4 HD23 0.26 -0.03 -0.45 -0.04 0.89 0.62 3hi1B1 GLN 5 H 0.02 0.12 0.15 -0.55 8.47 8.21 3hi1B1 GLN 5 HA 0.06 0.03 0.96 -0.75 4.36 4.66 3hi1B1 GLN 5 HB2 0.03 0.06 -0.26 -0.04 2.15 1.94 3hi1B1 GLN 5 HB3 0.01 -0.00 0.20 -0.04 2.02 2.19 3hi1B1 GLN 5 HG2 0.02 -0.03 -0.00 -0.04 2.40 2.34 3hi1B1 GLN 5 HG3 0.02 0.11 -0.06 -0.04 2.39 2.42 3hi1B1 GLN 5 HE21 0.03 -0.03 0.05 -0.04 6.97 6.98 3hi1B1 GLN 5 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 3hi1B1 GLU 6 H 0.09 -0.06 0.18 -0.55 8.60 8.26 3hi1B1 GLU 6 HA 0.13 0.28 0.75 -0.75 4.29 4.70 3hi1B1 GLU 6 HB2 0.21 0.04 0.03 -0.04 2.09 2.32 3hi1B1 GLU 6 HB3 0.33 -0.06 0.05 -0.04 1.99 2.26 3hi1B1 GLU 6 HG2 0.10 0.10 -0.02 -0.04 2.34 2.47 3hi1B1 GLU 6 HG3 0.14 0.08 -0.13 -0.04 2.34 2.38 3hi1B1 SER 7 H 0.08 0.13 0.24 -0.55 8.46 8.36 3hi1B1 SER 7 HA -0.01 0.04 0.52 -0.75 4.49 4.29 3hi1B1 SER 7 HB2 -0.02 -0.05 0.02 -0.04 3.95 3.86 3hi1B1 SER 7 HB3 0.00 0.18 -0.03 -0.04 3.93 4.04 3hi1B1 GLY 8 H -0.05 0.25 0.18 -0.55 8.43 8.27 3hi1B1 GLY 8 HA2 -0.07 0.02 0.37 -0.51 4.01 3.82 3hi1B1 GLY 8 HA3 -0.11 0.21 0.70 -0.51 4.01 4.30 3hi1B1 PRO 9 HA -0.08 -0.03 0.41 -0.51 4.44 4.23 3hi1B1 PRO 9 HB2 -0.08 0.23 0.04 -0.04 2.28 2.42 3hi1B1 PRO 9 HB3 -0.07 0.01 0.20 -0.04 2.02 2.11 3hi1B1 PRO 9 HG2 -0.14 -0.01 0.13 -0.04 2.03 1.97 3hi1B1 PRO 9 HG3 -0.10 -0.00 0.19 -0.04 2.03 2.07 3hi1B1 PRO 9 HD2 -0.13 0.43 0.39 -0.04 3.68 4.33 3hi1B1 PRO 9 HD3 -0.09 0.06 0.26 -0.04 3.65 3.84 3hi1B1 GLY 10 H -0.09 0.09 0.28 -0.55 8.43 8.16 3hi1B1 GLY 10 HA2 -0.09 0.25 0.74 -0.51 4.01 4.40 3hi1B1 GLY 10 HA3 -0.10 0.01 0.45 -0.51 4.01 3.86 3hi1B1 LEU 11 H -0.07 0.04 0.01 -0.55 8.37 7.80 3hi1B1 LEU 11 HA -0.05 0.29 1.02 -0.75 4.35 4.86 3hi1B1 LEU 11 HB2 -0.06 -0.04 -0.05 -0.04 1.64 1.46 3hi1B1 LEU 11 HB3 -0.01 -0.04 0.06 -0.04 1.64 1.61 3hi1B1 LEU 11 HG 0.05 0.03 -0.17 -0.04 1.64 1.51 3hi1B1 LEU 11 HD13 0.03 0.04 -0.08 -0.04 0.93 0.87 3hi1B1 LEU 11 HD23 0.14 0.06 -0.18 -0.04 0.89 0.87 3hi1B1 VAL 12 H -0.01 0.68 0.35 -0.55 8.24 8.71 3hi1B1 VAL 12 HA -0.03 0.10 0.79 -0.75 4.13 4.23 3hi1B1 VAL 12 HB -0.05 -0.04 -0.14 -0.04 2.12 1.85 3hi1B1 VAL 12 HG13 -0.05 0.01 -0.40 -0.04 0.97 0.49 3hi1B1 VAL 12 HG23 -0.10 -0.01 -0.30 -0.04 0.95 0.50 3hi1B1 LYS 13 H -0.01 0.10 0.09 -0.55 8.42 8.05 3hi1B1 LYS 13 HA 0.02 0.18 0.29 -0.75 4.32 4.06 3hi1B1 LYS 13 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.84 3hi1B1 LYS 13 HB3 0.01 0.03 0.04 -0.04 1.79 1.83 3hi1B1 LYS 13 HG2 0.02 0.15 0.09 -0.04 1.46 1.67 3hi1B1 LYS 13 HG3 0.01 -0.05 0.06 -0.04 1.46 1.45 3hi1B1 LYS 13 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 3hi1B1 LYS 13 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 3hi1B1 LYS 13 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 3hi1B1 LYS 13 HE3 0.00 -0.04 0.03 -0.04 2.99 2.93 3hi1B1 PRO 14 HA 0.00 0.20 0.33 -0.51 4.44 4.47 3hi1B1 PRO 14 HB2 0.00 0.01 0.00 -0.04 2.28 2.26 3hi1B1 PRO 14 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 3hi1B1 PRO 14 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 3hi1B1 PRO 14 HG3 0.02 0.02 -0.02 -0.04 2.03 2.01 3hi1B1 PRO 14 HD2 0.01 0.11 0.06 -0.04 3.68 3.82 3hi1B1 PRO 14 HD3 0.03 0.05 -0.19 -0.04 3.65 3.50 3hi1B1 SER 15 H -0.01 0.80 0.18 -0.55 8.46 8.89 3hi1B1 SER 15 HA -0.01 -0.02 0.32 -0.75 4.49 4.02 3hi1B1 SER 15 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 3hi1B1 SER 15 HB3 -0.01 -0.08 -0.25 -0.04 3.93 3.55 3hi1B1 GLU 16 H -0.02 0.44 -0.88 -0.55 8.60 7.59 3hi1B1 GLU 16 HA -0.03 0.05 0.63 -0.75 4.29 4.19 3hi1B1 GLU 16 HB2 -0.03 0.21 0.03 -0.04 2.09 2.26 3hi1B1 GLU 16 HB3 -0.04 -0.06 0.16 -0.04 1.99 2.01 3hi1B1 GLU 16 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.27 3hi1B1 GLU 16 HG3 -0.02 0.11 -0.04 -0.04 2.34 2.36 3hi1B1 THR 17 H -0.05 0.11 0.18 -0.55 8.28 7.97 3hi1B1 THR 17 HA -0.08 0.27 0.99 -0.75 4.39 4.82 3hi1B1 THR 17 HB -0.09 0.08 -0.06 -0.04 4.32 4.20 3hi1B1 THR 17 HG23 -0.05 -0.06 -0.01 -0.04 1.22 1.05 3hi1B1 LEU 18 H -0.14 0.66 0.36 -0.55 8.37 8.70 3hi1B1 LEU 18 HA -0.16 0.17 0.80 -0.75 4.35 4.41 3hi1B1 LEU 18 HB2 -0.22 0.05 -0.08 -0.04 1.64 1.36 3hi1B1 LEU 18 HB3 -0.24 -0.05 0.13 -0.04 1.64 1.44 3hi1B1 LEU 18 HG -0.41 -0.07 -0.52 -0.04 1.64 0.59 3hi1B1 LEU 18 HD13 -0.33 0.00 -0.14 -0.04 0.93 0.42 3hi1B1 LEU 18 HD23 -0.74 -0.01 -0.17 -0.04 0.89 -0.06 3hi1B1 SER 19 H -0.18 0.26 0.19 -0.55 8.46 8.18 3hi1B1 SER 19 HA -0.24 0.38 0.97 -0.75 4.49 4.85 3hi1B1 SER 19 HB2 -0.12 -0.01 0.01 -0.04 3.95 3.78 3hi1B1 SER 19 HB3 -0.13 0.05 0.13 -0.04 3.93 3.94 3hi1B1 LEU 20 H -0.35 0.41 0.32 -0.55 8.37 8.20 3hi1B1 LEU 20 HA -0.21 0.33 1.01 -0.75 4.35 4.74 3hi1B1 LEU 20 HB2 -0.97 -0.11 -0.03 -0.04 1.64 0.50 3hi1B1 LEU 20 HB3 -0.45 -0.05 -0.01 -0.04 1.64 1.09 3hi1B1 LEU 20 HG -0.47 -0.05 -0.49 -0.04 1.64 0.59 3hi1B1 LEU 20 HD13 -0.57 -0.01 -0.16 -0.04 0.93 0.14 3hi1B1 LEU 20 HD23 -0.19 0.05 -0.14 -0.04 0.89 0.57 3hi1B1 THR 21 H -0.01 0.50 0.33 -0.55 8.28 8.56 3hi1B1 THR 21 HA 0.06 0.22 1.04 -0.75 4.39 4.96 3hi1B1 THR 21 HB -0.02 0.02 0.05 -0.04 4.32 4.33 3hi1B1 THR 21 HG23 -0.01 -0.01 -0.30 -0.04 1.22 0.86 3hi1B1 CYS 22 H -0.10 0.68 0.32 -0.55 8.50 8.85 3hi1B1 CYS 22 HA -0.03 0.20 0.77 -0.75 4.58 4.76 3hi1B1 CYS 22 HB2 -0.97 -0.04 -0.03 -0.04 2.97 1.88 3hi1B1 CYS 22 HB3 -1.03 -0.03 0.04 -0.04 2.97 1.90 3hi1B1 THR 23 H -0.02 0.40 0.21 -0.55 8.28 8.32 3hi1B1 THR 23 HA -0.06 0.20 1.14 -0.75 4.39 4.92 3hi1B1 THR 23 HB -0.01 -0.00 0.14 -0.04 4.32 4.41 3hi1B1 THR 23 HG23 -0.03 0.04 -0.08 -0.04 1.22 1.11 3hi1B1 VAL 24 H -0.10 0.53 0.32 -0.55 8.24 8.43 3hi1B1 VAL 24 HA -0.02 0.28 0.86 -0.75 4.13 4.49 3hi1B1 VAL 24 HB -0.19 0.02 0.03 -0.04 2.12 1.93 3hi1B1 VAL 24 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.61 3hi1B1 VAL 24 HG23 -0.51 -0.02 -0.21 -0.04 0.95 0.16 3hi1B1 SER 25 H 0.01 0.52 0.41 -0.55 8.46 8.85 3hi1B1 SER 25 HA -0.01 0.14 0.66 -0.75 4.49 4.52 3hi1B1 SER 25 HB2 0.00 -0.02 0.07 -0.04 3.95 3.96 3hi1B1 SER 25 HB3 -0.00 0.08 0.05 -0.04 3.93 4.01 3hi1B1 GLY 26 H 0.00 0.17 0.14 -0.55 8.43 8.19 3hi1B1 GLY 26 HA2 0.01 0.00 0.36 -0.51 4.01 3.87 3hi1B1 GLY 26 HA3 0.01 0.41 0.57 -0.51 4.01 4.49 3hi1B1 GLY 27 H 0.01 0.07 -0.75 -0.55 8.43 7.22 3hi1B1 GLY 27 HA2 0.00 0.19 0.64 -0.51 4.01 4.33 3hi1B1 GLY 27 HA3 0.01 0.00 0.24 -0.51 4.01 3.75 3hi1B1 SER 28 H 0.02 0.28 0.09 -0.55 8.46 8.30 3hi1B1 SER 28 HA -0.02 0.18 0.80 -0.75 4.49 4.70 3hi1B1 SER 28 HB2 0.00 0.10 -0.12 -0.04 3.95 3.89 3hi1B1 SER 28 HB3 0.03 0.03 0.01 -0.04 3.93 3.96 3hi1B1 ILE 29 H -0.09 0.19 0.09 -0.55 8.25 7.89 3hi1B1 ILE 29 HA 0.08 0.10 0.31 -0.75 4.18 3.92 3hi1B1 ILE 29 HB -0.15 -0.04 0.08 -0.04 1.89 1.74 3hi1B1 ILE 29 HG12 -1.35 0.04 -0.15 -0.04 1.49 -0.00 3hi1B1 ILE 29 HG13 -0.41 0.06 -0.14 -0.04 1.21 0.69 3hi1B1 ILE 29 HG23 -0.24 -0.00 -0.21 -0.04 0.93 0.44 3hi1B1 ILE 29 HD13 -0.41 -0.01 -0.35 -0.04 0.88 0.07 3hi1B1 SER 30 H -0.01 0.01 -0.25 -0.55 8.46 7.67 3hi1B1 SER 30 HA -0.37 -0.06 0.35 -0.75 4.49 3.66 3hi1B1 SER 30 HB2 -0.06 -0.02 0.02 -0.04 3.95 3.85 3hi1B1 SER 30 HB3 -0.23 0.05 -0.11 -0.04 3.93 3.60 3hi1B1 SER 31 H -2.26 0.05 0.18 -0.55 8.46 5.88 3hi1B1 SER 31 HA -0.71 -0.03 0.38 -0.75 4.49 3.37 3hi1B1 SER 31 HB2 -0.37 0.31 0.26 -0.04 3.95 4.10 3hi1B1 SER 31 HB3 -0.37 -0.07 0.13 -0.04 3.93 3.58 3hi1B1 HIS 32 H 0.06 0.43 -0.23 -0.55 8.41 8.13 3hi1B1 HIS 32 HA -0.06 0.17 0.89 -0.75 4.63 4.87 3hi1B1 HIS 32 HB2 0.13 0.13 0.02 -0.04 3.26 3.50 3hi1B1 HIS 32 HB3 -0.66 0.00 0.13 -0.04 3.20 2.63 3hi1B1 HIS 32 HD2 -0.24 -0.03 0.04 -0.04 6.97 6.69 3hi1B1 HIS 32 HE1 -0.05 -0.05 0.01 -0.04 7.75 7.61 3hi1B1 TYR 33 H -0.12 0.17 0.21 -0.55 8.29 7.99 3hi1B1 TYR 33 HA 0.06 0.21 0.95 -0.75 4.56 5.03 3hi1B1 TYR 33 HB2 -0.38 0.07 0.07 -0.04 3.06 2.78 3hi1B1 TYR 33 HB3 -0.38 0.05 -0.12 -0.04 2.98 2.49 3hi1B1 TYR 33 HD2 -0.33 0.02 -0.23 -0.04 7.15 6.57 3hi1B1 TYR 33 HE2 -0.20 0.10 -0.12 -0.04 6.85 6.58 3hi1B1 TRP 34 H 0.20 0.27 0.26 -0.55 7.97 8.16 3hi1B1 TRP 34 HA -0.29 0.22 1.10 -0.75 4.62 4.90 3hi1B1 