============================================================================= 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. TYR 27 0.840 127.764 127.222 -30.573 -99.200 -91.000 PHE 29 1.000 133.457 129.249 -31.192 -99.200 -91.000 TRP 33 1.040 144.107 129.767 -25.873 -99.200 -91.000 TRP6 33 1.020 146.430 129.297 -25.830 -99.200 -91.000 HIS 35 0.900 143.315 129.346 -19.264 -99.200 -91.000 TRP 36 1.040 143.783 121.507 -17.057 -99.200 -91.000 TRP6 36 1.020 142.513 119.694 -16.227 -99.200 -91.000 HIS 43 0.900 145.564 127.643 1.494 -99.200 -91.000 TRP 47 1.040 146.344 129.742 -15.258 -99.200 -91.000 TRP6 47 1.020 148.425 129.830 -16.383 -99.200 -91.000 TYR 55 0.840 150.569 125.384 -33.178 -99.200 -91.000 TYR 60 0.840 152.841 123.114 -18.574 -99.200 -91.000 PHE 80 1.000 142.832 112.999 -22.006 -99.200 -91.000 TYR 94 0.840 144.899 119.391 -8.623 -99.200 -91.000 TYR 95 0.840 137.078 124.035 -9.015 -99.200 -91.000 TYR 104 0.840 135.042 136.233 -21.121 -99.200 -91.000 PHE 105 1.000 140.236 131.193 -16.400 -99.200 -91.000 TRP 108 1.040 135.361 128.717 -13.810 -99.200 -91.000 TRP6 108 1.020 137.433 128.700 -12.674 -99.200 -91.000 TYR 127 0.840 125.019 103.069 9.698 -99.200 -91.000 TYR 150 0.840 132.931 110.139 3.364 -99.200 -91.000 PHE 151 1.000 141.208 108.389 2.723 -99.200 -91.000 TRP 159 1.040 118.376 115.242 1.822 -99.200 -91.000 TRP6 159 1.020 117.916 113.462 3.312 -99.200 -91.000 HIS 169 0.900 120.626 123.331 7.242 -99.200 -91.000 PHE 171 1.000 125.028 119.712 9.999 -99.200 -91.000 TYR 180 0.840 137.897 112.518 4.994 -99.200 -91.000 TRP 193 1.040 108.934 111.055 6.913 -99.200 -91.000 TRP6 193 1.020 109.230 110.579 9.213 -99.200 -91.000 HIS 204 0.900 133.470 107.156 -1.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s5hB1 GLN 1 HA -0.00 -0.09 0.17 -0.75 4.36 3.69 1s5hB1 GLN 1 HB2 -0.02 0.02 -0.05 -0.04 2.15 2.06 1s5hB1 GLN 1 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.95 1s5hB1 GLN 1 HG2 -0.03 0.07 -0.24 -0.04 2.40 2.16 1s5hB1 GLN 1 HG3 -0.04 -0.01 -0.06 -0.04 2.39 2.24 1s5hB1 GLN 1 HE21 -0.07 -0.03 0.00 -0.04 6.97 6.83 1s5hB1 GLN 1 HE22 -0.07 -0.02 -0.05 -0.04 7.69 7.50 1s5hB1 VAL 2 H -0.00 0.06 0.03 -0.55 8.24 7.78 1s5hB1 VAL 2 HA 0.01 -0.02 0.35 -0.75 4.13 3.72 1s5hB1 VAL 2 HB -0.01 0.00 0.02 -0.04 2.12 2.09 1s5hB1 VAL 2 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 1s5hB1 VAL 2 HG23 0.00 0.00 0.06 -0.04 0.95 0.98 1s5hB1 GLN 3 H 0.01 0.07 0.19 -0.55 8.47 8.20 1s5hB1 GLN 3 HA -0.02 0.14 0.52 -0.75 4.36 4.24 1s5hB1 GLN 3 HB2 0.01 -0.08 0.05 -0.04 2.15 2.10 1s5hB1 GLN 3 HB3 -0.00 0.08 0.09 -0.04 2.02 2.15 1s5hB1 GLN 3 HG2 0.01 0.16 0.01 -0.04 2.40 2.54 1s5hB1 GLN 3 HG3 0.03 -0.03 0.11 -0.04 2.39 2.45 1s5hB1 GLN 3 HE21 0.08 -0.05 -0.00 -0.04 6.97 6.95 1s5hB1 GLN 3 HE22 0.05 0.05 0.01 -0.04 7.69 7.77 1s5hB1 LEU 4 H 0.00 0.10 -0.07 -0.55 8.37 7.85 1s5hB1 LEU 4 HA -0.05 0.35 0.85 -0.75 4.35 4.74 1s5hB1 LEU 4 HB2 -0.02 -0.01 -0.19 -0.04 1.64 1.38 1s5hB1 LEU 4 HB3 -0.08 -0.05 -0.22 -0.04 1.64 1.26 1s5hB1 LEU 4 HG -0.12 0.04 -0.26 -0.04 1.64 1.26 1s5hB1 LEU 4 HD13 -0.04 0.08 -0.43 -0.04 0.93 0.50 1s5hB1 LEU 4 HD23 -0.13 -0.02 -0.43 -0.04 0.89 0.27 1s5hB1 GLN 5 H -0.04 0.80 0.18 -0.55 8.47 8.86 1s5hB1 GLN 5 HA -0.01 0.09 1.00 -0.75 4.36 4.69 1s5hB1 GLN 6 H -0.00 0.17 0.20 -0.55 8.47 8.29 1s5hB1 GLN 6 HA 0.01 0.32 1.01 -0.75 4.36 4.95 1s5hB1 GLN 6 HB2 0.02 -0.12 -0.04 -0.04 2.15 1.97 1s5hB1 GLN 6 HB3 0.05 0.17 -0.01 -0.04 2.02 2.19 1s5hB1 GLN 6 HG2 -0.04 0.21 -0.02 -0.04 2.40 2.52 1s5hB1 GLN 6 HG3 -0.03 -0.14 -0.18 -0.04 2.39 1.99 1s5hB1 GLN 6 HE21 0.11 0.38 0.17 -0.04 6.97 7.59 1s5hB1 GLN 6 HE22 0.18 0.11 -0.01 -0.04 7.69 7.94 1s5hB1 PRO 7 HA -0.01 0.02 0.46 -0.51 4.44 4.40 1s5hB1 PRO 7 HB2 0.01 0.05 -0.00 -0.04 2.28 2.29 1s5hB1 PRO 7 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 1s5hB1 PRO 7 HG2 0.02 0.01 0.11 -0.04 2.03 2.14 1s5hB1 PRO 7 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1s5hB1 PRO 7 HD2 0.05 0.08 0.26 -0.04 3.68 4.03 1s5hB1 PRO 7 HD3 0.02 0.21 0.24 -0.04 3.65 4.08 1s5hB1 GLY 8 H -0.03 0.07 0.19 -0.55 8.43 8.11 1s5hB1 GLY 8 HA2 -0.03 0.23 0.47 -0.51 4.01 4.17 1s5hB1 GLY 8 HA3 -0.05 -0.04 0.37 -0.51 4.01 3.78 1s5hB1 ALA 9 H -0.05 0.13 -0.04 -0.55 8.40 7.91 1s5hB1 ALA 9 HA -0.03 0.24 0.69 -0.75 4.34 4.49 1s5hB1 ALA 9 HB3 -0.09 -0.01 -0.05 -0.04 1.41 1.22 1s5hB1 GLU 10 H -0.02 0.60 0.26 -0.55 8.60 8.89 1s5hB1 GLU 10 HA -0.02 0.10 0.65 -0.75 4.29 4.26 1s5hB1 GLU 10 HB2 -0.00 -0.04 -0.06 -0.04 2.09 1.95 1s5hB1 GLU 10 HB3 -0.01 0.02 -0.12 -0.04 1.99 1.84 1s5hB1 GLU 10 HG2 -0.00 0.03 -0.47 -0.04 2.34 1.85 1s5hB1 GLU 10 HG3 -0.01 -0.08 -0.17 -0.04 2.34 2.04 1s5hB1 LEU 11 H 0.00 0.20 0.17 -0.55 8.37 8.19 1s5hB1 LEU 11 HA 0.02 0.18 0.92 -0.75 4.35 4.73 1s5hB1 LEU 11 HB2 0.04 -0.01 0.05 -0.04 1.64 1.68 1s5hB1 LEU 11 HB3 0.05 -0.01 0.13 -0.04 1.64 1.77 1s5hB1 LEU 11 HG 0.11 0.03 -0.24 -0.04 1.64 1.49 1s5hB1 LEU 11 HD13 0.17 0.03 -0.05 -0.04 0.93 1.03 1s5hB1 LEU 11 HD23 0.21 0.06 -0.18 -0.04 0.89 0.93 1s5hB1 VAL 12 H 0.05 0.71 0.37 -0.55 8.24 8.82 1s5hB1 VAL 12 HA 0.02 0.14 0.84 -0.75 4.13 4.38 1s5hB1 VAL 12 HB 0.02 -0.05 -0.17 -0.04 2.12 1.87 1s5hB1 VAL 12 HG13 -0.00 0.05 -0.34 -0.04 0.97 0.64 1s5hB1 VAL 12 HG23 -0.01 0.01 -0.46 -0.04 0.95 0.46 1s5hB1 LYS 13 H 0.02 0.10 0.10 -0.55 8.42 8.09 1s5hB1 LYS 13 HA 0.04 0.33 0.54 -0.75 4.32 4.48 1s5hB1 LYS 13 HB2 0.01 -0.10 0.07 -0.04 1.87 1.82 1s5hB1 LYS 13 HB3 0.02 0.06 0.03 -0.04 1.79 1.85 1s5hB1 LYS 13 HG2 0.03 0.17 0.05 -0.04 1.46 1.68 1s5hB1 LYS 13 HG3 0.03 -0.05 0.04 -0.04 1.46 1.43 1s5hB1 LYS 13 HD2 0.01 -0.05 0.03 -0.04 1.69 1.63 1s5hB1 LYS 13 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 1s5hB1 LYS 13 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1s5hB1 LYS 13 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 1s5hB1 PRO 14 HA 0.02 0.15 0.31 -0.51 4.44 4.41 1s5hB1 PRO 14 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1s5hB1 PRO 14 HB3 0.02 -0.06 0.04 -0.04 2.02 1.98 1s5hB1 PRO 14 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 1s5hB1 PRO 14 HG3 0.02 -0.01 0.02 -0.04 2.03 2.01 1s5hB1 PRO 14 HD2 0.03 0.12 0.01 -0.04 3.68 3.80 1s5hB1 PRO 14 HD3 0.04 0.04 -0.13 -0.04 3.65 3.55 1s5hB1 GLY 15 H 0.00 0.65 0.19 -0.55 8.43 8.73 1s5hB1 GLY 15 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.83 1s5hB1 GLY 15 HA3 -0.00 0.12 0.68 -0.51 4.01 4.29 1s5hB1 ALA 16 H 0.00 0.57 -0.42 -0.55 8.40 8.00 1s5hB1 ALA 16 HA -0.01 0.07 0.54 -0.75 4.34 4.19 1s5hB1 ALA 16 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 1s5hB1 SER 17 H -0.02 0.19 0.24 -0.55 8.46 8.32 1s5hB1 SER 17 HA -0.04 0.21 0.97 -0.75 4.49 4.87 1s5hB1 SER 17 HB2 -0.04 -0.05 0.06 -0.04 3.95 3.88 1s5hB1 SER 17 HB3 -0.06 0.18 0.13 -0.04 3.93 4.14 1s5hB1 VAL 18 H -0.08 0.69 0.37 -0.55 8.24 8.67 1s5hB1 VAL 18 HA -0.04 0.14 0.79 -0.75 4.13 4.27 1s5hB1 VAL 18 HB -0.04 0.06 -0.21 -0.04 2.12 1.88 1s5hB1 VAL 18 HG13 -0.11 -0.01 -0.11 -0.04 0.97 0.71 1s5hB1 VAL 18 HG23 -0.04 0.00 -0.14 -0.04 0.95 0.73 1s5hB1 LYS 19 H -0.03 0.21 0.09 -0.55 8.42 8.14 1s5hB1 LYS 19 HA -0.08 0.25 1.01 -0.75 4.32 4.75 1s5hB1 LYS 19 HB2 -0.04 -0.03 -0.08 -0.04 1.87 1.69 1s5hB1 LYS 19 HB3 0.02 -0.00 0.13 -0.04 1.79 1.90 1s5hB1 LYS 19 HG2 0.17 0.05 -0.23 -0.04 1.46 1.40 1s5hB1 LYS 19 HG3 -0.02 -0.01 -0.19 -0.04 1.46 1.21 1s5hB1 LYS 19 HD2 -0.08 -0.01 -0.09 -0.04 1.69 1.47 1s5hB1 LYS 19 HD3 -0.09 -0.01 -0.09 -0.04 1.68 1.46 1s5hB1 LYS 19 HE2 -0.36 -0.02 -0.15 -0.04 2.99 2.43 1s5hB1 LYS 19 HE3 -0.13 0.01 -0.14 -0.04 2.99 2.69 1s5hB1 LEU 20 H -0.16 0.53 0.22 -0.55 8.37 