============================================================================= 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 5 0.840 -36.389 0.031 -39.591 -99.200 -91.000 PHE 16 1.000 -25.635 -0.203 -31.207 -99.200 -91.000 TRP 27 1.040 -26.502 -5.040 -31.366 -99.200 -91.000 TRP6 27 1.020 -24.225 -5.140 -30.721 -99.200 -91.000 HIS 28 0.900 -32.797 -2.870 -28.647 -99.200 -91.000 HIS 30 0.900 -26.388 -6.400 -20.417 -99.200 -91.000 PHE 35 1.000 -23.459 3.062 -27.948 -99.200 -91.000 TYR 40 0.840 -23.602 8.675 -29.555 -99.200 -91.000 PHE 45 1.000 -29.007 -4.649 -39.509 -99.200 -91.000 PHE 59 1.000 -27.492 -15.353 -45.823 -99.200 -91.000 PHE 90 1.000 -15.515 -10.594 -43.355 -99.200 -91.000 PHE 121 1.000 -10.233 -27.801 -34.563 -99.200 -91.000 PHE 122 1.000 -17.369 -20.774 -35.078 -99.200 -91.000 TYR 130 0.840 -27.295 -27.140 -41.572 -99.200 -91.000 TYR 140 0.840 -21.498 -31.749 -25.023 -99.200 -91.000 PHE 150 1.000 -21.099 -15.990 -20.879 -99.200 -91.000 TRP 164 1.040 -23.390 -15.321 -17.620 -99.200 -91.000 TRP6 164 1.020 -24.325 -13.476 -18.835 -99.200 -91.000 PHE 168 1.000 -26.075 -20.042 -22.030 -99.200 -91.000 TRP 171 1.040 -31.073 -13.747 -24.617 -99.200 -91.000 TRP6 171 1.020 -31.004 -12.104 -26.339 -99.200 -91.000 TYR 195 0.840 -10.498 -5.490 -43.523 -99.200 -91.000 PHE 207 1.000 -15.373 -8.554 -26.471 -99.200 -91.000 TYR 216 0.840 -3.742 -14.281 -32.719 -99.200 -91.000 TYR 230 0.840 -6.397 -5.163 -29.307 -99.200 -91.000 HIS 238 0.900 -16.963 -14.593 -30.037 -99.200 -91.000 PHE 241 1.000 -22.011 -8.501 -27.412 -99.200 -91.000 PHE 242 1.000 -26.167 -9.924 -23.746 -99.200 -91.000 PHE 255 1.000 -13.640 5.365 -32.019 -99.200 -91.000 PHE 256 1.000 -19.138 5.019 -31.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hysB1 ILE 2 HA 0.01 -0.11 0.20 -0.75 4.18 3.53 3hysB1 ILE 2 HB 0.01 0.01 -0.01 -0.04 1.89 1.86 3hysB1 ILE 2 HG12 -0.00 -0.04 -0.00 -0.04 1.49 1.41 3hysB1 ILE 2 HG13 0.01 0.10 -0.42 -0.04 1.21 0.86 3hysB1 ILE 2 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 3hysB1 ILE 2 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.75 3hysB1 ASN 3 H 0.02 0.04 0.07 -0.55 8.53 8.12 3hysB1 ASN 3 HA 0.03 0.11 0.48 -0.75 4.76 4.63 3hysB1 ASN 3 HB2 0.05 -0.06 -0.07 -0.04 2.88 2.76 3hysB1 ASN 3 HB3 0.08 0.06 0.03 -0.04 2.79 2.92 3hysB1 ASN 3 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 3hysB1 ASN 3 HD22 0.02 0.07 -0.09 -0.04 7.74 7.70 3hysB1 LEU 4 H 0.08 0.22 0.16 -0.55 8.37 8.28 3hysB1 LEU 4 HA 0.09 0.09 0.83 -0.75 4.35 4.61 3hysB1 LEU 4 HB2 0.10 0.00 0.09 -0.04 1.64 1.79 3hysB1 LEU 4 HB3 0.26 0.04 -0.02 -0.04 1.64 1.88 3hysB1 LEU 4 HG 0.15 0.37 0.03 -0.04 1.64 2.14 3hysB1 LEU 4 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 3hysB1 LEU 4 HD23 0.13 -0.03 -0.06 -0.04 0.89 0.89 3hysB1 ALA 5 H 0.10 0.08 0.13 -0.55 8.40 8.17 3hysB1 ALA 5 HA 0.05 0.10 0.61 -0.75 4.34 4.34 3hysB1 ALA 5 HB3 0.05 -0.01 0.12 -0.04 1.41 1.52 3hysB1 TYR 6 H -0.17 0.25 0.29 -0.55 8.29 8.11 3hysB1 TYR 6 HA 0.21 0.09 0.93 -0.75 4.56 5.04 3hysB1 TYR 6 HB2 0.13 0.13 0.13 -0.04 3.06 3.41 3hysB1 TYR 6 HB3 0.10 0.03 -0.11 -0.04 2.98 2.96 3hysB1 TYR 6 HD2 0.04 0.09 -0.16 -0.04 7.15 7.08 3hysB1 TYR 6 HE2 0.01 0.00 -0.05 -0.04 6.85 6.78 3hysB1 ASP 7 H 0.31 0.77 0.34 -0.55 8.40 9.27 3hysB1 ASP 7 HA 0.01 0.16 0.89 -0.75 4.63 4.94 3hysB1 ASP 7 HB2 0.24 0.00 0.05 -0.04 2.71 2.96 3hysB1 ASP 7 HB3 0.07 0.00 -0.05 -0.04 2.70 2.69 3hysB1 ASP 8 H 0.11 0.20 0.13 -0.55 8.40 8.29 3hysB1 ASP 8 HA 0.19 0.30 1.01 -0.75 4.63 5.37 3hysB1 ASP 8 HB2 0.38 -0.05 -0.07 -0.04 2.71 2.93 3hysB1 ASP 8 HB3 0.17 -0.04 0.12 -0.04 2.70 2.91 3hysB1 ASN 9 H 0.13 0.68 0.32 -0.55 8.53 9.11 3hysB1 ASN 9 HA 0.09 0.12 1.03 -0.75 4.76 5.24 3hysB1 ASN 9 HB2 0.14 0.02 0.08 -0.04 2.88 3.08 3hysB1 ASN 9 HB3 0.11 0.02 -0.04 -0.04 2.79 2.84 3hysB1 ASN 9 HD21 0.11 -0.05 -0.19 -0.04 7.03 6.86 3hysB1 ASN 9 HD22 0.22 0.02 -0.36 -0.04 7.74 7.58 3hysB1 GLY 10 H 0.06 0.05 0.15 -0.55 8.43 8.15 3hysB1 GLY 10 HA2 0.05 -0.02 0.33 -0.51 4.01 3.86 3hysB1 GLY 10 HA3 0.07 0.23 0.34 -0.51 4.01 4.14 3hysB1 THR 11 H 0.03 0.30 0.14 -0.55 8.28 8.21 3hysB1 THR 11 HA 0.02 0.19 0.75 -0.75 4.39 4.61 3hysB1 THR 11 HB 0.00 -0.01 0.04 -0.04 4.32 4.32 3hysB1 THR 11 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 3hysB1 GLY 12 H 0.00 0.17 0.14 -0.55 8.43 8.19 3hysB1 GLY 12 HA2 -0.03 -0.04 0.32 -0.51 4.01 3.75 3hysB1 GLY 12 HA3 -0.04 0.47 1.03 -0.51 4.01 4.96 3hysB1 ASP 13 H -0.07 0.16 0.16 -0.55 8.40 8.10 3hysB1 ASP 13 HA -0.00 0.13 0.49 -0.75 4.63 4.49 3hysB1 ASP 13 HB2 0.07 -0.03 0.12 -0.04 2.71 2.83 3hysB1 ASP 13 HB3 0.06 0.10 0.06 -0.04 2.70 2.88 3hysB1 PRO 14 HA 0.02 0.21 0.69 -0.51 4.44 4.85 3hysB1 PRO 14 HB2 -0.06 -0.04 -0.04 -0.04 2.28 2.10 3hysB1 PRO 14 HB3 -0.02 0.02 0.08 -0.04 2.02 2.05 3hysB1 PRO 14 HG2 -0.06 -0.01 0.28 -0.04 2.03 2.21 3hysB1 PRO 14 HG3 -0.04 0.11 0.13 -0.04 2.03 2.19 3hysB1 PRO 14 HD2 -0.02 0.05 0.32 -0.04 3.68 3.99 3hysB1 PRO 14 HD3 -0.01 0.21 0.28 -0.04 3.65 4.09 3hysB1 VAL 15 H -0.03 0.88 0.41 -0.55 8.24 8.95 3hysB1 VAL 15 HA -0.34 0.25 0.86 -0.75 4.13 4.14 3hysB1 VAL 15 HB -0.23 -0.07 0.05 -0.04 2.12 1.82 3hysB1 VAL 15 HG13 -0.98 -0.04 -0.29 -0.04 0.97 -0.38 3hysB1 VAL 15 HG23 -0.45 0.03 -0.26 -0.04 0.95 0.23 3hysB1 VAL 16 H -0.28 0.77 0.26 -0.55 8.24 8.44 3hysB1 VAL 16 HA -0.07 0.16 1.02 -0.75 4.13 4.48 3hysB1 VAL 16 HB -0.13 0.01 0.15 -0.04 2.12 2.11 3hysB1 VAL 16 HG13 0.05 -0.02 -0.23 -0.04 0.97 0.72 3hysB1 VAL 16 HG23 -0.11 0.01 -0.08 -0.04 0.95 0.74 3hysB1 PHE 17 H 0.08 0.69 0.38 -0.55 8.34 8.94 3hysB1 PHE 17 HA -0.65 0.23 0.84 -0.75 4.62 4.28 3hysB1 PHE 17 HB2 -0.76 -0.02 0.19 -0.04 3.15 2.51 3hysB1 PHE 17 HB3 -2.85 -0.09 -0.04 -0.04 3.06 0.03 3hysB1 PHE 17 HD2 -1.27 0.09 -0.09 -0.04 7.28 5.97 3hysB1 PHE 17 HE2 -0.69 0.01 -0.13 -0.04 7.38 6.53 3hysB1 PHE 17 HZ -1.92 0.03 -0.19 -0.04 7.32 5.20 3hysB1 ILE 18 H -0.11 0.75 0.39 -0.55 8.25 8.73 3hysB1 ILE 18 HA 0.02 0.12 0.95 -0.75 4.18 4.51 3hysB1 ILE 18 HB 0.09 -0.11 0.19 -0.04 1.89 2.02 3hysB1 ILE 18 HG12 0.33 0.04 -0.28 -0.04 1.49 1.54 3hysB1 ILE 18 HG13 0.03 0.08 -0.25 -0.04 1.21 1.03 3hysB1 ILE 18 HG23 0.11 0.03 -0.03 -0.04 0.93 1.00 3hysB1 ILE 18 HD13 0.07 0.01 -0.12 -0.04 0.88 0.80 3hysB1 ALA 19 H 0.13 0.17 0.11 -0.55 8.40 8.26 3hysB1 ALA 19 HA 0.23 0.02 0.36 -0.75 4.34 4.20 3hysB1 ALA 19 HB3 -0.03 0.03 -0.02 -0.04 1.41 1.35 3hysB1 GLY 20 H -0.08 0.05 0.16 -0.55 8.43 8.02 3hysB1 GLY 20 HA2 0.06 -0.11 0.68 -0.51 4.01 4.13 3hysB1 GLY 20 HA3 0.01 0.01 0.39 -0.51 4.01 3.92 3hysB1 ARG 21 H 0.08 -0.01 0.20 -0.55 8.46 8.18 3hysB1 ARG 21 HA 0.08 0.09 0.40 -0.75 4.34 4.15 3hysB1 ARG 21 HB2 0.12 0.08 0.10 -0.04 1.90 2.16 3hysB1 ARG 21 HB3 0.12 -0.06 0.12 -0.04 1.80 1.94 3hysB1 ARG 21 HG2 0.08 -0.01 -0.26 -0.04 1.67 1.44 3hysB1 ARG 21 HG3 0.08 -0.02 -0.02 -0.04 1.67 1.67 3hysB1 ARG 21 HD2 0.10 0.06 -0.31 -0.04 3.22 3.02 3hysB1 ARG 21 HD3 0.18 -0.05 -0.06 -0.04 3.22 3.25 3hysB1 GLY 22 H 0.06 0.16 0.10 -0.55 8.43 8.21 3hysB1 GLY 22 HA2 0.05 0.00 0.29 -0.51 4.01 3.84 3hysB1 GLY 22 HA3 0.05 0.10 0.36 -0.51 4.01 4.01 3hysB1 GLY 23 H 0.02 0.49 -0.41 -0.55 8.43 7.98 3hysB1 GLY 23 HA2 0.06 0.06 0.58 -0.51 4.01 4.21 3hysB1 GLY 23 HA3 -0.03 -0.05 0.23 -0.51 4.01 3.64 3hysB1 ALA 24 H 0.15 0.16 0.16 -0.55 8.40 8.33 3hysB1 ALA 24 HA 0.05 0.13 0.72 -0.75 4.34 4.48 3hysB1 ALA 24 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 3hysB1 GLY 25 H 0.10 0.14 -0.08 -0.55 8.43 8.05 3hysB1 GLY 25 HA2 0.26 0.11 0.39 -0.51 4.01 4.25 3hysB1 GLY 25 HA3 0.23 -0.00 0.17 -0.51 4.01 3.90 3hysB1 ARG 26 H 0.19 0.05 -0.36 -0.55 8.46 7.78 3hysB1 ARG 26 HA 0.43 0.07 0.36 -0.75 4.34 4.45 3hysB1 ARG 26 HB2 0.17 -0.03 -0.06 -0.04 1.90 1.94 3hysB1 ARG 26 HB3 0.14 0.09 -0.07 -0.04 1.80 1.92 3hysB1 ARG 26 HG2 0.02 0.04 -0.01 -0.04 1.67 1.67 3hysB1 ARG 26 HG3 0.06 -0.10 -0.02 -0.04 1.67 1.57 3hysB1 ARG 26 HD2 -0.15 0.06 -0.02 -0.04 3.22 3.08 3hysB1 ARG 26 HD3 -0.07 0.02 -0.02 -0.04 3.22 3.11 3hysB1 THR 27 H 0.27 0.37 -0.34 -0.55 8.28 8.03 3hysB1 THR 27 HA 0.23 0.07 0.42 -0.75 4.39 4.36 3hysB1 THR 27 HB -0.30 -0.04 -0.01 -0.04 4.32 3.93 3hysB1 THR 27 HG23 -0.06 0.01 0.07 -0.04 1.22 1.21 3hysB1 TRP 28 H 0.08 0.54 -0.33 -0.55 7.97 7.72 3hysB1 TRP 28 HA -0.01 0.10 0.61 -0.75 4.62 4.57 3hysB1 TRP 28 HB2 -0.50 0.12 -0.00 -0.04 3.23 2.80 3hysB1 TRP 28 HB3 -0.79 -0.08 0.06 -0.04 3.23 2.38 3hysB1 TRP 28 HD1 -0.03 0.09 0.07 -0.04 7.22 7.31 3hysB1 TRP 28 HE1 -0.03 -0.07 -0.37 -0.04 10.20 9.69 3hysB1 TRP 28 HE3 -0.13 -0.03 -0.06 -0.04 7.59 7.33 3hysB1 TRP 28 HZ2 -0.12 0.16 -0.39 -0.04 7.44 7.06 3hysB1 TRP 28 HZ3 -0.26 -0.01 -0.15 -0.04 7.13 6.67 3hysB1 TRP 28 HH2 -0.36 -0.04 -0.28 -0.04 7.19 6.47 3hysB1 HIS 29 H 0.29 0.54 -0.22 -0.55 8.41 8.48 3hysB1 HIS 29 