TRP 34 HB2 -0.81 -0.02 0.05 -0.04 3.23 2.40 3hi1B1 TRP 34 HB3 -2.03 -0.02 -0.07 -0.04 3.23 1.07 3hi1B1 TRP 34 HD1 -0.16 0.12 -0.24 -0.04 7.22 6.89 3hi1B1 TRP 34 HE1 -0.05 0.28 -0.05 -0.04 10.20 10.33 3hi1B1 TRP 34 HE3 -0.35 0.02 -0.23 -0.04 7.59 6.99 3hi1B1 TRP 34 HZ2 -0.18 0.13 -0.16 -0.04 7.44 7.20 3hi1B1 TRP 34 HZ3 -0.09 -0.01 -0.20 -0.04 7.13 6.79 3hi1B1 TRP 34 HH2 -0.16 -0.04 -0.19 -0.04 7.19 6.75 3hi1B1 SER 35 H -0.01 0.91 0.40 -0.55 8.46 9.21 3hi1B1 SER 35 HA 0.33 0.24 1.23 -0.75 4.49 5.53 3hi1B1 SER 35 HB2 0.08 0.01 -0.11 -0.04 3.95 3.88 3hi1B1 SER 35 HB3 0.39 -0.04 -0.02 -0.04 3.93 4.23 3hi1B1 TRP 36 H 0.30 0.45 0.36 -0.55 7.97 8.53 3hi1B1 TRP 36 HA 0.19 0.34 1.01 -0.75 4.62 5.41 3hi1B1 TRP 36 HB2 0.05 -0.05 0.08 -0.04 3.23 3.26 3hi1B1 TRP 36 HB3 0.11 0.01 -0.05 -0.04 3.23 3.26 3hi1B1 TRP 36 HD1 0.23 0.02 -0.21 -0.04 7.22 7.22 3hi1B1 TRP 36 HE1 -0.16 0.04 -0.52 -0.04 10.20 9.52 3hi1B1 TRP 36 HE3 0.13 0.14 -0.38 -0.04 7.59 7.43 3hi1B1 TRP 36 HZ2 -0.56 0.06 -0.22 -0.04 7.44 6.69 3hi1B1 TRP 36 HZ3 0.00 -0.01 -0.33 -0.04 7.13 6.75 3hi1B1 TRP 36 HH2 -0.20 -0.02 -0.38 -0.04 7.19 6.55 3hi1B1 ILE 37 H 0.44 0.86 0.35 -0.55 8.25 9.35 3hi1B1 ILE 37 HA 0.21 0.12 0.98 -0.75 4.18 4.74 3hi1B1 ILE 37 HB 0.35 -0.02 -0.06 -0.04 1.89 2.12 3hi1B1 ILE 37 HG12 0.28 -0.02 -0.18 -0.04 1.49 1.53 3hi1B1 ILE 37 HG13 0.33 0.02 -0.20 -0.04 1.21 1.32 3hi1B1 ILE 37 HG23 0.36 0.01 -0.31 -0.04 0.93 0.96 3hi1B1 ILE 37 HD13 -0.15 -0.00 -0.43 -0.04 0.88 0.25 3hi1B1 ARG 38 H 0.11 0.67 0.33 -0.55 8.46 9.01 3hi1B1 ARG 38 HA -0.05 0.36 1.20 -0.75 4.34 5.09 3hi1B1 ARG 38 HB2 -0.90 0.05 -0.10 -0.04 1.90 0.92 3hi1B1 ARG 38 HB3 -0.70 -0.08 -0.17 -0.04 1.80 0.81 3hi1B1 ARG 38 HG2 -0.07 -0.00 -0.02 -0.04 1.67 1.54 3hi1B1 ARG 38 HG3 -0.11 -0.02 -0.22 -0.04 1.67 1.28 3hi1B1 ARG 38 HD2 -0.33 0.09 -0.19 -0.04 3.22 2.75 3hi1B1 ARG 38 HD3 -0.09 -0.04 -0.14 -0.04 3.22 2.91 3hi1B1 GLN 39 H -0.10 0.57 0.24 -0.55 8.47 8.64 3hi1B1 GLN 39 HA 0.05 0.26 0.89 -0.75 4.36 4.81 3hi1B1 GLN 39 HB2 0.20 -0.08 -0.25 -0.04 2.15 1.99 3hi1B1 GLN 39 HB3 0.22 -0.06 0.03 -0.04 2.02 2.18 3hi1B1 GLN 39 HG2 0.09 -0.04 -0.37 -0.04 2.40 2.03 3hi1B1 GLN 39 HG3 0.08 0.21 -0.33 -0.04 2.39 2.30 3hi1B1 GLN 39 HE21 0.03 -0.11 -0.07 -0.04 6.97 6.78 3hi1B1 GLN 39 HE22 0.05 0.53 -0.01 -0.04 7.69 8.22 3hi1B1 SER 40 H 0.02 0.17 0.08 -0.55 8.46 8.18 3hi1B1 SER 40 HA 0.00 0.20 0.77 -0.75 4.49 4.70 3hi1B1 SER 40 HB2 0.02 -0.12 0.09 -0.04 3.95 3.91 3hi1B1 SER 40 HB3 0.03 0.08 0.12 -0.04 3.93 4.11 3hi1B1 PRO 41 HA 0.04 0.01 0.39 -0.51 4.44 4.37 3hi1B1 PRO 41 HB2 0.04 0.01 0.10 -0.04 2.28 2.39 3hi1B1 PRO 41 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 3hi1B1 PRO 41 HG2 0.04 0.03 0.07 -0.04 2.03 2.13 3hi1B1 PRO 41 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 3hi1B1 PRO 41 HD2 0.03 0.14 0.23 -0.04 3.68 4.05 3hi1B1 PRO 41 HD3 0.02 0.19 0.25 -0.04 3.65 4.08 3hi1B1 GLY 42 H 0.04 0.12 0.17 -0.55 8.43 8.21 3hi1B1 GLY 42 HA2 0.03 -0.03 0.40 -0.51 4.01 3.91 3hi1B1 GLY 42 HA3 0.03 0.02 0.39 -0.51 4.01 3.95 3hi1B1 LYS 43 H 0.04 0.34 -1.07 -0.55 8.42 7.16 3hi1B1 LYS 43 HA 0.03 0.03 0.49 -0.75 4.32 4.12 3hi1B1 LYS 43 HB2 0.03 0.03 0.05 -0.04 1.87 1.94 3hi1B1 LYS 43 HB3 0.04 -0.19 0.18 -0.04 1.79 1.77 3hi1B1 LYS 43 HG2 0.03 0.21 -0.12 -0.04 1.46 1.54 3hi1B1 LYS 43 HG3 0.03 -0.04 0.01 -0.04 1.46 1.42 3hi1B1 LYS 43 HD2 0.03 -0.06 0.00 -0.04 1.69 1.62 3hi1B1 LYS 43 HD3 0.03 0.02 -0.14 -0.04 1.68 1.55 3hi1B1 LYS 43 HE2 0.03 0.12 -0.02 -0.04 2.99 3.08 3hi1B1 LYS 43 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 3hi1B1 GLY 44 H 0.04 0.04 0.12 -0.55 8.43 8.08 3hi1B1 GLY 44 HA2 0.04 0.18 0.67 -0.51 4.01 4.39 3hi1B1 GLY 44 HA3 0.05 -0.01 0.35 -0.51 4.01 3.89 3hi1B1 LEU 45 H 0.07 0.08 0.15 -0.55 8.37 8.13 3hi1B1 LEU 45 HA 0.14 0.22 0.61 -0.75 4.35 4.56 3hi1B1 LEU 45 HB2 0.13 -0.04 0.09 -0.04 1.64 1.77 3hi1B1 LEU 45 HB3 0.22 -0.01 -0.08 -0.04 1.64 1.73 3hi1B1 LEU 45 HG 0.05 -0.03 -0.03 -0.04 1.64 1.59 3hi1B1 LEU 45 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.88 3hi1B1 LEU 45 HD23 0.13 0.02 -0.17 -0.04 0.89 0.83 3hi1B1 GLN 46 H 0.15 0.65 0.29 -0.55 8.47 9.02 3hi1B1 GLN 46 HA 0.18 0.09 0.89 -0.75 4.36 4.77 3hi1B1 GLN 46 HB2 0.09 0.01 -0.07 -0.04 2.15 2.14 3hi1B1 GLN 46 HB3 0.07 0.08 0.12 -0.04 2.02 2.24 3hi1B1 GLN 46 HG2 0.10 0.02 -0.46 -0.04 2.40 2.02 3hi1B1 GLN 46 HG3 0.13 -0.02 -0.02 -0.04 2.39 2.43 3hi1B1 GLN 46 HE21 0.05 0.01 -0.07 -0.04 6.97 6.91 3hi1B1 GLN 46 HE22 0.08 -0.04 -0.05 -0.04 7.69 7.64 3hi1B1 TRP 47 H 0.38 0.14 0.09 -0.55 7.97 8.02 3hi1B1 TRP 47 HA 0.14 0.07 0.66 -0.75 4.62 4.74 3hi1B1 TRP 47 HB2 0.10 0.01 0.06 -0.04 3.23 3.36 3hi1B1 TRP 47 HB3 0.10 -0.02 0.09 -0.04 3.23 3.36 3hi1B1 TRP 47 HD1 0.08 0.02 -0.06 -0.04 7.22 7.22 3hi1B1 TRP 47 HE1 0.20 0.08 -0.16 -0.04 10.20 10.28 3hi1B1 TRP 47 HE3 0.10 -0.03 -0.17 -0.04 7.59 7.45 3hi1B1 TRP 47 HZ2 0.42 0.01 -0.15 -0.04 7.44 7.69 3hi1B1 TRP 47 HZ3 0.08 0.00 -0.26 -0.04 7.13 6.91 3hi1B1 TRP 47 HH2 0.02 0.04 -0.26 -0.04 7.19 6.95 3hi1B1 ILE 48 H -0.34 0.59 0.47 -0.55 8.25 8.42 3hi1B1 ILE 48 HA -0.20 0.13 0.81 -0.75 4.18 4.17 3hi1B1 ILE 48 HB -0.03 0.11 0.10 -0.04 1.89 2.03 3hi1B1 ILE 48 HG12 0.00 0.01 -0.12 -0.04 1.49 1.34 3hi1B1 ILE 48 HG13 0.03 0.04 -0.12 -0.04 1.21 1.12 3hi1B1 ILE 48 HG23 -0.12 -0.02 -0.15 -0.04 0.93 0.60 3hi1B1 ILE 48 HD13 0.18 -0.02 -0.31 -0.04 0.88 0.69 3hi1B1 GLY 49 H -1.08 0.33 0.36 -0.55 8.43 7.49 3hi1B1 GLY 49 HA2 -1.89 0.08 0.42 -0.51 4.01 2.11 3hi1B1 GLY 49 HA3 -0.34 0.07 0.64 -0.51 4.01 3.87 3hi1B1 TYR 50 H -0.08 0.54 0.37 -0.55 8.29 8.58 3hi1B1 TYR 50 HA 0.29 0.29 0.91 -0.75 4.56 5.30 3hi1B1 TYR 50 HB2 0.29 0.02 -0.02 -0.04 3.06 3.31 3hi1B1 TYR 50 HB3 0.52 -0.02 -0.17 -0.04 2.98 3.27 3hi1B1 TYR 50 HD2 0.55 -0.01 -0.38 -0.04 7.15 7.28 3hi1B1 TYR 50 HE2 0.24 -0.01 -0.18 -0.04 6.85 6.86 3hi1B1 ILE 51 H 0.48 0.52 0.35 -0.55 8.25 9.05 3hi1B1 ILE 51 HA 0.32 0.17 0.88 -0.75 4.18 4.80 3hi1B1 ILE 51 HB 0.30 -0.01 -0.19 -0.04 1.89 1.95 3hi1B1 ILE 51 HG12 0.16 0.19 -0.24 -0.04 1.49 1.56 3hi1B1 ILE 51 HG13 0.16 0.08 -0.27 -0.04 1.21 1.14 3hi1B1 ILE 51 HG23 0.24 0.01 -0.15 -0.04 0.93 0.99 3hi1B1 ILE 51 HD13 0.15 0.05 -0.21 -0.04 0.88 0.84 3hi1B1 TYR 52 H 0.35 0.76 0.23 -0.55 8.29 9.09 3hi1B1 TYR 52 HA -0.28 0.20 0.78 -0.75 4.56 4.51 3hi1B1 TYR 52 HB2 -0.02 0.07 0.07 -0.04 3.06 3.14 3hi1B1 TYR 52 HB3 -0.06 -0.18 0.12 -0.04 2.98 2.82 3hi1B1 TYR 52 HD2 -0.73 0.04 -0.06 -0.04 7.15 6.36 3hi1B1 TYR 52 HE2 -0.17 0.13 -0.11 -0.04 6.85 6.66 3hi1B1 TYR 53 H -0.24 0.45 0.18 -0.55 8.29 8.13 3hi1B1 TYR 53 HA -0.08 0.07 0.24 -0.75 4.56 4.04 3hi1B1 TYR 53 HB2 -0.10 -0.06 -0.10 -0.04 3.06 2.76 3hi1B1 TYR 53 HB3 -0.12 0.29 0.17 -0.04 2.98 3.27 3hi1B1 TYR 53 HD2 -0.80 0.08 -0.06 -0.04 7.15 6.33 3hi1B1 TYR 53 HE2 -0.23 0.08 -0.01 -0.04 6.85 6.65 3hi1B1 SER 54 H -1.36 0.03 -0.33 -0.55 8.46 6.26 3hi1B1 SER 54 HA -0.73 0.05 0.42 -0.75 4.49 3.46 3hi1B1 SER 54 HB2 -0.42 0.02 0.08 -0.04 3.95 3.59 3hi1B1 SER 54 HB3 -0.11 -0.04 0.04 -0.04 3.93 3.78 3hi1B1 GLY 55 H -0.07 0.47 -0.29 -0.55 8.43 7.99 3hi1B1 GLY 55 HA2 0.01 0.03 0.26 -0.51 4.01 3.81 3hi1B1 GLY 55 HA3 -0.03 0.15 0.85 -0.51 4.01 4.48 3hi1B1 SER 56 H 0.07 -0.02 -0.05 -0.55 8.46 7.91 3hi1B1 SER 56 HA 0.03 0.09 0.56 -0.75 4.49 4.42 3hi1B1 SER 56 HB2 0.07 0.09 0.07 -0.04 3.95 4.15 3hi1B1 SER 56 HB3 0.07 0.01 0.08 -0.04 3.93 4.05 3hi1B1 THR 57 H -0.05 0.13 0.27 -0.55 8.28 8.09 3hi1B1 THR 57 HA 0.01 0.21 1.11 -0.75 4.39 4.96 3hi1B1 THR 57 HB -0.29 0.00 0.19 -0.04 4.32 4.17 3hi1B1 THR 57 HG23 0.09 0.04 0.00 -0.04 1.22 1.31 3hi1B1 ASN 58 H -0.43 0.54 0.25 -0.55 8.53 8.35 3hi1B1 ASN 58 HA -0.31 0.05 0.58 -0.75 4.76 4.33 3hi1B1 ASN 58 HB2 -0.25 0.10 -0.09 -0.04 2.88 2.61 3hi1B1 ASN 58 HB3 -1.19 -0.07 0.03 -0.04 2.79 1.53 3hi1B1 ASN 58 HD21 0.19 0.00 -0.08 -0.04 7.03 7.10 3hi1B1 ASN 58 HD22 0.27 -0.03 -0.08 -0.04 7.74 7.86 3hi1B1 TYR 59 H -0.18 0.15 0.15 -0.55 8.29 7.86 3hi1B1 TYR 59 HA -0.28 0.15 