8.42 1s5hB1 LEU 20 HA 0.02 0.09 0.60 -0.75 4.35 4.30 1s5hB1 LEU 20 HB2 -0.23 -0.05 0.05 -0.04 1.64 1.37 1s5hB1 LEU 20 HB3 0.12 0.06 0.05 -0.04 1.64 1.83 1s5hB1 LEU 20 HG -0.24 0.05 -0.00 -0.04 1.64 1.41 1s5hB1 LEU 20 HD13 -0.13 0.01 -0.06 -0.04 0.93 0.71 1s5hB1 LEU 20 HD23 -0.05 -0.01 -0.22 -0.04 0.89 0.57 1s5hB1 SER 21 H 0.08 0.17 0.24 -0.55 8.46 8.41 1s5hB1 SER 21 HA -0.14 0.29 1.06 -0.75 4.49 4.94 1s5hB1 SER 21 HB2 -0.25 -0.04 0.02 -0.04 3.95 3.64 1s5hB1 SER 21 HB3 0.02 0.03 -0.07 -0.04 3.93 3.86 1s5hB1 CYS 22 H -0.23 0.28 0.13 -0.55 8.50 8.14 1s5hB1 CYS 22 HA -0.05 0.25 0.74 -0.75 4.58 4.76 1s5hB1 CYS 22 HB2 -0.19 0.03 -0.19 -0.04 2.97 2.58 1s5hB1 CYS 22 HB3 0.04 0.03 0.09 -0.04 2.97 3.08 1s5hB1 LYS 23 H -0.07 0.53 0.23 -0.55 8.42 8.55 1s5hB1 LYS 23 HA -0.09 0.17 0.85 -0.75 4.32 4.49 1s5hB1 ALA 24 H -0.06 0.64 0.45 -0.55 8.40 8.89 1s5hB1 ALA 24 HA -0.05 0.34 1.06 -0.75 4.34 4.94 1s5hB1 ALA 24 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.36 1s5hB1 SER 25 H -0.04 0.63 0.40 -0.55 8.46 8.91 1s5hB1 SER 25 HA -0.06 0.13 0.74 -0.75 4.49 4.54 1s5hB1 SER 25 HB2 -0.05 -0.13 0.11 -0.04 3.95 3.83 1s5hB1 SER 25 HB3 -0.04 0.00 -0.14 -0.04 3.93 3.71 1s5hB1 GLY 26 H -0.10 0.06 0.11 -0.55 8.43 7.96 1s5hB1 GLY 26 HA2 -0.19 -0.01 0.32 -0.51 4.01 3.62 1s5hB1 GLY 26 HA3 -0.09 0.14 0.62 -0.51 4.01 4.17 1s5hB1 TYR 27 H -0.10 0.07 0.13 -0.55 8.29 7.85 1s5hB1 TYR 27 HA -0.23 0.03 0.42 -0.75 4.56 4.03 1s5hB1 TYR 27 HB2 -0.13 -0.01 0.11 -0.04 3.06 2.99 1s5hB1 TYR 27 HB3 -0.69 -0.01 -0.08 -0.04 2.98 2.16 1s5hB1 TYR 27 HD2 -0.04 0.01 0.04 -0.04 7.15 7.12 1s5hB1 TYR 27 HE2 0.04 0.01 0.00 -0.04 6.85 6.86 1s5hB1 THR 28 H -0.27 0.19 0.16 -0.55 8.28 7.81 1s5hB1 THR 28 HA -0.24 0.15 0.86 -0.75 4.39 4.41 1s5hB1 THR 28 HB -0.08 -0.03 -0.07 -0.04 4.32 4.10 1s5hB1 THR 28 HG23 -0.08 0.06 -0.25 -0.04 1.22 0.90 1s5hB1 PHE 29 H -0.06 0.21 0.12 -0.55 8.34 8.05 1s5hB1 PHE 29 HA 0.02 0.24 0.95 -0.75 4.62 5.08 1s5hB1 PHE 29 HB2 0.02 -0.00 -0.02 -0.04 3.15 3.11 1s5hB1 PHE 29 HB3 0.01 -0.04 0.08 -0.04 3.06 3.07 1s5hB1 PHE 29 HD2 0.01 0.02 -0.05 -0.04 7.28 7.21 1s5hB1 PHE 29 HE2 -0.06 0.02 -0.07 -0.04 7.38 7.24 1s5hB1 PHE 29 HZ -0.36 0.02 -0.06 -0.04 7.32 6.88 1s5hB1 THR 30 H 0.16 0.22 0.16 -0.55 8.28 8.27 1s5hB1 THR 30 HA 0.02 0.08 0.42 -0.75 4.39 4.16 1s5hB1 THR 30 HB 0.05 0.04 0.14 -0.04 4.32 4.50 1s5hB1 THR 30 HG23 0.05 0.01 -0.04 -0.04 1.22 1.19 1s5hB1 SER 31 H 0.14 -0.03 -0.50 -0.55 8.46 7.53 1s5hB1 SER 31 HA 0.07 0.18 0.61 -0.75 4.49 4.60 1s5hB1 SER 31 HB2 0.13 0.08 0.08 -0.04 3.95 4.19 1s5hB1 SER 31 HB3 0.07 -0.01 0.00 -0.04 3.93 3.95 1s5hB1 ASP 32 H 0.05 0.43 -0.37 -0.55 8.40 7.97 1s5hB1 ASP 32 HA 0.20 0.13 0.69 -0.75 4.63 4.90 1s5hB1 ASP 32 HB2 0.01 0.06 0.13 -0.04 2.71 2.86 1s5hB1 ASP 32 HB3 0.05 0.03 -0.05 -0.04 2.70 2.70 1s5hB1 TRP 33 H 0.36 0.64 0.45 -0.55 7.97 8.88 1s5hB1 TRP 33 HA 0.03 0.31 1.12 -0.75 4.62 5.33 1s5hB1 TRP 33 HB2 0.18 -0.12 0.12 -0.04 3.23 3.36 1s5hB1 TRP 33 HB3 -0.05 -0.02 -0.05 -0.04 3.23 3.07 1s5hB1 TRP 33 HD1 0.03 0.14 -0.15 -0.04 7.22 7.20 1s5hB1 TRP 33 HE1 0.00 0.03 -0.09 -0.04 10.20 10.10 1s5hB1 TRP 33 HE3 -0.04 -0.05 -0.31 -0.04 7.59 7.15 1s5hB1 TRP 33 HZ2 -0.02 0.01 -0.06 -0.04 7.44 7.33 1s5hB1 TRP 33 HZ3 0.01 0.01 -0.23 -0.04 7.13 6.88 1s5hB1 TRP 33 HH2 -0.00 -0.00 -0.10 -0.04 7.19 7.04 1s5hB1 ILE 34 H 0.12 0.63 0.37 -0.55 8.25 8.82 1s5hB1 ILE 34 HA 0.06 0.25 1.11 -0.75 4.18 4.86 1s5hB1 ILE 34 HB 0.08 -0.03 0.16 -0.04 1.89 2.06 1s5hB1 ILE 34 HG12 0.01 -0.04 -0.11 -0.04 1.49 1.30 1s5hB1 ILE 34 HG13 -0.01 0.01 -0.06 -0.04 1.21 1.11 1s5hB1 ILE 34 HG23 -0.22 0.01 -0.12 -0.04 0.93 0.56 1s5hB1 ILE 34 HD13 -0.03 0.02 -0.11 -0.04 0.88 0.72 1s5hB1 HIS 35 H 0.06 0.65 0.38 -0.55 8.41 8.95 1s5hB1 HIS 35 HA 0.16 0.24 1.07 -0.75 4.63 5.34 1s5hB1 HIS 35 HB2 -0.34 -0.04 -0.01 -0.04 3.26 2.83 1s5hB1 HIS 35 HB3 0.13 0.02 0.03 -0.04 3.20 3.34 1s5hB1 HIS 35 HD2 0.27 0.12 -0.24 -0.04 6.97 7.08 1s5hB1 HIS 35 HE1 0.07 0.00 -0.14 -0.04 7.75 7.63 1s5hB1 TRP 36 H 0.08 0.49 0.36 -0.55 7.97 8.36 1s5hB1 TRP 36 HA -0.02 0.39 1.03 -0.75 4.62 5.26 1s5hB1 TRP 36 HB2 -0.14 -0.11 0.06 -0.04 3.23 3.00 1s5hB1 TRP 36 HB3 0.01 0.05 -0.05 -0.04 3.23 3.19 1s5hB1 TRP 36 HD1 -0.09 0.00 -0.37 -0.04 7.22 6.73 1s5hB1 TRP 36 HE1 -0.03 -0.00 -0.29 -0.04 10.20 9.83 1s5hB1 TRP 36 HE3 0.06 0.04 -0.25 -0.04 7.59 7.40 1s5hB1 TRP 36 HZ2 -0.07 0.04 -0.50 -0.04 7.44 6.87 1s5hB1 TRP 36 HZ3 -0.00 0.04 -0.23 -0.04 7.13 6.89 1s5hB1 TRP 36 HH2 -0.07 0.05 -0.52 -0.04 7.19 6.61 1s5hB1 VAL 37 H 0.22 0.77 0.29 -0.55 8.24 8.97 1s5hB1 VAL 37 HA 0.19 0.16 1.02 -0.75 4.13 4.75 1s5hB1 VAL 37 HB 0.43 -0.02 -0.01 -0.04 2.12 2.48 1s5hB1 VAL 37 HG13 0.36 0.01 -0.27 -0.04 0.97 1.03 1s5hB1 VAL 37 HG23 0.04 -0.03 -0.29 -0.04 0.95 0.63 1s5hB1 LYS 38 H 0.17 0.85 0.37 -0.55 8.42 9.25 1s5hB1 LYS 38 HA -0.12 0.24 1.01 -0.75 4.32 4.69 1s5hB1 LYS 38 HB2 0.11 -0.04 -0.04 -0.04 1.87 1.86 1s5hB1 LYS 38 HB3 0.08 -0.01 0.11 -0.04 1.79 1.93 1s5hB1 LYS 38 HG2 -0.09 -0.05 -0.36 -0.04 1.46 0.92 1s5hB1 LYS 38 HG3 -0.54 0.06 -0.15 -0.04 1.46 0.79 1s5hB1 LYS 38 HD2 0.16 -0.02 -0.10 -0.04 1.69 1.69 1s5hB1 LYS 38 HD3 0.07 -0.06 -0.09 -0.04 1.68 1.57 1s5hB1 LYS 38 HE2 -0.01 -0.05 -0.11 -0.04 2.99 2.78 1s5hB1 LYS 38 HE3 -0.04 0.08 -0.20 -0.04 2.99 2.79 1s5hB1 GLN 39 H -0.17 0.70 0.24 -0.55 8.47 8.70 1s5hB1 GLN 39 HA 0.06 0.27 0.94 -0.75 4.36 4.88 1s5hB1 GLN 39 HB2 0.19 -0.09 -0.17 -0.04 2.15 2.04 1s5hB1 GLN 39 HB3 0.15 -0.04 0.09 -0.04 2.02 2.18 1s5hB1 GLN 39 HG2 0.06 -0.08 -0.28 -0.04 2.40 2.05 1s5hB1 GLN 39 HG3 0.08 0.25 -0.16 -0.04 2.39 2.52 1s5hB1 GLN 39 HE21 -0.00 -0.11 -0.07 -0.04 6.97 6.75 1s5hB1 GLN 39 HE22 0.05 0.31 -0.01 -0.04 7.69 8.00 1s5hB1 ARG 40 H 0.01 0.14 0.06 -0.55 8.46 8.12 1s5hB1 ARG 40 HA -0.10 0.15 0.71 -0.75 4.34 4.34 1s5hB1 PRO 41 HA -0.02 0.01 0.45 -0.51 4.44 4.36 1s5hB1 PRO 41 HB2 -0.02 0.02 0.03 -0.04 2.28 2.27 1s5hB1 PRO 41 HB3 -0.03 0.02 0.13 -0.04 2.02 2.09 1s5hB1 PRO 41 HG2 -0.10 0.01 0.13 -0.04 2.03 2.03 1s5hB1 PRO 41 HG3 -0.04 0.03 0.09 -0.04 2.03 2.08 1s5hB1 PRO 41 HD2 -0.11 0.17 0.28 -0.04 3.68 3.99 1s5hB1 PRO 41 HD3 -0.07 0.12 0.22 -0.04 3.65 3.89 1s5hB1 GLY 42 H 0.02 0.13 0.19 -0.55 8.43 8.22 1s5hB1 GLY 42 HA2 0.06 -0.02 0.40 -0.51 4.01 3.93 1s5hB1 GLY 42 HA3 0.09 0.05 0.46 -0.51 4.01 4.10 1s5hB1 HIS 43 H 0.10 0.48 -0.61 -0.55 8.41 7.84 1s5hB1 HIS 43 HA 0.02 0.14 0.85 -0.75 4.63 4.88 1s5hB1 HIS 43 HB2 0.02 0.04 0.03 -0.04 3.26 3.31 1s5hB1 HIS 43 HB3 0.03 -0.16 0.15 -0.04 3.20 3.17 1s5hB1 HIS 43 HD2 0.02 -0.01 -0.47 -0.04 6.97 6.46 1s5hB1 HIS 43 HE1 0.02 -0.03 -0.01 -0.04 7.75 7.69 1s5hB1 GLY 44 H 0.09 0.04 0.10 -0.55 8.43 8.11 1s5hB1 GLY 44 HA2 0.05 0.16 0.57 -0.51 4.01 4.28 1s5hB1 GLY 44 HA3 0.05 -0.02 0.36 -0.51 4.01 3.90 1s5hB1 LEU 45 H 0.07 0.09 0.14 -0.55 8.37 8.13 1s5hB1 LEU 45 HA 0.14 0.23 0.68 -0.75 4.35 4.64 1s5hB1 LEU 45 HB2 0.15 -0.04 0.10 -0.04 1.64 1.80 1s5hB1 LEU 45 HB3 0.23 -0.01 -0.07 -0.04 1.64 1.75 1s5hB1 LEU 45 HG -0.00 -0.05 0.00 -0.04 1.64 1.55 1s5hB1 LEU 45 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.77 1s5hB1 LEU 45 HD23 -0.04 0.03 -0.16 -0.04 0.89 0.68 1s5hB1 GLU 46 H 0.18 0.61 0.28 -0.55 8.60 9.12 1s5hB1 GLU 46 HA 0.21 0.10 0.95 -0.75 4.29 4.80 1s5hB1 GLU 46 HB2 0.13 0.01 -0.09 -0.04 2.09 2.10 1s5hB1 GLU 46 HB3 0.13 0.07 0.17 -0.04 1.99 2.32 1s5hB1 GLU 46 HG2 0.16 0.06 -0.24 -0.04 2.34 2.28 1s5hB1 GLU 46 HG3 0.16 -0.03 0.01 -0.04 2.34 2.44 1s5hB1 TRP 47 H 0.41 0.15 0.13 -0.55 7.97 8.10 1s5hB1 TRP 47 HA 0.16 0.09 0.63 -0.75 4.62 4.75 1s5hB1 TRP 47 HB2 0.17 0.01 0.08 -0.04 3.23 3.44 1s5hB1 TRP 47 HB3 0.14 -0.02 0.11 -0.04 