HA 0.06 0.01 0.54 -0.75 4.63 4.48 3hysB1 HIS 29 HB2 0.13 0.13 0.11 -0.04 3.26 3.59 3hysB1 HIS 29 HB3 0.07 0.01 0.01 -0.04 3.20 3.24 3hysB1 HIS 29 HD2 0.17 -0.01 -0.06 -0.04 6.97 7.03 3hysB1 HIS 29 HE1 0.06 0.06 -0.15 -0.04 7.75 7.68 3hysB1 PRO 30 HA -0.10 0.09 0.40 -0.51 4.44 4.33 3hysB1 PRO 30 HB2 -0.78 0.02 -0.01 -0.04 2.28 1.48 3hysB1 PRO 30 HB3 -0.31 0.03 0.05 -0.04 2.02 1.75 3hysB1 PRO 30 HG2 0.61 0.05 0.02 -0.04 2.03 2.67 3hysB1 PRO 30 HG3 0.32 0.03 0.02 -0.04 2.03 2.36 3hysB1 PRO 30 HD2 0.22 0.20 -0.11 -0.04 3.68 3.96 3hysB1 PRO 30 HD3 0.37 0.18 0.16 -0.04 3.65 4.32 3hysB1 HIS 31 H -0.11 0.01 -0.35 -0.55 8.41 7.42 3hysB1 HIS 31 HA -0.03 0.28 1.08 -0.75 4.63 5.21 3hysB1 HIS 31 HB2 -0.24 -0.00 -0.03 -0.04 3.26 2.95 3hysB1 HIS 31 HB3 -0.06 -0.01 0.01 -0.04 3.20 3.09 3hysB1 HIS 31 HD2 -2.19 -0.04 -0.02 -0.04 6.97 4.68 3hysB1 HIS 31 HE1 -0.07 -0.03 -0.03 -0.04 7.75 7.57 3hysB1 GLN 32 H 0.10 0.19 0.02 -0.55 8.47 8.23 3hysB1 GLN 32 HA 0.27 0.16 0.90 -0.75 4.36 4.94 3hysB1 GLN 32 HB2 0.16 0.05 0.18 -0.04 2.15 2.50 3hysB1 GLN 32 HB3 -0.27 0.01 -0.05 -0.04 2.02 1.67 3hysB1 GLN 32 HG2 0.46 -0.03 -0.08 -0.04 2.40 2.71 3hysB1 GLN 32 HG3 0.40 0.02 -0.04 -0.04 2.39 2.74 3hysB1 GLN 32 HE21 0.32 0.48 -0.00 -0.04 6.97 7.72 3hysB1 GLN 32 HE22 0.34 -0.03 -0.09 -0.04 7.69 7.88 3hysB1 VAL 33 H -0.16 0.56 0.17 -0.55 8.24 8.27 3hysB1 VAL 33 HA -0.14 0.03 0.15 -0.75 4.13 3.41 3hysB1 VAL 33 HB -0.08 0.07 0.08 -0.04 2.12 2.15 3hysB1 VAL 33 HG13 0.10 0.00 -0.14 -0.04 0.97 0.89 3hysB1 VAL 33 HG23 -0.69 0.01 -0.15 -0.04 0.95 0.08 3hysB1 PRO 34 HA 0.11 0.04 0.24 -0.51 4.44 4.31 3hysB1 PRO 34 HB2 0.09 0.04 -0.14 -0.04 2.28 2.23 3hysB1 PRO 34 HB3 0.07 0.01 -0.03 -0.04 2.02 2.04 3hysB1 PRO 34 HG2 0.06 0.13 -0.04 -0.04 2.03 2.13 3hysB1 PRO 34 HG3 0.09 -0.02 -0.00 -0.04 2.03 2.05 3hysB1 PRO 34 HD2 0.07 0.03 -0.46 -0.04 3.68 3.28 3hysB1 PRO 34 HD3 0.06 0.12 0.08 -0.04 3.65 3.87 3hysB1 ALA 35 H 0.18 0.25 -0.38 -0.55 8.40 7.89 3hysB1 ALA 35 HA 0.11 0.05 0.53 -0.75 4.34 4.27 3hysB1 ALA 35 HB3 0.17 0.03 0.05 -0.04 1.41 1.62 3hysB1 PHE 36 H 0.53 0.49 -0.10 -0.55 8.34 8.70 3hysB1 PHE 36 HA 0.24 0.05 0.39 -0.75 4.62 4.54 3hysB1 PHE 36 HB2 0.16 0.05 0.00 -0.04 3.15 3.32 3hysB1 PHE 36 HB3 0.21 0.02 -0.16 -0.04 3.06 3.09 3hysB1 PHE 36 HD2 -0.07 0.12 -0.09 -0.04 7.28 7.20 3hysB1 PHE 36 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.24 3hysB1 PHE 36 HZ 0.22 -0.05 -0.14 -0.04 7.32 7.32 3hysB1 LEU 37 H 0.23 0.64 -0.09 -0.55 8.37 8.60 3hysB1 LEU 37 HA 0.17 0.24 0.42 -0.75 4.35 4.43 3hysB1 LEU 37 HB2 0.11 0.03 0.05 -0.04 1.64 1.79 3hysB1 LEU 37 HB3 0.09 -0.05 0.01 -0.04 1.64 1.65 3hysB1 LEU 37 HG 0.15 0.10 -0.07 -0.04 1.64 1.77 3hysB1 LEU 37 HD13 0.11 -0.04 -0.11 -0.04 0.93 0.85 3hysB1 LEU 37 HD23 0.13 0.04 -0.13 -0.04 0.89 0.89 3hysB1 ALA 38 H 0.12 0.47 -0.26 -0.55 8.40 8.18 3hysB1 ALA 38 HA 0.05 0.00 0.37 -0.75 4.34 4.00 3hysB1 ALA 38 HB3 0.06 -0.00 0.10 -0.04 1.41 1.52 3hysB1 ALA 39 H 0.10 0.33 -0.30 -0.55 8.40 7.98 3hysB1 ALA 39 HA -0.01 0.10 0.83 -0.75 4.34 4.51 3hysB1 ALA 39 HB3 0.07 -0.02 0.08 -0.04 1.41 1.49 3hysB1 GLY 40 H 0.03 0.39 -0.31 -0.55 8.43 8.00 3hysB1 GLY 40 HA2 -0.05 -0.00 0.27 -0.51 4.01 3.72 3hysB1 GLY 40 HA3 -0.17 0.04 0.50 -0.51 4.01 3.87 3hysB1 TYR 41 H 0.13 0.32 -0.01 -0.55 8.29 8.17 3hysB1 TYR 41 HA 0.01 0.08 0.58 -0.75 4.56 4.48 3hysB1 TYR 41 HB2 0.23 -0.12 -0.21 -0.04 3.06 2.92 3hysB1 TYR 41 HB3 0.08 0.13 -0.16 -0.04 2.98 2.99 3hysB1 TYR 41 HD2 -0.05 0.09 -0.10 -0.04 7.15 7.05 3hysB1 TYR 41 HE2 -0.13 -0.01 -0.11 -0.04 6.85 6.56 3hysB1 ARG 42 H 0.14 0.65 -0.15 -0.55 8.46 8.54 3hysB1 ARG 42 HA 0.11 0.20 0.80 -0.75 4.34 4.70 3hysB1 ARG 42 HB2 0.05 -0.15 -0.47 -0.04 1.90 1.29 3hysB1 ARG 42 HB3 0.05 0.05 -0.27 -0.04 1.80 1.59 3hysB1 ARG 42 HG2 0.06 -0.12 -0.40 -0.04 1.67 1.18 3hysB1 ARG 42 HG3 0.06 0.18 -0.26 -0.04 1.67 1.61 3hysB1 ARG 42 HD2 0.03 -0.05 -0.06 -0.04 3.22 3.10 3hysB1 ARG 42 HD3 0.02 0.02 -0.10 -0.04 3.22 3.11 3hysB1 CYS 43 H 0.13 0.54 0.22 -0.55 8.50 8.85 3hysB1 CYS 43 HA 0.15 0.33 1.02 -0.75 4.58 5.31 3hysB1 CYS 43 HB2 0.12 -0.08 0.05 -0.04 2.97 3.01 3hysB1 CYS 43 HB3 0.11 -0.06 -0.11 -0.04 2.97 2.87 3hysB1 ILE 44 H 0.12 0.78 0.44 -0.55 8.25 9.05 3hysB1 ILE 44 HA 0.18 0.29 1.20 -0.75 4.18 5.09 3hysB1 ILE 44 HB 0.04 -0.06 0.16 -0.04 1.89 1.98 3hysB1 ILE 44 HG12 0.01 0.05 -0.23 -0.04 1.49 1.29 3hysB1 ILE 44 HG13 -0.04 0.04 -0.13 -0.04 1.21 1.03 3hysB1 ILE 44 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.79 3hysB1 ILE 44 HD13 0.05 0.03 -0.21 -0.04 0.88 0.70 3hysB1 THR 45 H 0.28 0.52 0.38 -0.55 8.28 8.92 3hysB1 THR 45 HA 0.31 0.27 0.99 -0.75 4.39 5.22 3hysB1 THR 45 HB 0.39 -0.07 0.17 -0.04 4.32 4.77 3hysB1 THR 45 HG23 -0.10 0.00 -0.15 -0.04 1.22 0.94 3hysB1 PHE 46 H 0.16 0.31 0.30 -0.55 8.34 8.56 3hysB1 PHE 46 HA 0.18 0.11 0.75 -0.75 4.62 4.91 3hysB1 PHE 46 HB2 0.15 0.18 0.04 -0.04 3.15 3.49 3hysB1 PHE 46 HB3 0.17 0.08 -0.33 -0.04 3.06 2.94 3hysB1 PHE 46 HD2 0.08 0.04 -0.28 -0.04 7.28 7.08 3hysB1 PHE 46 HE2 0.03 0.01 -0.16 -0.04 7.38 7.22 3hysB1 PHE 46 HZ 0.03 -0.00 -0.09 -0.04 7.32 7.21 3hysB1 ASP 47 H 0.26 0.69 0.20 -0.55 8.40 9.00 3hysB1 ASP 47 HA -0.00 -0.02 0.90 -0.75 4.63 4.76 3hysB1 ASP 47 HB2 0.10 0.00 0.25 -0.04 2.71 3.02 3hysB1 ASP 47 HB3 0.05 0.14 0.05 -0.04 2.70 2.90 3hysB1 ASN 48 H -0.16 0.18 0.07 -0.55 8.53 8.08 3hysB1 ASN 48 HA 0.09 0.04 0.37 -0.75 4.76 4.52 3hysB1 ASN 48 HB2 -0.02 -0.01 -0.01 -0.04 2.88 2.79 3hysB1 ASN 48 HB3 0.01 0.13 -0.07 -0.04 2.79 2.82 3hysB1 ASN 48 HD21 -0.02 0.12 0.01 -0.04 7.03 7.10 3hysB1 ASN 48 HD22 -0.01 0.05 -0.07 -0.04 7.74 7.67 3hysB1 ARG 49 H -0.03 0.09 0.12 -0.55 8.46 8.09 3hysB1 ARG 49 HA -0.15 0.06 0.47 -0.75 4.34 3.97 3hysB1 ARG 49 HB2 -0.22 0.07 0.09 -0.04 1.90 1.79 3hysB1 ARG 49 HB3 -0.58 -0.04 0.05 -0.04 1.80 1.18 3hysB1 ARG 49 HG2 -1.43 0.01 -0.24 -0.04 1.67 -0.02 3hysB1 ARG 49 HG3 -0.36 -0.00 0.04 -0.04 1.67 1.31 3hysB1 ARG 49 HD2 -0.63 -0.09 -0.11 -0.04 3.22 2.35 3hysB1 ARG 49 HD3 -0.25 0.01 -0.07 -0.04 3.22 2.88 3hysB1 GLY 50 H -0.12 0.16 0.11 -0.55 8.43 8.03 3hysB1 GLY 50 HA2 0.10 0.10 0.32 -0.51 4.01 4.03 3hysB1 GLY 50 HA3 0.13 0.22 0.72 -0.51 4.01 4.56 3hysB1 ILE 51 H -0.00 0.46 -0.20 -0.55 8.25 7.97 3hysB1 ILE 51 HA 0.04 0.15 0.75 -0.75 4.18 4.36 3hysB1 ILE 51 HB 0.02 0.10 -0.07 -0.04 1.89 1.90 3hysB1 ILE 51 HG12 0.03 0.05 -0.45 -0.04 1.49 1.08 3hysB1 ILE 51 HG13 0.03 0.18 -0.23 -0.04 1.21 1.14 3hysB1 ILE 51 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 3hysB1 ILE 51 HD13 0.05 0.01 -0.32 -0.04 0.88 0.58 3hysB1 GLY 52 H 0.03 0.21 0.09 -0.55 8.43 8.22 3hysB1 GLY 52 HA2 0.02 0.11 0.33 -0.51 4.01 3.96 3hysB1 GLY 52 HA3 0.03 0.01 0.31 -0.51 4.01 3.84 3hysB1 ALA 53 H 0.02 0.13 0.24 -0.55 8.40 8.24 3hysB1 ALA 53 HA 0.02 0.07 0.43 -0.75 4.34 4.10 3hysB1 ALA 53 HB3 0.02 0.02 0.15 -0.04 1.41 1.56 3hysB1 THR 54 H 0.02 0.49 -0.49 -0.55 8.28 7.76 3hysB1 THR 54 HA 0.02 0.25 0.85 -0.75 4.39 4.74 3hysB1 THR 54 HB -0.05 -0.07 0.22 -0.04 4.32 4.38 3hysB1 THR 54 HG23 -0.00 0.03 -0.09 -0.04 1.22 1.12 3hysB1 GLU 55 H 0.03 0.52 -0.43 -0.55 8.60 8.18 3hysB1 GLU 55 HA 0.06 0.17 -0.19 -0.75 4.29 3.57 3hysB1 GLU 55 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 3hysB1 GLU 55 HB3 0.04 -0.08 -0.04 -0.04 1.99 1.87 3hysB1 GLU 55 HG2 0.03 0.11 -0.02 -0.04 2.34 2.42 3hysB1 GLU 55 HG3 0.04 -0.01 -0.28 -0.04 2.34 2.05 3hysB1 ASN 56 H 0.05 0.12 -0.32 -0.55 8.53 7.84 3hysB1 ASN 56 HA 0.07 0.14 0.93 -0.75 4.76 5.15 3hysB1 ASN 56 HB2 0.05 0.02 0.01 -0.04 2.88 2.92 3hysB1 ASN 56 HB3 0.05 0.02 0.12 -0.04 2.79 2.94 3hysB1 ASN 56 HD21 0.03 0.02 -0.03 -0.04 7.03 7.01 3hysB1 ASN 56 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 3hysB1 ALA 57 H 0.09 0.38 -0.33 -0.55 8.40 7.99 3hysB1 ALA 57 HA 0.12 0.05 0.43 -0.75 4.34 4.18 3hysB1 ALA 57 HB3 0.09 -0.01 0.06 -0.04 1.41 1.51 3hysB1 GLU 58 H 0.15 0.27 0.22 -0.55 8.60 8.70 3hysB1 GLU 58 HA 0.00 0.12 0.49 -0.75 4.29 4.16 3hysB1 GLU 58 HB2 -0.03 -0.04 0.14 -0.04 2.09 2.13 3hysB1 GLU 58 HB3 0.05 0.08 -0.20 -0.04 1.99 1.88 3hysB1 GLU 58 HG2 0.05 -0.02 -0.08 -0.04 2.34 2.24 3hysB1 GLU 58 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.21 3hysB1 GLY 59 H -0.14 0.17 0.12 -0.55 8.43 8.04 3hysB1 GLY 59 HA2 -0.07 0.04 0.34 -0.51 4.01 3.81 3hysB1 GLY 59 HA3 0.01 0.09 0.46 -0.51 4.01 4.05 3hysB1 PHE 60 H -0.23 0.01 -0.44 -0.55 8.34 7.12 3hysB1 PHE 60 HA 0.03 0.15 0.69 -0.75 4.62 4.74 3hysB1 PHE 60 HB2 0.04 -0.07 0.02 -0.04 3.15 3.10 3hysB1 PHE 60 HB3 0.03 0.06 -0.07 -0.04 3.06 3.04 3hysB1 PHE 60 HD2 0.04 -0.00 -0.39 -0.04 7.28 6.89 3hysB1 PHE 60 HE2 0.03 0.13 -0.25 -0.04 7.38 7.26 3hysB1 PHE 60 HZ 0.02 0.13 -0.12 -0.04 7.32 7.32 3hysB1 THR 61 H 0.24 0.10 0.16 -0.55 8.28 8.23 3hysB1 THR 61 HA 0.03 0.33 0.84 -0.75 4.39 