0.97 -0.75 4.56 4.65 3hi1B1 TYR 59 HB2 -0.04 -0.04 0.05 -0.04 3.06 2.99 3hi1B1 TYR 59 HB3 -0.10 0.09 0.08 -0.04 2.98 3.02 3hi1B1 TYR 59 HD2 -0.08 0.03 -0.08 -0.04 7.15 6.99 3hi1B1 TYR 59 HE2 0.01 0.05 -0.02 -0.04 6.85 6.85 3hi1B1 SER 60 H -0.22 0.77 0.32 -0.55 8.46 8.79 3hi1B1 SER 60 HA 0.34 0.10 0.59 -0.75 4.49 4.77 3hi1B1 SER 60 HB2 0.07 0.08 -0.01 -0.04 3.95 4.06 3hi1B1 SER 60 HB3 -0.05 0.05 0.21 -0.04 3.93 4.10 3hi1B1 PRO 61 HA 0.09 0.08 0.36 -0.51 4.44 4.46 3hi1B1 PRO 61 HB2 0.07 0.05 0.01 -0.04 2.28 2.38 3hi1B1 PRO 61 HB3 0.08 0.06 0.14 -0.04 2.02 2.26 3hi1B1 PRO 61 HG2 0.11 -0.03 0.14 -0.04 2.03 2.21 3hi1B1 PRO 61 HG3 0.11 0.08 0.12 -0.04 2.03 2.29 3hi1B1 PRO 61 HD2 0.24 0.10 0.26 -0.04 3.68 4.25 3hi1B1 PRO 61 HD3 0.20 0.23 0.26 -0.04 3.65 4.30 3hi1B1 SER 62 H 0.08 0.16 -0.12 -0.55 8.46 8.03 3hi1B1 SER 62 HA 0.04 0.09 0.36 -0.75 4.49 4.23 3hi1B1 SER 62 HB2 0.04 0.04 0.12 -0.04 3.95 4.11 3hi1B1 SER 62 HB3 0.06 -0.01 0.09 -0.04 3.93 4.02 3hi1B1 LEU 63 H 0.04 0.32 -0.63 -0.55 8.37 7.55 3hi1B1 LEU 63 HA -0.01 0.20 0.89 -0.75 4.35 4.68 3hi1B1 LEU 63 HB2 -0.03 0.06 0.04 -0.04 1.64 1.67 3hi1B1 LEU 63 HB3 -0.08 -0.04 -0.00 -0.04 1.64 1.48 3hi1B1 LEU 63 HG 0.01 0.01 -0.34 -0.04 1.64 1.28 3hi1B1 LEU 63 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.82 3hi1B1 LEU 63 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 3hi1B1 LYS 64 H 0.04 0.27 0.06 -0.55 8.42 8.23 3hi1B1 LYS 64 HA 0.07 -0.01 0.27 -0.75 4.32 3.91 3hi1B1 LYS 64 HB2 0.09 0.05 0.12 -0.04 1.87 2.09 3hi1B1 LYS 64 HB3 0.06 -0.01 0.09 -0.04 1.79 1.90 3hi1B1 LYS 64 HG2 0.12 0.01 -0.05 -0.04 1.46 1.50 3hi1B1 LYS 64 HG3 0.28 -0.05 0.04 -0.04 1.46 1.69 3hi1B1 LYS 64 HD2 0.07 -0.03 0.01 -0.04 1.69 1.69 3hi1B1 LYS 64 HD3 0.10 0.04 -0.07 -0.04 1.68 1.71 3hi1B1 LYS 64 HE2 0.06 -0.02 0.02 -0.04 2.99 3.00 3hi1B1 LYS 64 HE3 0.06 0.04 0.04 -0.04 2.99 3.09 3hi1B1 SER 65 H 0.01 0.10 -0.29 -0.55 8.46 7.74 3hi1B1 SER 65 HA 0.01 0.03 0.29 -0.75 4.49 4.07 3hi1B1 SER 65 HB2 0.00 -0.00 0.06 -0.04 3.95 3.96 3hi1B1 SER 65 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 3hi1B1 ARG 66 H -0.06 0.70 -0.19 -0.55 8.46 8.36 3hi1B1 ARG 66 HA -0.06 0.17 0.90 -0.75 4.34 4.61 3hi1B1 ARG 66 HB2 -0.07 0.04 0.06 -0.04 1.90 1.89 3hi1B1 ARG 66 HB3 -0.06 -0.09 0.20 -0.04 1.80 1.81 3hi1B1 ARG 66 HG2 -0.03 -0.00 -0.14 -0.04 1.67 1.46 3hi1B1 ARG 66 HG3 -0.03 -0.13 -0.17 -0.04 1.67 1.30 3hi1B1 ARG 66 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.08 3hi1B1 ARG 66 HD3 -0.02 0.00 0.01 -0.04 3.22 3.18 3hi1B1 VAL 67 H -0.19 0.36 -0.02 -0.55 8.24 7.84 3hi1B1 VAL 67 HA -0.25 0.32 0.85 -0.75 4.13 4.30 3hi1B1 VAL 67 HB -0.85 -0.02 -0.00 -0.04 2.12 1.20 3hi1B1 VAL 67 HG13 -0.47 -0.03 -0.17 -0.04 0.97 0.26 3hi1B1 VAL 67 HG23 -0.20 0.08 -0.14 -0.04 0.95 0.64 3hi1B1 THR 68 H -0.24 0.51 0.33 -0.55 8.28 8.34 3hi1B1 THR 68 HA -0.09 0.12 0.62 -0.75 4.39 4.28 3hi1B1 THR 68 HB -0.08 -0.02 0.09 -0.04 4.32 4.27 3hi1B1 THR 68 HG23 0.03 -0.02 -0.24 -0.04 1.22 0.94 3hi1B1 ILE 69 H 0.28 0.20 0.04 -0.55 8.25 8.22 3hi1B1 ILE 69 HA 0.15 0.37 1.14 -0.75 4.18 5.08 3hi1B1 ILE 69 HB 0.42 -0.04 0.03 -0.04 1.89 2.27 3hi1B1 ILE 69 HG12 0.21 0.05 -0.11 -0.04 1.49 1.60 3hi1B1 ILE 69 HG13 0.10 -0.10 -0.27 -0.04 1.21 0.90 3hi1B1 ILE 69 HG23 0.54 0.04 -0.20 -0.04 0.93 1.27 3hi1B1 ILE 69 HD13 0.40 0.00 -0.28 -0.04 0.88 0.96 3hi1B1 SER 70 H 0.15 0.31 0.12 -0.55 8.46 8.50 3hi1B1 SER 70 HA 0.12 0.23 0.92 -0.75 4.49 5.00 3hi1B1 SER 70 HB2 0.06 0.01 0.06 -0.04 3.95 4.05 3hi1B1 SER 70 HB3 0.06 0.01 -0.10 -0.04 3.93 3.86 3hi1B1 VAL 71 H 0.08 0.27 0.21 -0.55 8.24 8.25 3hi1B1 VAL 71 HA 0.14 0.16 0.97 -0.75 4.13 4.65 3hi1B1 VAL 71 HB 0.10 0.07 -0.16 -0.04 2.12 2.09 3hi1B1 VAL 71 HG13 0.02 0.02 -0.03 -0.04 0.97 0.95 3hi1B1 VAL 71 HG23 -0.01 -0.04 -0.10 -0.04 0.95 0.76 3hi1B1 GLU 72 H 0.03 0.82 0.21 -0.55 8.60 9.11 3hi1B1 GLU 72 HA 0.01 0.14 0.77 -0.75 4.29 4.45 3hi1B1 GLU 72 HB2 0.01 0.10 -0.03 -0.04 2.09 2.12 3hi1B1 GLU 72 HB3 0.01 0.09 0.10 -0.04 1.99 2.14 3hi1B1 GLU 72 HG2 -0.00 0.10 0.00 -0.04 2.34 2.40 3hi1B1 GLU 72 HG3 -0.01 -0.32 0.04 -0.04 2.34 2.00 3hi1B1 THR 73 H -0.00 0.28 0.00 -0.55 8.28 8.01 3hi1B1 THR 73 HA -0.04 0.03 0.40 -0.75 4.39 4.02 3hi1B1 THR 73 HB 0.02 0.00 0.01 -0.04 4.32 4.31 3hi1B1 THR 73 HG23 0.05 0.02 -0.02 -0.04 1.22 1.23 3hi1B1 ALA 74 H -0.01 0.08 -0.17 -0.55 8.40 7.76 3hi1B1 ALA 74 HA -0.01 0.07 0.40 -0.75 4.34 4.06 3hi1B1 ALA 74 HB3 -0.01 0.01 0.05 -0.04 1.41 1.43 3hi1B1 LYS 75 H -0.02 0.16 -0.30 -0.55 8.42 7.72 3hi1B1 LYS 75 HA -0.02 0.19 0.75 -0.75 4.32 4.49 3hi1B1 LYS 75 HB2 -0.02 0.00 0.02 -0.04 1.87 1.84 3hi1B1 LYS 75 HB3 -0.02 0.04 0.09 -0.04 1.79 1.86 3hi1B1 LYS 75 HG2 -0.01 0.05 -0.05 -0.04 1.46 1.41 3hi1B1 LYS 75 HG3 -0.01 -0.12 -0.16 -0.04 1.46 1.13 3hi1B1 LYS 75 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.58 3hi1B1 LYS 75 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 3hi1B1 LYS 75 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 3hi1B1 LYS 75 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.86 3hi1B1 ASN 76 H -0.04 0.10 -0.29 -0.55 8.53 7.76 3hi1B1 ASN 76 HA -0.10 -0.12 0.39 -0.75 4.76 4.18 3hi1B1 ASN 76 HB2 -0.05 0.03 -0.21 -0.04 2.88 2.61 3hi1B1 ASN 76 HB3 -0.06 0.19 0.26 -0.04 2.79 3.14 3hi1B1 ASN 76 HD21 -0.06 -0.01 -0.08 -0.04 7.03 6.84 3hi1B1 ASN 76 HD22 -0.05 0.30 0.11 -0.04 7.74 8.06 3hi1B1 GLN 77 H -0.06 0.34 0.04 -0.55 8.47 8.24 3hi1B1 GLN 77 HA -0.08 0.08 0.71 -0.75 4.36 4.32 3hi1B1 GLN 77 HB2 -0.03 0.31 0.16 -0.04 2.15 2.55 3hi1B1 GLN 77 HB3 -0.04 0.07 -0.10 -0.04 2.02 1.91 3hi1B1 GLN 77 HG2 -0.02 -0.10 -0.13 -0.04 2.40 2.10 3hi1B1 GLN 77 HG3 -0.00 -0.05 -0.25 -0.04 2.39 2.04 3hi1B1 GLN 77 HE21 -0.02 0.00 -0.10 -0.04 6.97 6.82 3hi1B1 GLN 77 HE22 -0.01 -0.06 -0.12 -0.04 7.69 7.45 3hi1B1 PHE 78 H 0.07 0.39 0.27 -0.55 8.34 8.52 3hi1B1 PHE 78 HA 0.01 0.09 0.81 -0.75 4.62 4.77 3hi1B1 PHE 78 HB2 0.10 0.24 0.20 -0.04 3.15 3.65 3hi1B1 PHE 78 HB3 -0.16 -0.08 -0.06 -0.04 3.06 2.72 3hi1B1 PHE 78 HD2 -0.08 0.02 -0.14 -0.04 7.28 7.04 3hi1B1 PHE 78 HE2 -0.53 -0.00 -0.35 -0.04 7.38 6.46 3hi1B1 PHE 78 HZ -0.54 -0.00 -0.08 -0.04 7.32 6.65 3hi1B1 SER 79 H 0.34 0.65 0.31 -0.55 8.46 9.21 3hi1B1 SER 79 HA 0.13 0.16 1.12 -0.75 4.49 5.15 3hi1B1 SER 79 HB2 0.04 -0.13 -0.05 -0.04 3.95 3.77 3hi1B1 SER 79 HB3 -0.05 0.23 0.17 -0.04 3.93 4.25 3hi1B1 LEU 80 H -0.39 0.45 0.33 -0.55 8.37 8.22 3hi1B1 LEU 80 HA -0.32 0.25 1.05 -0.75 4.35 4.58 3hi1B1 LEU 80 HB2 -2.37 -0.03 -0.12 -0.04 1.64 -0.92 3hi1B1 LEU 80 HB3 -1.07 -0.07 -0.02 -0.04 1.64 0.45 3hi1B1 LEU 80 HG -0.48 0.03 -0.21 -0.04 1.64 0.94 3hi1B1 LEU 80 HD13 -0.34 0.02 -0.07 -0.04 0.93 0.50 3hi1B1 LEU 80 HD23 -0.56 -0.00 -0.18 -0.04 0.89 0.11 3hi1B1 LYS 81 H -0.25 0.25 0.24 -0.55 8.42 8.10 3hi1B1 LYS 81 HA -0.21 0.45 0.91 -0.75 4.32 4.71 3hi1B1 LYS 81 HB2 -0.11 -0.01 -0.10 -0.04 1.87 1.61 3hi1B1 LYS 81 HB3 -0.12 -0.11 0.21 -0.04 1.79 1.72 3hi1B1 LYS 81 HG2 -0.08 -0.06 -0.06 -0.04 1.46 1.23 3hi1B1 LYS 81 HG3 -0.11 -0.00 -0.12 -0.04 1.46 1.19 3hi1B1 LYS 81 HD2 -0.09 -0.07 -0.07 -0.04 1.69 1.42 3hi1B1 LYS 81 HD3 -0.14 0.26 0.17 -0.04 1.68 1.92 3hi1B1 LYS 81 HE2 -0.09 -0.00 -0.10 -0.04 2.99 2.76 3hi1B1 LYS 81 HE3 -0.06 -0.06 -0.05 -0.04 2.99 2.77 3hi1B1 LEU 82 H -0.20 0.50 0.27 -0.55 8.37 8.40 3hi1B1 LEU 82 HA -0.15 0.36 1.15 -0.75 4.35 4.96 3hi1B1 LEU 82 HB2 -0.20 -0.05 -0.13 -0.04 1.64 1.21 3hi1B1 LEU 82 HB3 -0.18 -0.07 0.05 -0.04 1.64 1.40 3hi1B1 LEU 82 HG -0.07 0.08 -0.25 -0.04 1.64 1.36 3hi1B1 LEU 82 HD13 -0.09 0.00 -0.03 -0.04 0.93 0.77 3hi1B1 LEU 82 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 3hi1B1 THR 82 H -0.09 0.44 0.24 -0.55 8.28 8.33 3hi1B1 THR 82 HA -0.07 -0.01 0.46 -0.75 4.39 4.02 3hi1B1 THR 82 HB -0.06 0.02 0.21 -0.04 4.32 4.46 3hi1B1 THR 82 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.01 3hi1B1 SER 82 H -0.04 0.16 -0.03 -0.55 8.46 8.00 3hi1B1 SER 82 HA -0.02 0.22 0.28 -0.75 4.49 4.22 3hi1B1 SER 82 HB2 -0.02 0.13 -0.16 -0.04 3.95 3.87 3hi1B1 SER 82 HB3 -0.01 -0.07 0.13 -0.04 3.93 3.94 3hi1B1 MET 82 H -0.04 0.69 -0.09 -0.55 8.47 8.48 3hi1B1 MET 82 HA -0.02 0.02 0.25 -0.75 4.52 4.02 3hi1B1 MET 82 HB2 -0.03 0.10 -0.13 -0.04 2.15 2.05 3hi1B1 MET 82 HB3 -0.02 -0.04 -0.21 -0.04 2.03 1.72 3hi1B1 MET 82 HG2 -0.07 0.12 -0.05 -0.04 2.63 2.59 3hi1B1 MET 82 HG3 -0.09 -0.04 -0.27 -0.04 2.56 2.13 3hi1B1 MET 82 HE3 -0.04 0.02 -0.20 -0.04 2.10 1.84 3hi1B1 THR 83 H 0.01 0.19 0.20 -0.55 8.28 8.13 3hi1B1 THR 83 HA 0.01 0.15 0.71 -0.75 4.39 4.51 3hi1B1 THR 83 HB 0.01 -0.12 0.18 -0.04 4.32 4.36 3hi1B1 THR 83 HG23 0.00 0.08 -0.09 -0.04 1.22 1.17 3hi1B1 ALA 84 H 0.02 0.19 0.16 -0.55 8.40 8.23 3hi1B1 ALA 84 HA 0.04 0.13 0.45 -0.75 4.34 4.21 3hi1B1 ALA 84 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 3hi1B1 ALA 85 H 0.03 0.03 -0.29 -0.55 8.40 7.62 3hi1B1 ALA 85 HA 0.03 0.10 0.39 -0.75 4.34 4.10 3hi1B1 ALA 85 HB3 0.02 0.00 0.05 -0.04 1.41 1.45 3hi1B1 ASP 86 H 0.04 0.73 -0.44 -0.55 8.40 8.18 3hi1B1 ASP 86 HA 0.07 0.14 0.65 -0.75 4.63 4.74 3hi1B1 ASP 86 HB2 0.04 0.05 0.05 -0.04 2.71 2.80 3hi1B1 ASP 86 HB3 0.09 -0.01 0.03 -0.04 2.70 2.77 3hi1B1 THR 87 H 0.06 0.47 -0.12 -0.55 8.28 8.14 3hi1B1 THR 87 HA 0.09 0.11 0.53 -0.75 4.39 4.38 3hi1B1 THR 87 HB 0.05 0.08 0.27 -0.04 4.32 4.69 3hi1B1 THR 87 HG23 0.05 0.03 0.00 -0.04 1.22 1.26 3hi1B1 ALA 88 H 0.17 0.43 0.39 -0.55 8.40 8.85 3hi1B1 ALA 88 HA 0.00 0.04 0.60 -0.75 4.34 4.23 3hi1B1 ALA 88 HB3 -0.22 0.02 -0.38 -0.04 1.41 0.78 3hi1B1 VAL 89 H -0.05 0.64 0.28 -0.55 8.24 8.56 3hi1B1 VAL 89 HA -0.02 0.26 0.89 -0.75 4.13 4.52 3hi1B1 VAL 89 HB -0.07 -0.02 0.11 -0.04 2.12 2.10 3hi1B1 VAL 89 HG13 -0.48 -0.01 -0.30 -0.04 0.97 0.14 3hi1B1 VAL 89 HG23 -0.01 0.00 -0.05 -0.04 0.95 0.85 3hi1B1 TYR 90 H 0.13 0.71 0.33 -0.55 8.29 8.90 3hi1B1 TYR 90 HA 0.09 0.25 1.05 -0.75 4.56 5.20 3hi1B1 TYR 90 HB2 -0.04 -0.00 0.11 -0.04 3.06 3.09 3hi1B1 TYR 90 HB3 0.07 -0.04 -0.08 -0.04 2.98 2.89 3hi1B1 TYR 90 HD2 -0.07 0.06 -0.15 -0.04 7.15 6.95 3hi1B1 TYR 90 HE2 -0.07 0.02 -0.07 -0.04 6.85 6.70 3hi1B1 TYR 91 H 0.44 1.19 0.44 -0.55 8.29 9.82 3hi1B1 TYR 91 HA 0.31 0.01 1.01 -0.75 4.56 5.15 3hi1B1 TYR 91 HB2 0.37 -0.01 -0.01 -0.04 3.06 3.36 3hi1B1 TYR 91 HB3 0.41 0.03 -0.09 -0.04 2.98 3.29 3hi1B1 TYR 91 HD2 0.29 -0.02 -0.35 -0.04 7.15 7.03 3hi1B1 TYR 91 HE2 0.11 0.14 -0.23 -0.04 6.85 6.84 3hi1B1 CYS 92 H 0.12 0.02 0.17 -0.55 8.50 8.26 3hi1B1 CYS 92 HA -0.48 0.41 1.05 -0.75 4.58 4.81 3hi1B1 CYS 92 HB2 -0.34 0.09 -0.01 -0.04 2.97 2.67 3hi1B1 CYS 92 HB3 -2.10 -0.02 -0.01 -0.04 2.97 0.80 3hi1B1 ALA 93 H -0.07 0.68 0.27 -0.55 8.40 8.73 3hi1B1 ALA 93 HA -0.16 0.14 0.49 -0.75 4.34 4.06 3hi1B1 ALA 93 HB3 -0.94 0.01 -0.14 -0.04 1.41 0.29 3hi1B1 ARG 94 H -0.24 0.73 0.32 -0.55 8.46 8.72 3hi1B1 ARG 94 HA -0.81 0.10 0.87 -0.75 4.34 3.76 3hi1B1 ARG 94 HB2 -0.50 -0.11 0.19 -0.04 1.90 1.44 3hi1B1 ARG 94 HB3 -0.43 0.10 0.12 -0.04 1.80 1.55 3hi1B1 ARG 94 HG2 -0.89 -0.05 0.13 -0.04 1.67 0.81 3hi1B1 ARG 94 HG3 -2.87 0.03 0.11 -0.04 1.67 -1.10 3hi1B1 ARG 94 HD2 -0.93 -0.04 -0.01 -0.04 3.22 2.20 3hi1B1 ARG 94 HD3 -0.57 -0.04 -0.04 -0.04 3.22 2.53 3hi1B1 GLY 95 H -0.58 0.52 0.20 -0.55 8.43 8.03 3hi1B1 GLY 95 HA2 -0.31 0.14 0.19 -0.51 4.01 3.51 3hi1B1 GLY 95 HA3 -0.27 0.35 0.84 -0.51 4.01 4.42 3hi1B1 PRO 96 HA -0.21 0.34 0.10 -0.51 4.44 4.16 3hi1B1 PRO 96 HB2 -0.15 0.01 -0.16 -0.04 2.28 1.94 3hi1B1 PRO 96 HB3 -0.17 0.01 -0.13 -0.04 2.02 1.70 3hi1B1 PRO 96 HG2 -0.27 0.02 -0.11 -0.04 2.03 1.63 3hi1B1 PRO 96 HG3 -0.37 0.02 -0.06 -0.04 2.03 1.58 3hi1B1 PRO 96 HD2 -0.29 0.03 0.03 -0.04 3.68 3.41 3hi1B1 PRO 96 HD3 0.13 0.12 0.17 -0.04 3.65 4.03 3hi1B1 VAL 97 H -0.61 0.12 -0.16 -0.55 8.24 7.04 3hi1B1 VAL 97 HA -0.86 0.13 0.55 -0.75 4.13 3.19 3hi1B1 VAL 97 HB -2.05 -0.05 -0.04 -0.04 2.12 -0.06 3hi1B1 VAL 97 HG13 -0.72 0.08 -0.12 -0.04 0.97 0.18 3hi1B1 VAL 97 HG23 -0.63 -0.01 -0.08 -0.04 0.95 0.19 3hi1B1 PRO 98 HA -0.28 0.06 0.51 -0.51 4.44 4.22 3hi1B1 PRO 98 HB2 -0.31 -0.10 0.01 -0.04 2.28 1.84 3hi1B1 PRO 98 HB3 -0.34 0.14 0.01 -0.04 2.02 1.79 3hi1B1 PRO 98 HG2 -0.46 0.11 -0.15 -0.04 2.03 1.49 3hi1B1 PRO 98 HG3 -0.59 0.11 -0.45 -0.04 2.03 1.06 3hi1B1 PRO 98 HD2 -1.53 0.02 0.09 -0.04 3.68 2.22 3hi1B1 PRO 98 HD3 -1.63 0.18 -0.04 -0.04 3.65 2.11 3hi1B1 ALA 99 H -0.19 0.08 0.18 -0.55 8.40 7.93 3hi1B1 ALA 99 HA -0.02 0.17 0.47 -0.75 4.34 4.20 3hi1B1 ALA 99 HB3 -0.39 -0.03 0.13 -0.04 1.41 1.09 3hi1B1 VAL 100 H -0.28 0.01 -0.06 -0.55 8.24 7.35 3hi1B1 VAL 100 HA -0.10 0.26 0.90 -0.75 4.13 4.43 3hi1B1 VAL 100 HB -0.49 -0.04 0.09 -0.04 2.12 1.65 3hi1B1 VAL 100 HG13 -0.22 0.02 -0.09 -0.04 0.97 0.65 3hi1B1 VAL 100 HG23 -1.03 -0.05 -0.14 -0.04 0.95 -0.31 3hi1B1 PHE 100 H 0.09 0.15 0.12 -0.55 8.34 8.14 3hi1B1 PHE 100 HA -0.04 0.15 0.22 -0.75 4.62 4.19 3hi1B1 PHE 100 HB2 0.05 0.04 0.07 -0.04 3.15 3.28 3hi1B1 PHE 100 HB3 0.02 0.02 0.11 -0.04 3.06 3.17 3hi1B1 PHE 100 HD2 0.10 0.02 -0.08 -0.04 7.28 7.29 3hi1B1 PHE 100 HE2 0.13 0.02 -0.02 -0.04 7.38 7.47 3hi1B1 PHE 100 HZ 0.05 0.01 -0.01 -0.04 7.32 7.34 3hi1B1 TYR 100 H 0.20 0.14 0.13 -0.55 8.29 8.21 3hi1B1 TYR 100 HA -0.14 0.33 0.83 -0.75 4.56 4.82 3hi1B1 TYR 100 HB2 -0.09 -0.06 0.18 -0.04 3.06 3.06 3hi1B1 TYR 100 HB3 -0.13 -0.01 -0.01 -0.04 2.98 2.79 3hi1B1 TYR 100 HD2 -0.14 -0.02 -0.08 -0.04 7.15 6.87 3hi1B1 TYR 100 HE2 -0.13 0.05 -0.05 -0.04 6.85 6.68 3hi1B1 GLY 100 H -0.34 0.41 -0.45 -0.55 8.43 7.51 3hi1B1 GLY 100 HA2 -0.19 0.06 0.52 -0.51 4.01 3.89 3hi1B1 GLY 100 HA3 -0.27 -0.07 0.32 -0.51 4.01 3.49 3hi1B1 ASP 100 H -0.14 0.08 0.15 -0.55 8.40 7.95 3hi1B1 ASP 100 HA 0.04 0.21 0.90 -0.75 4.63 5.03 3hi1B1 ASP 100 HB2 -0.05 -0.04 0.05 -0.04 2.71 2.62 3hi1B1 ASP 100 HB3 -0.01 0.05 -0.07 -0.04 2.70 2.64 3hi1B1 TYR 100 H 0.20 0.14 0.13 -0.55 8.29 8.21 3hi1B1 TYR 100 HA -0.14 0.33 0.83 -0.75 4.56 4.82 3hi1B1 TYR 100 HB2 -0.09 -0.06 0.18 -0.04 3.06 3.06 3hi1B1 TYR 100 HB3 -0.13 -0.01 -0.01 -0.04 2.98 2.79 3hi1B1 TYR 100 HD2 -0.14 -0.02 -0.08 -0.04 7.15 6.87 3hi1B1 TYR 100 HE2 -0.13 0.05 -0.05 -0.04 6.85 6.68 3hi1B1 ARG 100 H -0.14 0.54 0.26 -0.55 8.46 8.57 3hi1B1 ARG 100 HA -0.01 0.00 0.42 -0.75 4.34 4.00 3hi1B1 ARG 100 HB2 0.03 -0.02 0.02 -0.04 1.90 1.89 3hi1B1 ARG 100 HB3 0.00 0.13 -0.43 -0.04 1.80 1.46 3hi1B1 ARG 100 HG2 -0.03 0.01 -0.59 -0.04 1.67 1.02 3hi1B1 ARG 100 HG3 -0.00 -0.02 -0.24 -0.04 1.67 1.37 3hi1B1 ARG 100 HD2 -0.05 -0.08 -0.42 -0.04 3.22 2.63 3hi1B1 ARG 100 HD3 -0.11 0.08 -0.17 -0.04 3.22 2.97 3hi1B1 LEU 100 H 0.05 0.13 0.06 -0.55 8.37 8.06 3hi1B1 LEU 100 HA -0.21 0.44 0.91 -0.75 4.35 4.74 3hi1B1 LEU 100 HB2 0.17 -0.06 0.12 -0.04 1.64 1.83 3hi1B1 LEU 100 HB3 -0.68 0.05 -0.08 -0.04 1.64 0.89 3hi1B1 LEU 100 HG -0.08 -0.12 -0.16 -0.04 1.64 1.25 3hi1B1 LEU 100 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.76 3hi1B1 LEU 100 HD23 -0.17 0.02 -0.36 -0.04 0.89 0.34 3hi1B1 ASP 101 H -0.16 0.45 0.10 -0.55 8.40 8.24 3hi1B1 ASP 101 HA 0.19 0.10 0.62 -0.75 4.63 4.78 3hi1B1 ASP 101 HB2 0.01 -0.07 -0.26 -0.04 2.71 2.35 3hi1B1 ASP 101 HB3 -0.04 -0.01 -0.08 -0.04 2.70 2.53 3hi1B1 PRO 102 HA 0.17 0.02 0.30 -0.51 4.44 4.41 3hi1B1 PRO 102 HB2 0.09 -0.05 -0.01 -0.04 2.28 2.27 3hi1B1 PRO 102 HB3 0.10 0.17 0.10 -0.04 2.02 2.35 3hi1B1 PRO 102 HG2 0.02 -0.03 0.02 -0.04 2.03 2.00 3hi1B1 PRO 102 HG3 0.03 0.06 0.13 -0.04 2.03 2.22 3hi1B1 PRO 102 HD2 -0.12 0.19 -0.50 -0.04 3.68 3.21 3hi1B1 PRO 102 HD3 -0.04 0.06 -0.11 -0.04 3.65 3.52 3hi1B1 TRP 103 H 0.41 0.12 0.07 -0.55 7.97 8.02 3hi1B1 TRP 103 HA 0.06 0.21 0.82 -0.75 4.62 4.95 3hi1B1 TRP 103 HB2 0.00 0.01 0.06 -0.04 3.23 3.27 3hi1B1 TRP 103 HB3 0.02 -0.01 0.11 -0.04 3.23 3.31 3hi1B1 TRP 103 HD1 -0.02 -0.18 -0.35 -0.04 7.22 6.63 3hi1B1 TRP 103 HE1 -0.03 0.37 -0.01 -0.04 10.20 10.49 3hi1B1 TRP 103 HE3 -0.26 -0.01 -0.13 -0.04 7.59 7.16 3hi1B1 TRP 103 HZ2 -0.02 -0.03 -0.05 -0.04 7.44 7.30 3hi1B1 TRP 103 HZ3 -0.19 -0.03 -0.17 -0.04 7.13 6.70 3hi1B1 TRP 103 HH2 -0.00 -0.05 -0.12 -0.04 7.19 6.97 3hi1B1 