3.23 3.41 1s5hB1 TRP 47 HD1 0.18 -0.01 -0.05 -0.04 7.22 7.30 1s5hB1 TRP 47 HE1 0.93 -0.02 -0.11 -0.04 10.20 10.96 1s5hB1 TRP 47 HE3 0.11 -0.04 -0.18 -0.04 7.59 7.45 1s5hB1 TRP 47 HZ2 0.03 -0.01 -0.31 -0.04 7.44 7.10 1s5hB1 TRP 47 HZ3 0.08 0.00 -0.40 -0.04 7.13 6.77 1s5hB1 TRP 47 HH2 0.01 -0.01 -0.31 -0.04 7.19 6.84 1s5hB1 ILE 48 H -0.35 0.68 0.48 -0.55 8.25 8.51 1s5hB1 ILE 48 HA -0.10 0.16 0.86 -0.75 4.18 4.35 1s5hB1 ILE 48 HB -0.04 0.02 0.09 -0.04 1.89 1.91 1s5hB1 ILE 48 HG12 0.12 0.02 -0.12 -0.04 1.49 1.46 1s5hB1 ILE 48 HG13 0.12 0.01 -0.10 -0.04 1.21 1.20 1s5hB1 ILE 48 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.74 1s5hB1 ILE 48 HD13 0.34 -0.01 -0.24 -0.04 0.88 0.93 1s5hB1 GLY 49 H -0.89 0.33 0.38 -0.55 8.43 7.70 1s5hB1 GLY 49 HA2 -1.55 0.02 0.44 -0.51 4.01 2.41 1s5hB1 GLY 49 HA3 -0.58 0.13 0.54 -0.51 4.01 3.59 1s5hB1 GLU 50 H -0.22 0.61 0.41 -0.55 8.60 8.85 1s5hB1 GLU 50 HA 0.01 0.29 0.92 -0.75 4.29 4.76 1s5hB1 GLU 50 HB2 -0.20 -0.01 -0.04 -0.04 2.09 1.81 1s5hB1 GLU 50 HB3 0.19 -0.03 -0.24 -0.04 1.99 1.87 1s5hB1 GLU 50 HG2 0.26 -0.05 0.02 -0.04 2.34 2.53 1s5hB1 GLU 50 HG3 0.48 0.03 -0.33 -0.04 2.34 2.47 1s5hB1 ILE 51 H 0.18 0.41 0.30 -0.55 8.25 8.59 1s5hB1 ILE 51 HA 0.11 0.29 0.80 -0.75 4.18 4.62 1s5hB1 ILE 51 HB 0.04 0.04 -0.20 -0.04 1.89 1.73 1s5hB1 ILE 51 HG12 -0.03 -0.14 -0.50 -0.04 1.49 0.78 1s5hB1 ILE 51 HG13 0.00 0.25 -0.36 -0.04 1.21 1.06 1s5hB1 ILE 51 HG23 0.13 0.03 -0.11 -0.04 0.93 0.93 1s5hB1 ILE 51 HD13 0.04 0.04 -0.44 -0.04 0.88 0.48 1s5hB1 ILE 52 H -0.29 0.57 0.17 -0.55 8.25 8.15 1s5hB1 ILE 52 HA -0.68 0.38 1.07 -0.75 4.18 4.19 1s5hB1 ILE 52 HB -3.28 0.02 0.01 -0.04 1.89 -1.39 1s5hB1 ILE 52 HG12 -0.42 -0.29 -0.06 -0.04 1.49 0.67 1s5hB1 ILE 52 HG13 -0.81 0.34 0.06 -0.04 1.21 0.76 1s5hB1 ILE 52 HG23 -0.49 -0.02 0.17 -0.04 0.93 0.54 1s5hB1 ILE 52 HD13 -0.50 0.05 -0.00 -0.04 0.88 0.38 1s5hB1 PRO 53 HA -0.05 0.05 0.37 -0.51 4.44 4.31 1s5hB1 PRO 53 HB2 -0.05 0.06 -0.03 -0.04 2.28 2.21 1s5hB1 PRO 53 HB3 -0.02 -0.02 -0.08 -0.04 2.02 1.86 1s5hB1 PRO 53 HG2 -0.03 0.08 -0.06 -0.04 2.03 1.98 1s5hB1 PRO 53 HG3 -0.01 0.03 -0.09 -0.04 2.03 1.92 1s5hB1 PRO 53 HD2 -0.17 0.29 0.20 -0.04 3.68 3.96 1s5hB1 PRO 53 HD3 -0.14 0.32 0.10 -0.04 3.65 3.89 1s5hB1 SER 54 H -0.14 0.23 -0.16 -0.55 8.46 7.84 1s5hB1 SER 54 HA -0.03 0.04 0.33 -0.75 4.49 4.08 1s5hB1 SER 54 HB2 -0.00 -0.04 0.16 -0.04 3.95 4.02 1s5hB1 SER 54 HB3 -0.05 -0.03 0.17 -0.04 3.93 3.98 1s5hB1 TYR 55 H -0.05 0.18 -0.50 -0.55 8.29 7.37 1s5hB1 TYR 55 HA -0.06 0.21 0.95 -0.75 4.56 4.91 1s5hB1 TYR 55 HB2 -0.11 -0.01 -0.12 -0.04 3.06 2.78 1s5hB1 TYR 55 HB3 -0.15 -0.09 0.05 -0.04 2.98 2.76 1s5hB1 TYR 55 HD2 -0.03 -0.02 -0.05 -0.04 7.15 7.01 1s5hB1 TYR 55 HE2 0.01 -0.01 0.01 -0.04 6.85 6.81 1s5hB1 GLY 56 H -0.05 0.66 0.29 -0.55 8.43 8.79 1s5hB1 GLY 56 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.72 1s5hB1 GLY 56 HA3 -0.05 0.12 0.59 -0.51 4.01 4.17 1s5hB1 ARG 57 H 0.09 0.03 -0.14 -0.55 8.46 7.90 1s5hB1 ARG 57 HA 0.12 0.13 0.59 -0.75 4.34 4.43 1s5hB1 ARG 57 HB2 0.28 0.06 0.02 -0.04 1.90 2.22 1s5hB1 ARG 57 HB3 0.09 -0.08 0.09 -0.04 1.80 1.86 1s5hB1 ARG 57 HG2 0.21 -0.03 -0.10 -0.04 1.67 1.71 1s5hB1 ARG 57 HG3 0.20 0.03 -0.41 -0.04 1.67 1.45 1s5hB1 ARG 57 HD2 0.15 0.03 0.06 -0.04 3.22 3.41 1s5hB1 ARG 57 HD3 0.16 -0.00 -0.01 -0.04 3.22 3.32 1s5hB1 ALA 58 H 0.11 0.24 0.24 -0.55 8.40 8.44 1s5hB1 ALA 58 HA 0.05 0.19 1.06 -0.75 4.34 4.89 1s5hB1 ALA 58 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 1s5hB1 ASN 59 H -0.07 0.42 0.30 -0.55 8.53 8.63 1s5hB1 ASN 59 HA 0.07 0.18 0.92 -0.75 4.76 5.18 1s5hB1 ASN 59 HB2 0.23 -0.06 -0.00 -0.04 2.88 3.00 1s5hB1 ASN 59 HB3 0.20 0.04 0.05 -0.04 2.79 3.03 1s5hB1 ASN 59 HD21 0.24 0.01 -0.16 -0.04 7.03 7.08 1s5hB1 ASN 59 HD22 0.14 -0.03 -0.13 -0.04 7.74 7.68 1s5hB1 TYR 60 H 0.25 0.22 0.19 -0.55 8.29 8.40 1s5hB1 TYR 60 HA -0.18 0.19 1.17 -0.75 4.56 4.98 1s5hB1 TYR 60 HB2 0.02 -0.01 -0.01 -0.04 3.06 3.02 1s5hB1 TYR 60 HB3 -0.05 0.12 0.10 -0.04 2.98 3.10 1s5hB1 TYR 60 HD2 -0.04 -0.00 -0.08 -0.04 7.15 6.99 1s5hB1 TYR 60 HE2 -0.05 -0.03 -0.20 -0.04 6.85 6.53 1s5hB1 ASN 61 H -0.05 0.69 0.25 -0.55 8.53 8.88 1s5hB1 ASN 61 HA 0.48 -0.05 0.45 -0.75 4.76 4.89 1s5hB1 ASN 61 HB2 0.19 0.13 0.07 -0.04 2.88 3.24 1s5hB1 ASN 61 HB3 0.13 0.01 0.22 -0.04 2.79 3.11 1s5hB1 ASN 61 HD21 0.26 -0.10 0.04 -0.04 7.03 7.19 1s5hB1 ASN 61 HD22 0.34 0.73 0.18 -0.04 7.74 8.95 1s5hB1 GLU 62 H 0.21 0.10 0.25 -0.55 8.60 8.61 1s5hB1 GLU 62 HA 0.11 0.21 0.57 -0.75 4.29 4.43 1s5hB1 GLU 62 HB2 0.10 -0.04 0.05 -0.04 2.09 2.17 1s5hB1 GLU 62 HB3 0.08 0.01 0.11 -0.04 1.99 2.16 1s5hB1 GLU 62 HG2 0.13 0.06 0.04 -0.04 2.34 2.53 1s5hB1 GLU 62 HG3 0.16 -0.00 0.17 -0.04 2.34 2.62 1s5hB1 LYS 63 H 0.14 -0.01 -0.09 -0.55 8.42 7.90 1s5hB1 LYS 63 HA 0.07 0.11 0.47 -0.75 4.32 4.23 1s5hB1 ILE 64 H 0.10 0.15 -0.38 -0.55 8.25 7.58 1s5hB1 ILE 64 HA 0.06 0.19 0.92 -0.75 4.18 4.59 1s5hB1 ILE 64 HB 0.07 0.00 0.04 -0.04 1.89 1.96 1s5hB1 ILE 64 HG12 0.10 -0.09 -0.03 -0.04 1.49 1.43 1s5hB1 ILE 64 HG13 0.06 0.10 -0.36 -0.04 1.21 0.96 1s5hB1 ILE 64 HG23 0.10 -0.02 -0.14 -0.04 0.93 0.83 1s5hB1 ILE 64 HD13 0.08 -0.00 -0.02 -0.04 0.88 0.89 1s5hB1 GLN 65 H 0.04 0.08 0.09 -0.55 8.47 8.14 1s5hB1 GLN 65 HA 0.01 0.05 0.41 -0.75 4.36 4.08 1s5hB1 LYS 66 H -0.02 0.11 0.18 -0.55 8.42 8.13 1s5hB1 LYS 66 HA -0.05 0.02 0.51 -0.75 4.32 4.05 1s5hB1 LYS 66 HB2 -0.09 0.05 0.14 -0.04 1.87 1.93 1s5hB1 LYS 66 HB3 -0.10 -0.03 0.19 -0.04 1.79 1.81 1s5hB1 LYS 66 HG2 -0.22 0.04 -0.25 -0.04 1.46 0.99 1s5hB1 LYS 66 HG3 -0.32 -0.04 0.05 -0.04 1.46 1.10 1s5hB1 LYS 66 HD2 -0.33 -0.03 0.02 -0.04 1.69 1.30 1s5hB1 LYS 66 HD3 -0.22 -0.04 -0.00 -0.04 1.68 1.37 1s5hB1 LYS 66 HE2 -0.42 0.09 0.00 -0.04 2.99 2.62 1s5hB1 LYS 66 HE3 -1.34 0.01 0.04 -0.04 2.99 1.66 1s5hB1 LYS 67 H -0.05 0.06 0.28 -0.55 8.42 8.16 1s5hB1 LYS 67 HA -0.06 0.23 0.88 -0.75 4.32 4.62 1s5hB1 LYS 67 HB2 -0.00 0.06 0.05 -0.04 1.87 1.93 1s5hB1 LYS 67 HB3 -0.04 -0.06 -0.04 -0.04 1.79 1.61 1s5hB1 LYS 67 HG2 0.00 -0.09 -0.05 -0.04 1.46 1.28 1s5hB1 LYS 67 HG3 -0.03 0.19 0.07 -0.04 1.46 1.64 1s5hB1 LYS 67 HD2 -0.02 0.09 -0.28 -0.04 1.69 1.44 1s5hB1 LYS 67 HD3 0.01 -0.02 -0.18 -0.04 1.68 1.45 1s5hB1 LYS 67 HE2 0.00 -0.08 -0.05 -0.04 2.99 2.82 1s5hB1 LYS 67 HE3 0.01 -0.14 -0.04 -0.04 2.99 2.77 1s5hB1 ALA 68 H -0.09 -0.05 0.13 -0.55 8.40 7.85 1s5hB1 ALA 68 HA -0.14 0.62 1.09 -0.75 4.34 5.16 1s5hB1 ALA 68 HB3 -0.11 -0.03 -0.10 -0.04 1.41 1.13 1s5hB1 THR 69 H -0.13 0.27 0.16 -0.55 8.28 8.03 1s5hB1 THR 69 HA 0.01 0.12 0.69 -0.75 4.39 4.45 1s5hB1 THR 69 HB -0.08 -0.05 0.11 -0.04 4.32 4.26 1s5hB1 THR 69 HG23 -0.02 -0.00 -0.16 -0.04 1.22 0.99 1s5hB1 LEU 70 H 0.26 0.17 0.07 -0.55 8.37 8.33 1s5hB1 LEU 70 HA -0.09 0.34 1.05 -0.75 4.35 4.90 1s5hB1 LEU 70 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.57 1s5hB1 LEU 70 HB3 0.02 0.07 -0.05 -0.04 1.64 1.63 1s5hB1 LEU 70 HG 0.00 -0.07 -0.17 -0.04 1.64 1.37 1s5hB1 LEU 70 HD13 -0.09 0.03 -0.25 -0.04 0.93 0.57 1s5hB1 LEU 70 HD23 -0.54 0.00 -0.22 -0.04 0.89 0.09 1s5hB1 THR 71 H 0.07 0.55 0.35 -0.55 8.28 8.70 1s5hB1 THR 71 HA 0.05 0.20 0.76 -0.75 4.39 4.65 1s5hB1 THR 71 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 1s5hB1 THR 71 HG23 -0.02 0.01 -0.25 -0.04 1.22 0.92 1s5hB1 ALA 72 H 0.07 0.32 0.22 -0.55 8.40 8.46 1s5hB1 ALA 72 HA 0.26 0.20 0.86 -0.75 4.34 4.91 1s5hB1 ALA 72 HB3 0.06 0.02 -0.10 -0.04 1.41 1.35 1s5hB1 ASP 73 H 0.19 0.85 0.22 -0.55 8.40 9.12 1s5hB1 ASP 73 HA 0.07 0.16 0.94 -0.75 4.63 5.04 1s5hB1 ASP 73 HB2 0.24 0.08 -0.06 -0.04 2.71 2.93 1s5hB1 ASP 73 HB3 0.27 -0.02 0.17 -0.04 2.70 3.08 