4.84 3hysB1 THR 61 HB 0.07 0.00 0.09 -0.04 4.32 4.44 3hysB1 THR 61 HG23 0.03 0.06 -0.20 -0.04 1.22 1.07 3hysB1 THR 62 H 0.13 0.28 0.10 -0.55 8.28 8.24 3hysB1 THR 62 HA 0.16 0.10 0.42 -0.75 4.39 4.32 3hysB1 THR 62 HB 0.13 -0.01 0.07 -0.04 4.32 4.47 3hysB1 THR 62 HG23 -0.05 0.02 -0.15 -0.04 1.22 0.99 3hysB1 GLN 63 H 0.08 0.11 -0.20 -0.55 8.47 7.91 3hysB1 GLN 63 HA 0.02 0.12 0.29 -0.75 4.36 4.04 3hysB1 GLN 63 HB2 0.03 0.08 0.03 -0.04 2.15 2.26 3hysB1 GLN 63 HB3 0.05 -0.04 0.06 -0.04 2.02 2.05 3hysB1 GLN 63 HG2 0.04 -0.01 -0.31 -0.04 2.40 2.08 3hysB1 GLN 63 HG3 0.02 0.04 -0.10 -0.04 2.39 2.32 3hysB1 GLN 63 HE21 0.03 0.03 -0.03 -0.04 6.97 6.95 3hysB1 GLN 63 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.61 3hysB1 THR 64 H 0.10 0.03 -0.21 -0.55 8.28 7.64 3hysB1 THR 64 HA 0.06 0.09 0.41 -0.75 4.39 4.20 3hysB1 THR 64 HB 0.20 0.13 0.11 -0.04 4.32 4.72 3hysB1 THR 64 HG23 0.08 0.02 -0.03 -0.04 1.22 1.25 3hysB1 MET 65 H 0.13 0.50 -0.13 -0.55 8.47 8.42 3hysB1 MET 65 HA 0.05 0.00 0.39 -0.75 4.52 4.21 3hysB1 MET 65 HB2 0.14 0.11 0.12 -0.04 2.15 2.47 3hysB1 MET 65 HB3 0.12 -0.02 -0.01 -0.04 2.03 2.07 3hysB1 MET 65 HG2 0.01 -0.08 -0.01 -0.04 2.63 2.51 3hysB1 MET 65 HG3 0.28 0.04 -0.10 -0.04 2.56 2.75 3hysB1 MET 65 HE3 0.08 0.04 -0.02 -0.04 2.10 2.16 3hysB1 VAL 66 H 0.04 0.65 -0.05 -0.55 8.24 8.34 3hysB1 VAL 66 HA 0.01 0.04 0.48 -0.75 4.13 3.91 3hysB1 VAL 66 HB -0.00 0.04 0.11 -0.04 2.12 2.24 3hysB1 VAL 66 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.71 3hysB1 VAL 66 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.80 3hysB1 ALA 67 H 0.02 0.57 -0.17 -0.55 8.40 8.27 3hysB1 ALA 67 HA -0.01 0.02 0.43 -0.75 4.34 4.02 3hysB1 ALA 67 HB3 0.01 0.03 0.11 -0.04 1.41 1.51 3hysB1 ASP 68 H 0.01 0.49 -0.12 -0.55 8.40 8.23 3hysB1 ASP 68 HA -0.03 0.06 0.34 -0.75 4.63 4.24 3hysB1 ASP 68 HB2 0.05 0.12 0.18 -0.04 2.71 3.02 3hysB1 ASP 68 HB3 0.03 -0.05 0.01 -0.04 2.70 2.65 3hysB1 THR 69 H -0.00 0.40 -0.38 -0.55 8.28 7.74 3hysB1 THR 69 HA -0.26 -0.00 0.21 -0.75 4.39 3.59 3hysB1 THR 69 HB -0.01 0.11 0.07 -0.04 4.32 4.45 3hysB1 THR 69 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.02 3hysB1 ALA 70 H -0.05 0.60 -0.04 -0.55 8.40 8.36 3hysB1 ALA 70 HA -0.07 0.03 0.44 -0.75 4.34 3.99 3hysB1 ALA 70 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 3hysB1 ALA 71 H -0.07 0.76 -0.16 -0.55 8.40 8.39 3hysB1 ALA 71 HA -0.06 -0.03 0.29 -0.75 4.34 3.78 3hysB1 ALA 71 HB3 -0.06 0.03 0.07 -0.04 1.41 1.41 3hysB1 LEU 72 H -0.18 0.49 -0.24 -0.55 8.37 7.89 3hysB1 LEU 72 HA -0.23 -0.02 0.41 -0.75 4.35 3.76 3hysB1 LEU 72 HB2 -0.42 0.00 0.07 -0.04 1.64 1.25 3hysB1 LEU 72 HB3 -0.39 0.21 0.09 -0.04 1.64 1.50 3hysB1 LEU 72 HG -0.35 0.03 -0.32 -0.04 1.64 0.96 3hysB1 LEU 72 HD13 -0.44 -0.02 -0.04 -0.04 0.93 0.39 3hysB1 LEU 72 HD23 -0.83 -0.02 -0.15 -0.04 0.89 -0.15 3hysB1 ILE 73 H -0.17 0.52 -0.13 -0.55 8.25 7.92 3hysB1 ILE 73 HA -0.14 0.03 0.38 -0.75 4.18 3.69 3hysB1 ILE 73 HB -0.10 0.12 0.17 -0.04 1.89 2.04 3hysB1 ILE 73 HG12 -0.11 -0.00 -0.03 -0.04 1.49 1.30 3hysB1 ILE 73 HG13 -0.14 0.03 0.00 -0.04 1.21 1.06 3hysB1 ILE 73 HG23 -0.07 0.00 -0.23 -0.04 0.93 0.59 3hysB1 ILE 73 HD13 -0.08 0.02 -0.07 -0.04 0.88 0.70 3hysB1 GLU 74 H -0.09 0.60 -0.12 -0.55 8.60 8.44 3hysB1 GLU 74 HA -0.06 -0.01 0.46 -0.75 4.29 3.93 3hysB1 GLU 74 HB2 -0.06 0.05 0.14 -0.04 2.09 2.17 3hysB1 GLU 74 HB3 -0.05 -0.04 -0.00 -0.04 1.99 1.86 3hysB1 GLU 74 HG2 -0.04 -0.03 0.00 -0.04 2.34 2.24 3hysB1 GLU 74 HG3 -0.05 -0.00 -0.02 -0.04 2.34 2.23 3hysB1 THR 75 H -0.09 0.92 0.12 -0.55 8.28 8.68 3hysB1 THR 75 HA -0.06 -0.02 0.38 -0.75 4.39 3.94 3hysB1 THR 75 HB -0.13 0.04 0.12 -0.04 4.32 4.31 3hysB1 THR 75 HG23 -0.05 -0.03 -0.04 -0.04 1.22 1.07 3hysB1 LEU 76 H -0.14 0.50 -0.38 -0.55 8.37 7.80 3hysB1 LEU 76 HA -0.09 0.07 0.70 -0.75 4.35 4.28 3hysB1 LEU 76 HB2 -0.14 0.07 -0.00 -0.04 1.64 1.53 3hysB1 LEU 76 HB3 -0.10 -0.04 0.06 -0.04 1.64 1.52 3hysB1 LEU 76 HG -0.34 0.07 -0.02 -0.04 1.64 1.30 3hysB1 LEU 76 HD13 -0.32 -0.03 -0.09 -0.04 0.93 0.45 3hysB1 LEU 76 HD23 -0.31 -0.02 -0.07 -0.04 0.89 0.45 3hysB1 ASP 77 H -0.07 0.50 -0.33 -0.55 8.40 7.96 3hysB1 ASP 77 HA -0.04 -0.04 0.39 -0.75 4.63 4.18 3hysB1 ASP 77 HB2 -0.03 -0.00 -0.04 -0.04 2.71 2.59 3hysB1 ASP 77 HB3 -0.03 0.11 -0.11 -0.04 2.70 2.63 3hysB1 ILE 78 H -0.07 0.41 -0.04 -0.55 8.25 8.00 3hysB1 ILE 78 HA -0.04 0.25 0.84 -0.75 4.18 4.47 3hysB1 ILE 78 HB -0.06 -0.02 0.09 -0.04 1.89 1.86 3hysB1 ILE 78 HG12 -0.09 0.07 -0.08 -0.04 1.49 1.35 3hysB1 ILE 78 HG13 -0.09 -0.03 -0.16 -0.04 1.21 0.89 3hysB1 ILE 78 HG23 -0.04 0.04 -0.19 -0.04 0.93 0.70 3hysB1 ILE 78 HD13 -0.10 -0.03 -0.12 -0.04 0.88 0.58 3hysB1 ALA 79 H -0.05 0.00 -0.09 -0.55 8.40 7.72 3hysB1 ALA 79 HA -0.05 0.07 0.66 -0.75 4.34 4.27 3hysB1 ALA 79 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.36 3hysB1 PRO 80 HA -0.04 0.05 0.33 -0.51 4.44 4.26 3hysB1 PRO 80 HB2 -0.03 -0.06 -0.35 -0.04 2.28 1.80 3hysB1 PRO 80 HB3 -0.03 0.17 -0.27 -0.04 2.02 1.85 3hysB1 PRO 80 HG2 -0.02 0.15 0.02 -0.04 2.03 2.13 3hysB1 PRO 80 HG3 -0.02 -0.04 -0.01 -0.04 2.03 1.92 3hysB1 PRO 80 HD2 -0.03 0.06 0.30 -0.04 3.68 3.97 3hysB1 PRO 80 HD3 -0.02 0.02 0.11 -0.04 3.65 3.72 3hysB1 ALA 81 H -0.06 0.54 0.37 -0.55 8.40 8.71 3hysB1 ALA 81 HA -0.08 0.23 0.99 -0.75 4.34 4.73 3hysB1 ALA 81 HB3 -0.10 -0.00 0.06 -0.04 1.41 1.33 3hysB1 ARG 82 H -0.16 0.52 0.34 -0.55 8.46 8.61 3hysB1 ARG 82 HA -0.08 0.16 0.88 -0.75 4.34 4.55 3hysB1 ARG 82 HB2 -0.48 0.12 0.21 -0.04 1.90 1.71 3hysB1 ARG 82 HB3 -0.84 -0.08 -0.00 -0.04 1.80 0.83 3hysB1 ARG 82 HG2 -0.17 0.00 0.01 -0.04 1.67 1.47 3hysB1 ARG 82 HG3 -0.20 0.04 0.03 -0.04 1.67 1.50 3hysB1 ARG 82 HD2 -0.57 -0.01 -0.12 -0.04 3.22 2.48 3hysB1 ARG 82 HD3 -2.17 -0.09 -0.10 -0.04 3.22 0.83 3hysB1 VAL 83 H 0.03 0.55 0.42 -0.55 8.24 8.68 3hysB1 VAL 83 HA -0.24 0.30 1.04 -0.75 4.13 4.47 3hysB1 VAL 83 HB -0.05 -0.02 0.07 -0.04 2.12 2.08 3hysB1 VAL 83 HG13 -0.09 -0.03 -0.16 -0.04 0.97 0.65 3hysB1 VAL 83 HG23 -0.08 0.03 -0.24 -0.04 0.95 0.62 3hysB1 VAL 84 H -0.46 0.75 0.31 -0.55 8.24 8.29 3hysB1 VAL 84 HA -0.15 0.22 0.91 -0.75 4.13 4.36 3hysB1 VAL 84 HB -1.18 -0.03 0.06 -0.04 2.12 0.93 3hysB1 VAL 84 HG13 -0.30 -0.04 -0.16 -0.04 0.97 0.43 3hysB1 VAL 84 HG23 -0.16 0.01 -0.18 -0.04 0.95 0.57 3hysB1 GLY 85 H -0.08 0.68 0.30 -0.55 8.43 8.79 3hysB1 GLY 85 HA2 0.07 0.29 0.94 -0.51 4.01 4.79 3hysB1 GLY 85 HA3 0.01 0.07 -0.07 -0.51 4.01 3.51 3hysB1 VAL 86 H 0.20 0.51 0.17 -0.55 8.24 8.57 3hysB1 VAL 86 HA 0.03 0.34 0.93 -0.75 4.13 4.68 3hysB1 VAL 86 HB -0.02 0.05 -0.08 -0.04 2.12 2.03 3hysB1 VAL 86 HG13 -0.29 0.00 0.04 -0.04 0.97 0.68 3hysB1 VAL 86 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.88 3hysB1 SER 87 H 0.02 0.74 0.23 -0.55 8.46 8.90 3hysB1 SER 87 HA 0.06 0.00 0.50 -0.75 4.49 4.30 3hysB1 SER 87 HB2 0.06 0.00 0.11 -0.04 3.95 4.08 3hysB1 SER 87 HB3 0.07 0.00 0.27 -0.04 3.93 4.22 3hysB1 MET 88 H 0.08 0.09 0.32 -0.55 8.47 8.42 3hysB1 MET 88 HA 0.17 0.15 0.49 -0.75 4.52 4.57 3hysB1 MET 88 HB2 0.11 0.02 0.24 -0.04 2.15 2.48 3hysB1 MET 88 HB3 0.11 -0.07 0.15 -0.04 2.03 2.18 3hysB1 MET 88 HG2 0.17 -0.07 -0.11 -0.04 2.63 2.58 3hysB1 MET 88 HG3 0.19 0.34 0.18 -0.04 2.56 3.23 3hysB1 MET 88 HE3 0.10 -0.01 -0.26 -0.04 2.10 1.89 3hysB1 GLY 89 H 0.10 0.35 -0.25 -0.55 8.43 8.09 3hysB1 GLY 89 HA2 0.10 0.04 0.31 -0.51 4.01 3.96 3hysB1 GLY 89 HA3 0.12 0.23 0.05 -0.51 4.01 3.90 3hysB1 ALA 90 H 0.08 0.16 -0.79 -0.55 8.40 7.30 3hysB1 ALA 90 HA 0.01 0.10 0.44 -0.75 4.34 4.13 3hysB1 ALA 90 HB3 0.02 0.04 -0.11 -0.04 1.41 1.32 3hysB1 PHE 91 H 0.21 0.52 -0.23 -0.55 8.34 8.29 3hysB1 PHE 91 HA 0.02 0.04 0.27 -0.75 4.62 4.21 3hysB1 PHE 91 HB2 0.04 -0.05 0.05 -0.04 3.15 3.15 3hysB1 PHE 91 HB3 0.05 0.17 0.13 -0.04 3.06 3.37 3hysB1 PHE 91 HD2 0.10 0.10 -0.13 -0.04 7.28 7.31 3hysB1 PHE 91 HE2 0.11 -0.00 -0.21 -0.04 7.38 7.24 3hysB1 PHE 91 HZ 0.07 -0.04 -0.17 -0.04 7.32 7.13 3hysB1 ILE 92 H 0.11 0.68 -0.07 -0.55 8.25 8.42 3hysB1 ILE 92 HA -0.13 -0.04 0.40 -0.75 4.18 3.66 3hysB1 ILE 92 HB 0.07 0.08 0.07 -0.04 1.89 2.07 3hysB1 ILE 92 HG12 0.08 -0.08 -0.06 -0.04 1.49 1.39 3hysB1 ILE 92 HG13 0.13 0.06 0.01 -0.04 1.21 1.37 3hysB1 ILE 92 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 3hysB1 ILE 92 HD13 0.13 -0.01 -0.12 -0.04 0.88 0.83 3hysB1 ALA 93 H -0.01 0.55 -0.31 -0.55 8.40 8.07 3hysB1 ALA 93 HA -0.05 0.03 0.26 -0.75 4.34 3.83 3hysB1 ALA 93 HB3 -0.05 0.02 -0.03 -0.04 1.41 1.31 3hysB1 GLN 94 H -0.13 0.67 -0.20 -0.55 8.47 8.26 3hysB1 GLN 94 HA -0.29 0.06 0.30 -0.75 4.36 3.68 3hysB1 GLN 94 HB2 -0.20 0.10 0.18 -0.04 2.15 2.19 3hysB1 GLN 94 HB3 -0.72 -0.06 -0.05 -0.04 2.02 1.15 3hysB1 GLN 94 HG2 -0.50 0.01 -0.06 -0.04 2.40 1.81 3hysB1 GLN 94 HG3 -0.18 0.04 -0.02 -0.04 2.39 2.18 3hysB1 GLN 94 HE21 0.37 0.19 