GLY 104 H 0.37 0.31 0.18 -0.55 8.43 8.74 3hi1B1 GLY 104 HA2 0.18 0.26 0.72 -0.51 4.01 4.67 3hi1B1 GLY 104 HA3 0.22 -0.20 0.39 -0.51 4.01 3.91 3hi1B1 GLN 105 H 0.17 0.04 0.20 -0.55 8.47 8.34 3hi1B1 GLN 105 HA 0.20 0.18 0.80 -0.75 4.36 4.78 3hi1B1 GLN 105 HB2 0.09 0.16 0.02 -0.04 2.15 2.38 3hi1B1 GLN 105 HB3 0.09 0.01 0.13 -0.04 2.02 2.21 3hi1B1 GLN 105 HG2 0.10 -0.12 0.20 -0.04 2.40 2.53 3hi1B1 GLN 105 HG3 0.06 0.03 0.08 -0.04 2.39 2.52 3hi1B1 GLN 105 HE21 0.09 0.01 0.01 -0.04 6.97 7.04 3hi1B1 GLN 105 HE22 0.10 0.18 0.17 -0.04 7.69 8.10 3hi1B1 GLY 106 H 0.19 -0.20 0.06 -0.55 8.43 7.94 3hi1B1 GLY 106 HA2 -0.11 0.24 0.41 -0.51 4.01 4.03 3hi1B1 GLY 106 HA3 -0.45 0.16 0.55 -0.51 4.01 3.76 3hi1B1 THR 107 H -0.01 0.49 0.28 -0.55 8.28 8.50 3hi1B1 THR 107 HA -0.01 0.20 0.86 -0.75 4.39 4.68 3hi1B1 THR 107 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 3hi1B1 THR 107 HG23 -0.04 0.05 -0.23 -0.04 1.22 0.95 3hi1B1 LEU 108 H -0.03 0.17 0.09 -0.55 8.37 8.05 3hi1B1 LEU 108 HA 0.02 0.15 0.82 -0.75 4.35 4.58 3hi1B1 LEU 108 HB2 -0.02 -0.05 0.00 -0.04 1.64 1.53 3hi1B1 LEU 108 HB3 -0.04 0.01 0.10 -0.04 1.64 1.68 3hi1B1 LEU 108 HG -0.04 0.08 -0.44 -0.04 1.64 1.19 3hi1B1 LEU 108 HD13 0.01 0.03 -0.18 -0.04 0.93 0.74 3hi1B1 LEU 108 HD23 -0.06 -0.04 -0.22 -0.04 0.89 0.53 3hi1B1 VAL 109 H 0.11 0.67 0.37 -0.55 8.24 8.85 3hi1B1 VAL 109 HA -0.05 0.37 1.03 -0.75 4.13 4.72 3hi1B1 VAL 109 HB 0.02 -0.04 0.10 -0.04 2.12 2.16 3hi1B1 VAL 109 HG13 -0.13 -0.00 -0.30 -0.04 0.97 0.50 3hi1B1 VAL 109 HG23 -0.21 0.03 -0.17 -0.04 0.95 0.56 3hi1B1 THR 110 H -0.05 0.92 0.38 -0.55 8.28 8.98 3hi1B1 THR 110 HA 0.02 0.08 0.94 -0.75 4.39 4.67 3hi1B1 THR 110 HB -0.08 -0.02 0.07 -0.04 4.32 4.25 3hi1B1 THR 110 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.12 3hi1B1 VAL 111 H 0.05 0.14 0.08 -0.55 8.24 7.96 3hi1B1 VAL 111 HA 0.02 0.47 0.91 -0.75 4.13 4.77 3hi1B1 VAL 111 HB 0.04 -0.12 -0.11 -0.04 2.12 1.89 3hi1B1 VAL 111 HG13 0.02 -0.02 -0.52 -0.04 0.97 0.41 3hi1B1 VAL 111 HG23 0.02 0.04 -0.31 -0.04 0.95 0.65 3hi1B1 SER 112 H 0.06 0.60 0.10 -0.55 8.46 8.67 3hi1B1 SER 112 HA 0.08 0.00 0.60 -0.75 4.49 4.41 3hi1B1 SER 112 HB2 0.25 0.12 -0.19 -0.04 3.95 4.08 3hi1B1 SER 112 HB3 0.30 0.06 -0.22 -0.04 3.93 4.03 3hi1B1 SER 113 H 0.04 0.10 0.17 -0.55 8.46 8.23 3hi1B1 SER 113 HA 0.03 0.15 0.71 -0.75 4.49 4.63 3hi1B1 SER 113 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 3hi1B1 SER 113 HB3 0.01 -0.01 0.12 -0.04 3.93 4.01 3hi1B1 ALA 114 H 0.03 -0.08 -0.10 -0.55 8.40 7.71 3hi1B1 ALA 114 HA -0.04 0.01 0.36 -0.75 4.34 3.92 3hi1B1 ALA 114 HB3 -0.29 0.01 0.02 -0.04 1.41 1.11 3hi1B1 SER 115 H 0.00 0.04 0.10 -0.55 8.46 8.06 3hi1B1 SER 115 HA 0.10 0.12 0.54 -0.75 4.49 4.50 3hi1B1 SER 115 HB2 0.04 -0.04 0.04 -0.04 3.95 3.95 3hi1B1 SER 115 HB3 0.06 0.12 0.08 -0.04 3.93 4.15 3hi1B1 THR 116 H 0.11 0.06 0.14 -0.55 8.28 8.04 3hi1B1 THR 116 HA 0.27 0.24 0.57 -0.75 4.39 4.70 3hi1B1 THR 116 HB 0.08 -0.07 0.10 -0.04 4.32 4.40 3hi1B1 THR 116 HG23 0.13 0.06 -0.25 -0.04 1.22 1.11 3hi1B1 LYS 117 H 0.30 0.88 0.36 -0.55 8.42 9.41 3hi1B1 LYS 117 HA 0.12 0.06 0.72 -0.75 4.32 4.47 3hi1B1 LYS 117 HB2 0.10 0.02 -0.10 -0.04 1.87 1.85 3hi1B1 LYS 117 HB3 0.18 -0.08 -0.02 -0.04 1.79 1.83 3hi1B1 LYS 117 HG2 0.09 0.12 -0.13 -0.04 1.46 1.50 3hi1B1 LYS 117 HG3 0.08 0.08 -0.02 -0.04 1.46 1.56 3hi1B1 LYS 117 HD2 0.05 -0.05 -0.00 -0.04 1.69 1.64 3hi1B1 LYS 117 HD3 0.04 -0.08 -0.09 -0.04 1.68 1.52 3hi1B1 LYS 117 HE2 0.03 -0.12 -0.02 -0.04 2.99 2.85 3hi1B1 LYS 117 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.96 3hi1B1 GLY 118 H 0.09 0.10 0.12 -0.55 8.43 8.20 3hi1B1 GLY 118 HA2 0.09 0.03 0.51 -0.51 4.01 4.13 3hi1B1 GLY 118 HA3 0.06 0.02 0.32 -0.51 4.01 3.90 3hi1B1 PRO 119 HA 0.06 0.33 0.24 -0.51 4.44 4.57 3hi1B1 PRO 119 HB2 -0.11 -0.04 -0.22 -0.04 2.28 1.86 3hi1B1 PRO 119 HB3 -0.24 -0.02 -0.15 -0.04 2.02 1.57 3hi1B1 PRO 119 HG2 -0.12 -0.01 -0.13 -0.04 2.03 1.72 3hi1B1 PRO 119 HG3 -0.24 -0.01 -0.14 -0.04 2.03 1.60 3hi1B1 PRO 119 HD2 -0.03 0.05 0.14 -0.04 3.68 3.80 3hi1B1 PRO 119 HD3 -0.36 0.14 0.15 -0.04 3.65 3.54 3hi1B1 SER 120 H -0.00 0.75 0.30 -0.55 8.46 8.96 3hi1B1 SER 120 HA -0.20 0.12 0.82 -0.75 4.49 4.49 3hi1B1 SER 120 HB2 0.01 -0.03 0.12 -0.04 3.95 4.00 3hi1B1 SER 120 HB3 -0.31 -0.02 0.03 -0.04 3.93 3.59 3hi1B1 VAL 121 H -0.40 0.18 0.09 -0.55 8.24 7.56 3hi1B1 VAL 121 HA -0.28 0.37 1.07 -0.75 4.13 4.53 3hi1B1 VAL 121 HB -0.19 -0.02 0.01 -0.04 2.12 1.87 3hi1B1 VAL 121 HG13 -0.10 -0.02 -0.24 -0.04 0.97 0.57 3hi1B1 VAL 121 HG23 -0.15 -0.00 -0.23 -0.04 0.95 0.52 3hi1B1 PHE 122 H -0.02 0.59 0.36 -0.55 8.34 8.72 3hi1B1 PHE 122 HA 0.03 0.21 0.94 -0.75 4.62 5.04 3hi1B1 PHE 122 HB2 0.04 -0.05 0.07 -0.04 3.15 3.16 3hi1B1 PHE 122 HB3 0.03 0.06 0.09 -0.04 3.06 3.21 3hi1B1 PHE 122 HD2 0.03 0.02 -0.02 -0.04 7.28 7.27 3hi1B1 PHE 122 HE2 0.02 -0.01 -0.07 -0.04 7.38 7.27 3hi1B1 PHE 122 HZ 0.02 -0.00 -0.08 -0.04 7.32 7.22 3hi1B1 PRO 123 HA 0.15 0.16 0.69 -0.51 4.44 4.93 3hi1B1 PRO 123 HB2 0.11 -0.02 0.03 -0.04 2.28 2.36 3hi1B1 PRO 123 HB3 0.12 0.10 0.09 -0.04 2.02 2.29 3hi1B1 PRO 123 HG2 0.11 -0.01 0.15 -0.04 2.03 2.23 3hi1B1 PRO 123 HG3 0.10 0.10 0.14 -0.04 2.03 2.33 3hi1B1 PRO 123 HD2 0.25 0.09 0.28 -0.04 3.68 4.25 3hi1B1 PRO 123 HD3 0.15 0.18 0.21 -0.04 3.65 4.15 3hi1B1 LEU 124 H 0.16 0.86 0.25 -0.55 8.37 9.09 3hi1B1 LEU 124 HA 0.08 0.16 0.78 -0.75 4.35 4.62 3hi1B1 LEU 124 HB2 0.12 -0.18 0.10 -0.04 1.64 1.64 3hi1B1 LEU 124 HB3 0.07 0.05 -0.02 -0.04 1.64 1.69 3hi1B1 LEU 124 HG 0.14 -0.04 -0.47 -0.04 1.64 1.23 3hi1B1 LEU 124 HD13 0.10 -0.00 -0.21 -0.04 0.93 0.78 3hi1B1 LEU 124 HD23 0.08 0.06 -0.09 -0.04 0.89 0.90 3hi1B1 ALA 125 H 0.06 0.19 -0.13 -0.55 8.40 7.97 3hi1B1 ALA 125 HA 0.06 0.07 0.28 -0.75 4.34 3.99 3hi1B1 ALA 125 HB3 0.04 -0.01 0.10 -0.04 1.41 1.50 3hi1B1 PRO 126 HA -0.01 0.24 0.55 -0.51 4.44 4.71 3hi1B1 PRO 126 HB2 -0.01 0.00 -0.15 -0.04 2.28 2.08 3hi1B1 PRO 126 HB3 -0.05 0.03 -0.10 -0.04 2.02 1.86 3hi1B1 PRO 126 HG2 0.00 0.06 -0.08 -0.04 2.03 1.97 3hi1B1 PRO 126 HG3 -0.05 0.03 -0.06 -0.04 2.03 1.91 3hi1B1 PRO 126 HD2 0.03 0.03 -0.19 -0.04 3.68 3.50 3hi1B1 PRO 126 HD3 0.04 0.09 0.03 -0.04 3.65 3.77 3hi1B1 SER 127 H -0.01 0.14 0.24 -0.55 8.46 8.28 3hi1B1 SER 127 HA 0.00 0.16 0.65 -0.75 4.49 4.56 3hi1B1 SER 127 HB2 -0.00 -0.25 0.21 -0.04 3.95 3.86 3hi1B1 SER 127 HB3 0.00 -0.04 0.18 -0.04 3.93 4.03 3hi1B1 SER 128 H 0.01 0.24 0.19 -0.55 8.46 8.35 3hi1B1 SER 128 HA 0.00 0.15 0.58 -0.75 4.49 4.47 3hi1B1 SER 128 HB2 0.01 0.03 0.07 -0.04 3.95 4.01 3hi1B1 SER 128 HB3 0.01 0.07 0.07 -0.04 3.93 4.04 3hi1B1 LYS 129 H 0.00 -0.04 -0.16 -0.55 8.42 7.67 3hi1B1 LYS 129 HA 0.00 0.19 0.65 -0.75 4.32 4.40 3hi1B1 LYS 129 HB2 0.00 0.00 0.06 -0.04 1.87 1.89 3hi1B1 LYS 129 HB3 0.00 -0.04 0.10 -0.04 1.79 1.80 3hi1B1 LYS 129 HG2 -0.00 0.06 -0.19 -0.04 1.46 1.29 3hi1B1 LYS 129 HG3 0.00 0.02 0.01 -0.04 1.46 1.44 3hi1B1 LYS 129 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.64 3hi1B1 LYS 129 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3hi1B1 LYS 129 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.94 3hi1B1 LYS 129 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.94 3hi1B1 SER 130 H -0.00 -0.01 -0.14 -0.55 8.46 7.76 3hi1B1 SER 130 HA -0.00 0.04 0.09 -0.75 4.49 3.86 3hi1B1 SER 130 HB2 -0.01 0.08 0.06 -0.04 3.95 4.03 3hi1B1 SER 130 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.03 3hi1B1 THR 131 H -0.01 0.07 -0.10 -0.55 8.28 7.69 3hi1B1 THR 131 HA -0.00 0.20 0.66 -0.75 4.39 4.50 3hi1B1 THR 131 HB -0.01 0.29 0.21 -0.04 4.32 4.77 3hi1B1 THR 131 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 3hi1B1 SER 132 H -0.00 0.45 -0.20 -0.55 8.46 8.16 3hi1B1 SER 132 HA -0.00 0.01 0.19 -0.75 4.49 3.93 3hi1B1 SER 132 HB2 0.00 -0.06 0.12 -0.04 3.95 3.98 3hi1B1 SER 132 HB3 0.00 0.11 -0.04 -0.04 3.93 3.97 3hi1B1 GLY 133 H -0.00 0.08 -0.93 -0.55 8.43 7.04 3hi1B1 GLY 133 HA2 -0.00 0.12 0.72 -0.51 4.01 4.34 3hi1B1 GLY 133 