1s5hB1 LYS 74 H 0.02 0.26 0.04 -0.55 8.42 8.20 1s5hB1 LYS 74 HA 0.01 0.09 0.34 -0.75 4.32 4.00 1s5hB1 SER 75 H 0.02 0.06 -0.13 -0.55 8.46 7.85 1s5hB1 SER 75 HA 0.00 0.13 0.44 -0.75 4.49 4.32 1s5hB1 SER 75 HB2 0.01 0.06 0.01 -0.04 3.95 3.98 1s5hB1 SER 75 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 1s5hB1 SER 76 H 0.04 0.03 -0.21 -0.55 8.46 7.78 1s5hB1 SER 76 HA 0.02 0.22 0.72 -0.75 4.49 4.69 1s5hB1 SER 76 HB2 0.05 0.04 0.11 -0.04 3.95 4.11 1s5hB1 SER 76 HB3 0.05 -0.03 0.01 -0.04 3.93 3.92 1s5hB1 SER 77 H 0.01 0.14 -0.56 -0.55 8.46 7.50 1s5hB1 SER 77 HA -0.00 -0.03 0.28 -0.75 4.49 3.97 1s5hB1 SER 77 HB2 -0.02 0.15 -0.09 -0.04 3.95 3.95 1s5hB1 SER 77 HB3 -0.03 -0.04 0.22 -0.04 3.93 4.04 1s5hB1 THR 78 H 0.04 0.23 -0.13 -0.55 8.28 7.87 1s5hB1 THR 78 HA -0.12 0.36 1.20 -0.75 4.39 5.07 1s5hB1 THR 78 HB -0.02 -0.12 -0.04 -0.04 4.32 4.10 1s5hB1 THR 78 HG23 -0.75 0.00 -0.28 -0.04 1.22 0.15 1s5hB1 ALA 79 H -0.15 0.64 0.31 -0.55 8.40 8.65 1s5hB1 ALA 79 HA 0.13 0.10 1.01 -0.75 4.34 4.83 1s5hB1 ALA 79 HB3 0.18 0.01 0.04 -0.04 1.41 1.60 1s5hB1 PHE 80 H 0.34 0.64 0.27 -0.55 8.34 9.03 1s5hB1 PHE 80 HA 0.06 0.37 1.09 -0.75 4.62 5.39 1s5hB1 PHE 80 HB2 -0.04 -0.10 -0.07 -0.04 3.15 2.91 1s5hB1 PHE 80 HB3 -0.07 0.05 -0.07 -0.04 3.06 2.93 1s5hB1 PHE 80 HD2 0.01 0.04 -0.28 -0.04 7.28 7.01 1s5hB1 PHE 80 HE2 0.01 -0.00 -0.16 -0.04 7.38 7.18 1s5hB1 PHE 80 HZ 0.01 -0.01 -0.13 -0.04 7.32 7.15 1s5hB1 MET 81 H -0.25 0.59 0.17 -0.55 8.47 8.43 1s5hB1 MET 81 HA -0.43 0.25 0.91 -0.75 4.52 4.49 1s5hB1 MET 81 HB2 -2.18 0.02 -0.20 -0.04 2.15 -0.25 1s5hB1 MET 81 HB3 -1.30 -0.03 0.03 -0.04 2.03 0.69 1s5hB1 MET 81 HG2 -0.51 0.00 -0.46 -0.04 2.63 1.62 1s5hB1 MET 81 HG3 -0.52 -0.05 -0.19 -0.04 2.56 1.76 1s5hB1 MET 81 HE3 -0.41 0.01 -0.15 -0.04 2.10 1.50 1s5hB1 GLN 82 H -0.18 0.65 0.24 -0.55 8.47 8.63 1s5hB1 GLN 82 HA -0.14 0.21 0.91 -0.75 4.36 4.59 1s5hB1 GLN 82 HB2 -0.09 -0.03 0.03 -0.04 2.15 2.02 1s5hB1 GLN 82 HB3 -0.10 -0.04 0.18 -0.04 2.02 2.02 1s5hB1 GLN 82 HG2 -0.08 -0.04 -0.11 -0.04 2.40 2.13 1s5hB1 GLN 82 HG3 -0.09 0.04 -0.35 -0.04 2.39 1.95 1s5hB1 GLN 82 HE21 -0.06 -0.11 -0.40 -0.04 6.97 6.37 1s5hB1 GLN 82 HE22 -0.07 0.10 -0.18 -0.04 7.69 7.50 1s5hB1 LEU 83 H -0.17 0.65 0.40 -0.55 8.37 8.71 1s5hB1 LEU 83 HA -0.15 0.32 0.77 -0.75 4.35 4.53 1s5hB1 LEU 83 HB2 -0.19 -0.06 0.15 -0.04 1.64 1.50 1s5hB1 LEU 83 HB3 -0.16 0.02 -0.04 -0.04 1.64 1.41 1s5hB1 LEU 83 HG -0.39 -0.01 -0.19 -0.04 1.64 1.02 1s5hB1 LEU 83 HD13 -0.74 0.00 -0.09 -0.04 0.93 0.06 1s5hB1 LEU 83 HD23 -0.27 0.01 -0.21 -0.04 0.89 0.37 1s5hB1 SER 84 H -0.08 0.54 0.23 -0.55 8.46 8.60 1s5hB1 SER 84 HA -0.06 0.09 1.07 -0.75 4.49 4.84 1s5hB1 SER 84 HB2 -0.05 -0.03 -0.01 -0.04 3.95 3.81 1s5hB1 SER 84 HB3 -0.07 -0.03 -0.19 -0.04 3.93 3.60 1s5hB1 SER 85 H -0.03 0.15 -0.10 -0.55 8.46 7.93 1s5hB1 SER 85 HA -0.02 0.23 0.23 -0.75 4.49 4.18 1s5hB1 SER 85 HB2 -0.02 0.09 -0.07 -0.04 3.95 3.90 1s5hB1 SER 85 HB3 -0.01 -0.06 0.18 -0.04 3.93 3.99 1s5hB1 LEU 86 H -0.01 0.45 -0.14 -0.55 8.37 8.12 1s5hB1 LEU 86 HA 0.00 0.13 0.42 -0.75 4.35 4.15 1s5hB1 LEU 86 HB2 0.01 -0.01 -0.18 -0.04 1.64 1.42 1s5hB1 LEU 86 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 1s5hB1 LEU 86 HG -0.03 0.11 -0.23 -0.04 1.64 1.45 1s5hB1 LEU 86 HD13 -0.03 -0.00 -0.22 -0.04 0.93 0.63 1s5hB1 LEU 86 HD23 -0.04 0.01 -0.27 -0.04 0.89 0.56 1s5hB1 THR 87 H 0.03 0.17 0.19 -0.55 8.28 8.11 1s5hB1 THR 87 HA 0.02 0.19 0.73 -0.75 4.39 4.58 1s5hB1 THR 87 HB 0.02 -0.00 0.18 -0.04 4.32 4.47 1s5hB1 THR 87 HG23 0.01 0.07 -0.15 -0.04 1.22 1.11 1s5hB1 SER 88 H 0.03 0.20 0.17 -0.55 8.46 8.31 1s5hB1 SER 88 HA 0.05 0.16 0.48 -0.75 4.49 4.41 1s5hB1 SER 88 HB2 0.04 0.05 0.16 -0.04 3.95 4.16 1s5hB1 SER 88 HB3 0.04 0.04 0.19 -0.04 3.93 4.16 1s5hB1 GLU 89 H 0.03 -0.01 -0.42 -0.55 8.60 7.66 1s5hB1 GLU 89 HA 0.02 0.14 0.46 -0.75 4.29 4.16 1s5hB1 ASP 90 H 0.05 0.41 -0.33 -0.55 8.40 7.99 1s5hB1 ASP 90 HA 0.12 0.16 0.59 -0.75 4.63 4.75 1s5hB1 ASP 90 HB2 0.06 0.05 0.02 -0.04 2.71 2.80 1s5hB1 ASP 90 HB3 0.12 0.01 0.04 -0.04 2.70 2.83 1s5hB1 SER 91 H 0.05 0.27 -0.39 -0.55 8.46 7.85 1s5hB1 SER 91 HA 0.09 0.14 0.52 -0.75 4.49 4.48 1s5hB1 SER 91 HB2 0.03 0.16 0.26 -0.04 3.95 4.36 1s5hB1 SER 91 HB3 0.03 0.01 0.14 -0.04 3.93 4.07 1s5hB1 ALA 92 H 0.06 0.45 0.41 -0.55 8.40 8.78 1s5hB1 ALA 92 HA -0.10 -0.01 0.43 -0.75 4.34 3.91 1s5hB1 ALA 92 HB3 -0.28 0.09 -0.28 -0.04 1.41 0.89 1s5hB1 VAL 93 H -0.18 0.60 0.29 -0.55 8.24 8.40 1s5hB1 VAL 93 HA -0.13 0.20 0.76 -0.75 4.13 4.20 1s5hB1 VAL 93 HB -0.20 0.04 0.15 -0.04 2.12 2.07 1s5hB1 VAL 93 HG13 -0.67 -0.01 -0.27 -0.04 0.97 -0.02 1s5hB1 VAL 93 HG23 -0.11 -0.01 -0.05 -0.04 0.95 0.75 1s5hB1 TYR 94 H 0.04 0.64 0.28 -0.55 8.29 8.70 1s5hB1 TYR 94 HA 0.08 0.25 1.04 -0.75 4.56 5.18 1s5hB1 TYR 94 HB2 0.10 0.02 0.18 -0.04 3.06 3.32 1s5hB1 TYR 94 HB3 0.29 -0.03 -0.05 -0.04 2.98 3.15 1s5hB1 TYR 94 HD2 0.06 0.04 -0.09 -0.04 7.15 7.13 1s5hB1 TYR 94 HE2 0.01 0.04 -0.05 -0.04 6.85 6.81 1s5hB1 TYR 95 H 0.31 0.66 0.28 -0.55 8.29 8.99 1s5hB1 TYR 95 HA 0.09 0.07 0.84 -0.75 4.56 4.81 1s5hB1 TYR 95 HB2 0.34 -0.07 0.02 -0.04 3.06 3.30 1s5hB1 TYR 95 HB3 0.35 0.06 -0.02 -0.04 2.98 3.32 1s5hB1 TYR 95 HD2 0.14 0.07 -0.21 -0.04 7.15 7.12 1s5hB1 TYR 95 HE2 -0.01 0.09 -0.15 -0.04 6.85 6.74 1s5hB1 CYS 96 H -0.10 0.09 0.23 -0.55 8.50 8.17 1s5hB1 CYS 96 HA -0.99 0.39 1.03 -0.75 4.58 4.26 1s5hB1 CYS 96 HB2 -1.08 0.06 0.05 -0.04 2.97 1.95 1s5hB1 CYS 96 HB3 -1.89 0.03 -0.06 -0.04 2.97 1.01 1s5hB1 ALA 97 H -0.54 0.58 0.33 -0.55 8.40 8.22 1s5hB1 ALA 97 HA -0.41 0.19 0.87 -0.75 4.34 4.23 1s5hB1 ALA 97 HB3 -1.40 -0.01 -0.08 -0.04 1.41 -0.12 1s5hB1 ARG 98 H -0.18 0.62 0.32 -0.55 8.46 8.67 1s5hB1 ARG 98 HA 0.03 0.30 1.26 -0.75 4.34 5.18 1s5hB1 ARG 98 HB2 -0.03 0.05 -0.03 -0.04 1.90 1.84 1s5hB1 ARG 98 HB3 -0.01 -0.04 0.12 -0.04 1.80 1.83 1s5hB1 ARG 98 HG2 0.06 -0.10 -0.48 -0.04 1.67 1.10 1s5hB1 ARG 98 HG3 0.05 0.03 -0.05 -0.04 1.67 1.66 1s5hB1 ARG 98 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 1s5hB1 ARG 98 HD3 0.06 -0.05 -0.10 -0.04 3.22 3.09 1s5hB1 GLU 99 H 0.21 0.77 0.43 -0.55 8.60 9.46 1s5hB1 GLU 99 HA -0.08 0.23 1.05 -0.75 4.29 4.74 1s5hB1 GLU 99 HB2 -0.04 0.05 -0.18 -0.04 2.09 1.88 1s5hB1 GLU 99 HB3 0.30 0.05 0.14 -0.04 1.99 2.44 1s5hB1 GLU 99 HG2 -0.23 -0.17 0.02 -0.04 2.34 1.92 1s5hB1 GLU 99 HG3 -0.40 0.08 -0.24 -0.04 2.34 1.74 1s5hB1 ARG 100 H -0.17 0.22 0.17 -0.55 8.46 8.12 1s5hB1 ARG 100 HA 0.14 0.15 0.56 -0.75 4.34 4.43 1s5hB1 ARG 100 HB2 -0.10 -0.03 0.10 -0.04 1.90 1.83 1s5hB1 ARG 100 HB3 0.04 0.04 0.16 -0.04 1.80 2.00 1s5hB1 ARG 100 HG2 0.03 -0.03 0.02 -0.04 1.67 1.64 1s5hB1 ARG 100 HG3 0.09 0.04 0.02 -0.04 1.67 1.79 1s5hB1 ARG 100 HD2 0.43 -0.02 -0.04 -0.04 3.22 3.54 1s5hB1 ARG 100 HD3 0.19 -0.00 -0.13 -0.04 3.22 3.24 1s5hB1 GLY 101 H 0.08 0.04 -0.59 -0.55 8.43 7.42 1s5hB1 GLY 101 HA2 0.01 -0.01 0.29 -0.51 4.01 3.80 1s5hB1 GLY 101 HA3 0.16 0.24 0.53 -0.51 4.01 4.43 1s5hB1 ASP 102 H -0.21 -0.06 -0.37 -0.55 8.40 7.21 1s5hB1 ASP 102 HA -0.10 0.31 0.94 -0.75 4.63 5.03 1s5hB1 ASP 102 HB2 -0.01 0.02 0.17 -0.04 2.71 2.84 1s5hB1 ASP 102 HB3 -0.06 0.09 -0.04 -0.04 2.70 2.65 1s5hB1 GLY 103 H -0.26 0.02 -0.20 -0.55 8.43 7.45 1s5hB1 GLY 103 HA2 -0.29 0.02 0.24 -0.51 4.01 3.48 1s5hB1 GLY 103 HA3 -0.17 0.19 0.36 -0.51 4.01 3.89 1s5hB1 TYR 104 H -0.70 0.08 -0.20 -0.55 8.29 6.92 1s5hB1 TYR 104 HA -0.49 0.24 0.94 -0.75 4.56 4.51 1s5hB1 TYR 104 HB2 -0.09 0.05 -0.04 -0.04 3.06 2.94 1s5hB1 TYR 104 HB3 -0.14 0.07 -0.11 -0.04 2.98 2.76 1s5hB1 TYR 104 HD2 -0.04 0.09 -0.28 -0.04 7.15 6.87 1s5hB1 TYR 104 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.81 