0.01 -0.04 6.97 7.50 3hysB1 GLN 94 HE22 0.27 0.01 -0.02 -0.04 7.69 7.91 3hysB1 GLU 95 H -0.30 0.61 -0.17 -0.55 8.60 8.20 3hysB1 GLU 95 HA -0.06 0.02 0.35 -0.75 4.29 3.85 3hysB1 GLU 95 HB2 -0.30 0.10 0.02 -0.04 2.09 1.88 3hysB1 GLU 95 HB3 -0.16 -0.08 -0.03 -0.04 1.99 1.68 3hysB1 GLU 95 HG2 -0.91 0.15 -0.01 -0.04 2.34 1.52 3hysB1 GLU 95 HG3 -0.81 -0.10 -0.10 -0.04 2.34 1.29 3hysB1 LEU 96 H -0.11 0.49 -0.34 -0.55 8.37 7.86 3hysB1 LEU 96 HA -0.05 -0.05 0.40 -0.75 4.35 3.90 3hysB1 LEU 96 HB2 -0.05 0.02 0.06 -0.04 1.64 1.63 3hysB1 LEU 96 HB3 -0.06 0.20 0.06 -0.04 1.64 1.80 3hysB1 LEU 96 HG -0.04 0.05 -0.22 -0.04 1.64 1.39 3hysB1 LEU 96 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 3hysB1 LEU 96 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.65 3hysB1 MET 97 H -0.09 0.58 -0.18 -0.55 8.47 8.24 3hysB1 MET 97 HA -0.04 0.03 0.24 -0.75 4.52 4.01 3hysB1 MET 97 HB2 -0.10 0.09 0.06 -0.04 2.15 2.16 3hysB1 MET 97 HB3 -0.05 -0.04 -0.00 -0.04 2.03 1.90 3hysB1 MET 97 HG2 -0.04 0.02 -0.09 -0.04 2.63 2.47 3hysB1 MET 97 HG3 -0.07 0.11 -0.07 -0.04 2.56 2.48 3hysB1 MET 97 HE3 -0.12 -0.03 -0.24 -0.04 2.10 1.67 3hysB1 VAL 98 H -0.04 0.25 -0.39 -0.55 8.24 7.52 3hysB1 VAL 98 HA 0.03 0.09 0.37 -0.75 4.13 3.87 3hysB1 VAL 98 HB 0.03 0.08 0.11 -0.04 2.12 2.30 3hysB1 VAL 98 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.84 3hysB1 VAL 98 HG23 0.18 0.06 -0.10 -0.04 0.95 1.04 3hysB1 VAL 99 H -0.02 0.35 -0.13 -0.55 8.24 7.89 3hysB1 VAL 99 HA 0.00 0.14 0.61 -0.75 4.13 4.13 3hysB1 VAL 99 HB -0.01 -0.04 -0.01 -0.04 2.12 2.01 3hysB1 VAL 99 HG13 0.00 -0.03 -0.02 -0.04 0.97 0.88 3hysB1 VAL 99 HG23 -0.02 0.06 -0.01 -0.04 0.95 0.95 3hysB1 ALA 100 H -0.02 0.66 -0.16 -0.55 8.40 8.33 3hysB1 ALA 100 HA -0.01 0.14 0.75 -0.75 4.34 4.46 3hysB1 ALA 100 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 3hysB1 PRO 101 HA -0.02 0.06 0.39 -0.51 4.44 4.36 3hysB1 PRO 101 HB2 -0.01 -0.02 0.02 -0.04 2.28 2.23 3hysB1 PRO 101 HB3 -0.01 0.11 0.19 -0.04 2.02 2.27 3hysB1 PRO 101 HG2 -0.01 -0.06 0.02 -0.04 2.03 1.95 3hysB1 PRO 101 HG3 -0.00 0.08 0.06 -0.04 2.03 2.13 3hysB1 PRO 101 HD2 -0.01 0.08 -0.12 -0.04 3.68 3.59 3hysB1 PRO 101 HD3 -0.01 0.33 -0.24 -0.04 3.65 3.69 3hysB1 GLU 102 H -0.02 0.03 -0.64 -0.55 8.60 7.42 3hysB1 GLU 102 HA -0.01 0.13 0.33 -0.75 4.29 3.98 3hysB1 GLU 102 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 3hysB1 GLU 102 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 3hysB1 GLU 102 HG2 -0.02 0.06 -0.29 -0.04 2.34 2.05 3hysB1 GLU 102 HG3 -0.02 -0.02 -0.08 -0.04 2.34 2.18 3hysB1 LEU 103 H -0.03 0.58 -0.23 -0.55 8.37 8.14 3hysB1 LEU 103 HA -0.04 0.10 0.82 -0.75 4.35 4.47 3hysB1 LEU 103 HB2 -0.04 0.10 0.04 -0.04 1.64 1.70 3hysB1 LEU 103 HB3 -0.05 -0.07 0.14 -0.04 1.64 1.62 3hysB1 LEU 103 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 3hysB1 LEU 103 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.87 3hysB1 LEU 103 HD23 -0.04 0.01 -0.11 -0.04 0.89 0.71 3hysB1 VAL 104 H -0.03 0.45 -0.32 -0.55 8.24 7.80 3hysB1 VAL 104 HA -0.04 0.31 1.09 -0.75 4.13 4.74 3hysB1 VAL 104 HB -0.03 0.01 0.00 -0.04 2.12 2.07 3hysB1 VAL 104 HG13 -0.01 0.00 -0.28 -0.04 0.97 0.64 3hysB1 VAL 104 HG23 -0.05 -0.03 -0.29 -0.04 0.95 0.54 3hysB1 SER 105 H -0.03 0.47 -0.00 -0.55 8.46 8.36 3hysB1 SER 105 HA -0.00 0.10 0.56 -0.75 4.49 4.39 3hysB1 SER 105 HB2 -0.01 0.00 0.00 -0.04 3.95 3.91 3hysB1 SER 105 HB3 -0.02 0.08 -0.06 -0.04 3.93 3.89 3hysB1 SER 106 H 0.05 0.25 0.20 -0.55 8.46 8.41 3hysB1 SER 106 HA 0.13 0.29 0.39 -0.75 4.49 4.55 3hysB1 SER 106 HB2 0.30 -0.02 0.06 -0.04 3.95 4.25 3hysB1 SER 106 HB3 0.08 0.14 0.01 -0.04 3.93 4.12 3hysB1 ALA 107 H 0.24 0.47 0.27 -0.55 8.40 8.84 3hysB1 ALA 107 HA 0.19 0.24 1.07 -0.75 4.34 5.08 3hysB1 ALA 107 HB3 -0.01 -0.00 -0.13 -0.04 1.41 1.22 3hysB1 VAL 108 H 0.02 0.64 0.46 -0.55 8.24 8.81 3hysB1 VAL 108 HA -0.31 0.36 0.95 -0.75 4.13 4.38 3hysB1 VAL 108 HB -0.10 -0.10 0.19 -0.04 2.12 2.06 3hysB1 VAL 108 HG13 -0.17 -0.02 -0.16 -0.04 0.97 0.58 3hysB1 VAL 108 HG23 -0.55 0.01 -0.05 -0.04 0.95 0.32 3hysB1 LEU 109 H -0.18 0.74 0.31 -0.55 8.37 8.70 3hysB1 LEU 109 HA -0.07 0.11 0.89 -0.75 4.35 4.53 3hysB1 LEU 109 HB2 -0.09 -0.05 0.13 -0.04 1.64 1.59 3hysB1 LEU 109 HB3 -0.06 -0.09 -0.03 -0.04 1.64 1.42 3hysB1 LEU 109 HG -0.11 0.05 -0.32 -0.04 1.64 1.22 3hysB1 LEU 109 HD13 -0.12 0.01 -0.17 -0.04 0.93 0.61 3hysB1 LEU 109 HD23 -0.08 0.04 -0.14 -0.04 0.89 0.68 3hysB1 MET 110 H -0.04 0.81 0.36 -0.55 8.47 9.05 3hysB1 MET 110 HA -0.25 0.21 1.02 -0.75 4.52 4.75 3hysB1 MET 110 HB2 0.04 -0.03 0.19 -0.04 2.15 2.32 3hysB1 MET 110 HB3 -0.03 -0.05 0.05 -0.04 2.03 1.95 3hysB1 MET 110 HG2 -0.07 0.02 -0.06 -0.04 2.63 2.47 3hysB1 MET 110 HG3 0.00 0.07 -0.16 -0.04 2.56 2.44 3hysB1 MET 110 HE3 0.15 0.01 -0.16 -0.04 2.10 2.05 3hysB1 ALA 111 H -0.40 0.62 0.36 -0.55 8.40 8.43 3hysB1 ALA 111 HA -0.12 0.06 0.49 -0.75 4.34 4.01 3hysB1 ALA 111 HB3 0.10 -0.02 0.12 -0.04 1.41 1.57 3hysB1 THR 112 H -0.06 0.14 0.02 -0.55 8.28 7.82 3hysB1 THR 112 HA 0.01 0.19 0.95 -0.75 4.39 4.78 3hysB1 THR 112 HB -0.01 -0.01 -0.34 -0.04 4.32 3.92 3hysB1 THR 112 HG23 -0.01 0.02 -0.24 -0.04 1.22 0.95 3hysB1 ARG 113 H 0.05 0.41 0.18 -0.55 8.46 8.54 3hysB1 ARG 113 HA -0.04 0.20 0.54 -0.75 4.34 4.29 3hysB1 ARG 113 HB2 -0.07 -0.07 0.12 -0.04 1.90 1.83 3hysB1 ARG 113 HB3 -0.10 0.06 -0.16 -0.04 1.80 1.57 3hysB1 ARG 113 HG2 -0.07 -0.05 -0.08 -0.04 1.67 1.43 3hysB1 ARG 113 HG3 -0.08 0.03 -0.09 -0.04 1.67 1.48 3hysB1 ARG 113 HD2 -0.14 0.03 0.00 -0.04 3.22 3.07 3hysB1 ARG 113 HD3 -0.13 0.15 0.04 -0.04 3.22 3.24 3hysB1 GLY 114 H 0.02 0.13 0.14 -0.55 8.43 8.17 3hysB1 GLY 114 HA2 0.29 0.26 0.85 -0.51 4.01 4.90 3hysB1 GLY 114 HA3 0.13 0.07 0.26 -0.51 4.01 3.97 3hysB1 ARG 115 H -0.03 0.19 0.12 -0.55 8.46 8.19 3hysB1 ARG 115 HA -0.04 0.40 0.78 -0.75 4.34 4.73 3hysB1 ARG 115 HB2 -0.02 0.02 -0.05 -0.04 1.90 1.80 3hysB1 ARG 115 HB3 -0.03 0.00 -0.11 -0.04 1.80 1.62 3hysB1 ARG 115 HG2 -0.02 -0.13 -0.07 -0.04 1.67 1.41 3hysB1 ARG 115 HG3 -0.02 -0.04 -0.36 -0.04 1.67 1.21 3hysB1 ARG 115 HD2 0.00 0.06 -0.11 -0.04 3.22 3.13 3hysB1 ARG 115 HD3 -0.00 0.03 -0.08 -0.04 3.22 3.13 3hysB1 LEU 116 H -0.03 0.20 -0.20 -0.55 8.37 7.78 3hysB1 LEU 116 HA -0.05 0.15 0.55 -0.75 4.35 4.24 3hysB1 LEU 116 HB2 -0.04 0.12 -0.28 -0.04 1.64 1.40 3hysB1 LEU 116 HB3 -0.02 -0.03 -0.05 -0.04 1.64 1.49 3hysB1 LEU 116 HG -0.01 -0.07 -0.00 -0.04 1.64 1.52 3hysB1 LEU 116 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.83 3hysB1 LEU 116 HD23 -0.01 0.02 0.06 -0.04 0.89 0.92 3hysB1 ASP 117 H -0.03 0.27 0.02 -0.55 8.40 8.11 3hysB1 ASP 117 HA 0.01 0.16 0.44 -0.75 4.63 4.49 3hysB1 ASP 117 HB2 0.04 -0.10 0.13 -0.04 2.71 2.74 3hysB1 ASP 117 HB3 0.00 0.06 0.04 -0.04 2.70 2.76 3hysB1 ARG 118 H 0.04 0.17 0.16 -0.55 8.46 8.28 3hysB1 ARG 118 HA 0.02 0.15 0.29 -0.75 4.34 4.05 3hysB1 ARG 118 HB2 0.04 -0.03 0.15 -0.04 1.90 2.02 3hysB1 ARG 118 HB3 0.01 0.06 -0.01 -0.04 1.80 1.81 3hysB1 ARG 118 HG2 0.01 -0.03 0.09 -0.04 1.67 1.69 3hysB1 ARG 118 HG3 -0.00 0.05 0.05 -0.04 1.67 1.72 3hysB1 ARG 118 HD2 -0.05 0.03 0.01 -0.04 3.22 3.17 3hysB1 ARG 118 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 3hysB1 ALA 119 H 0.06 0.08 -0.04 -0.55 8.40 7.96 3hysB1 ALA 119 HA 0.15 0.10 0.40 -0.75 4.34 4.24 3hysB1 ALA 119 HB3 0.03 0.04 0.08 -0.04 1.41 1.53 3hysB1 ARG 120 H 0.02 0.04 -0.41 -0.55 8.46 7.56 3hysB1 ARG 120 HA 0.05 0.11 0.40 -0.75 4.34 4.14 3hysB1 ARG 120 HB2 -0.05 -0.03 0.10 -0.04 1.90 1.88 3hysB1 ARG 120 HB3 -0.01 0.09 0.09 -0.04 1.80 1.92 3hysB1 ARG 120 HG2 -0.04 0.07 -0.02 -0.04 1.67 1.64 3hysB1 ARG 120 HG3 0.05 -0.00 -0.24 -0.04 1.67 1.44 3hysB1 ARG 120 HD2 -0.04 -0.02 0.08 -0.04 3.22 3.20 3hysB1 ARG 120 HD3 -0.08 -0.02 0.03 -0.04 3.22 3.11 3hysB1 GLN 121 H 0.06 0.48 -0.08 -0.55 8.47 8.39 3hysB1 GLN 121 HA 0.06 0.05 0.47 -0.75 4.36 4.19 3hysB1 GLN 121 HB2 0.04 0.10 0.15 -0.04 2.15 2.40 3hysB1 GLN 121 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.97 3hysB1 GLN 121 HG2 0.01 -0.01 0.00 -0.04 2.40 2.36 3hysB1 GLN 121 HG3 0.02 0.12 -0.10 -0.04 2.39 2.39 3hysB1 GLN 121 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 3hysB1 GLN 121 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.61 3hysB1 PHE 122 H 0.23 0.47 -0.22 -0.55 8.34 8.27 3hysB1 PHE 122 HA 0.02 0.02 0.38 -0.75 4.62 4.29 3hysB1 PHE 122 HB2 0.03 0.05 0.12 -0.04 3.15 3.31 3hysB1 PHE 122 HB3 0.05 0.11 0.11 -0.04 3.06 3.29 3hysB1 PHE 122 HD2 0.02 -0.02 0.08 -0.04 7.28 7.31 3hysB1 PHE 122 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 3hysB1 PHE 122 HZ 0.01 0.00 -0.00 -0.04 7.32 7.29 3hysB1 PHE 123 H 0.29 0.47 -0.07 -0.55 8.34 8.48 3hysB1 PHE 123 HA -0.08 -0.01 0.52 -0.75 4.62 4.30 3hysB1 PHE 123 HB2 -0.05 0.05 0.18 -0.04 3.15 3.28 3hysB1 PHE 123 HB3 -0.02 0.10 0.26 -0.04 3.06 3.35 3hysB1 PHE 123 HD2 -0.07 0.04 -0.01 -0.04 7.28 7.19 3hysB1 PHE 123 HE2 -0.06 0.01 -0.01 -0.04 7.38 7.28 3hysB1 PHE 123 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.21 3hysB1 ASN 124 H 0.19 0.85 0.03 -0.55 8.53 9.05 3hysB1 ASN 124 HA -0.09 0.01 0.44 -0.75 4.76 4.36 3hysB1 ASN 124 HB2 0.05 0.08 0.21 -0.04 2.88 3.19 3hysB1 ASN 124 HB3 0.01 -0.05 -0.00 -0.04 2.79 2.70 3hysB1 ASN 124 HD21 0.02 0.00 -0.06 -0.04 7.03 6.95 3hysB1 ASN 124 HD22 0.03 -0.05 -0.02 -0.04 7.74 7.66 3hysB1 LYS 125 H 0.07 0.56 -0.18 -0.55 8.42 8.32 3hysB1 LYS 125 HA 0.01 0.01 0.35 -0.75 4.32 3.93 3hysB1 LYS 125 HB2 0.16 0.08 0.15 -0.04 1.87 2.23 3hysB1 LYS 125 HB3 0.08 -0.05 -0.03 -0.04 1.79 1.75 3hysB1 LYS 125 HG2 0.03 -0.04 0.02 -0.04 1.46 1.42 3hysB1 LYS 125 HG3 0.05 0.15 0.08 -0.04 1.46 1.71 3hysB1 LYS 125 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 3hysB1 LYS 125 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 3hysB1 LYS 125 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 3hysB1 LYS 125 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 3hysB1 ALA 126 H -0.00 0.65 -0.01 -0.55 8.40 8.49 3hysB1 ALA 126 HA -0.03 0.01 0.52 -0.75 4.34 4.08 3hysB1 ALA 126 HB3 -0.17 0.00 0.13 -0.04 1.41 1.33 3hysB1 GLU 127 H -0.31 0.65 -0.03 -0.55 8.60 8.36 3hysB1 GLU 127 HA -0.18 -0.01 0.53 -0.75 4.29 3.87 3hysB1 GLU 127 HB2 -0.46 0.15 0.14 -0.04 2.09 1.88 3hysB1 GLU 127 HB3 -0.31 -0.05 0.00 -0.04 1.99 1.59 3hysB1 GLU 127 HG2 -0.92 0.07 0.11 -0.04 2.34 1.56 3hysB1 GLU 127 HG3 -1.54 -0.04 0.00 -0.04 2.34 0.72 3hysB1 ALA 128 H -0.11 0.73 -0.02 -0.55 8.40 8.46 3hysB1 ALA 128 HA -0.01 0.00 0.44 -0.75 4.34 4.02 3hysB1 ALA 128 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3hysB1 GLU 129 H -0.02 0.47 -0.37 -0.55 8.60 8.14 3hysB1 GLU 129 HA 0.01 -0.01 0.30 -0.75 4.29 3.84 3hysB1 GLU 129 HB2 0.00 0.26 0.20 -0.04 2.09 2.51 3hysB1 GLU 129 HB3 -0.01 0.07 0.15 -0.04 1.99 2.15 3hysB1 GLU 129 HG2 -0.00 -0.04 -0.05 -0.04 2.34 2.20 3hysB1 GLU 129 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30 3hysB1 LEU 130 H -0.02 0.58 -0.01 -0.55 8.37 8.37 3hysB1 LEU 130 HA -0.01 -0.03 0.43 -0.75 4.35 3.99 3hysB1 LEU 130 HB2 -0.03 0.07 0.17 -0.04 1.64 1.80 3hysB1 LEU 130 HB3 -0.01 0.10 0.17 -0.04 1.64 1.87 3hysB1 LEU 130 HG 0.01 0.06 -0.09 -0.04 1.64 1.58 3hysB1 LEU 130 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 3hysB1 LEU 130 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 3hysB1 TYR 131 H 0.11 0.48 -0.28 -0.55 8.29 8.05 3hysB1 TYR 131 HA -0.03 0.00 0.33 -0.75 4.56 4.11 3hysB1 TYR 131 HB2 -0.04 -0.01 0.10 -0.04 3.06 3.06 3hysB1 TYR 131 HB3 -0.04 0.13 0.17 -0.04 2.98 3.20 3hysB1 TYR 131 HD2 -0.02 0.01 -0.06 -0.04 7.15 7.04 3hysB1 TYR 131 HE2 -0.01 -0.03 -0.15 -0.04 6.85 6.63 3hysB1 ASP 132 H 0.08 0.60 -0.00 -0.55 8.40 8.53 3hysB1 ASP 132 HA -0.12 0.00 0.35 -0.75 4.63 4.11 3hysB1 ASP 132 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 3hysB1 ASP 132 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61 3hysB1 SER 133 H -0.03 0.68 -0.14 -0.55 8.46 8.42 3hysB1 SER 133 HA -0.04 0.03 0.60 -0.75 4.49 4.33 3hysB1 SER 133 HB2 -0.03 -0.09 0.13 -0.04 3.95 3.92 3hysB1 SER 133 HB3 -0.02 0.10 0.12 -0.04 3.93 4.09 3hysB1 GLY 134 H -0.14 0.48 -0.41 -0.55 8.43 7.82 3hysB1 GLY 134 HA2 -0.14 0.03 0.30 -0.51 4.01 3.69 3hysB1 GLY 134 HA3 -0.09 -0.01 0.47 -0.51 4.01 3.87 3hysB1 VAL 135 H -0.05 0.09 -0.45 -0.55 8.24 7.28 3hysB1 VAL 135 HA -0.03 0.02 0.38 -0.75 4.13 3.74 3hysB1 VAL 135 HB -0.03 0.03 0.06 -0.04 2.12 2.15 3hysB1 VAL 135 HG13 -0.03 -0.03 -0.29 -0.04 0.97 0.58 3hysB1 VAL 135 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.87 3hysB1 GLN 136 H -0.02 0.14 0.17 -0.55 8.47 8.22 3hysB1 GLN 136 HA -0.00 0.17 0.88 -0.75 4.36 4.66 3hysB1 GLN 136 HB2 -0.00 -0.06 -0.09 -0.04 2.15 1.96 3hysB1 GLN 136 HB3 0.00 0.02 0.00 -0.04 2.02 2.00 3hysB1 GLN 136 HG2 -0.02 0.01 0.15 -0.04 2.40 2.50 3hysB1 GLN 136 HG3 -0.01 -0.04 0.05 -0.04 2.39 2.34 3hysB1 GLN 136 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 3hysB1 GLN 136 HE22 -0.00 -0.04 0.01 -0.04 7.69 7.61 3hysB1 LEU 137 H 0.02 0.17 0.05 -0.55 8.37 8.06 3hysB1 LEU 137 HA -0.00 0.09 0.54 -0.75 4.35 4.22 3hysB1 LEU 137 HB2 0.06 -0.02 0.10 -0.04 1.64 1.74 3hysB1 LEU 137 HB3 0.18 -0.01 -0.05 -0.04 1.64 1.71 3hysB1 LEU 137 HG 0.04 0.05 0.02 -0.04 1.64 1.70 3hysB1 LEU 137 HD13 0.12 -0.00 -0.04 -0.04 0.93 0.97 3hysB1 LEU 137 HD23 0.03 0.00 -0.08 -0.04 0.89 0.81 3hysB1 PRO 138 HA 0.03 0.16 0.50 -0.51 4.44 4.62 3hysB1 PRO 138 HB2 0.07 -0.18 0.04 -0.04 2.28 2.16 3hysB1 PRO 138 HB3 0.03 0.07 0.14 -0.04 2.02 2.22 3hysB1 PRO 138 HG2 -0.03 0.01 0.10 -0.04 2.03 2.07 3hysB1 PRO 138 HG3 -0.02 0.12 0.13 -0.04 2.03 2.22 3hysB1 PRO 138 HD2 -0.02 0.00 0.19 -0.04 3.68 3.81 3hysB1 PRO 138 HD3 -0.05 0.27 0.30 -0.04 3.65 4.14 3hysB1 PRO 139 HA 0.05 0.12 0.38 -0.51 4.44 4.48 3hysB1 PRO 139 HB2 0.05 0.04 0.03 -0.04 2.28 2.37 3hysB1 PRO 139 HB3 0.04 0.10 0.11 -0.04 2.02 2.24 3hysB1 PRO 139 HG2 0.04 -0.04 0.14 -0.04 2.03 2.12 3hysB1 PRO 139 HG3 0.03 0.10 0.11 -0.04 2.03 2.23 3hysB1 PRO 139 HD2 0.03 0.08 0.26 -0.04 3.68 4.01 3hysB1 PRO 139 HD3 0.03 0.23 0.20 -0.04 3.65 4.08 3hysB1 THR 140 H 0.06 0.16 -0.02 -0.55 8.28 7.93 3hysB1 THR 140 HA 0.07 0.08 0.45 -0.75 4.39 4.23 3hysB1 THR 140 HB 0.07 0.01 0.01 -0.04 4.32 4.38 3hysB1 THR 140 HG23 0.05 0.01 -0.00 -0.04 1.22 1.24 3hysB1 TYR 141 H 0.16 0.09 -0.38 -0.55 8.29 7.60 3hysB1 TYR 141 HA 0.01 0.03 0.38 -0.75 4.56 4.22 3hysB1 TYR 141 HB2 0.01 -0.04 0.04 -0.04 3.06 3.03 3hysB1 TYR 141 HB3 -0.00 0.11 0.05 -0.04 2.98 3.09 3hysB1 TYR 141 HD2 -0.00 0.01 -0.14 -0.04 7.15 6.98 3hysB1 TYR 141 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 3hysB1 ASP 142 H 0.11 0.69 -0.09 -0.55 8.40 8.56 3hysB1 ASP 142 HA -0.01 -0.02 0.48 -0.75 4.63 4.33 3hysB1 ASP 142 HB2 0.05 0.09 -0.00 -0.04 2.71 2.80 3hysB1 ASP 142 HB3 0.01 0.08 0.14 -0.04 2.70 2.89 3hysB1 ALA 143 H 0.00 0.81 0.01 -0.55 8.40 8.67 3hysB1 ALA 143 HA -0.24 -0.00 0.40 -0.75 4.34 3.74 3hysB1 ALA 143 HB3 0.20 0.01 0.08 -0.04 1.41 1.65 3hysB1 ARG 144 H -0.05 0.65 -0.14 -0.55 8.46 8.38 3hysB1 ARG 144 HA 0.01 -0.03 0.42 -0.75 4.34 3.99 3hysB1 ARG 144 HB2 -0.05 -0.01 0.10 -0.04 1.90 1.90 3hysB1 ARG 144 HB3 -0.25 0.13 0.19 -0.04 1.80 1.83 3hysB1 ARG 144 HG2 -0.15 -0.02 -0.26 -0.04 1.67 1.20 3hysB1 ARG 144 HG3 -0.06 -0.04 0.00 -0.04 1.67 1.53 3hysB1 ARG 144 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.06 3hysB1 ARG 144 HD3 -0.41 0.03 -0.02 -0.04 3.22 2.79 3hysB1 ALA 145 H -0.26 0.61 -0.09 -0.55 8.40 8.12 3hysB1 ALA 145 HA -0.15 -0.03 0.47 -0.75 4.34 3.88 3hysB1 ALA 145 HB3 -0.17 0.02 0.12 -0.04 1.41 1.33 3hysB1 ARG 146 H -0.18 0.62 -0.13 -0.55 8.46 8.22 3hysB1 ARG 146 HA -0.14 -0.03 0.31 -0.75 4.34 3.72 3hysB1 ARG 146 HB2 -0.79 0.10 0.11 -0.04 1.90 1.28 3hysB1 ARG 146 HB3 -0.54 -0.07 -0.03 -0.04 1.80 1.12 3hysB1 ARG 146 HG2 -0.24 -0.06 -0.01 -0.04 1.67 1.31 3hysB1 ARG 146 HG3 -0.26 0.12 0.00 -0.04 1.67 1.49 3hysB1 ARG 146 HD2 -0.27 -0.01 -0.05 -0.04 3.22 2.84 3hysB1 ARG 146 HD3 -0.77 -0.01 -0.07 -0.04 3.22 2.33 3hysB1 LEU 147 H 0.09 0.71 -0.10 -0.55 8.37 8.52 3hysB1 LEU 147 HA 0.46 -0.05 0.48 -0.75 4.35 4.49 3hysB1 LEU 147 HB2 0.20 0.20 0.18 -0.04 1.64 2.18 3hysB1 LEU 147 HB3 0.10 0.03 0.04 -0.04 1.64 1.76 3hysB1 LEU 147 HG 0.03 -0.08 0.02 -0.04 1.64 1.57 3hysB1 LEU 147 HD13 0.16 0.01 -0.05 -0.04 0.93 1.01 3hysB1 LEU 147 HD23 0.04 -0.01 -0.09 -0.04 0.89 0.79 3hysB1 LEU 148 H 0.01 0.64 -0.10 -0.55 8.37 8.37 3hysB1 LEU 148 HA 0.03 -0.01 0.23 -0.75 4.35 3.85 3hysB1 LEU 148 HB2 -0.04 0.11 0.15 -0.04 1.64 1.81 3hysB1 LEU 148 HB3 -0.02 -0.06 -0.00 -0.04 1.64 1.51 3hysB1 LEU 148 HG -0.01 0.04 0.04 -0.04 1.64 1.67 3hysB1 LEU 148 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 3hysB1 LEU 148 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3hysB1 GLU 149 H -0.03 0.57 -0.17 -0.55 8.60 8.42 3hysB1 GLU 149 HA -0.06 0.11 0.73 -0.75 4.29 4.31 3hysB1 GLU 149 HB2 -0.07 0.22 0.10 -0.04 2.09 2.30 3hysB1 GLU 149 HB3 -0.09 -0.11 -0.01 -0.04 1.99 1.75 3hysB1 GLU 149 HG2 -0.07 -0.08 0.04 -0.04 2.34 2.19 3hysB1 GLU 149 HG3 -0.05 0.01 -0.06 -0.04 2.34 2.20 3hysB1 ASN 150 H -0.09 0.48 -0.17 -0.55 8.53 8.20 3hysB1 ASN 150 HA -0.28 -0.07 0.91 -0.75 4.76 4.57 3hysB1 ASN 150 HB2 -0.47 0.31 0.08 -0.04 2.88 2.76 3hysB1 ASN 150 HB3 -0.95 -0.16 0.03 -0.04 2.79 1.67 3hysB1 ASN 150 HD21 -0.12 -0.02 -0.05 -0.04 7.03 6.79 3hysB1 ASN 150 HD22 -0.15 0.22 0.06 -0.04 7.74 7.83 3hysB1 PHE 151 H -0.04 0.50 0.05 -0.55 8.34 8.30 3hysB1 PHE 151 HA -0.25 -0.00 0.98 -0.75 4.62 4.60 3hysB1 PHE 151 HB2 -0.16 0.21 0.06 -0.04 3.15 3.23 3hysB1 PHE 151 HB3 -0.20 -0.07 0.06 -0.04 3.06 2.81 3hysB1 PHE 151 HD2 -0.38 0.06 0.04 -0.04 