HA3 -0.00 0.01 0.32 -0.51 4.01 3.82 3hi1B1 GLY 134 H -0.00 0.16 -0.07 -0.55 8.43 7.97 3hi1B1 GLY 134 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 3hi1B1 GLY 134 HA3 -0.00 0.19 0.89 -0.51 4.01 4.58 3hi1B1 THR 135 H -0.01 0.28 0.15 -0.55 8.28 8.15 3hi1B1 THR 135 HA -0.02 -0.05 1.06 -0.75 4.39 4.63 3hi1B1 THR 135 HB -0.04 0.07 -0.26 -0.04 4.32 4.05 3hi1B1 THR 135 HG23 -0.02 -0.03 -0.22 -0.04 1.22 0.91 3hi1B1 ALA 136 H -0.05 0.74 0.28 -0.55 8.40 8.83 3hi1B1 ALA 136 HA -0.03 0.15 0.91 -0.75 4.34 4.61 3hi1B1 ALA 136 HB3 -0.04 -0.00 -0.03 -0.04 1.41 1.30 3hi1B1 ALA 137 H -0.04 0.13 0.22 -0.55 8.40 8.16 3hi1B1 ALA 137 HA -0.12 0.31 1.17 -0.75 4.34 4.95 3hi1B1 ALA 137 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.32 3hi1B1 LEU 138 H -0.18 0.63 0.40 -0.55 8.37 8.66 3hi1B1 LEU 138 HA -0.03 0.22 0.63 -0.75 4.35 4.42 3hi1B1 LEU 138 HB2 -0.03 0.09 0.15 -0.04 1.64 1.80 3hi1B1 LEU 138 HB3 -0.11 -0.04 -0.15 -0.04 1.64 1.30 3hi1B1 LEU 138 HG -0.40 -0.03 -0.32 -0.04 1.64 0.85 3hi1B1 LEU 138 HD13 -0.26 -0.01 -0.16 -0.04 0.93 0.46 3hi1B1 LEU 138 HD23 -0.46 0.03 -0.13 -0.04 0.89 0.30 3hi1B1 GLY 139 H 0.10 0.41 0.30 -0.55 8.43 8.70 3hi1B1 GLY 139 HA2 0.33 0.03 0.48 -0.51 4.01 4.34 3hi1B1 GLY 139 HA3 0.23 0.15 0.59 -0.51 4.01 4.47 3hi1B1 CYS 140 H 0.42 0.71 0.40 -0.55 8.50 9.48 3hi1B1 CYS 140 HA 0.17 0.23 1.03 -0.75 4.58 5.26 3hi1B1 CYS 140 HB2 0.00 -0.04 0.09 -0.04 2.97 2.98 3hi1B1 CYS 140 HB3 -0.02 0.02 -0.12 -0.04 2.97 2.81 3hi1B1 LEU 141 H 0.15 1.00 0.30 -0.55 8.37 9.28 3hi1B1 LEU 141 HA 0.14 0.16 1.06 -0.75 4.35 4.96 3hi1B1 LEU 141 HB2 0.15 -0.01 -0.04 -0.04 1.64 1.70 3hi1B1 LEU 141 HB3 0.28 -0.03 0.16 -0.04 1.64 2.00 3hi1B1 LEU 141 HG 0.25 -0.02 -0.26 -0.04 1.64 1.57 3hi1B1 LEU 141 HD13 0.12 0.05 -0.11 -0.04 0.93 0.95 3hi1B1 LEU 141 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.85 3hi1B1 VAL 142 H 0.11 0.55 0.26 -0.55 8.24 8.61 3hi1B1 VAL 142 HA -0.01 0.16 0.83 -0.75 4.13 4.36 3hi1B1 VAL 142 HB 0.09 -0.05 0.11 -0.04 2.12 2.23 3hi1B1 VAL 142 HG13 -0.12 -0.00 -0.24 -0.04 0.97 0.57 3hi1B1 VAL 142 HG23 -0.04 -0.01 -0.18 -0.04 0.95 0.67 3hi1B1 LYS 143 H 0.06 0.78 0.32 -0.55 8.42 9.02 3hi1B1 LYS 143 HA 0.17 0.11 1.11 -0.75 4.32 4.96 3hi1B1 LYS 143 HB2 0.27 -0.02 -0.18 -0.04 1.87 1.90 3hi1B1 LYS 143 HB3 0.30 0.03 0.03 -0.04 1.79 2.11 3hi1B1 LYS 143 HG2 0.12 0.01 -0.05 -0.04 1.46 1.50 3hi1B1 LYS 143 HG3 0.11 -0.04 0.06 -0.04 1.46 1.55 3hi1B1 LYS 143 HD2 0.13 -0.01 -0.09 -0.04 1.69 1.68 3hi1B1 LYS 143 HD3 0.13 0.01 -0.06 -0.04 1.68 1.72 3hi1B1 LYS 143 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 3hi1B1 LYS 143 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 3hi1B1 ASP 144 H 0.07 0.23 0.25 -0.55 8.40 8.40 3hi1B1 ASP 144 HA 0.00 0.00 0.32 -0.75 4.63 4.20 3hi1B1 ASP 144 HB2 0.09 0.10 -0.20 -0.04 2.71 2.66 3hi1B1 ASP 144 HB3 0.05 0.03 0.08 -0.04 2.70 2.81 3hi1B1 TYR 145 H -0.19 0.36 0.12 -0.55 8.29 8.03 3hi1B1 TYR 145 HA -0.00 0.35 0.64 -0.75 4.56 4.79 3hi1B1 TYR 145 HB2 -0.51 0.15 -0.04 -0.04 3.06 2.62 3hi1B1 TYR 145 HB3 -0.17 -0.07 -0.40 -0.04 2.98 2.31 3hi1B1 TYR 145 HD2 -0.09 0.13 -0.48 -0.04 7.15 6.67 3hi1B1 TYR 145 HE2 -0.01 -0.05 -0.27 -0.04 6.85 6.48 3hi1B1 PHE 146 H 0.28 0.70 0.27 -0.55 8.34 9.03 3hi1B1 PHE 146 HA 0.25 -0.06 0.51 -0.75 4.62 4.56 3hi1B1 PHE 146 HB2 0.05 0.02 -0.14 -0.04 3.15 3.04 3hi1B1 PHE 146 HB3 0.08 0.06 -0.04 -0.04 3.06 3.12 3hi1B1 PHE 146 HD2 0.14 0.12 -0.14 -0.04 7.28 7.36 3hi1B1 PHE 146 HE2 0.12 0.01 -0.17 -0.04 7.38 7.30 3hi1B1 PHE 146 HZ 0.07 -0.06 -0.10 -0.04 7.32 7.19 3hi1B1 PRO 147 HA -0.97 0.04 0.31 -0.51 4.44 3.32 3hi1B1 PRO 147 HB2 -0.44 -0.02 0.12 -0.04 2.28 1.89 3hi1B1 PRO 147 HB3 -1.30 0.01 0.01 -0.04 2.02 0.70 3hi1B1 PRO 147 HG2 -0.18 0.25 -0.15 -0.04 2.03 1.90 3hi1B1 PRO 147 HG3 -0.24 0.00 -0.11 -0.04 2.03 1.65 3hi1B1 PRO 147 HD2 -0.03 0.03 0.18 -0.04 3.68 3.82 3hi1B1 PRO 147 HD3 -0.09 0.10 0.12 -0.04 3.65 3.74 3hi1B1 GLU 148 H -0.30 0.08 0.07 -0.55 8.60 7.90 3hi1B1 GLU 148 HA 0.13 0.07 0.58 -0.75 4.29 4.31 3hi1B1 GLU 148 HB2 -0.25 0.02 0.04 -0.04 2.09 1.86 3hi1B1 GLU 148 HB3 -0.13 0.02 0.07 -0.04 1.99 1.91 3hi1B1 GLU 148 HG2 -0.61 -0.00 -0.09 -0.04 2.34 1.60 3hi1B1 GLU 148 HG3 -1.27 0.01 -0.03 -0.04 2.34 1.01 3hi1B1 PRO 149 HA 0.03 -0.04 0.38 -0.51 4.44 4.31 3hi1B1 PRO 149 HB2 -0.01 0.19 0.10 -0.04 2.28 2.52 3hi1B1 PRO 149 HB3 -0.02 -0.02 0.09 -0.04 2.02 2.03 3hi1B1 PRO 149 HG2 -0.03 0.03 -0.06 -0.04 2.03 1.92 3hi1B1 PRO 149 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 3hi1B1 PRO 149 HD2 -0.07 0.02 0.28 -0.04 3.68 3.87 3hi1B1 PRO 149 HD3 -0.06 0.18 0.34 -0.04 3.65 4.07 3hi1B1 VAL 150 H -0.03 0.12 0.18 -0.55 8.24 7.96 3hi1B1 VAL 150 HA -0.06 0.37 0.90 -0.75 4.13 4.58 3hi1B1 VAL 150 HB -0.23 -0.01 0.03 -0.04 2.12 1.86 3hi1B1 VAL 150 HG13 -0.93 -0.01 -0.17 -0.04 0.97 -0.18 3hi1B1 VAL 150 HG23 -0.15 -0.03 -0.19 -0.04 0.95 0.54 3hi1B1 THR 151 H -0.08 0.44 0.29 -0.55 8.28 8.38 3hi1B1 THR 151 HA -0.03 0.13 0.87 -0.75 4.39 4.61 3hi1B1 THR 151 HB -0.03 0.06 -0.02 -0.04 4.32 4.29 3hi1B1 THR 151 HG23 -0.02 0.00 -0.17 -0.04 1.22 0.99 3hi1B1 VAL 152 H -0.04 0.17 0.14 -0.55 8.24 7.96 3hi1B1 VAL 152 HA -0.17 0.40 1.00 -0.75 4.13 4.61 3hi1B1 VAL 152 HB -0.05 -0.00 -0.02 -0.04 2.12 2.00 3hi1B1 VAL 152 HG13 -0.46 0.00 -0.09 -0.04 0.97 0.38 3hi1B1 VAL 152 HG23 -0.06 -0.01 -0.15 -0.04 0.95 0.69 3hi1B1 SER 153 H -0.28 0.34 0.38 -0.55 8.46 8.36 3hi1B1 SER 153 HA 0.01 0.19 0.45 -0.75 4.49 4.38 3hi1B1 SER 153 HB2 0.02 -0.01 0.12 -0.04 3.95 4.04 3hi1B1 SER 153 HB3 -0.03 0.14 -0.07 -0.04 3.93 3.92 3hi1B1 TRP 154 H 0.22 0.36 0.20 -0.55 7.97 8.20 3hi1B1 TRP 154 HA 0.04 0.27 1.28 -0.75 4.62 5.45 3hi1B1 TRP 154 HB2 0.04 0.25 0.06 -0.04 3.23 3.53 3hi1B1 TRP 154 HB3 0.09 -0.01 -0.06 -0.04 3.23 3.22 3hi1B1 TRP 154 HD1 0.00 0.06 -0.24 -0.04 7.22 7.00 3hi1B1 TRP 154 HE1 0.01 0.01 -0.32 -0.04 10.20 9.86 3hi1B1 TRP 154 HE3 0.12 -0.02 -0.34 -0.04 7.59 7.31 3hi1B1 TRP 154 HZ2 0.04 0.15 -0.15 -0.04 7.44 7.43 3hi1B1 TRP 154 HZ3 0.07 0.02 -0.29 -0.04 7.13 6.89 3hi1B1 TRP 154 HH2 0.03 -0.05 -0.34 -0.04 7.19 6.79 3hi1B1 ASN 155 H 0.22 0.91 0.39 -0.55 8.53 9.51 3hi1B1 ASN 155 HA 0.09 0.07 0.38 -0.75 4.76 4.55 3hi1B1 ASN 155 HB2 0.14 -0.08 0.05 -0.04 2.88 2.95 3hi1B1 ASN 155 HB3 0.06 0.06 0.25 -0.04 2.79 3.12 3hi1B1 ASN 155 HD21 -0.19 0.22 0.10 -0.04 7.03 7.11 3hi1B1 ASN 155 HD22 0.01 -0.06 0.03 -0.04 7.74 7.68 3hi1B1 SER 156 H 0.02 0.11 -0.31 -0.55 8.46 7.73 3hi1B1 SER 156 HA -0.01 0.03 0.15 -0.75 4.49 3.90 3hi1B1 SER 156 HB2 0.02 0.19 -0.05 -0.04 3.95 4.07 3hi1B1 SER 156 HB3 0.00 0.03 0.16 -0.04 3.93 4.09 3hi1B1 GLY 157 H 0.08 0.14 -0.44 -0.55 8.43 7.67 3hi1B1 GLY 157 HA2 0.08 -0.03 0.25 -0.51 4.01 3.80 3hi1B1 GLY 157 HA3 0.04 0.09 0.36 -0.51 4.01 3.99 3hi1B1 ALA 158 H 0.06 0.33 -0.51 -0.55 8.40 7.73 3hi1B1 ALA 158 HA 0.03 0.06 0.57 -0.75 4.34 4.25 3hi1B1 ALA 158 HB3 0.04 -0.02 0.12 -0.04 1.41 1.50 3hi1B1 LEU 159 H 0.12 0.20 -0.04 -0.55 8.37 8.11 3hi1B1 LEU 159 HA 0.06 0.06 0.69 -0.75 4.35 4.40 3hi1B1 LEU 159 HB2 0.13 0.01 -0.01 -0.04 1.64 1.73 3hi1B1 LEU 159 HB3 0.22 -0.06 -0.03 -0.04 1.64 1.73 3hi1B1 LEU 159 HG 0.01 -0.01 -0.41 -0.04 1.64 1.19 3hi1B1 LEU 159 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3hi1B1 LEU 159 HD23 0.05 -0.02 -0.17 -0.04 0.89 0.71 3hi1B1 THR 160 H 0.03 0.01 0.18 -0.55 8.28 7.95 3hi1B1 THR 160 HA 0.07 0.18 0.97 -0.75 4.39 4.86 3hi1B1 THR 160 HB 0.02 -0.02 0.02 -0.04 4.32 4.30 3hi1B1 THR 160 HG23 0.04 0.03 -0.28 -0.04 1.22 0.97 3hi1B1 SER 161 H -0.01 0.03 0.20 -0.55 8.46 8.13 3hi1B1 SER 161 HA -0.07 0.14 0.71 -0.75 4.49 4.52 3hi1B1 SER 161 HB2 -0.04 0.01 0.12 -0.04 3.95 4.00 3hi1B1 SER 161 HB3 -0.02 0.02 0.14 -0.04 3.93 4.03 3hi1B1 GLY 162 H -0.13 0.18 0.20 -0.55 8.43 8.13 3hi1B1 GLY 162 HA2 -0.13 0.01 0.36 -0.51 4.01 3.73 3hi1B1 GLY 162 HA3 -0.12 0.19 0.75 -0.51 4.01 4.32 3hi1B1 VAL 163 H -0.18 0.18 -0.21 -0.55 8.24 7.49 3hi1B1 VAL 163 HA -0.19 0.22 0.86 -0.75 4.13 4.27 