1s5hB1 PHE 105 H -0.13 0.21 0.03 -0.55 8.34 7.90 1s5hB1 PHE 105 HA -0.21 0.18 0.64 -0.75 4.62 4.48 1s5hB1 PHE 105 HB2 0.09 0.02 0.11 -0.04 3.15 3.33 1s5hB1 PHE 105 HB3 -0.85 0.05 -0.07 -0.04 3.06 2.15 1s5hB1 PHE 105 HD2 -0.12 0.03 -0.20 -0.04 7.28 6.94 1s5hB1 PHE 105 HE2 -0.97 0.00 -0.14 -0.04 7.38 6.22 1s5hB1 PHE 105 HZ -0.25 -0.00 -0.13 -0.04 7.32 6.90 1s5hB1 ALA 106 H 0.09 0.30 0.26 -0.55 8.40 8.51 1s5hB1 ALA 106 HA 0.31 0.06 0.41 -0.75 4.34 4.36 1s5hB1 ALA 106 HB3 0.22 -0.01 0.10 -0.04 1.41 1.68 1s5hB1 VAL 107 H 0.06 0.23 0.03 -0.55 8.24 8.01 1s5hB1 VAL 107 HA 0.23 0.21 0.84 -0.75 4.13 4.66 1s5hB1 VAL 107 HB 0.09 0.03 -0.15 -0.04 2.12 2.04 1s5hB1 VAL 107 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 1s5hB1 VAL 107 HG23 0.08 0.04 0.05 -0.04 0.95 1.08 1s5hB1 TRP 108 H 0.34 0.24 0.19 -0.55 7.97 8.19 1s5hB1 TRP 108 HA -0.07 0.16 1.10 -0.75 4.62 5.05 1s5hB1 TRP 108 HB2 -0.08 0.00 0.04 -0.04 3.23 3.16 1s5hB1 TRP 108 HB3 -0.12 0.11 0.08 -0.04 3.23 3.26 1s5hB1 TRP 108 HD1 0.01 -0.03 -0.29 -0.04 7.22 6.86 1s5hB1 TRP 108 HE1 0.12 0.10 -0.07 -0.04 10.20 10.30 1s5hB1 TRP 108 HE3 -0.31 0.05 -0.11 -0.04 7.59 7.17 1s5hB1 TRP 108 HZ2 0.17 -0.03 -0.07 -0.04 7.44 7.48 1s5hB1 TRP 108 HZ3 -0.18 -0.02 -0.15 -0.04 7.13 6.73 1s5hB1 TRP 108 HH2 -0.11 -0.04 -0.12 -0.04 7.19 6.88 1s5hB1 GLY 109 H 0.14 0.54 0.33 -0.55 8.43 8.89 1s5hB1 GLY 109 HA2 0.06 0.24 0.68 -0.51 4.01 4.48 1s5hB1 GLY 109 HA3 0.04 -0.07 0.35 -0.51 4.01 3.82 1s5hB1 ALA 110 H 0.07 0.16 0.22 -0.55 8.40 8.30 1s5hB1 ALA 110 HA 0.14 0.08 0.47 -0.75 4.34 4.28 1s5hB1 ALA 110 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 1s5hB1 GLY 111 H 0.08 -0.13 -0.24 -0.55 8.43 7.60 1s5hB1 GLY 111 HA2 -0.08 0.05 0.30 -0.51 4.01 3.77 1s5hB1 GLY 111 HA3 -0.34 0.14 0.44 -0.51 4.01 3.74 1s5hB1 THR 112 H -0.01 0.46 0.22 -0.55 8.28 8.40 1s5hB1 THR 112 HA -0.01 0.40 0.91 -0.75 4.39 4.94 1s5hB1 THR 112 HB 0.12 -0.11 0.09 -0.04 4.32 4.39 1s5hB1 THR 112 HG23 0.03 -0.01 -0.46 -0.04 1.22 0.73 1s5hB1 THR 113 H -0.03 0.82 0.27 -0.55 8.28 8.79 1s5hB1 THR 113 HA -0.03 0.06 0.67 -0.75 4.39 4.34 1s5hB1 THR 113 HB -0.06 0.07 0.17 -0.04 4.32 4.47 1s5hB1 THR 113 HG23 -0.06 -0.05 -0.30 -0.04 1.22 0.77 1s5hB1 VAL 114 H 0.09 0.70 0.37 -0.55 8.24 8.85 1s5hB1 VAL 114 HA 0.03 0.23 0.99 -0.75 4.13 4.63 1s5hB1 VAL 114 HB 0.32 0.06 0.20 -0.04 2.12 2.65 1s5hB1 VAL 114 HG13 0.04 -0.03 -0.25 -0.04 0.97 0.69 1s5hB1 VAL 114 HG23 0.06 0.01 -0.14 -0.04 0.95 0.85 1s5hB1 THR 115 H 0.01 0.67 0.32 -0.55 8.28 8.73 1s5hB1 THR 115 HA 0.03 0.11 0.93 -0.75 4.39 4.71 1s5hB1 THR 115 HB -0.06 0.00 0.11 -0.04 4.32 4.34 1s5hB1 THR 115 HG23 -0.00 -0.02 -0.17 -0.04 1.22 0.99 1s5hB1 VAL 116 H 0.07 0.17 0.05 -0.55 8.24 7.98 1s5hB1 VAL 116 HA 0.06 0.41 0.83 -0.75 4.13 4.67 1s5hB1 VAL 116 HB 0.05 -0.09 -0.12 -0.04 2.12 1.92 1s5hB1 VAL 116 HG13 0.04 -0.03 -0.57 -0.04 0.97 0.37 1s5hB1 VAL 116 HG23 0.05 0.01 -0.33 -0.04 0.95 0.65 1s5hB1 SER 117 H 0.10 0.72 0.23 -0.55 8.46 8.96 1s5hB1 SER 117 HA 0.09 0.04 0.61 -0.75 4.49 4.48 1s5hB1 SER 117 HB2 0.27 0.07 -0.23 -0.04 3.95 4.02 1s5hB1 SER 117 HB3 0.39 0.08 -0.18 -0.04 3.93 4.18 1s5hB1 SER 118 H 0.03 0.08 0.17 -0.55 8.46 8.20 1s5hB1 SER 118 HA 0.03 0.16 0.68 -0.75 4.49 4.61 1s5hB1 SER 118 HB2 -0.02 -0.03 0.06 -0.04 3.95 3.92 1s5hB1 SER 118 HB3 -0.01 0.03 0.11 -0.04 3.93 4.02 1s5hB1 ALA 119 H -0.05 -0.11 -0.10 -0.55 8.40 7.60 1s5hB1 ALA 119 HA -0.13 0.05 0.34 -0.75 4.34 3.84 1s5hB1 ALA 119 HB3 -0.62 0.01 0.03 -0.04 1.41 0.78 1s5hB1 LYS 120 H -0.10 0.11 0.12 -0.55 8.42 8.00 1s5hB1 LYS 120 HA 0.07 0.15 0.82 -0.75 4.32 4.61 1s5hB1 THR 121 H 0.12 0.06 0.12 -0.55 8.28 8.03 1s5hB1 THR 121 HA 0.30 0.17 0.31 -0.75 4.39 4.42 1s5hB1 THR 121 HB 0.11 -0.06 0.08 -0.04 4.32 4.40 1s5hB1 THR 121 HG23 0.16 0.04 -0.12 -0.04 1.22 1.26 1s5hB1 THR 122 H 0.31 0.63 0.26 -0.55 8.28 8.94 1s5hB1 THR 122 HA 0.10 0.10 0.73 -0.75 4.39 4.56 1s5hB1 THR 122 HB 0.16 -0.16 0.08 -0.04 4.32 4.36 1s5hB1 THR 122 HG23 0.05 0.06 -0.00 -0.04 1.22 1.29 1s5hB1 PRO 123 HA -0.09 0.03 0.48 -0.51 4.44 4.35 1s5hB1 PRO 123 HB2 0.01 0.08 0.01 -0.04 2.28 2.34 1s5hB1 PRO 123 HB3 0.09 -0.02 0.09 -0.04 2.02 2.14 1s5hB1 PRO 123 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 1s5hB1 PRO 123 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 1s5hB1 PRO 123 HD2 0.06 0.11 0.21 -0.04 3.68 4.01 1s5hB1 PRO 123 HD3 0.09 0.10 0.08 -0.04 3.65 3.88 1s5hB1 PRO 124 HA 0.00 0.35 0.48 -0.51 4.44 4.77 1s5hB1 PRO 124 HB2 -0.08 -0.01 -0.25 -0.04 2.28 1.90 1s5hB1 PRO 124 HB3 -0.11 -0.01 -0.18 -0.04 2.02 1.67 1s5hB1 PRO 124 HG2 -0.13 -0.01 -0.08 -0.04 2.03 1.77 1s5hB1 PRO 124 HG3 -0.26 -0.01 -0.15 -0.04 2.03 1.57 1s5hB1 PRO 124 HD2 -0.10 0.04 0.15 -0.04 3.68 3.72 1s5hB1 PRO 124 HD3 -0.63 0.12 0.11 -0.04 3.65 3.21 1s5hB1 SER 125 H -0.07 0.68 0.25 -0.55 8.46 8.78 1s5hB1 SER 125 HA -0.18 0.09 0.73 -0.75 4.49 4.38 1s5hB1 SER 125 HB2 -0.20 0.01 0.16 -0.04 3.95 3.88 1s5hB1 SER 125 HB3 -0.55 -0.04 -0.02 -0.04 3.93 3.28 1s5hB1 VAL 126 H -0.25 0.19 0.10 -0.55 8.24 7.73 1s5hB1 VAL 126 HA -0.23 0.43 1.11 -0.75 4.13 4.69 1s5hB1 VAL 126 HB -0.11 -0.01 0.04 -0.04 2.12 2.00 1s5hB1 VAL 126 HG13 -0.08 -0.01 -0.28 -0.04 0.97 0.56 1s5hB1 VAL 126 HG23 -0.12 0.01 -0.26 -0.04 0.95 0.54 1s5hB1 TYR 127 H -0.09 0.56 0.32 -0.55 8.29 8.53 1s5hB1 TYR 127 HA 0.04 0.21 0.97 -0.75 4.56 5.02 1s5hB1 TYR 127 HB2 0.04 -0.07 0.09 -0.04 3.06 3.07 1s5hB1 TYR 127 HB3 0.04 0.07 0.09 -0.04 2.98 3.13 1s5hB1 TYR 127 HD2 0.03 0.02 -0.05 -0.04 7.15 7.11 1s5hB1 TYR 127 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1s5hB1 PRO 128 HA 0.15 0.15 0.64 -0.51 4.44 4.86 1s5hB1 PRO 128 HB2 0.14 -0.01 0.04 -0.04 2.28 2.41 1s5hB1 PRO 128 HB3 0.13 0.11 0.07 -0.04 2.02 2.29 1s5hB1 PRO 128 HG2 0.11 -0.01 0.10 -0.04 2.03 2.20 1s5hB1 PRO 128 HG3 0.12 0.06 0.12 -0.04 2.03 2.28 1s5hB1 PRO 128 HD2 0.20 0.06 0.28 -0.04 3.68 4.18 1s5hB1 PRO 128 HD3 0.15 0.19 0.22 -0.04 3.65 4.17 1s5hB1 LEU 129 H 0.12 0.48 0.19 -0.55 8.37 8.61 1s5hB1 LEU 129 HA 0.07 0.17 0.84 -0.75 4.35 4.68 1s5hB1 LEU 129 HB2 0.08 -0.13 -0.02 -0.04 1.64 1.53 1s5hB1 LEU 129 HB3 0.04 0.02 -0.06 -0.04 1.64 1.59 1s5hB1 LEU 129 HG 0.13 -0.02 -0.52 -0.04 1.64 1.19 1s5hB1 LEU 129 HD13 0.10 -0.02 -0.22 -0.04 0.93 0.75 1s5hB1 LEU 129 HD23 0.07 0.05 -0.10 -0.04 0.89 0.87 1s5hB1 ALA 130 H 0.07 0.20 0.02 -0.55 8.40 8.15 1s5hB1 ALA 130 HA -0.06 0.18 0.86 -0.75 4.34 4.57 1s5hB1 ALA 130 HB3 0.23 -0.02 -0.03 -0.04 1.41 1.55 1s5hB1 PRO 131 HA 0.02 -0.03 0.41 -0.51 4.44 4.33 1s5hB1 PRO 131 HB2 0.11 0.10 0.02 -0.04 2.28 2.47 1s5hB1 PRO 131 HB3 0.04 -0.03 0.11 -0.04 2.02 2.10 1s5hB1 PRO 131 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1s5hB1 PRO 131 HG3 -0.07 0.15 0.13 -0.04 2.03 2.20 1s5hB1 PRO 131 HD2 0.20 0.07 0.14 -0.04 3.68 4.04 1s5hB1 PRO 131 HD3 -0.22 0.17 0.25 -0.04 3.65 3.80 1s5hB1 GLY 132 H 0.03 0.04 0.17 -0.55 8.43 8.12 1s5hB1 GLY 132 HA2 0.04 0.15 0.54 -0.51 4.01 4.23 1s5hB1 GLY 132 HA3 0.03 -0.04 0.36 -0.51 4.01 3.85 1s5hB1 SER 133 H 0.03 0.11 0.17 -0.55 8.46 8.22 1s5hB1 SER 133 HA 0.04 0.20 0.43 -0.75 4.49 4.40 1s5hB1 SER 133 HB2 0.03 0.03 0.13 -0.04 3.95 4.10 1s5hB1 SER 133 HB3 0.02 -0.07 0.11 -0.04 3.93 3.95 1s5hB1 ALA 134 H 0.02 0.01 -0.12 -0.55 8.40 7.77 1s5hB1 ALA 134 HA 0.02 0.21 0.61 -0.75 4.34 4.42 1s5hB1 ALA 134 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1s5hB1 ALA 135 H 0.03 0.29 -0.67 -0.55 8.40 7.51 1s5hB1 ALA 135 HA 0.02 0.02 0.56 -0.75 4.34 4.18 1s5hB1 ALA 135 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 1s5hB1 GLN 136 H 0.02 0.10 0.19 -0.55 8.47 8.24 1s5hB1 GLN 136 HA 0.03 0.11 0.64 -0.75 4.36 4.37 1s5hB1 THR 137 H 0.03 0.14 0.20 -0.55 8.28 8.10 1s5hB1 THR 137 HA 0.02 0.12 0.83 -0.75 4.39 4.61 1s5hB1 ASN 138 H 0.01 0.27 0.21 -0.55 8.53 8.48 1s5hB1 ASN 138 HA 0.01 0.21 0.81 -0.75 4.76 5.04 1s5hB1 SER 139 H 0.00 0.16 0.18 -0.55 8.46 8.26 1s5hB1 SER 139 HA 0.01 0.13 0.52 -0.75 4.49 4.39 1s5hB1 SER 139 HB2 0.00 0.01 0.18 -0.04 3.95 4.09 1s5hB1 SER 139 HB3 0.00 0.03 0.14 -0.04 3.93 4.06 1s5hB1 MET 140 H -0.00 0.07 -0.39 -0.55 8.47 7.60 1s5hB1 MET 140 HA -0.01 0.10 0.95 -0.75 4.52 4.80 1s5hB1 MET 140 HB2 -0.02 -0.05 -0.06 -0.04 2.15 1.98 1s5hB1 MET 140 HB3 -0.04 0.11 -0.10 -0.04 2.03 1.95 1s5hB1 MET 140 HG2 -0.01 -0.14 -0.36 -0.04 2.63 2.07 1s5hB1 MET 140 HG3 -0.02 0.03 -0.14 -0.04 2.56 2.39 1s5hB1 MET 140 HE3 -0.05 0.02 -0.31 -0.04 2.10 1.71 1s5hB1 VAL 141 H -0.05 0.81 0.28 -0.55 8.24 8.73 1s5hB1 VAL 141 HA -0.04 0.13 0.99 -0.75 4.13 4.45 1s5hB1 VAL 141 HB 0.05 -0.00 -0.05 -0.04 2.12 2.07 1s5hB1 VAL 141 HG13 -0.05 0.03 -0.13 -0.04 0.97 0.78 1s5hB1 VAL 141 HG23 -0.11 0.02 -0.09 -0.04 0.95 0.72 1s5hB1 THR 142 H -0.11 0.16 0.16 -0.55 8.28 7.95 1s5hB1 THR 142 HA -0.22 0.29 1.20 -0.75 4.39 4.91 1s5hB1 THR 142 HB -0.08 -0.05 0.12 -0.04 4.32 4.28 1s5hB1 THR 142 HG23 -0.08 0.01 -0.13 -0.04 1.22 0.98 1s5hB1 LEU 143 H -0.36 0.78 0.46 -0.55 8.37 8.71 1s5hB1 LEU 143 HA -0.26 0.28 0.97 -0.75 4.35 4.59 1s5hB1 LEU 143 HB2 -0.54 -0.04 0.02 -0.04 1.64 1.04 1s5hB1 LEU 143 HB3 -0.37 -0.00 0.16 -0.04 1.64 1.39 1s5hB1 LEU 143 HG -0.71 -0.07 -0.35 -0.04 1.64 0.47 1s5hB1 LEU 143 HD13 -1.54 -0.01 -0.09 -0.04 0.93 -0.74 1s5hB1 LEU 143 HD23 -1.00 0.05 -0.05 -0.04 0.89 -0.15 1s5hB1 GLY 144 H -0.03 0.42 0.36 -0.55 8.43 8.64 1s5hB1 GLY 144 HA2 0.13 0.07 0.56 -0.51 4.01 4.26 1s5hB1 GLY 144 HA3 0.11 0.07 0.50 -0.51 4.01 4.18 1s5hB1 CYS 145 H 0.33 0.45 0.34 -0.55 8.50 9.08 1s5hB1 CYS 145 HA 0.17 0.20 0.74 -0.75 4.58 4.94 1s5hB1 CYS 145 HB2 0.03 0.08 -0.07 -0.04 2.97 2.97 1s5hB1 CYS 145 HB3 0.17 0.02 -0.17 -0.04 2.97 2.94 1s5hB1 LEU 146 H 0.13 0.81 0.29 -0.55 8.37 9.06 1s5hB1 LEU 146 HA 0.12 0.13 0.92 -0.75 4.35 4.76 1s5hB1 LEU 146 HB2 0.14 -0.01 -0.00 -0.04 1.64 1.73 1s5hB1 LEU 146 HB3 0.24 -0.02 0.18 -0.04 1.64 2.00 1s5hB1 LEU 146 HG 0.16 -0.01 -0.29 -0.04 1.64 1.46 1s5hB1 LEU 146 HD13 0.10 0.03 -0.12 -0.04 0.93 0.90 1s5hB1 LEU 146 HD23 0.27 -0.01 -0.06 -0.04 0.89 1.05 1s5hB1 VAL 147 H 0.10 0.87 0.36 -0.55 8.24 9.03 1s5hB1 VAL 147 HA -0.03 0.23 0.83 -0.75 4.13 4.41 1s5hB1 VAL 147 HB 0.13 -0.08 0.14 -0.04 2.12 2.27 1s5hB1 VAL 147 HG13 -0.05 -0.00 -0.21 -0.04 0.97 0.66 1s5hB1 VAL 147 HG23 -0.02 0.01 -0.25 -0.04 0.95 0.65 1s5hB1 LYS 148 H -0.04 0.69 0.22 -0.55 8.42 8.73 1s5hB1 LYS 148 HA 0.09 0.14 1.16 -0.75 4.32 4.96 1s5hB1 LYS 148 HB2 0.13 -0.05 -0.08 -0.04 1.87 1.82 1s5hB1 LYS 148 HB3 0.10 0.05 0.07 -0.04 1.79 1.96 1s5hB1 LYS 148 HG2 0.08 0.07 -0.21 -0.04 1.46 1.36 1s5hB1 LYS 148 HG3 0.06 -0.06 0.05 -0.04 1.46 1.47 1s5hB1 LYS 148 HD2 0.14 -0.03 -0.05 -0.04 1.69 1.71 1s5hB1 LYS 148 HD3 0.23 0.00 -0.06 -0.04 1.68 1.82 1s5hB1 LYS 148 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.94 1s5hB1 LYS 148 HE3 0.07 0.02 -0.05 -0.04 2.99 2.99 1s5hB1 GLY 149 H 0.01 0.15 0.18 -0.55 8.43 8.23 1s5hB1 GLY 149 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 1s5hB1 GLY 149 HA3 0.03 -0.00 0.39 -0.51 4.01 3.91 1s5hB1 TYR 150 H -0.19 0.37 0.14 -0.55 8.29 8.06 1s5hB1 TYR 150 HA -0.02 0.49 0.86 -0.75 4.56 5.14 1s5hB1 TYR 150 HB2 -0.51 0.09 -0.04 -0.04 3.06 2.56 1s5hB1 TYR 150 HB3 -0.18 -0.06 -0.37 -0.04 2.98 2.34 1s5hB1 TYR 150 HD2 0.03 0.09 -0.49 -0.04 7.15 6.74 1s5hB1 TYR 150 HE2 -0.04 -0.04 -0.27 -0.04 6.85 6.46 1s5hB1 PHE 151 H 0.31 0.62 0.23 -0.55 8.34 8.94 1s5hB1 PHE 151 HA 0.40 -0.11 0.38 -0.75 4.62 4.53 1s5hB1 PHE 151 HB2 0.02 0.13 -0.19 -0.04 3.15 3.07 1s5hB1 PHE 151 HB3 0.09 0.14 -0.02 -0.04 3.06 3.23 1s5hB1 PHE 151 HD2 -0.04 0.03 -0.37 -0.04 7.28 6.86 1s5hB1 PHE 151 HE2 0.01 -0.01 -0.20 -0.04 7.38 7.14 1s5hB1 PHE 151 HZ 0.06 -0.06 -0.13 -0.04 7.32 7.15 1s5hB1 PRO 152 HA -0.90 0.03 0.24 -0.51 4.44 3.30 1s5hB1 PRO 152 HB2 -0.40 -0.01 0.05 -0.04 2.28 1.87 1s5hB1 PRO 152 HB3 -1.10 -0.00 -0.03 -0.04 2.02 0.85 1s5hB1 PRO 152 HG2 -0.12 0.24 -0.18 -0.04 2.03 1.92 1s5hB1 PRO 152 HG3 -0.11 -0.01 -0.06 -0.04 2.03 1.80 1s5hB1 PRO 152 HD2 0.03 0.05 0.31 -0.04 3.68 4.03 1s5hB1 PRO 152 HD3 0.09 0.09 -0.11 -0.04 3.65 3.67 1s5hB1 GLU 153 H -0.21 0.04 0.02 -0.55 8.60 7.90 1s5hB1 GLU 153 HA 0.09 0.06 0.38 -0.75 4.29 4.08 1s5hB1 GLU 153 HB2 -0.22 -0.01 0.02 -0.04 2.09 1.84 1s5hB1 GLU 153 HB3 -0.15 0.04 0.03 -0.04 1.99 1.87 1s5hB1 GLU 153 HG2 -1.22 -0.04 -0.09 -0.04 2.34 0.96 1s5hB1 GLU 153 HG3 -0.71 0.01 -0.03 -0.04 2.34 1.57 1s5hB1 PRO 154 HA -0.02 -0.01 0.32 -0.51 4.44 4.22 1s5hB1 PRO 154 HB2 -0.06 0.08 0.12 -0.04 2.28 2.38 1s5hB1 PRO 154 HB3 -0.07 -0.01 0.04 -0.04 2.02 1.95 1s5hB1 PRO 154 HG2 -0.07 0.00 -0.21 -0.04 2.03 1.71 1s5hB1 PRO 154 HG3 -0.06 0.08 -0.02 -0.04 2.03 1.99 1s5hB1 PRO 154 HD2 -0.09 0.01 0.24 -0.04 3.68 3.80 1s5hB1 PRO 154 HD3 -0.07 0.13 -0.16 -0.04 3.65 3.50 1s5hB1 VAL 155 H -0.09 0.28 0.20 -0.55 8.24 8.08 1s5hB1 VAL 155 HA -0.11 0.34 0.90 -0.75 4.13 4.50 1s5hB1 VAL 155 HB -0.24 0.03 -0.06 -0.04 2.12 1.80 1s5hB1 VAL 155 HG13 -0.82 -0.02 -0.24 -0.04 0.97 -0.15 1s5hB1 VAL 155 HG23 -0.19 -0.04 -0.14 -0.04 0.95 0.55 1s5hB1 THR 156 H -0.09 0.51 0.29 -0.55 8.28 8.43 1s5hB1 THR 156 HA -0.06 0.17 0.96 -0.75 4.39 4.71 1s5hB1 THR 156 HB -0.06 -0.06 0.16 -0.04 4.32 4.31 1s5hB1 THR 156 HG23 -0.05 0.00 -0.16 -0.04 1.22 0.98 1s5hB1 VAL 157 H -0.06 0.21 0.11 -0.55 8.24 7.94 1s5hB1 VAL 157 HA -0.19 0.39 1.08 -0.75 4.13 4.66 1s5hB1 VAL 157 HB -0.05 -0.02 0.06 -0.04 2.12 2.08 1s5hB1 VAL 157 HG13 -0.35 -0.00 -0.20 -0.04 0.97 0.38 1s5hB1 VAL 157 HG23 -0.07 0.00 -0.21 -0.04 0.95 0.63 1s5hB1 THR 158 H -0.29 0.57 0.36 -0.55 8.28 8.37 1s5hB1 THR 158 HA -0.08 0.26 0.90 -0.75 4.39 4.72 1s5hB1 THR 158 HB -0.04 -0.07 -0.01 -0.04 4.32 4.16 1s5hB1 THR 158 HG23 -0.05 0.04 -0.24 -0.04 1.22 0.92 1s5hB1 TRP 159 H 0.13 0.32 0.15 -0.55 7.97 8.02 1s5hB1 TRP 159 HA -0.01 0.30 1.12 -0.75 4.62 5.27 1s5hB1 TRP 159 HB2 -0.03 0.30 0.12 -0.04 3.23 3.58 1s5hB1 TRP 159 HB3 -0.03 -0.02 -0.03 -0.04 3.23 3.12 1s5hB1 TRP 159 HD1 -0.05 0.06 -0.19 -0.04 7.22 7.00 1s5hB1 TRP 159 HE1 -0.04 -0.01 -0.32 -0.04 10.20 9.79 1s5hB1 TRP 159 HE3 -0.03 -0.04 -0.29 -0.04 7.59 7.19 1s5hB1 TRP 159 HZ2 -0.01 0.02 -0.30 -0.04 7.44 7.11 1s5hB1 TRP 159 HZ3 -0.03 0.01 -0.31 -0.04 7.13 6.76 1s5hB1 TRP 159 HH2 -0.02 -0.01 -0.46 -0.04 7.19 6.66 1s5hB1 ASN 160 H 0.14 0.77 0.30 -0.55 8.53 9.20 1s5hB1 ASN 160 HA 0.08 0.04 0.32 -0.75 4.76 4.45 1s5hB1 ASN 160 HB2 0.13 0.06 -0.18 -0.04 2.88 2.85 1s5hB1 ASN 160 HB3 0.08 0.03 0.18 -0.04 2.79 3.03 1s5hB1 ASN 160 HD21 0.11 0.46 0.13 -0.04 7.03 7.69 1s5hB1 ASN 160 HD22 0.09 -0.04 -0.04 -0.04 7.74 7.71 1s5hB1 SER 161 H -0.01 0.12 -0.24 -0.55 8.46 7.78 1s5hB1 SER 161 HA -0.03 0.03 0.15 -0.75 4.49 3.89 1s5hB1 SER 161 HB2 0.01 0.16 -0.19 -0.04 3.95 3.90 1s5hB1 SER 161 HB3 -0.00 0.04 0.14 -0.04 3.93 4.06 1s5hB1 GLY 162 H 0.03 0.16 -0.69 -0.55 8.43 7.39 1s5hB1 GLY 162 HA2 0.03 -0.04 0.26 -0.51 4.01 3.75 1s5hB1 GLY 162 HA3 0.01 0.18 0.63 -0.51 4.01 4.32 1s5hB1 SER 163 H 0.04 0.54 -0.26 -0.55 8.46 8.23 1s5hB1 SER 163 HA 0.03 0.05 0.44 -0.75 4.49 4.26 1s5hB1 SER 163 HB2 0.03 -0.07 0.12 -0.04 3.95 3.99 1s5hB1 SER 163 HB3 0.03 -0.01 0.08 -0.04 3.93 3.99 1s5hB1 LEU 164 H 0.09 0.36 -0.34 -0.55 8.37 7.94 1s5hB1 LEU 164 HA 0.04 0.10 0.83 -0.75 4.35 4.56 1s5hB1 LEU 164 HB2 0.10 -0.02 -0.14 -0.04 1.64 1.54 1s5hB1 LEU 164 HB3 0.20 -0.08 0.01 -0.04 1.64 