3hi1B1 VAL 163 HB -0.04 0.11 0.10 -0.04 2.12 2.25 3hi1B1 VAL 163 HG13 0.19 -0.03 -0.23 -0.04 0.97 0.87 3hi1B1 VAL 163 HG23 -0.10 -0.02 -0.33 -0.04 0.95 0.46 3hi1B1 HIS 164 H -0.01 0.85 0.37 -0.55 8.41 9.08 3hi1B1 HIS 164 HA -0.12 0.15 0.80 -0.75 4.63 4.70 3hi1B1 HIS 164 HB2 -0.17 -0.04 0.08 -0.04 3.26 3.10 3hi1B1 HIS 164 HB3 -0.55 0.01 -0.04 -0.04 3.20 2.57 3hi1B1 HIS 164 HD2 -0.13 0.02 0.04 -0.04 6.97 6.85 3hi1B1 HIS 164 HE1 -0.04 -0.04 -0.10 -0.04 7.75 7.54 3hi1B1 THR 165 H -0.03 0.24 0.12 -0.55 8.28 8.06 3hi1B1 THR 165 HA 0.11 0.12 1.19 -0.75 4.39 5.06 3hi1B1 THR 165 HB 0.04 0.02 0.13 -0.04 4.32 4.47 3hi1B1 THR 165 HG23 0.09 0.02 -0.10 -0.04 1.22 1.19 3hi1B1 PHE 166 H 0.32 0.59 0.33 -0.55 8.34 9.02 3hi1B1 PHE 166 HA 0.07 0.11 0.49 -0.75 4.62 4.53 3hi1B1 PHE 166 HB2 0.08 -0.10 0.23 -0.04 3.15 3.33 3hi1B1 PHE 166 HB3 0.06 0.12 0.11 -0.04 3.06 3.30 3hi1B1 PHE 166 HD2 0.06 0.14 0.02 -0.04 7.28 7.46 3hi1B1 PHE 166 HE2 0.02 -0.02 -0.07 -0.04 7.38 7.27 3hi1B1 PHE 166 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 3hi1B1 PRO 167 HA 0.11 -0.00 0.58 -0.51 4.44 4.61 3hi1B1 PRO 167 HB2 0.13 0.04 0.03 -0.04 2.28 2.43 3hi1B1 PRO 167 HB3 0.09 0.02 0.13 -0.04 2.02 2.22 3hi1B1 PRO 167 HG2 0.11 0.01 0.11 -0.04 2.03 2.22 3hi1B1 PRO 167 HG3 0.08 0.05 0.13 -0.04 2.03 2.25 3hi1B1 PRO 167 HD2 0.28 0.05 0.24 -0.04 3.68 4.21 3hi1B1 PRO 167 HD3 0.08 0.19 0.24 -0.04 3.65 4.13 3hi1B1 ALA 168 H 0.11 0.04 0.17 -0.55 8.40 8.17 3hi1B1 ALA 168 HA 0.18 0.15 0.46 -0.75 4.34 4.37 3hi1B1 ALA 168 HB3 0.16 -0.03 0.01 -0.04 1.41 1.52 3hi1B1 VAL 169 H 0.15 0.51 0.33 -0.55 8.24 8.67 3hi1B1 VAL 169 HA 0.12 0.18 0.87 -0.75 4.13 4.54 3hi1B1 VAL 169 HB 0.03 -0.00 0.02 -0.04 2.12 2.13 3hi1B1 VAL 169 HG13 0.06 0.03 -0.10 -0.04 0.97 0.91 3hi1B1 VAL 169 HG23 0.03 0.05 0.01 -0.04 0.95 1.00 3hi1B1 LEU 170 H 0.02 0.18 0.07 -0.55 8.37 8.09 3hi1B1 LEU 170 HA -0.44 0.13 0.61 -0.75 4.35 3.89 3hi1B1 LEU 170 HB2 -0.20 -0.01 -0.01 -0.04 1.64 1.38 3hi1B1 LEU 170 HB3 -0.10 -0.02 0.10 -0.04 1.64 1.58 3hi1B1 LEU 170 HG -0.20 0.05 -0.29 -0.04 1.64 1.15 3hi1B1 LEU 170 HD13 -0.75 0.02 -0.31 -0.04 0.93 -0.15 3hi1B1 LEU 170 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.68 3hi1B1 GLN 171 H -0.18 0.72 0.30 -0.55 8.47 8.76 3hi1B1 GLN 171 HA -0.06 0.10 0.63 -0.75 4.36 4.27 3hi1B1 GLN 171 HB2 -0.09 0.02 0.17 -0.04 2.15 2.21 3hi1B1 GLN 171 HB3 -0.05 -0.09 0.10 -0.04 2.02 1.94 3hi1B1 GLN 171 HG2 -0.03 -0.02 -0.01 -0.04 2.40 2.31 3hi1B1 GLN 171 HG3 -0.05 0.11 -0.01 -0.04 2.39 2.40 3hi1B1 GLN 171 HE21 -0.00 -0.07 -0.03 -0.04 6.97 6.82 3hi1B1 GLN 171 HE22 -0.06 0.08 -0.06 -0.04 7.69 7.61 3hi1B1 SER 172 H -0.05 0.18 0.17 -0.55 8.46 8.21 3hi1B1 SER 172 HA -0.06 0.11 0.30 -0.75 4.49 4.09 3hi1B1 SER 172 HB2 -0.04 0.04 0.10 -0.04 3.95 4.01 3hi1B1 SER 172 HB3 -0.04 0.03 0.14 -0.04 3.93 4.02 3hi1B1 SER 173 H -0.07 -0.04 -0.69 -0.55 8.46 7.11 3hi1B1 SER 173 HA -0.06 0.11 0.47 -0.75 4.49 4.25 3hi1B1 SER 173 HB2 -0.05 0.06 0.06 -0.04 3.95 3.98 3hi1B1 SER 173 HB3 -0.04 -0.03 0.03 -0.04 3.93 3.85 3hi1B1 GLY 174 H -0.13 0.84 -0.23 -0.55 8.43 8.36 3hi1B1 GLY 174 HA2 -0.19 -0.01 0.22 -0.51 4.01 3.51 3hi1B1 GLY 174 HA3 -0.20 0.09 0.54 -0.51 4.01 3.93 3hi1B1 LEU 175 H -0.16 -0.00 -0.16 -0.55 8.37 7.51 3hi1B1 LEU 175 HA -0.08 0.27 0.86 -0.75 4.35 4.65 3hi1B1 LEU 175 HB2 -0.07 -0.12 -0.04 -0.04 1.64 1.37 3hi1B1 LEU 175 HB3 -0.04 0.02 -0.11 -0.04 1.64 1.47 3hi1B1 LEU 175 HG -0.09 0.02 -0.40 -0.04 1.64 1.14 3hi1B1 LEU 175 HD13 -0.00 0.02 -0.17 -0.04 0.93 0.73 3hi1B1 LEU 175 HD23 -0.06 0.06 -0.34 -0.04 0.89 0.51 3hi1B1 TYR 176 H -0.12 0.79 0.32 -0.55 8.29 8.72 3hi1B1 TYR 176 HA -0.16 0.26 0.77 -0.75 4.56 4.67 3hi1B1 TYR 176 HB2 -1.21 0.12 -0.00 -0.04 3.06 1.93 3hi1B1 TYR 176 HB3 -0.45 -0.09 -0.01 -0.04 2.98 2.40 3hi1B1 TYR 176 HD2 -0.01 0.05 -0.19 -0.04 7.15 6.96 3hi1B1 TYR 176 HE2 0.12 0.01 -0.10 -0.04 6.85 6.83 3hi1B1 SER 177 H 0.08 0.31 0.31 -0.55 8.46 8.62 3hi1B1 SER 177 HA 0.20 0.19 0.61 -0.75 4.49 4.73 3hi1B1 SER 177 HB2 0.05 -0.14 0.16 -0.04 3.95 3.98 3hi1B1 SER 177 HB3 0.04 -0.02 0.07 -0.04 3.93 3.97 3hi1B1 LEU 178 H 0.26 0.57 0.34 -0.55 8.37 8.99 3hi1B1 LEU 178 HA 0.15 0.19 0.81 -0.75 4.35 4.75 3hi1B1 LEU 178 HB2 0.21 0.19 0.03 -0.04 1.64 2.03 3hi1B1 LEU 178 HB3 0.21 -0.11 -0.17 -0.04 1.64 1.53 3hi1B1 LEU 178 HG 0.23 -0.08 -0.07 -0.04 1.64 1.68 3hi1B1 LEU 178 HD13 0.12 -0.02 -0.49 -0.04 0.93 0.50 3hi1B1 LEU 178 HD23 0.12 0.04 -0.09 -0.04 0.89 0.93 3hi1B1 SER 179 H 0.22 0.27 0.23 -0.55 8.46 8.64 3hi1B1 SER 179 HA 0.17 0.22 1.04 -0.75 4.49 5.17 3hi1B1 SER 179 HB2 0.17 0.05 0.01 -0.04 3.95 4.14 3hi1B1 SER 179 HB3 0.11 -0.01 -0.01 -0.04 3.93 3.97 3hi1B1 SER 180 H 0.24 0.51 0.38 -0.55 8.46 9.04 3hi1B1 SER 180 HA 0.30 0.26 1.18 -0.75 4.49 5.47 3hi1B1 SER 180 HB2 0.18 -0.02 0.05 -0.04 3.95 4.12 3hi1B1 SER 180 HB3 0.23 -0.08 0.11 -0.04 3.93 4.15 3hi1B1 VAL 181 H 0.24 0.93 0.44 -0.55 8.24 9.30 3hi1B1 VAL 181 HA 0.13 0.18 1.23 -0.75 4.13 4.91 3hi1B1 VAL 181 HB 0.07 0.06 0.06 -0.04 2.12 2.27 3hi1B1 VAL 181 HG13 0.19 -0.03 -0.31 -0.04 0.97 0.78 3hi1B1 VAL 181 HG23 0.32 -0.01 -0.02 -0.04 0.95 1.20 3hi1B1 VAL 182 H -0.28 0.68 0.42 -0.55 8.24 8.51 3hi1B1 VAL 182 HA -0.23 0.38 0.71 -0.75 4.13 4.24 3hi1B1 VAL 182 HB -0.87 -0.02 -0.28 -0.04 2.12 0.90 3hi1B1 VAL 182 HG13 -1.03 -0.02 -0.24 -0.04 0.97 -0.36 3hi1B1 VAL 182 HG23 -0.33 0.01 -0.34 -0.04 0.95 0.25 3hi1B1 THR 183 H -0.17 0.34 0.19 -0.55 8.28 8.09 3hi1B1 THR 183 HA -0.15 0.25 1.15 -0.75 4.39 4.89 3hi1B1 THR 183 HB -0.06 -0.00 -0.05 -0.04 4.32 4.16 3hi1B1 THR 183 HG23 -0.02 -0.01 -0.15 -0.04 1.22 0.99 3hi1B1 VAL 184 H -0.13 0.74 0.31 -0.55 8.24 8.61 3hi1B1 VAL 184 HA -0.07 0.17 0.81 -0.75 4.13 4.29 3hi1B1 VAL 184 HB -0.01 0.03 -0.06 -0.04 2.12 2.04 3hi1B1 VAL 184 HG13 -0.21 -0.01 -0.33 -0.04 0.97 0.38 3hi1B1 VAL 184 HG23 -0.32 -0.01 -0.20 -0.04 0.95 0.38 3hi1B1 PRO 185 HA -0.01 0.16 0.69 -0.51 4.44 4.76 3hi1B1 PRO 185 HB2 0.01 -0.10 0.06 -0.04 2.28 2.21 3hi1B1 PRO 185 HB3 -0.00 0.08 0.14 -0.04 2.02 2.20 3hi1B1 PRO 185 HG2 0.03 -0.01 0.12 -0.04 2.03 2.12 3hi1B1 PRO 185 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 3hi1B1 PRO 185 HD2 0.00 0.14 0.24 -0.04 3.68 4.03 3hi1B1 PRO 185 HD3 -0.01 0.16 0.15 -0.04 3.65 3.90 3hi1B1 SER 186 H -0.01 0.59 0.37 -0.55 8.46 8.86 3hi1B1 SER 186 HA -0.00 0.07 0.30 -0.75 4.49 4.10 3hi1B1 SER 186 HB2 0.00 0.01 0.03 -0.04 3.95 3.94 3hi1B1 SER 186 HB3 0.00 0.03 -0.00 -0.04 3.93 3.92 3hi1B1 SER 187 H 0.01 0.12 -0.12 -0.55 8.46 7.92 3hi1B1 SER 187 HA 0.01 0.07 0.38 -0.75 4.49 4.21 3hi1B1 SER 187 HB2 0.01 0.03 0.01 -0.04 3.95 3.95 3hi1B1 SER 187 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 3hi1B1 SER 188 H 0.03 0.39 -0.46 -0.55 8.46 7.89 3hi1B1 SER 188 HA 0.04 0.00 0.38 -0.75 4.49 4.15 3hi1B1 SER 188 HB2 0.09 -0.06 0.04 -0.04 3.95 3.98 3hi1B1 SER 188 HB3 0.05 -0.06 0.06 -0.04 3.93 3.94 3hi1B1 LEU 189 H 0.06 0.46 -0.23 -0.55 8.37 8.11 3hi1B1 LEU 189 HA 0.16 0.04 0.27 -0.75 4.35 4.06 3hi1B1 LEU 189 HB2 0.04 0.11 0.09 -0.04 1.64 1.83 3hi1B1 LEU 189 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.59 3hi1B1 LEU 189 HG 0.02 0.00 0.03 -0.04 1.64 1.65 3hi1B1 LEU 189 HD13 0.00 -0.02 -0.05 -0.04 0.93 0.83 3hi1B1 LEU 189 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 3hi1B1 GLY 190 H 0.04 0.19 -0.35 -0.55 8.43 7.75 3hi1B1 GLY 190 HA2 0.03 0.05 0.35 -0.51 4.01 3.94 3hi1B1 GLY 190 HA3 0.02 -0.03 0.26 -0.51 4.01 3.75 3hi1B1 THR 191 H 0.02 0.13 -0.08 -0.55 8.28 7.80 3hi1B1 THR 191 HA -0.00 0.15 0.77 -0.75 4.39 4.55 3hi1B1 THR 191 HB -0.01 -0.03 -0.03 -0.04 4.32 4.21 3hi1B1 THR 191 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.13 3hi1B1 GLN 192 H -0.01 0.30 0.16 -0.55 8.47 8.38 3hi1B1 GLN 192 HA -0.12 -0.02 0.45 -0.75 4.36 3.91 3hi1B1 GLN 192 HB2 -0.07 -0.09 0.09 -0.04 2.15 2.04 3hi1B1 GLN 192 HB3 -0.05 0.08 0.00 -0.04 2.02 2.01 3hi1B1 GLN 192 HG2 -0.25 -0.07 -0.08 -0.04 2.40 1.96 3hi1B1 GLN 192 HG3 -1.12 0.06 -0.33 -0.04 