1.73 1s5hB1 LEU 164 HG -0.05 0.08 -0.17 -0.04 1.64 1.46 1s5hB1 LEU 164 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.88 1s5hB1 LEU 164 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 1s5hB1 SER 165 H 0.02 0.10 0.06 -0.55 8.46 8.08 1s5hB1 SER 165 HA 0.06 0.19 0.90 -0.75 4.49 4.88 1s5hB1 SER 166 H -0.02 0.01 0.13 -0.55 8.46 8.04 1s5hB1 SER 166 HA -0.05 0.06 0.61 -0.75 4.49 4.36 1s5hB1 GLY 167 H -0.10 0.11 0.21 -0.55 8.43 8.10 1s5hB1 GLY 167 HA2 -0.20 -0.02 0.32 -0.51 4.01 3.61 1s5hB1 GLY 167 HA3 -0.19 0.20 0.62 -0.51 4.01 4.13 1s5hB1 VAL 168 H -0.18 0.15 0.00 -0.55 8.24 7.65 1s5hB1 VAL 168 HA -0.35 0.52 1.23 -0.75 4.13 4.77 1s5hB1 VAL 168 HB -0.02 0.08 0.09 -0.04 2.12 2.24 1s5hB1 VAL 168 HG13 0.21 -0.02 -0.23 -0.04 0.97 0.90 1s5hB1 VAL 168 HG23 -0.17 0.01 -0.35 -0.04 0.95 0.40 1s5hB1 HIS 169 H -0.21 0.63 0.35 -0.55 8.41 8.63 1s5hB1 HIS 169 HA -0.16 0.20 0.96 -0.75 4.63 4.87 1s5hB1 HIS 169 HB2 -0.44 -0.07 0.09 -0.04 3.26 2.80 1s5hB1 HIS 169 HB3 -0.59 0.02 -0.03 -0.04 3.20 2.56 1s5hB1 HIS 169 HD2 -0.03 -0.01 -0.09 -0.04 6.97 6.80 1s5hB1 HIS 169 HE1 -0.06 -0.02 -0.10 -0.04 7.75 7.52 1s5hB1 THR 170 H -0.07 0.27 0.10 -0.55 8.28 8.04 1s5hB1 THR 170 HA 0.07 0.14 1.12 -0.75 4.39 4.96 1s5hB1 THR 170 HB 0.02 -0.01 0.18 -0.04 4.32 4.47 1s5hB1 THR 170 HG23 0.07 0.02 -0.09 -0.04 1.22 1.17 1s5hB1 PHE 171 H 0.19 0.45 0.23 -0.55 8.34 8.66 1s5hB1 PHE 171 HA 0.04 0.06 0.53 -0.75 4.62 4.50 1s5hB1 PHE 171 HB2 0.06 -0.10 0.17 -0.04 3.15 3.24 1s5hB1 PHE 171 HB3 0.04 0.09 0.11 -0.04 3.06 3.25 1s5hB1 PHE 171 HD2 0.05 0.15 0.01 -0.04 7.28 7.45 1s5hB1 PHE 171 HE2 0.02 -0.01 -0.09 -0.04 7.38 7.26 1s5hB1 PHE 171 HZ 0.04 -0.02 -0.07 -0.04 7.32 7.23 1s5hB1 PRO 172 HA 0.07 -0.00 0.51 -0.51 4.44 4.51 1s5hB1 PRO 172 HB2 0.09 0.04 0.09 -0.04 2.28 2.45 1s5hB1 PRO 172 HB3 0.05 0.00 0.14 -0.04 2.02 2.17 1s5hB1 PRO 172 HG2 0.07 0.01 0.12 -0.04 2.03 2.18 1s5hB1 PRO 172 HG3 0.05 0.06 0.13 -0.04 2.03 2.22 1s5hB1 PRO 172 HD2 0.20 0.07 0.24 -0.04 3.68 4.15 1s5hB1 PRO 172 HD3 0.09 0.13 0.27 -0.04 3.65 4.10 1s5hB1 ALA 173 H 0.06 0.02 0.16 -0.55 8.40 8.10 1s5hB1 ALA 173 HA 0.13 0.22 0.39 -0.75 4.34 4.32 1s5hB1 ALA 173 HB3 0.06 -0.04 -0.00 -0.04 1.41 1.39 1s5hB1 VAL 174 H 0.12 0.34 0.36 -0.55 8.24 8.51 1s5hB1 VAL 174 HA 0.10 0.13 0.91 -0.75 4.13 4.53 1s5hB1 VAL 174 HB 0.05 0.03 0.17 -0.04 2.12 2.33 1s5hB1 VAL 174 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.79 1s5hB1 VAL 174 HG23 0.05 0.03 -0.08 -0.04 0.95 0.90 1s5hB1 LEU 175 H 0.09 0.17 0.13 -0.55 8.37 8.21 1s5hB1 LEU 175 HA -0.20 0.28 0.84 -0.75 4.35 4.51 1s5hB1 LEU 175 HB2 0.02 0.00 -0.05 -0.04 1.64 1.57 1s5hB1 LEU 175 HB3 0.02 0.00 0.11 -0.04 1.64 1.73 1s5hB1 LEU 175 HG -0.15 -0.07 -0.31 -0.04 1.64 1.07 1s5hB1 LEU 175 HD13 -0.75 0.02 -0.20 -0.04 0.93 -0.04 1s5hB1 LEU 175 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1s5hB1 GLN 176 H -0.17 0.63 0.18 -0.55 8.47 8.56 1s5hB1 GLN 176 HA -0.06 0.02 0.68 -0.75 4.36 4.24 1s5hB1 GLN 176 HB2 -0.03 0.07 -0.19 -0.04 2.15 1.96 1s5hB1 GLN 176 HB3 -0.05 0.06 0.04 -0.04 2.02 2.03 1s5hB1 GLN 176 HG2 -0.04 0.02 -0.19 -0.04 2.40 2.15 1s5hB1 GLN 176 HG3 -0.04 -0.05 0.01 -0.04 2.39 2.27 1s5hB1 GLN 176 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.86 1s5hB1 GLN 176 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.59 1s5hB1 SER 177 H -0.08 0.13 0.10 -0.55 8.46 8.07 1s5hB1 SER 177 HA -0.09 0.00 0.35 -0.75 4.49 4.00 1s5hB1 ASP 178 H -0.16 0.02 -0.05 -0.55 8.40 7.66 1s5hB1 ASP 178 HA -0.32 -0.05 0.23 -0.75 4.63 3.74 1s5hB1 LEU 179 H -0.21 0.05 -0.53 -0.55 8.37 7.13 1s5hB1 LEU 179 HA -0.06 0.27 0.66 -0.75 4.35 4.45 1s5hB1 LEU 179 HB2 -0.09 0.08 -0.02 -0.04 1.64 1.57 1s5hB1 LEU 179 HB3 -0.07 -0.10 -0.05 -0.04 1.64 1.39 1s5hB1 LEU 179 HG -0.10 0.06 -0.39 -0.04 1.64 1.17 1s5hB1 LEU 179 HD13 -0.03 -0.03 -0.04 -0.04 0.93 0.80 1s5hB1 LEU 179 HD23 0.01 0.05 -0.21 -0.04 0.89 0.70 1s5hB1 TYR 180 H -0.20 0.98 0.32 -0.55 8.29 8.84 1s5hB1 TYR 180 HA -0.19 0.31 0.92 -0.75 4.56 4.85 1s5hB1 TYR 180 HB2 -1.53 0.08 -0.06 -0.04 3.06 1.51 1s5hB1 TYR 180 HB3 -0.59 -0.07 -0.07 -0.04 2.98 2.22 1s5hB1 TYR 180 HD2 -0.09 0.08 -0.30 -0.04 7.15 6.80 1s5hB1 TYR 180 HE2 -0.13 -0.04 -0.11 -0.04 6.85 6.54 1s5hB1 THR 181 H 0.03 0.23 0.34 -0.55 8.28 8.33 1s5hB1 THR 181 HA 0.07 0.36 0.93 -0.75 4.39 4.99 1s5hB1 THR 181 HB 0.03 0.00 0.09 -0.04 4.32 4.40 1s5hB1 THR 181 HG23 0.07 0.00 -0.15 -0.04 1.22 1.10 1s5hB1 LEU 182 H 0.19 0.72 0.35 -0.55 8.37 9.08 1s5hB1 LEU 182 HA 0.13 0.15 0.62 -0.75 4.35 4.50 1s5hB1 LEU 182 HB2 0.19 0.22 0.00 -0.04 1.64 2.02 1s5hB1 LEU 182 HB3 0.18 -0.09 -0.23 -0.04 1.64 1.45 1s5hB1 LEU 182 HG 0.27 -0.03 -0.08 -0.04 1.64 1.76 1s5hB1 LEU 182 HD13 0.12 -0.00 -0.47 -0.04 0.93 0.53 1s5hB1 LEU 182 HD23 0.13 0.02 -0.09 -0.04 0.89 0.91 1s5hB1 SER 183 H 0.24 0.27 0.21 -0.55 8.46 8.63 1s5hB1 SER 183 HA 0.17 0.28 1.10 -0.75 4.49 5.29 1s5hB1 SER 183 HB2 0.11 -0.05 0.02 -0.04 3.95 4.00 1s5hB1 SER 183 HB3 0.19 0.06 -0.04 -0.04 3.93 4.10 1s5hB1 SER 184 H 0.26 0.50 0.37 -0.55 8.46 9.05 1s5hB1 SER 184 HA 0.25 0.21 1.19 -0.75 4.49 5.39 1s5hB1 SER 184 HB2 0.18 -0.03 -0.04 -0.04 3.95 4.02 1s5hB1 SER 184 HB3 0.38 -0.05 0.05 -0.04 3.93 4.26 1s5hB1 SER 185 H 0.14 1.00 0.47 -0.55 8.46 9.52 1s5hB1 SER 185 HA -0.00 0.27 1.16 -0.75 4.49 5.16 1s5hB1 SER 185 HB2 0.26 -0.02 -0.03 -0.04 3.95 4.12 1s5hB1 SER 185 HB3 0.16 -0.04 0.16 -0.04 3.93 4.18 1s5hB1 VAL 186 H -0.46 0.78 0.38 -0.55 8.24 8.40 1s5hB1 VAL 186 HA -0.57 0.44 0.99 -0.75 4.13 4.24 1s5hB1 VAL 186 HB -2.25 -0.03 -0.22 -0.04 2.12 -0.43 1s5hB1 VAL 186 HG13 -1.28 -0.02 -0.18 -0.04 0.97 -0.55 1s5hB1 VAL 186 HG23 -0.59 0.00 -0.21 -0.04 0.95 0.11 1s5hB1 THR 187 H -0.33 0.47 0.27 -0.55 8.28 8.14 1s5hB1 THR 187 HA -0.24 0.30 1.16 -0.75 4.39 4.86 1s5hB1 THR 187 HB -0.17 -0.04 0.15 -0.04 4.32 4.22 1s5hB1 THR 187 HG23 -0.09 -0.02 -0.23 -0.04 1.22 0.84 1s5hB1 VAL 188 H -0.17 0.51 0.29 -0.55 8.24 8.32 1s5hB1 VAL 188 HA -0.08 0.20 0.87 -0.75 4.13 4.36 1s5hB1 VAL 188 HB -0.03 0.02 0.08 -0.04 2.12 2.15 1s5hB1 VAL 188 HG13 -0.14 -0.00 -0.25 -0.04 0.97 0.54 1s5hB1 VAL 188 HG23 -0.08 0.03 -0.19 -0.04 0.95 0.67 1s5hB1 PRO 189 HA -0.00 0.23 0.72 -0.51 4.44 4.88 1s5hB1 PRO 189 HB2 0.02 -0.09 0.16 -0.04 2.28 2.33 1s5hB1 PRO 189 HB3 0.01 0.08 0.19 -0.04 2.02 2.26 1s5hB1 PRO 189 HG2 0.00 0.05 0.12 -0.04 2.03 2.16 1s5hB1 PRO 189 HG3 -0.01 0.06 0.11 -0.04 2.03 2.15 1s5hB1 PRO 189 HD2 -0.00 0.11 0.22 -0.04 3.68 3.96 1s5hB1 PRO 189 HD3 -0.03 0.17 0.23 -0.04 3.65 3.98 1s5hB1 SER 190 H 0.02 0.39 -0.04 -0.55 8.46 8.29 1s5hB1 SER 190 HA 0.10 0.06 0.29 -0.75 4.49 4.19 1s5hB1 SER 190 HB2 0.08 0.02 -0.05 -0.04 3.95 3.96 1s5hB1 SER 190 HB3 0.04 -0.02 -0.29 -0.04 3.93 3.62 1s5hB1 SER 191 H 0.04 0.04 -0.33 -0.55 8.46 7.66 1s5hB1 SER 191 HA 0.04 0.13 0.41 -0.75 4.49 4.32 1s5hB1 SER 191 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 1s5hB1 SER 191 HB3 0.02 -0.02 0.06 -0.04 3.93 3.96 1s5hB1 SER 192 H 0.07 0.45 -0.32 -0.55 8.46 8.11 1s5hB1 SER 192 HA 0.06 0.07 0.56 -0.75 4.49 4.42 1s5hB1 SER 192 HB2 0.07 -0.04 0.10 -0.04 3.95 4.03 1s5hB1 SER 192 HB3 0.05 -0.09 0.07 -0.04 3.93 3.91 1s5hB1 TRP 193 H 0.23 0.38 -0.24 -0.55 7.97 7.79 1s5hB1 TRP 193 HA 0.00 0.17 0.86 -0.75 4.62 4.90 1s5hB1 TRP 193 HB2 -0.01 -0.00 -0.13 -0.04 3.23 3.04 1s5hB1 TRP 193 HB3 -0.01 0.00 -0.00 -0.04 3.23 3.18 1s5hB1 TRP 193 HD1 0.02 0.11 0.02 -0.04 7.22 7.33 1s5hB1 TRP 193 HE1 0.04 0.50 0.16 -0.04 10.20 10.87 1s5hB1 TRP 193 HE3 -0.01 0.01 -0.17 -0.04 7.59 7.38 1s5hB1 TRP 193 HZ2 0.03 -0.07 -0.56 -0.04 7.44 6.80 1s5hB1 TRP 193 HZ3 0.00 -0.00 -0.05 -0.04 7.13 7.04 1s5hB1 TRP 193 HH2 0.02 -0.06 -0.13 -0.04 7.19 6.98 1s5hB1 PRO 194 HA -0.78 0.14 0.28 -0.51 4.44 3.57 1s5hB1 PRO 194 HB2 -0.55 0.02 0.10 -0.04 2.28 1.81 1s5hB1 PRO 194 HB3 -1.80 0.03 0.11 -0.04 2.02 0.31 1s5hB1 PRO 194 HG2 -0.37 0.02 -0.06 -0.04 2.03 1.58 1s5hB1 PRO 194 HG3 -0.60 0.01 0.06 -0.04 2.03 1.46 1s5hB1 PRO 194 HD2 -0.31 0.10 0.35 -0.04 3.68 3.77 1s5hB1 PRO 194 HD3 -0.81 0.09 0.07 -0.04 3.65 2.96 1s5hB1 SER 195 H -0.09 0.15 -0.35 -0.55 8.46 7.62 1s5hB1 SER 195 HA -0.06 -0.01 0.32 -0.75 4.49 3.98 1s5hB1 SER 195 HB2 0.00 0.08 0.01 -0.04 3.95 4.01 1s5hB1 SER 195 HB3 -0.01 -0.06 -0.02 -0.04 3.93 3.80 1s5hB1 GLU 196 H 0.06 0.80 0.07 -0.55 8.60 8.98 1s5hB1 GLU 196 HA 0.05 0.01 0.79 -0.75 4.29 4.38 1s5hB1 GLU 196 HB2 0.09 0.08 0.15 -0.04 2.09 2.37 1s5hB1 GLU 196 HB3 0.06 -0.05 0.06 -0.04 1.99 2.03 1s5hB1 GLU 196 HG2 0.03 -0.02 -0.06 -0.04 2.34 2.26 1s5hB1 GLU 196 HG3 0.04 0.01 0.05 -0.04 2.34 2.39 1s5hB1 THR 197 H 0.07 0.06 0.11 -0.55 8.28 7.98 1s5hB1 THR 197 HA 0.18 0.13 0.35 -0.75 4.39 4.29 1s5hB1 THR 197 HB 0.07 0.06 0.10 -0.04 4.32 4.51 1s5hB1 THR 197 HG23 0.08 -0.02 -0.05 -0.04 1.22 1.18 1s5hB1 VAL 198 H 0.28 0.26 0.17 -0.55 8.24 8.39 1s5hB1 VAL 198 HA 0.20 0.11 0.80 -0.75 4.13 4.48 1s5hB1 VAL 198 HB 0.18 0.05 0.16 -0.04 2.12 2.47 1s5hB1 VAL 198 HG13 0.09 -0.02 -0.19 -0.04 0.97 0.82 1s5hB1 VAL 198 HG23 0.08 0.05 -0.21 -0.04 0.95 0.84 1s5hB1 THR 199 H 0.24 0.15 0.16 -0.55 8.28 8.28 1s5hB1 THR 199 HA 0.16 0.31 1.04 -0.75 4.39 5.15 1s5hB1 THR 199 HB 0.05 -0.10 -0.03 -0.04 4.32 4.20 1s5hB1 THR 199 HG23 0.00 0.04 -0.39 -0.04 1.22 0.83 1s5hB1 CYS 200 H -0.13 0.63 0.26 -0.55 8.50 8.71 1s5hB1 CYS 200 HA -1.01 0.27 1.08 -0.75 4.58 4.17 1s5hB1 CYS 200 HB2 -1.37 0.05 -0.04 -0.04 2.97 1.56 1s5hB1 CYS 200 HB3 -1.65 -0.01 -0.08 -0.04 2.97 1.19 1s5hB1 ASN 201 H -0.46 0.68 0.30 -0.55 8.53 8.51 1s5hB1 ASN 201 HA -0.16 0.25 0.92 -0.75 4.76 5.02 1s5hB1 ASN 201 HB2 -0.15 -0.05 0.07 -0.04 2.88 2.70 1s5hB1 ASN 201 HB3 -0.11 0.07 -0.06 -0.04 2.79 2.65 1s5hB1 ASN 201 HD21 -0.05 -0.08 -0.23 -0.04 7.03 6.63 1s5hB1 ASN 201 HD22 -0.08 0.13 -0.24 -0.04 7.74 7.50 1s5hB1 VAL 202 H -0.14 0.77 0.26 -0.55 8.24 8.58 1s5hB1 VAL 202 HA -0.16 0.29 1.09 -0.75 4.13 4.59 1s5hB1 VAL 202 HB -0.13 0.00 0.06 -0.04 2.12 2.01 1s5hB1 VAL 202 HG13 -0.15 -0.01 -0.31 -0.04 0.97 0.46 1s5hB1 VAL 202 HG23 -0.18 -0.01 -0.31 -0.04 0.95 0.41 1s5hB1 ALA 203 H -0.10 0.54 0.30 -0.55 8.40 8.59 1s5hB1 ALA 203 HA -0.05 0.25 1.10 -0.75 4.34 4.89 1s5hB1 ALA 203 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.36 1s5hB1 HIS 204 H 0.01 0.89 0.25 -0.55 8.41 9.02 1s5hB1 HIS 204 HA -0.15 0.30 0.95 -0.75 4.63 4.97 1s5hB1 HIS 204 HB2 -0.17 0.03 -0.06 -0.04 3.26 3.02 1s5hB1 HIS 204 HB3 -0.07 -0.05 0.20 -0.04 3.20 3.23 1s5hB1 HIS 204 HD2 -0.26 0.20 -0.06 -0.04 6.97 6.80 1s5hB1 HIS 204 HE1 0.10 0.11 -0.25 -0.04 7.75 7.66 1s5hB1 PRO 205 HA -0.10 0.01 0.41 -0.51 4.44 4.25 1s5hB1 PRO 205 HB2 -0.10 -0.04 0.00 -0.04 2.28 2.10 1s5hB1 PRO 205 HB3 -0.08 0.01 0.11 -0.04 2.02 2.02 1s5hB1 PRO 205 HG2 -0.17 0.12 -0.05 -0.04 2.03 1.90 1s5hB1 PRO 205 HG3 -0.09 0.06 -0.06 -0.04 2.03 1.90 1s5hB1 PRO 205 HD2 -0.11 0.38 0.11 -0.04 3.68 4.01 1s5hB1 PRO 205 HD3 -0.08 0.05 -0.14 -0.04 3.65 3.44 1s5hB1 ALA 206 H -0.52 0.24 -0.37 -0.55 8.40 7.20 1s5hB1 ALA 206 HA -0.15 0.05 0.30 -0.75 4.34 3.79 1s5hB1 ALA 206 HB3 -0.34 0.04 -0.05 -0.04 1.41 1.02 1s5hB1 SER 207 H -0.28 0.47 -0.25 -0.55 8.46 7.86 1s5hB1 SER 207 HA 0.01 0.21 0.89 -0.75 4.49 4.84 1s5hB1 SER 207 HB2 0.11 -0.00 0.11 -0.04 3.95 4.12 1s5hB1 SER 207 HB3 0.20 0.00 -0.15 -0.04 3.93 3.94 1s5hB1 SER 208 H -0.08 0.34 -0.16 -0.55 8.46 8.02 1s5hB1 SER 208 HA -0.03 -0.03 0.28 -0.75 4.49 3.95 1s5hB1 SER 208 HB2 -0.00 0.15 -0.09 -0.04 3.95 3.96 1s5hB1 SER 208 HB3 -0.01 -0.06 0.19 -0.04 3.93 4.01 1s5hB1 THR 209 H 0.01 0.23 -0.23 -0.55 8.28 7.74 1s5hB1 THR 209 HA 0.00 0.23 1.03 -0.75 4.39 4.89 1s5hB1 THR 209 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 1s5hB1 THR 209 HG23 0.04 0.05 -0.17 -0.04 1.22 1.11 1s5hB1 LYS 210 H -0.02 0.29 0.08 -0.55 8.42 8.21 1s5hB1 LYS 210 HA -0.04 0.35 0.92 -0.75 4.32 4.80 1s5hB1 LYS 210 HB2 -0.03 -0.03 -0.17 -0.04 1.87 1.60 1s5hB1 LYS 210 HB3 -0.03 -0.01 0.09 -0.04 1.79 1.80 1s5hB1 LYS 210 HG2 -0.05 -0.01 -0.29 -0.04 1.46 1.06 1s5hB1 LYS 210 HG3 -0.06 0.01 -0.27 -0.04 1.46 1.10 1s5hB1 LYS 210 HD2 -0.04 -0.00 -0.10 -0.04 1.69 1.50 1s5hB1 LYS 210 HD3 -0.03 -0.00 -0.09 -0.04 1.68 1.51 1s5hB1 LYS 210 HE2 -0.05 -0.04 -0.16 -0.04 2.99 2.70 1s5hB1 LYS 210 HE3 -0.06 0.01 -0.17 -0.04 2.99 2.74 1s5hB1 VAL 211 H -0.06 0.57 0.26 -0.55 8.24 8.45 1s5hB1 VAL 211 HA -0.04 0.17 1.07 -0.75 4.13 4.59 1s5hB1 VAL 211 HB -0.04 0.06 0.13 -0.04 2.12 2.23 1s5hB1 VAL 211 HG13 -0.03 0.00 -0.11 -0.04 0.97 0.79 1s5hB1 VAL 211 HG23 -0.08 0.02 -0.05 -0.04 0.95 0.80 1s5hB1 ASP 212 H -0.03 0.16 0.22 -0.55 8.40 8.20 1s5hB1 ASP 212 HA -0.09 0.31 1.04 -0.75 4.63 5.14 1s5hB1 ASP 212 HB2 -0.02 -0.00 0.06 -0.04 2.71 2.71 1s5hB1 ASP 212 HB3 -0.03 -0.06 -0.01 -0.04 2.70 2.56 1s5hB1 LYS 213 H -0.06 0.30 0.14 -0.55 8.42 8.24 1s5hB1 LYS 213 HA 0.02 0.09 0.65 -0.75 4.32 4.32 1s5hB1 LYS 213 HB2 -0.02 0.14 -0.14 -0.04 1.87 1.81 1s5hB1 LYS 213 HB3 -0.05 -0.06 -0.01 -0.04 1.79 1.63 1s5hB1 LYS 213 HG2 0.05 -0.02 -0.29 -0.04 1.46 1.16 1s5hB1 LYS 213 HG3 0.07 -0.04 -0.32 -0.04 1.46 1.13 1s5hB1 LYS 213 HD2 0.09 -0.01 0.04 -0.04 1.69 1.78 1s5hB1 LYS 213 HD3 0.06 -0.07 0.11 -0.04 1.68 1.74 1s5hB1 LYS 213 HE2 0.02 0.04 0.16 -0.04 2.99 3.17 1s5hB1 LYS 213 HE3 0.06 0.23 0.15 -0.04 2.99 3.39 1s5hB1 LYS 214 H 0.06 0.15 0.12 -0.55 8.42 8.20 1s5hB1 LYS 214 HA 0.12 0.06 0.69 -0.75 4.32 4.45 1s5hB1 LYS 214 HB2 0.07 -0.05 0.07 -0.04 1.87 1.92 1s5hB1 LYS 214 HB3 0.08 0.01 0.10 -0.04 1.79 1.94 1s5hB1 LYS 214 HG2 0.15 0.08 -0.26 -0.04 1.46 1.39 1s5hB1 LYS 214 HG3 0.13 -0.04 -0.03 -0.04 1.46 1.48 1s5hB1 LYS 214 HD2 0.06 -0.04 -0.03 -0.04 1.69 1.64 1s5hB1 LYS 214 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.65 1s5hB1 LYS 214 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.95 1s5hB1 LYS 214 HE3 0.06 0.05 -0.07 -0.04 2.99 2.99 1s5hB1 ILE 215 H 0.24 0.68 0.40 -0.55 8.25 9.02 1s5hB1 ILE 215 HA 0.21 0.11 0.87 -0.75 4.18 4.62 1s5hB1 ILE 215 HB 0.20 0.00 0.20 -0.04 1.89 2.25 1s5hB1 ILE 215 HG12 0.32 0.01 -0.01 -0.04 1.49 1.78 1s5hB1 ILE 215 HG13 0.30 -0.03 -0.05 -0.04 1.21 1.39 1s5hB1 ILE 215 HG23 0.08 -0.02 -0.15 -0.04 0.93 0.80 1s5hB1 ILE 215 HD13 0.20 -0.02 -0.10 -0.04 0.88 0.91 1s5hB1 VAL 216 H 0.24 0.21 0.12 -0.55 8.24 8.27 1s5hB1 VAL 216 HA 0.25 0.22 0.96 -0.75 4.13 4.81 1s5hB1 VAL 216 HB 0.02 0.06 0.04 -0.04 2.12 2.21 1s5hB1 VAL 216 HG13 0.09 -0.02 -0.21 -0.04 0.97 0.79 1s5hB1 VAL 216 HG23 0.10 0.02 -0.04 -0.04 0.95 0.98 1s5hB1 PRO 217 HA 0.32 0.02 0.37 -0.51 4.44 4.64 1s5hB1 PRO 217 HB2 -0.12 0.00 -0.06 -0.04 2.28 2.06 1s5hB1 PRO 217 HB3 -0.11 0.07 0.04 -0.04 2.02 1.98 1s5hB1 PRO 217 HG2 -0.58 0.04 0.06 -0.04 2.03 1.51 1s5hB1 PRO 217 HG3 -1.42 0.06 0.04 -0.04 2.03 0.66 1s5hB1 PRO 217 HD2 -0.24 0.09 0.16 -0.04 3.68 3.65 1s5hB1 PRO 217 HD3 -0.59 0.16 0.22 -0.04 3.65 3.40 1s5hB1 ARG 218 H 0.15 0.18 0.12 -0.55 8.46 8.36 1s5hB1 ARG 218 HA 0.07 0.05 0.57 -0.75 4.34 4.28 1s5hB1 ARG 218 HB2 0.07 0.03 0.14 -0.04 1.90 2.11 1s5hB1 ARG 218 HB3 0.05 -0.08 0.01 -0.04 1.80 1.75 1s5hB1 ARG 218 HG2 0.08 -0.03 0.02 -0.04 1.67 1.70 1s5hB1 ARG 218 HG3 0.12 0.01 -0.01 -0.04 1.67 1.75 1s5hB1 ARG 218 HD2 0.06 0.12 -0.09 -0.04 3.22 3.27 1s5hB1 ARG 218 HD3 0.07 0.11 -0.02 -0.04 3.22 3.34 1s5hB1 ASP 219 H 0.03 0.12 0.09 -0.55 8.40 8.10 1s5hB1 ASP 219 HA 0.01 0.05 0.17 -0.75 4.63 4.11