2.39 0.95 3hi1B1 GLN 192 HE21 -0.08 -0.01 0.01 -0.04 6.97 6.85 3hi1B1 GLN 192 HE22 -0.08 -0.03 -0.01 -0.04 7.69 7.52 3hi1B1 THR 193 H -0.22 0.08 0.19 -0.55 8.28 7.78 3hi1B1 THR 193 HA -0.08 0.27 0.89 -0.75 4.39 4.71 3hi1B1 THR 193 HB -0.04 0.11 -0.00 -0.04 4.32 4.34 3hi1B1 THR 193 HG23 -0.07 -0.02 0.04 -0.04 1.22 1.13 3hi1B1 TYR 194 H 0.14 0.32 0.16 -0.55 8.29 8.35 3hi1B1 TYR 194 HA 0.15 0.12 1.04 -0.75 4.56 5.12 3hi1B1 TYR 194 HB2 0.12 0.18 0.11 -0.04 3.06 3.43 3hi1B1 TYR 194 HB3 0.24 -0.07 -0.11 -0.04 2.98 2.99 3hi1B1 TYR 194 HD2 0.04 0.03 -0.14 -0.04 7.15 7.04 3hi1B1 TYR 194 HE2 -0.03 0.02 -0.23 -0.04 6.85 6.58 3hi1B1 ILE 195 H 0.30 0.17 0.20 -0.55 8.25 8.36 3hi1B1 ILE 195 HA 0.14 0.36 1.09 -0.75 4.18 5.01 3hi1B1 ILE 195 HB 0.05 -0.15 0.06 -0.04 1.89 1.82 3hi1B1 ILE 195 HG12 0.03 0.04 -0.17 -0.04 1.49 1.35 3hi1B1 ILE 195 HG13 0.08 0.08 -0.41 -0.04 1.21 0.92 3hi1B1 ILE 195 HG23 -0.02 0.05 -0.34 -0.04 0.93 0.57 3hi1B1 ILE 195 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.68 3hi1B1 CYS 196 H -0.19 0.42 0.24 -0.55 8.50 8.42 3hi1B1 CYS 196 HA -0.92 0.23 1.15 -0.75 4.58 4.28 3hi1B1 CYS 196 HB2 -1.60 0.04 0.05 -0.04 2.97 1.42 3hi1B1 CYS 196 HB3 -2.51 -0.02 -0.01 -0.04 2.97 0.40 3hi1B1 ASN 197 H -0.45 0.74 0.37 -0.55 8.53 8.64 3hi1B1 ASN 197 HA -0.16 0.28 1.03 -0.75 4.76 5.16 3hi1B1 ASN 197 HB2 -0.13 -0.05 0.12 -0.04 2.88 2.79 3hi1B1 ASN 197 HB3 -0.10 0.08 -0.02 -0.04 2.79 2.71 3hi1B1 ASN 197 HD21 -0.04 -0.06 -0.21 -0.04 7.03 6.68 3hi1B1 ASN 197 HD22 -0.08 0.13 -0.21 -0.04 7.74 7.55 3hi1B1 VAL 198 H -0.15 0.86 0.33 -0.55 8.24 8.73 3hi1B1 VAL 198 HA -0.15 0.20 0.84 -0.75 4.13 4.25 3hi1B1 VAL 198 HB -0.14 -0.01 0.07 -0.04 2.12 2.01 3hi1B1 VAL 198 HG13 -0.15 -0.01 -0.32 -0.04 0.97 0.45 3hi1B1 VAL 198 HG23 -0.19 -0.02 -0.21 -0.04 0.95 0.49 3hi1B1 ASN 199 H -0.10 0.50 0.31 -0.55 8.53 8.70 3hi1B1 ASN 199 HA -0.05 0.30 1.13 -0.75 4.76 5.38 3hi1B1 ASN 199 HB2 -0.06 0.08 0.18 -0.04 2.88 3.04 3hi1B1 ASN 199 HB3 -0.05 -0.04 0.00 -0.04 2.79 2.65 3hi1B1 ASN 199 HD21 -0.06 -0.03 -0.21 -0.04 7.03 6.69 3hi1B1 ASN 199 HD22 -0.08 -0.01 -0.52 -0.04 7.74 7.09 3hi1B1 HIS 200 H 0.00 0.77 0.15 -0.55 8.41 8.79 3hi1B1 HIS 200 HA -0.13 0.28 0.91 -0.75 4.63 4.93 3hi1B1 HIS 200 HB2 -0.20 -0.03 -0.08 -0.04 3.26 2.92 3hi1B1 HIS 200 HB3 -0.09 -0.06 0.17 -0.04 3.20 3.18 3hi1B1 HIS 200 HD2 -0.18 0.21 -0.09 -0.04 6.97 6.86 3hi1B1 HIS 200 HE1 0.09 0.13 -0.24 -0.04 7.75 7.69 3hi1B1 LYS 201 H -0.14 0.23 -0.02 -0.55 8.42 7.94 3hi1B1 LYS 201 HA -0.11 0.01 0.30 -0.75 4.32 3.77 3hi1B1 LYS 201 HB2 -0.14 0.10 0.13 -0.04 1.87 1.92 3hi1B1 LYS 201 HB3 -0.10 0.01 0.03 -0.04 1.79 1.69 3hi1B1 LYS 201 HG2 -0.08 -0.06 0.01 -0.04 1.46 1.29 3hi1B1 LYS 201 HG3 -0.07 0.05 0.02 -0.04 1.46 1.43 3hi1B1 LYS 201 HD2 -0.05 0.02 0.01 -0.04 1.69 1.62 3hi1B1 LYS 201 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.53 3hi1B1 LYS 201 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.86 3hi1B1 LYS 201 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.93 3hi1B1 PRO 202 HA -0.16 -0.02 0.42 -0.51 4.44 4.17 3hi1B1 PRO 202 HB2 -0.52 0.08 -0.10 -0.04 2.28 1.69 3hi1B1 PRO 202 HB3 -0.18 -0.02 0.07 -0.04 2.02 1.86 3hi1B1 PRO 202 HG2 -0.31 0.22 -0.22 -0.04 2.03 1.67 3hi1B1 PRO 202 HG3 -0.20 0.01 0.05 -0.04 2.03 1.85 3hi1B1 PRO 202 HD2 -0.69 0.04 -0.23 -0.04 3.68 2.76 3hi1B1 PRO 202 HD3 -0.24 0.07 0.12 -0.04 3.65 3.56 3hi1B1 SER 203 H -0.36 0.34 -0.42 -0.55 8.46 7.48 3hi1B1 SER 203 HA 0.00 0.19 0.85 -0.75 4.49 4.79 3hi1B1 SER 203 HB2 0.12 -0.04 0.05 -0.04 3.95 4.04 3hi1B1 SER 203 HB3 0.22 0.01 -0.24 -0.04 3.93 3.88 3hi1B1 ASN 204 H -0.09 0.59 -0.07 -0.55 8.53 8.41 3hi1B1 ASN 204 HA -0.04 0.00 0.30 -0.75 4.76 4.26 3hi1B1 ASN 204 HB2 -0.01 0.19 -0.03 -0.04 2.88 3.00 3hi1B1 ASN 204 HB3 -0.02 -0.08 0.20 -0.04 2.79 2.85 3hi1B1 ASN 204 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.88 3hi1B1 ASN 204 HD22 -0.01 0.01 -0.12 -0.04 7.74 7.58 3hi1B1 THR 205 H -0.00 0.33 -0.19 -0.55 8.28 7.87 3hi1B1 THR 205 HA -0.01 0.19 0.78 -0.75 4.39 4.60 3hi1B1 THR 205 HB 0.06 -0.11 0.05 -0.04 4.32 4.27 3hi1B1 THR 205 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.03 3hi1B1 LYS 206 H -0.03 0.30 0.15 -0.55 8.42 8.29 3hi1B1 LYS 206 HA -0.05 0.29 0.81 -0.75 4.32 4.62 3hi1B1 LYS 206 HB2 -0.04 0.01 -0.06 -0.04 1.87 1.75 3hi1B1 LYS 206 HB3 -0.03 -0.01 0.10 -0.04 1.79 1.81 3hi1B1 LYS 206 HG2 -0.05 -0.05 -0.28 -0.04 1.46 1.05 3hi1B1 LYS 206 HG3 -0.05 0.05 -0.08 -0.04 1.46 1.34 3hi1B1 LYS 206 HD2 -0.04 0.00 -0.08 -0.04 1.69 1.54 3hi1B1 LYS 206 HD3 -0.03 -0.00 -0.06 -0.04 1.68 1.54 3hi1B1 LYS 206 HE2 -0.03 0.00 -0.08 -0.04 2.99 2.84 3hi1B1 LYS 206 HE3 -0.03 -0.02 -0.10 -0.04 2.99 2.79 3hi1B1 VAL 207 H -0.08 0.72 0.27 -0.55 8.24 8.60 3hi1B1 VAL 207 HA -0.06 0.20 1.02 -0.75 4.13 4.54 3hi1B1 VAL 207 HB -0.10 -0.03 0.02 -0.04 2.12 1.97 3hi1B1 VAL 207 HG13 -0.10 -0.02 -0.22 -0.04 0.97 0.58 3hi1B1 VAL 207 HG23 -0.06 0.01 -0.16 -0.04 0.95 0.69 3hi1B1 ASP 208 H -0.06 0.25 0.11 -0.55 8.40 8.16 3hi1B1 ASP 208 HA -0.10 0.36 1.04 -0.75 4.63 5.17 3hi1B1 ASP 208 HB2 -0.04 -0.00 0.14 -0.04 2.71 2.77 3hi1B1 ASP 208 HB3 -0.04 -0.01 -0.04 -0.04 2.70 2.57 3hi1B1 LYS 209 H -0.11 0.39 0.15 -0.55 8.42 8.30 3hi1B1 LYS 209 HA -0.02 0.15 0.83 -0.75 4.32 4.53 3hi1B1 LYS 209 HB2 -0.07 -0.01 -0.10 -0.04 1.87 1.65 3hi1B1 LYS 209 HB3 -0.07 -0.07 0.00 -0.04 1.79 1.62 3hi1B1 LYS 209 HG2 0.02 -0.08 -0.30 -0.04 1.46 1.06 3hi1B1 LYS 209 HG3 0.03 0.15 -0.21 -0.04 1.46 1.39 3hi1B1 LYS 209 HD2 -0.07 0.01 -0.10 -0.04 1.69 1.50 3hi1B1 LYS 209 HD3 0.02 0.03 -0.04 -0.04 1.68 1.65 3hi1B1 LYS 209 HE2 0.03 0.03 0.08 -0.04 2.99 3.09 3hi1B1 LYS 209 HE3 -0.01 -0.01 0.10 -0.04 2.99 3.03 3hi1B1 LYS 210 H 0.03 0.17 0.17 -0.55 8.42 8.23 3hi1B1 LYS 210 HA 0.09 0.17 0.86 -0.75 4.32 4.69 3hi1B1 LYS 210 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 3hi1B1 LYS 210 HB3 0.05 -0.02 0.14 -0.04 1.79 1.92 3hi1B1 LYS 210 HG2 0.08 0.06 -0.25 -0.04 1.46 1.31 3hi1B1 LYS 210 HG3 0.07 -0.00 -0.04 -0.04 1.46 1.45 3hi1B1 LYS 210 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.63 3hi1B1 LYS 210 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.62 3hi1B1 LYS 210 HE2 0.05 0.05 -0.06 -0.04 2.99 2.98 3hi1B1 LYS 210 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.90 3hi1B1 VAL 211 H 0.21 0.67 0.37 -0.55 8.24 8.95 3hi1B1 VAL 211 HA 0.13 0.10 0.91 -0.75 4.13 4.52 3hi1B1 VAL 211 HB 0.31 -0.02 0.05 -0.04 2.12 2.43 3hi1B1 VAL 211 HG13 0.14 -0.03 -0.13 -0.04 0.97 0.91 3hi1B1 VAL 211 HG23 0.30 -0.00 -0.12 -0.04 0.95 1.09 3hi1B1 GLU 212 H 0.09 0.24 0.18 -0.55 8.60 8.57 3hi1B1 GLU 212 HA 0.11 0.15 0.61 -0.75 4.29 4.40 3hi1B1 GLU 212 HB2 0.07 0.09 0.09 -0.04 2.09 2.30 3hi1B1 GLU 212 HB3 0.09 0.05 -0.21 -0.04 1.99 1.88 3hi1B1 GLU 212 HG2 0.07 -0.07 -0.13 -0.04 2.34 2.17 3hi1B1 GLU 212 HG3 0.05 0.07 -0.26 -0.04 2.34 2.16 3hi1B1 PRO 213 HA 0.03 0.06 0.45 -0.51 4.44 4.48 3hi1B1 PRO 213 HB2 0.03 -0.02 -0.06 -0.04 2.28 2.19 3hi1B1 PRO 213 HB3 0.03 0.05 -0.01 -0.04 2.02 2.05 3hi1B1 PRO 213 HG2 0.04 0.07 0.00 -0.04 2.03 2.11 3hi1B1 PRO 213 HG3 0.04 0.02 0.02 -0.04 2.03 2.07 3hi1B1 PRO 213 HD2 0.06 0.12 0.17 -0.04 3.68 3.99 3hi1B1 PRO 213 HD3 0.08 0.17 0.23 -0.04 3.65 4.09 3hi1B1 LYS 214 H 0.03 0.15 0.18 -0.55 8.42 8.23 3hi1B1 LYS 214 HA 0.03 0.09 0.76 -0.75 4.32 4.45 3hi1B1 LYS 214 HB2 0.02 -0.01 0.04 -0.04 1.87 1.88 3hi1B1 LYS 214 HB3 0.03 0.05 0.11 -0.04 1.79 1.94 3hi1B1 LYS 214 HG2 0.02 -0.00 0.18 -0.04 1.46 1.62 3hi1B1 LYS 214 HG3 0.02 -0.01 0.09 -0.04 1.46 1.51 3hi1B1 LYS 214 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 3hi1B1 LYS 214 HD3 0.02 -0.00 0.02 -0.04 1.68 1.68 3hi1B1 LYS 214 HE2 0.03 0.02 0.05 -0.04 2.99 3.05 3hi1B1 LYS 214 HE3 0.03 -0.00 0.08 -0.04 2.99 3.06 3hi1B1 SER 215 H 0.02 0.15 0.05 -0.55 8.46 8.14 3hi1B1 SER 215 HA 0.01 0.17 0.53 -0.75 4.49 4.45 3hi1B1 SER 215 HB2 0.01 -0.01 0.02 -0.04 3.95 3.94 3hi1B1 SER 215 HB3 0.02 0.06 -0.25 -0.04 3.93 3.71