7.28 6.97 3hysB1 PHE 151 HE2 -1.08 0.05 -0.12 -0.04 7.38 6.19 3hysB1 PHE 151 HZ -1.25 0.05 -0.09 -0.04 7.32 5.99 3hysB1 SER 152 H 0.07 0.10 0.08 -0.55 8.46 8.17 3hysB1 SER 152 HA 0.01 0.22 0.46 -0.75 4.49 4.42 3hysB1 SER 152 HB2 0.03 -0.07 -0.08 -0.04 3.95 3.79 3hysB1 SER 152 HB3 0.00 -0.07 -0.56 -0.04 3.93 3.25 3hysB1 ARG 153 H 0.03 0.18 0.12 -0.55 8.46 8.24 3hysB1 ARG 153 HA 0.03 0.15 0.49 -0.75 4.34 4.26 3hysB1 ARG 153 HB2 0.03 -0.06 0.13 -0.04 1.90 1.95 3hysB1 ARG 153 HB3 0.02 0.08 0.05 -0.04 1.80 1.91 3hysB1 ARG 153 HG2 0.02 0.09 0.08 -0.04 1.67 1.83 3hysB1 ARG 153 HG3 0.02 -0.06 0.15 -0.04 1.67 1.74 3hysB1 ARG 153 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 3hysB1 ARG 153 HD3 0.02 0.06 0.03 -0.04 3.22 3.30 3hysB1 LYS 154 H 0.03 0.06 -0.16 -0.55 8.42 7.80 3hysB1 LYS 154 HA 0.03 0.11 0.24 -0.75 4.32 3.94 3hysB1 LYS 154 HB2 0.03 -0.00 0.09 -0.04 1.87 1.94 3hysB1 LYS 154 HB3 0.04 -0.02 0.07 -0.04 1.79 1.84 3hysB1 LYS 154 HG2 0.04 0.04 -0.14 -0.04 1.46 1.35 3hysB1 LYS 154 HG3 0.03 0.02 0.04 -0.04 1.46 1.50 3hysB1 LYS 154 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 3hysB1 LYS 154 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 3hysB1 LYS 154 HE2 0.03 0.04 -0.01 -0.04 2.99 3.00 3hysB1 LYS 154 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 3hysB1 THR 155 H 0.06 0.09 -0.45 -0.55 8.28 7.43 3hysB1 THR 155 HA 0.08 0.11 0.50 -0.75 4.39 4.32 3hysB1 THR 155 HB 0.10 -0.01 0.09 -0.04 4.32 4.46 3hysB1 THR 155 HG23 -0.03 0.01 -0.17 -0.04 1.22 0.99 3hysB1 LEU 156 H 0.04 0.39 -0.23 -0.55 8.37 8.02 3hysB1 LEU 156 HA 0.02 0.03 0.23 -0.75 4.35 3.87 3hysB1 LEU 156 HB2 0.03 0.05 0.05 -0.04 1.64 1.73 3hysB1 LEU 156 HB3 0.02 -0.03 0.04 -0.04 1.64 1.64 3hysB1 LEU 156 HG 0.05 0.17 -0.07 -0.04 1.64 1.75 3hysB1 LEU 156 HD13 0.03 -0.01 -0.08 -0.04 0.93 0.84 3hysB1 LEU 156 HD23 0.05 0.01 -0.15 -0.04 0.89 0.77 3hysB1 ASN 157 H 0.03 0.30 -0.36 -0.55 8.53 7.95 3hysB1 ASN 157 HA 0.01 0.06 0.35 -0.75 4.76 4.43 3hysB1 ASN 157 HB2 0.02 0.07 0.06 -0.04 2.88 2.98 3hysB1 ASN 157 HB3 0.01 -0.04 0.13 -0.04 2.79 2.85 3hysB1 ASN 157 HD21 0.02 -0.06 -0.10 -0.04 7.03 6.85 3hysB1 ASN 157 HD22 0.02 -0.03 -0.07 -0.04 7.74 7.61 3hysB1 ASP 158 H 0.02 0.50 -0.67 -0.55 8.40 7.69 3hysB1 ASP 158 HA -0.01 0.09 0.70 -0.75 4.63 4.66 3hysB1 ASP 158 HB2 0.01 0.08 -0.03 -0.04 2.71 2.72 3hysB1 ASP 158 HB3 0.02 0.12 0.20 -0.04 2.70 3.01 3hysB1 ASP 159 H -0.01 0.29 0.20 -0.55 8.40 8.33 3hysB1 ASP 159 HA -0.02 0.10 0.26 -0.75 4.63 4.22 3hysB1 ASP 159 HB2 -0.02 -0.03 0.12 -0.04 2.71 2.74 3hysB1 ASP 159 HB3 -0.02 0.02 0.02 -0.04 2.70 2.68 3hysB1 VAL 160 H -0.05 0.06 -0.26 -0.55 8.24 7.45 3hysB1 VAL 160 HA -0.08 0.12 0.54 -0.75 4.13 3.96 3hysB1 VAL 160 HB -0.07 -0.03 0.08 -0.04 2.12 2.06 3hysB1 VAL 160 HG13 -0.10 0.02 -0.08 -0.04 0.97 0.77 3hysB1 VAL 160 HG23 -0.05 0.01 0.02 -0.04 0.95 0.90 3hysB1 ALA 161 H -0.09 0.12 -0.09 -0.55 8.40 7.79 3hysB1 ALA 161 HA -0.36 0.05 0.35 -0.75 4.34 3.62 3hysB1 ALA 161 HB3 -0.04 0.05 0.17 -0.04 1.41 1.55 3hysB1 VAL 162 H -0.05 0.62 0.03 -0.55 8.24 8.30 3hysB1 VAL 162 HA 0.01 -0.03 0.40 -0.75 4.13 3.75 3hysB1 VAL 162 HB -0.03 0.04 0.02 -0.04 2.12 2.11 3hysB1 VAL 162 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.80 3hysB1 VAL 162 HG23 0.01 0.09 0.01 -0.04 0.95 1.02 3hysB1 GLY 163 H -0.09 0.46 -0.27 -0.55 8.43 7.98 3hysB1 GLY 163 HA2 -0.07 -0.03 0.52 -0.51 4.01 3.92 3hysB1 GLY 163 HA3 -0.09 0.07 0.34 -0.51 4.01 3.82 3hysB1 ASP 164 H -0.27 0.52 -0.07 -0.55 8.40 8.04 3hysB1 ASP 164 HA -0.23 0.02 0.71 -0.75 4.63 4.38 3hysB1 ASP 164 HB2 -0.84 0.05 0.13 -0.04 2.71 2.01 3hysB1 ASP 164 HB3 -0.45 -0.06 0.06 -0.04 2.70 2.20 3hysB1 TRP 165 H -0.48 0.75 0.12 -0.55 7.97 7.81 3hysB1 TRP 165 HA -0.46 0.01 0.32 -0.75 4.62 3.73 3hysB1 TRP 165 HB2 -0.59 0.03 0.08 -0.04 3.23 2.71 3hysB1 TRP 165 HB3 -0.89 -0.03 0.03 -0.04 3.23 2.30 3hysB1 TRP 165 HD1 -0.56 -0.02 -0.25 -0.04 7.22 6.35 3hysB1 TRP 165 HE1 -0.29 -0.04 -0.03 -0.04 10.20 9.79 3hysB1 TRP 165 HE3 -0.20 -0.01 -0.04 -0.04 7.59 7.31 3hysB1 TRP 165 HZ2 0.00 0.04 0.00 -0.04 7.44 7.44 3hysB1 TRP 165 HZ3 0.24 0.01 -0.06 -0.04 7.13 7.28 3hysB1 TRP 165 HH2 0.20 0.20 -0.07 -0.04 7.19 7.48 3hysB1 ILE 166 H -0.18 0.55 -0.35 -0.55 8.25 7.72 3hysB1 ILE 166 HA -0.20 -0.01 0.29 -0.75 4.18 3.51 3hysB1 ILE 166 HB -0.05 0.12 0.16 -0.04 1.89 2.08 3hysB1 ILE 166 HG12 0.11 -0.06 -0.04 -0.04 1.49 1.45 3hysB1 ILE 166 HG13 -0.04 -0.02 -0.01 -0.04 1.21 1.10 3hysB1 ILE 166 HG23 0.05 -0.02 -0.12 -0.04 0.93 0.80 3hysB1 ILE 166 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 3hysB1 ALA 167 H -0.10 0.66 0.07 -0.55 8.40 8.48 3hysB1 ALA 167 HA 0.01 -0.03 0.60 -0.75 4.34 4.16 3hysB1 ALA 167 HB3 -0.05 -0.00 0.14 -0.04 1.41 1.45 3hysB1 MET 168 H -0.11 0.94 -0.21 -0.55 8.47 8.54 3hysB1 MET 168 HA 0.21 -0.05 0.27 -0.75 4.52 4.20 3hysB1 MET 168 HB2 0.02 0.08 0.03 -0.04 2.15 2.24 3hysB1 MET 168 HB3 0.15 0.07 0.05 -0.04 2.03 2.26 3hysB1 MET 168 HG2 0.42 -0.03 -0.04 -0.04 2.63 2.93 3hysB1 MET 168 HG3 0.34 -0.03 -0.05 -0.04 2.56 2.78 3hysB1 MET 168 HE3 0.05 0.00 -0.04 -0.04 2.10 2.07 3hysB1 PHE 169 H -0.15 0.52 -0.16 -0.55 8.34 8.00 3hysB1 PHE 169 HA 0.20 0.03 0.37 -0.75 4.62 4.46 3hysB1 PHE 169 HB2 0.09 0.15 0.09 -0.04 3.15 3.44 3hysB1 PHE 169 HB3 0.09 -0.08 -0.01 -0.04 3.06 3.03 3hysB1 PHE 169 HD2 0.09 -0.04 -0.04 -0.04 7.28 7.26 3hysB1 PHE 169 HE2 0.07 -0.02 -0.08 -0.04 7.38 7.32 3hysB1 PHE 169 HZ 0.19 -0.05 -0.24 -0.04 7.32 7.17 3hysB1 SER 170 H 0.19 0.48 -0.23 -0.55 8.46 8.36 3hysB1 SER 170 HA 0.13 0.05 0.62 -0.75 4.49 4.54 3hysB1 SER 170 HB2 0.07 0.08 0.07 -0.04 3.95 4.13 3hysB1 SER 170 HB3 0.07 -0.07 0.09 -0.04 3.93 3.98 3hysB1 MET 171 H 0.19 0.35 -0.19 -0.55 8.47 8.27 3hysB1 MET 171 HA -0.02 0.09 0.71 -0.75 4.52 4.55 3hysB1 MET 171 HB2 0.22 0.10 0.09 -0.04 2.15 2.52 3hysB1 MET 171 HB3 -0.08 -0.07 0.08 -0.04 2.03 1.92 3hysB1 MET 171 HG2 -0.00 -0.02 -0.02 -0.04 2.63 2.55 3hysB1 MET 171 HG3 0.06 0.05 -0.05 -0.04 2.56 2.57 3hysB1 MET 171 HE3 0.08 0.02 -0.15 -0.04 2.10 2.00 3hysB1 TRP 172 H 0.36 0.23 -0.37 -0.55 7.97 7.64 3hysB1 TRP 172 HA 0.05 0.11 0.71 -0.75 4.62 4.74 3hysB1 TRP 172 HB2 0.15 0.03 0.06 -0.04 3.23 3.43 3hysB1 TRP 172 HB3 0.04 -0.07 0.08 -0.04 3.23 3.23 3hysB1 TRP 172 HD1 0.13 0.21 -0.09 -0.04 7.22 7.43 3hysB1 TRP 172 HE1 0.18 -0.03 -0.07 -0.04 10.20 10.24 3hysB1 TRP 172 HE3 -0.01 0.04 -0.02 -0.04 7.59 7.56 3hysB1 TRP 172 HZ2 0.23 0.01 -0.06 -0.04 7.44 7.58 3hysB1 TRP 172 HZ3 0.01 -0.18 -0.08 -0.04 7.13 6.84 3hysB1 TRP 172 HH2 0.14 0.05 -0.61 -0.04 7.19 6.73 3hysB1 PRO 173 HA 0.10 0.09 0.58 -0.51 4.44 4.70 3hysB1 PRO 173 HB2 0.04 -0.06 -0.07 -0.04 2.28 2.15 3hysB1 PRO 173 HB3 0.05 0.05 0.07 -0.04 2.02 2.15 3hysB1 PRO 173 HG2 0.00 -0.07 0.02 -0.04 2.03 1.95 3hysB1 PRO 173 HG3 0.01 0.04 0.02 -0.04 2.03 2.05 3hysB1 PRO 173 HD2 -0.05 0.12 -0.15 -0.04 3.68 3.56 3hysB1 PRO 173 HD3 0.03 0.33 -0.33 -0.04 3.65 3.64 3hysB1 ILE 174 H 0.05 0.17 0.13 -0.55 8.25 8.05 3hysB1 ILE 174 HA 0.07 0.17 0.92 -0.75 4.18 4.58 3hysB1 ILE 174 HB 0.02 -0.05 0.16 -0.04 1.89 1.98 3hysB1 ILE 174 HG12 0.06 0.10 -0.09 -0.04 1.49 1.51 3hysB1 ILE 174 HG13 -0.01 -0.05 -0.01 -0.04 1.21 1.10 3hysB1 ILE 174 HG23 0.04 0.02 -0.07 -0.04 0.93 0.89 3hysB1 ILE 174 HD13 0.07 0.01 -0.08 -0.04 0.88 0.83 3hysB1 LYS 175 H 0.05 0.15 0.07 -0.55 8.42 8.13 3hysB1 LYS 175 HA 0.04 0.10 0.39 -0.75 4.32 4.09 3hysB1 LYS 175 HB2 0.03 0.02 -0.02 -0.04 1.87 1.86 3hysB1 LYS 175 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 3hysB1 LYS 175 HG2 0.05 0.14 -0.32 -0.04 1.46 1.29 3hysB1 LYS 175 HG3 0.03 0.00 -0.01 -0.04 1.46 1.44 3hysB1 LYS 175 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.64 3hysB1 LYS 175 HD3 0.03 -0.06 -0.06 -0.04 1.68 1.56 3hysB1 LYS 175 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 3hysB1 LYS 175 HE3 0.03 0.03 -0.02 -0.04 2.99 2.98 3hysB1 SER 176 H 0.05 0.15 0.15 -0.55 8.46 8.26 3hysB1 SER 176 HA 0.07 0.03 0.55 -0.75 4.49 4.39 3hysB1 SER 176 HB2 0.07 0.02 0.12 -0.04 3.95 4.12 3hysB1 SER 176 HB3 0.08 0.00 0.20 -0.04 3.93 4.18 3hysB1 THR 177 H 0.06 0.13 0.30 -0.55 8.28 8.22 3hysB1 THR 177 HA 0.11 0.27 0.91 -0.75 4.39 4.92 3hysB1 THR 177 HB 0.07 0.21 0.20 -0.04 4.32 4.75 3hysB1 THR 177 HG23 0.05 0.01 -0.17 -0.04 1.22 1.07 3hysB1 PRO 178 HA -0.00 0.05 0.49 -0.51 4.44 4.46 3hysB1 PRO 178 HB2 0.08 0.12 -0.09 -0.04 2.28 2.35 3hysB1 PRO 178 HB3 0.07 -0.00 0.03 -0.04 2.02 2.07 3hysB1 PRO 178 HG2 0.08 0.05 0.10 -0.04 2.03 2.22 3hysB1 PRO 178 HG3 0.13 0.04 0.07 -0.04 2.03 2.23 3hysB1 PRO 178 HD2 0.08 0.21 0.28 -0.04 3.68 4.21 3hysB1 PRO 178 HD3 0.10 0.13 0.23 -0.04 3.65 4.07 3hysB1 GLY 179 H 0.08 0.57 0.04 -0.55 8.43 8.58 3hysB1 GLY 179 HA2 0.28 0.18 0.54 -0.51 4.01 4.50 3hysB1 GLY 179 HA3 0.14 0.16 0.41 -0.51 4.01 4.22 3hysB1 LEU 180 H 0.04 0.12 -0.09 -0.55 8.37 7.89 3hysB1 LEU 180 HA 0.05 -0.00 0.47 -0.75 4.35 4.11 3hysB1 LEU 180 HB2 0.03 0.06 0.20 -0.04 1.64 1.89 3hysB1 LEU 180 HB3 -0.02 0.03 0.19 -0.04 1.64 1.80 3hysB1 LEU 180 HG -0.01 -0.00 -0.12 -0.04 1.64 1.46 3hysB1 LEU 180 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 3hysB1 LEU 180 HD23 0.02 0.04 -0.09 -0.04 0.89 0.82 3hysB1 ARG 181 H -0.18 0.45 -0.22 -0.55 8.46 7.96 3hysB1 ARG 181 HA -0.30 0.04 0.38 -0.75 4.34 3.71 3hysB1 ARG 181 HB2 -1.28 0.01 0.09 -0.04 1.90 0.69 3hysB1 ARG 181 HB3 -0.51 0.14 0.20 -0.04 1.80 1.58 3hysB1 ARG 181 HG2 -0.88 0.01 -0.01 -0.04 1.67 0.75 3hysB1 ARG 181 HG3 -0.33 -0.02 -0.19 -0.04 1.67 1.10 3hysB1 ARG 181 HD2 -0.28 -0.05 0.11 -0.04 3.22 2.97 3hysB1 ARG 181 HD3 -0.45 0.02 0.03 -0.04 3.22 2.78 3hysB1 CYS 182 H -0.15 0.55 -0.05 -0.55 8.50 8.30 3hysB1 CYS 182 HA -0.25 0.02 0.43 -0.75 4.58 4.02 3hysB1 CYS 182 HB2 -0.27 0.00 0.20 -0.04 2.97 2.86 3hysB1 CYS 182 HB3 -0.35 0.18 0.17 -0.04 2.97 2.93 3hysB1 GLN 183 H 0.02 0.50 -0.27 -0.55 8.47 8.17 3hysB1 GLN 183 HA 0.15 -0.00 0.41 -0.75 4.36 4.16 3hysB1 GLN 183 HB2 0.09 0.16 0.11 -0.04 2.15 2.46 3hysB1 GLN 183 HB3 0.13 -0.13 0.02 -0.04 2.02 1.99 3hysB1 GLN 183 HG2 0.35 -0.03 0.00 -0.04 2.40 2.69 3hysB1 GLN 183 HG3 0.33 0.30 0.06 -0.04 2.39 3.04 3hysB1 GLN 183 HE21 0.06 -0.08 -0.23 -0.04 6.97 6.68 3hysB1 GLN 183 HE22 0.10 0.50 -0.11 -0.04 7.69 8.13 3hysB1 LEU 184 H -0.05 0.38 -0.54 -0.55 8.37 7.62 3hysB1 LEU 184 HA 0.06 -0.02 0.46 -0.75 4.35 4.09 3hysB1 LEU 184 HB2 -0.09 0.04 0.14 -0.04 1.64 1.69 3hysB1 LEU 184 HB3 -0.09 0.15 0.09 -0.04 1.64 1.75 3hysB1 LEU 184 HG -0.04 -0.03 -0.04 -0.04 1.64 1.49 3hysB1 LEU 184 HD13 -0.11 -0.02 0.02 -0.04 0.93 0.78 3hysB1 LEU 184 HD23 -0.14 0.02 -0.00 -0.04 0.89 0.72 3hysB1 ASP 185 H -0.07 0.40 -0.33 -0.55 8.40 7.85 3hysB1 ASP 185 HA -0.02 0.07 0.47 -0.75 4.63 4.40 3hysB1 ASP 185 HB2 -0.10 0.19 0.08 -0.04 2.71 2.83 3hysB1 ASP 185 HB3 -0.04 -0.09 0.09 -0.04 2.70 2.62 3hysB1 CYS 186 H 0.04 0.33 -0.44 -0.55 8.50 7.89 3hysB1 CYS 186 HA 0.16 -0.06 0.66 -0.75 4.58 4.58 3hysB1 CYS 186 HB2 0.18 0.11 0.20 -0.04 2.97 3.42 3hysB1 CYS 186 HB3 0.23 -0.09 0.07 -0.04 2.97 3.15 3hysB1 ALA 187 H 0.04 0.66 -0.01 -0.55 8.40 8.54 3hysB1 ALA 187 HA -0.47 0.05 0.54 -0.75 4.34 3.70 3hysB1 ALA 187 HB3 -0.10 0.02 -0.11 -0.04 1.41 1.18 3hysB1 PRO 188 HA -0.14 0.01 0.35 -0.51 4.44 4.15 3hysB1 PRO 188 HB2 -0.15 -0.06 -0.46 -0.04 2.28 1.56 3hysB1 PRO 188 HB3 -0.11 0.08 -0.16 -0.04 2.02 1.80 3hysB1 PRO 188 HG2 -0.25 0.07 -0.14 -0.04 2.03 1.67 3hysB1 PRO 188 HG3 -0.54 0.10 -0.11 -0.04 2.03 1.44 3hysB1 PRO 188 HD2 -0.38 0.11 0.10 -0.04 3.68 3.47 3hysB1 PRO 188 HD3 -1.07 0.12 0.13 -0.04 3.65 2.79 3hysB1 GLN 189 H 0.03 0.06 0.22 -0.55 8.47 8.23 3hysB1 GLN 189 HA -0.02 0.21 0.87 -0.75 4.36 4.66 3hysB1 GLN 189 HB2 0.02 -0.03 -0.02 -0.04 2.15 2.08 3hysB1 GLN 189 HB3 0.00 0.02 0.15 -0.04 2.02 2.15 3hysB1 GLN 189 HG2 0.02 0.06 -0.10 -0.04 2.40 2.34 3hysB1 GLN 189 HG3 0.05 -0.06 0.06 -0.04 2.39 2.41 3hysB1 GLN 189 HE21 -0.00 -0.03 0.04 -0.04 6.97 6.94 3hysB1 GLN 189 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.60 3hysB1 THR 190 H 0.01 0.03 0.11 -0.55 8.28 7.88 3hysB1 THR 190 HA -0.01 0.22 0.69 -0.75 4.39 4.54 3hysB1 THR 190 HB -0.01 -0.03 0.16 -0.04 4.32 4.40 3hysB1 THR 190 HG23 0.01 0.01 -0.15 -0.04 1.22 1.06 3hysB1 ASN 191 H -0.02 0.21 0.14 -0.55 8.53 8.31 3hysB1 ASN 191 HA -0.04 0.01 0.72 -0.75 4.76 4.69 3hysB1 ASN 191 HB2 -0.03 0.01 0.14 -0.04 2.88 2.96 3hysB1 ASN 191 HB3 -0.03 0.05 0.23 -0.04 2.79 3.00 3hysB1 ASN 191 HD21 -0.02 0.04 -0.00 -0.04 7.03 7.00 3hysB1 ASN 191 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 3hysB1 ARG 192 H -0.11 0.83 0.48 -0.55 8.46 9.11 3hysB1 ARG 192 HA -0.19 0.14 0.86 -0.75 4.34 4.40 3hysB1 ARG 192 HB2 -0.34 0.07 0.07 -0.04 1.90 1.66 3hysB1 ARG 192 HB3 -0.47 -0.00 0.09 -0.04 1.80 1.38 3hysB1 ARG 192 HG2 0.04 0.07 -0.13 -0.04 1.67 1.60 3hysB1 ARG 192 HG3 0.34 -0.02 -0.05 -0.04 1.67 1.89 3hysB1 ARG 192 HD2 -0.02 0.07 -0.18 -0.04 3.22 3.05 3hysB1 ARG 192 HD3 0.10 -0.10 -0.11 -0.04 3.22 3.06 3hysB1 LEU 193 H -0.17 0.04 0.01 -0.55 8.37 7.69 3hysB1 LEU 193 HA -0.21 0.08 0.46 -0.75 4.35 3.92 3hysB1 LEU 193 HB2 -0.05 0.00 0.04 -0.04 1.64 1.58 3hysB1 LEU 193 HB3 -0.02 0.11 0.01 -0.04 1.64 1.70 3hysB1 LEU 193 HG -0.05 -0.08 -0.00 -0.04 1.64 1.47 3hysB1 LEU 193 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.84 3hysB1 LEU 193 HD23 0.04 0.02 -0.09 -0.04 0.89 0.82 3hysB1 PRO 194 HA -0.02 0.12 0.39 -0.51 4.44 4.42 3hysB1 PRO 194 HB2 -0.04 0.02 -0.03 -0.04 2.28 2.20 3hysB1 PRO 194 HB3 -0.02 0.06 0.03 -0.04 2.02 2.04 3hysB1 PRO 194 HG2 -0.03 0.03 0.01 -0.04 2.03 2.00 3hysB1 PRO 194 HG3 -0.03 0.05 -0.01 -0.04 2.03 2.00 3hysB1 PRO 194 HD2 -0.09 0.20 -0.24 -0.04 3.68 3.50 3hysB1 PRO 194 HD3 -0.07 -0.01 -0.03 -0.04 3.65 3.51 3hysB1 ALA 195 H -0.12 0.12 -0.23 -0.55 8.40 7.62 3hysB1 ALA 195 HA 0.01 0.09 0.56 -0.75 4.34 4.24 3hysB1 ALA 195 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 3hysB1 TYR 196 H -0.11 0.35 -0.27 -0.55 8.29 7.71 3hysB1 TYR 196 HA 0.00 0.08 0.37 -0.75 4.56 4.26 3hysB1 TYR 196 HB2 0.01 0.07 0.04 -0.04 3.06 3.14 3hysB1 TYR 196 HB3 0.01 0.01 -0.01 -0.04 2.98 2.95 3hysB1 TYR 196 HD2 0.02 0.01 -0.21 -0.04 7.15 6.93 3hysB1 TYR 196 HE2 0.05 -0.06 -0.12 -0.04 6.85 6.67 3hysB1 ARG 197 H 0.07 0.24 -0.20 -0.55 8.46 8.02 3hysB1 ARG 197 HA 0.06 0.34 0.53 -0.75 4.34 4.51 3hysB1 ARG 197 HB2 0.02 0.16 0.14 -0.04 1.90 2.18 3hysB1 ARG 197 HB3 0.02 -0.06 0.08 -0.04 1.80 1.80 3hysB1 ARG 197 HG2 0.03 0.32 0.16 -0.04 1.67 2.14 3hysB1 ARG 197 HG3 0.03 -0.02 0.06 -0.04 1.67 1.69 3hysB1 ARG 197 HD2 0.01 -0.05 0.03 -0.04 3.22 3.16 3hysB1 ARG 197 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 3hysB1 ASN 198 H 0.06 0.26 -0.55 -0.55 8.53 7.76 3hysB1 ASN 198 HA 0.03 0.16 0.76 -0.75 4.76 4.95 3hysB1 ASN 198 HB2 0.04 0.12 0.08 -0.04 2.88 3.07 3hysB1 ASN 198 HB3 0.02 -0.06 0.18 -0.04 2.79 2.89 3hysB1 ASN 198 HD21 0.01 -0.07 -0.05 -0.04 7.03 6.88 3hysB1 ASN 198 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 3hysB1 ILE 199 H 0.05 0.60 -0.26 -0.55 8.25 8.10 3hysB1 ILE 199 HA 0.02 0.08 0.74 -0.75 4.18 4.27 3hysB1 ILE 199 HB 0.01 0.10 0.13 -0.04 1.89 2.08 3hysB1 ILE 199 HG12 -0.01 0.06 -0.29 -0.04 1.49 1.21 3hysB1 ILE 199 HG13 0.05 0.01 -0.17 -0.04 1.21 1.06 3hysB1 ILE 199 HG23 -0.02 -0.00 -0.19 -0.04 0.93 0.67 3hysB1 ILE 199 HD13 -0.10 -0.03 -0.06 -0.04 0.88 0.65 3hysB1 ALA 200 H 0.01 0.14 0.19 -0.55 8.40 8.19 3hysB1 ALA 200 HA 0.02 0.11 0.47 -0.75 4.34 4.18 3hysB1 ALA 200 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 3hysB1 ALA 201 H 0.01 -0.02 -0.09 -0.55 8.40 7.75 3hysB1 ALA 201 HA 0.03 0.08 0.25 -0.75 4.34 3.95 3hysB1 ALA 201 HB3 0.02 0.03 -0.06 -0.04 1.41 1.36 3hysB1 PRO 202 HA 0.11 0.24 0.77 -0.51 4.44 5.05 3hysB1 PRO 202 HB2 0.16 -0.06 0.08 -0.04 2.28 2.41 3hysB1 PRO 202 HB3 0.16 0.01 0.14 -0.04 2.02 2.30 3hysB1 PRO 202 HG2 0.01 -0.01 0.14 -0.04 2.03 2.12 3hysB1 PRO 202 HG3 0.04 0.01 0.14 -0.04 2.03 2.18 3hysB1 PRO 202 HD2 0.05 0.37 0.37 -0.04 3.68 4.43 3hysB1 PRO 202 HD3 0.03 0.07 0.20 -0.04 3.65 3.91 3hysB1 VAL 203 H 0.09 0.60 0.22 -0.55 8.24 8.60 3hysB1 VAL 203 HA -0.03 0.17 0.87 -0.75 4.13 4.39 3hysB1 VAL 203 HB -0.05 -0.02 -0.09 -0.04 2.12 1.92 3hysB1 VAL 203 HG13 -0.13 -0.06 -0.34 -0.04 0.97 0.40 3hysB1 VAL 203 HG23 -0.02 0.04 -0.38 -0.04 0.95 0.56 3hysB1 LEU 204 H -0.85 0.53 0.32 -0.55 8.37 7.83 3hysB1 LEU 204 HA -0.47 0.22 1.04 -0.75 4.35 4.39 3hysB1 LEU 204 HB2 -1.65 0.05 0.09 -0.04 1.64 0.09 3hysB1 LEU 204 HB3 -0.93 -0.05 0.22 -0.04 1.64 0.84 3hysB1 LEU 204 HG -0.36 -0.08 -0.40 -0.04 1.64 0.76 3hysB1 LEU 204 HD13 -0.28 0.02 -0.09 -0.04 0.93 0.54 3hysB1 LEU 204 HD23 -0.31 -0.02 -0.13 -0.04 0.89 0.38 3hysB1 VAL 205 H -0.19 0.76 0.31 -0.55 8.24 8.57 3hysB1 VAL 205 HA -0.15 0.21 0.94 -0.75 4.13 4.36 3hysB1 VAL 205 HB 0.09 -0.06 0.10 -0.04 2.12 2.21 3hysB1 VAL 205 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 3hysB1 VAL 205 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 3hysB1 ILE 206 H -0.22 0.65 0.34 -0.55 8.25 8.48 3hysB1 ILE 206 HA -0.39 0.38 1.09 -0.75 4.18 4.50 3hysB1 ILE 206 HB -0.28 -0.12 0.12 -0.04 1.89 1.56 3hysB1 ILE 206 HG12 -0.21 0.08 -0.16 -0.04 1.49 1.16 3hysB1 ILE 206 HG13 -0.22 0.01 -0.32 -0.04 1.21 0.65 3hysB1 ILE 206 HG23 -0.20 -0.02 -0.15 -0.04 0.93 0.52 3hysB1 ILE 206 HD13 -0.03 -0.01 -0.11 -0.04 0.88 0.69 3hysB1 GLY 207 H -0.46 0.79 0.46 -0.55 8.43 8.69 3hysB1 GLY 207 HA2 -0.21 0.03 0.99 -0.51 4.01 4.30 3hysB1 GLY 207 HA3 0.12 0.03 0.39 -0.51 4.01 4.03 3hysB1 PHE 208 H -0.07 0.19 0.21 -0.55 8.34 8.11 3hysB1 PHE 208 HA 0.01 0.21 1.09 -0.75 4.62 5.18 3hysB1 PHE 208 HB2 0.01 -0.08 -0.02 -0.04 3.15 3.03 3hysB1 PHE 208 HB3 -0.01 0.10 -0.15 -0.04 3.06 2.96 3hysB1 PHE 208 HD2 -0.00 0.05 -0.02 -0.04 7.28 7.26 3hysB1 PHE 208 HE2 0.06 0.10 -0.09 -0.04 7.38 7.40 3hysB1 PHE 208 HZ 0.21 0.04 -0.10 -0.04 7.32 7.43 3hysB1 ALA 209 H 0.15 0.61 0.34 -0.55 8.40 8.95 3hysB1 ALA 209 HA 0.11 0.03 0.16 -0.75 4.34 3.88 3hysB1 ALA 209 HB3 0.07 -0.05 0.16 -0.04 1.41 1.55 3hysB1 ASP 210 H 0.07 0.36 0.02 -0.55 8.40 8.30 3hysB1 ASP 210 HA 0.04 0.21 0.63 -0.75 4.63 4.76 3hysB1 ASP 210 HB2 0.02 -0.01 -0.31 -0.04 2.71 2.37 3hysB1 ASP 210 HB3 0.02 0.08 0.11 -0.04 2.70 2.87 3hysB1 ASP 211 H 0.10 0.53 -0.35 -0.55 8.40 8.14 3hysB1 ASP 211 HA 0.05 -0.14 0.31 -0.75 4.63 4.09 3hysB1 ASP 211 HB2 0.23 0.02 0.02 -0.04 2.71 2.94 3hysB1 ASP 211 HB3 0.09 0.09 0.08 -0.04 2.70 2.92 3hysB1 VAL 212 H -0.05 0.20 0.27 -0.55 8.24 8.12 3hysB1 VAL 212 HA -0.02 0.22 0.96 -0.75 4.13 4.53 3hysB1 VAL 212 HB -0.03 -0.02 0.12 -0.04 2.12 2.15 3hysB1 VAL 212 HG13 -0.00 0.03 0.01 -0.04 0.97 0.97 3hysB1 VAL 212 HG23 -0.07 0.03 0.04 -0.04 0.95 0.90 3hysB1 VAL 213 H -0.25 0.00 0.04 -0.55 8.24 7.49 3hysB1 VAL 213 HA -0.31 0.18 0.68 -0.75 4.13 3.93 3hysB1 VAL 213 HB -1.31 -0.09 0.11 -0.04 2.12 0.79 3hysB1 VAL 213 HG13 -0.93 0.01 -0.07 -0.04 0.97 -0.06 3hysB1 VAL 213 HG23 -0.35 0.04 0.05 -0.04 0.95 0.65 3hysB1 THR 214 H -0.17 0.02 -0.26 -0.55 8.28 7.32 3hysB1 THR 214 HA -0.16 0.17 0.59 -0.75 4.39 4.23 3hysB1 THR 214 HB 0.06 -0.12 0.09 -0.04 4.32 4.31 3hysB1 THR 214 HG23 -0.08 0.03 -0.35 -0.04 1.22 0.78 3hysB1 PRO 215 HA 0.00 0.40 0.40 -0.51 4.44 4.73 3hysB1 PRO 215 HB2 -0.11 -0.15 0.04 -0.04 2.28 2.02 3hysB1 PRO 215 HB3 0.10 0.11 0.12 -0.04 2.02 2.32 3hysB1 PRO 215 HG2 0.05 -0.03 0.02 -0.04 2.03 2.03 3hysB1 PRO 215 HG3 0.01 0.19 -0.02 -0.04 2.03 2.17 3hysB1 PRO 215 HD2 -0.15 0.00 0.02 -0.04 3.68 3.51 3hysB1 PRO 215 HD3 -0.10 0.24 -0.54 -0.04 3.65 3.20 3hysB1 PRO 216 HA 0.04 -0.01 0.41 -0.51 4.44 4.37 3hysB1 PRO 216 HB2 0.13 0.04 0.01 -0.04 2.28 2.41 3hysB1 PRO 216 HB3 0.16 -0.04 -0.07 -0.04 2.02 2.03 3hysB1 PRO 216 HG2 0.11 0.03 0.13 -0.04 2.03 2.25 3hysB1 PRO 216 HG3 0.10 0.17 0.06 -0.04 2.03 2.32 3hysB1 PRO 216 HD2 0.08 0.12 0.28 -0.04 3.68 4.12 3hysB1 PRO 216 HD3 0.06 0.27 0.31 -0.04 3.65 4.25 3hysB1 TYR 217 H 0.11 0.18 -0.20 -0.55 8.29 7.83 3hysB1 TYR 217 HA -0.19 0.07 0.19 -0.75 4.56 3.87 3hysB1 TYR 217 HB2 -0.08 0.06 0.07 -0.04 3.06 3.06 3hysB1 TYR 217 HB3 -0.05 0.03 0.08 -0.04 2.98 2.99 3hysB1 TYR 217 HD2 -0.04 0.00 -0.14 -0.04 7.15 6.94 3hysB1 TYR 217 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.75 3hysB1 LEU 218 H -0.67 0.47 -0.39 -0.55 8.37 7.24 3hysB1 LEU 218 HA -0.32 0.00 0.51 -0.75 4.35 3.79 3hysB1 LEU 218 HB2 -0.31 0.28 0.05 -0.04 1.64 1.62 3hysB1 LEU 218 HB3 -0.21 -0.13 0.12 -0.04 1.64 1.39 3hysB1 LEU 218 HG -1.12 -0.02 0.01 -0.04 1.64 0.46 3hysB1 LEU 218 HD13 -0.20 -0.02 0.01 -0.04 0.93 0.67 3hysB1 LEU 218 HD23 -0.16 -0.03 0.03 -0.04 0.89 0.68 3hysB1 GLY 219 H -0.13 0.38 -0.04 -0.55 8.43 8.09 3hysB1 GLY 219 HA2 -0.02 0.04 0.48 -0.51 4.01 4.01 3hysB1 GLY 219 HA3 0.05 0.01 0.26 -0.51 4.01 3.82 3hysB1 ARG 220 H -0.33 0.33 -0.23 -0.55 8.46 7.67 3hysB1 ARG 220 HA -0.39 0.04 0.32 -0.75 4.34 3.57 3hysB1 ARG 220 HB2 -1.05 -0.05 0.02 -0.04 1.90 0.78 3hysB1 ARG 220 HB3 -0.28 0.13 0.09 -0.04 1.80 1.70 3hysB1 ARG 220 HG2 -0.17 0.02 -0.06 -0.04 1.67 1.43 3hysB1 ARG 220 HG3 -0.35 0.00 0.01 -0.04 1.67 1.29 3hysB1 ARG 220 HD2 -0.13 0.00 -0.04 -0.04 3.22 3.02 3hysB1 ARG 220 HD3 -0.12 0.03 -0.03 -0.04 3.22 3.06 3hysB1 GLU 221 H -0.09 0.23 -0.35 -0.55 8.60 7.84 3hysB1 GLU 221 HA -0.02 0.08 0.32 -0.75 4.29 3.92 3hysB1 GLU 221 HB2 -0.01 0.01 0.05 -0.04 2.09 2.10 3hysB1 GLU 221 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 3hysB1 GLU 221 HG2 0.05 0.01 -0.00 -0.04 2.34 2.36 3hysB1 GLU 221 HG3 0.04 0.21 0.11 -0.04 2.34 2.65 3hysB1 VAL 222 H -0.00 0.24 -0.40 -0.55 8.24 7.53 3hysB1 VAL 222 HA 0.12 0.02 0.44 -0.75 4.13 3.96 3hysB1 VAL 222 HB 0.03 0.06 0.01 -0.04 2.12 2.18 3hysB1 VAL 222 HG13 0.03 0.02 -0.25 -0.04 0.97 0.73 3hysB1 VAL 222 HG23 0.14 -0.00 -0.26 -0.04 0.95 0.79 3hysB1 ALA 223 H 0.03 0.50 -0.10 -0.55 8.40 8.28 3hysB1 ALA 223 HA 0.02 0.05 0.32 -0.75 4.34 3.97 3hysB1 ALA 223 HB3 0.07 -0.02 -0.17 -0.04 1.41 1.25 3hysB1 ASP 224 H -0.00 0.48 -0.17 -0.55 8.40 8.16 3hysB1 ASP 224 HA 0.01 0.07 0.32 -0.75 4.63 4.28 3hysB1 ASP 224 HB2 0.00 -0.01 0.05 -0.04 2.71 2.71 3hysB1 ASP 224 HB3 0.00 -0.04 -0.00 -0.04 2.70 2.62 3hysB1 ALA 225 H 0.04 0.28 -0.34 -0.55 8.40 7.83 3hysB1 ALA 225 HA 0.04 -0.06 0.25 -0.75 4.34 3.81 3hysB1 ALA 225 HB3 0.09 -0.02 0.06 -0.04 1.41 1.50 3hysB1 LEU 226 H 0.05 0.33 -0.24 -0.55 8.37 7.97 3hysB1 LEU 226 HA 0.05 0.20 0.35 -0.75 4.35 4.20 3hysB1 LEU 226 HB2 0.01 -0.03 0.09 -0.04 1.64 1.67 3hysB1 LEU 226 HB3 0.01 0.03 -0.07 -0.04 1.64 1.57 3hysB1 LEU 226 HG 0.05 -0.03 -0.05 -0.04 1.64 1.56 3hysB1 LEU 226 HD13 -0.05 -0.05 -0.22 -0.04 0.93 0.56 3hysB1 LEU 226 HD23 -0.06 0.05 -0.05 -0.04 0.89 0.79 3hysB1 PRO 227 HA 0.02 0.04 0.33 -0.51 4.44 4.33 3hysB1 PRO 227 HB2 0.02 0.01 0.06 -0.04 2.28 2.34 3hysB1 PRO 227 HB3 0.02 -0.09 0.14 -0.04 2.02 2.04 3hysB1 PRO 227 HG2 0.02 -0.03 -0.02 -0.04 2.03 1.97 3hysB1 PRO 227 HG3 0.03 0.08 0.19 -0.04 2.03 2.29 3hysB1 PRO 227 HD2 0.03 0.51 0.26 -0.04 3.68 4.44 3hysB1 PRO 227 HD3 0.04 0.13 0.32 -0.04 3.65 4.10 3hysB1 ASN 228 H 0.02 0.25 -0.21 -0.55 8.53 8.05 3hysB1 ASN 228 HA 0.03 0.15 0.85 -0.75 4.76 5.04 3hysB1 ASN 228 HB2 0.04 0.35 -0.09 -0.04 2.88 3.14 3hysB1 ASN 228 HB3 0.06 -0.18 0.17 -0.04 2.79 2.80 3hysB1 ASN 228 HD21 0.02 -0.14 -0.03 -0.04 7.03 6.83 3hysB1 ASN 228 HD22 0.02 0.26 0.05 -0.04 7.74 8.03 3hysB1 GLY 229 H 0.02 0.60 -0.38 -0.55 8.43 8.13 3hysB1 GLY 229 HA2 -0.03 0.24 0.78 -0.51 4.01 4.49 3hysB1 GLY 229 HA3 -0.01 -0.03 0.28 -0.51 4.01 3.74 3hysB1 ARG 230 H -0.09 0.56 0.47 -0.55 8.46 8.86 3hysB1 ARG 230 HA 0.02 0.16 0.52 -0.75 4.34 4.29 3hysB1 ARG 230 HB2 0.01 -0.07 0.19 -0.04 1.90 1.99 3hysB1 ARG 230 HB3 0.01 0.12 -0.06 -0.04 1.80 1.82 3hysB1 ARG 230 HG2 -0.07 -0.04 -0.21 -0.04 1.67 1.31 3hysB1 ARG 230 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.58 3hysB1 ARG 230 HD2 -0.24 -0.13 0.13 -0.04 3.22 2.94 3hysB1 ARG 230 HD3 -0.06 -0.03 -0.03 -0.04 3.22 3.05 3hysB1 TYR 231 H 0.09 0.21 0.18 -0.55 8.29 8.21 3hysB1 TYR 231 HA -0.09 0.23 0.98 -0.75 4.56 4.92 3hysB1 TYR 231 HB2 -0.04 0.01 -0.07 -0.04 3.06 2.92 3hysB1 TYR 231 HB3 -0.03 0.01 0.07 -0.04 2.98 2.98 3hysB1 TYR 231 HD2 -0.05 0.04 -0.28 -0.04 7.15 6.82 3hysB1 TYR 231 HE2 -0.05 -0.06 -0.17 -0.04 6.85 6.53 3hysB1 LEU 232 H -0.81 0.63 0.39 -0.55 8.37 8.04 3hysB1 LEU 232 HA -0.33 0.15 0.91 -0.75 4.35 4.32 3hysB1 LEU 232 HB2 -0.20 0.09 -0.18 -0.04 1.64 1.31 3hysB1 LEU 232 HB3 -0.29 0.01 0.05 -0.04 1.64 1.37 3hysB1 LEU 232 HG -0.17 -0.01 -0.19 -0.04 1.64 1.23 3hysB1 LEU 232 HD13 -0.08 0.00 0.10 -0.04 0.93 0.91 3hysB1 LEU 232 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.68 3hysB1 GLN 233 H -0.20 0.24 0.19 -0.55 8.47 8.15 3hysB1 GLN 233 HA -0.24 0.23 1.13 -0.75 4.36 4.72 3hysB1 GLN 233 HB2 0.15 -0.01 -0.09 -0.04 2.15 2.16 3hysB1 GLN 233 HB3 0.04 0.02 0.06 -0.04 2.02 2.10 3hysB1 GLN 233 HG2 0.07 -0.05 -0.31 -0.04 2.40 2.07 3hysB1 GLN 233 HG3 0.09 0.05 -0.11 -0.04 2.39 2.37 3hysB1 GLN 233 HE21 0.10 0.02 -0.03 -0.04 6.97 7.02 3hysB1 GLN 233 HE22 0.09 -0.04 -0.08 -0.04 7.69 7.61 3hysB1 ILE 234 H 0.05 0.63 0.42 -0.55 8.25 8.80 3hysB1 ILE 234 HA 0.04 0.28 1.01 -0.75 4.18 4.76 3hysB1 ILE 234 HB 0.26 -0.16 0.13 -0.04 1.89 2.08 3hysB1 ILE 234 HG12 0.11 0.03 -0.05 -0.04 1.49 1.53 3hysB1 ILE 234 HG13 0.31 -0.05 -0.09 -0.04 1.21 1.34 3hysB1 ILE 234 HG23 0.07 0.07 -0.06 -0.04 0.93 0.97 3hysB1 ILE 234 HD13 0.04 0.03 -0.21 -0.04 0.88 0.69 3hysB1 PRO 235 HA 0.06 -0.02 0.59 -0.51 4.44 4.56 3hysB1 PRO 235 HB2 0.03 0.04 -0.04 -0.04 2.28 2.27 3hysB1 PRO 235 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 3hysB1 PRO 235 HG2 0.03 0.06 0.08 -0.04 2.03 2.16 3hysB1 PRO 235 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 3hysB1 PRO 235 HD2 0.04 0.09 0.20 -0.04 3.68 3.97 3hysB1 PRO 235 HD3 0.03 0.28 0.32 -0.04 3.65 4.24 3hysB1 ASP 236 H 0.04 0.12 0.21 -0.55 8.40 8.22 3hysB1 ASP 236 HA 0.03 -0.07 0.34 -0.75 4.63 4.18 3hysB1 ASP 236 HB2 0.03 0.28 -0.19 -0.04 2.71 2.79 3hysB1 ASP 236 HB3 0.03 -0.05 0.21 -0.04 2.70 2.84 3hysB1 ALA 237 H 0.04 0.06 -0.10 -0.55 8.40 7.86 3hysB1 ALA 237 HA -0.09 0.15 0.86 -0.75 4.34 4.51 3hysB1 ALA 237 HB3 -0.11 0.03 -0.01 -0.04 1.41 1.28 3hysB1 GLY 238 H -0.19 0.10 -0.03 -0.55 8.43 7.77 3hysB1 GLY 238 HA2 -0.04 0.14 0.15 -0.51 4.01 3.76 3hysB1 GLY 238 HA3 -0.19 0.16 -0.23 -0.51 4.01 3.25 3hysB1 HIS 239 H -0.07 0.27 0.05 -0.55 8.41 8.12 3hysB1 HIS 239 HA 0.08 0.02 0.41 -0.75 4.63 4.39 3hysB1 HIS 239 HB2 -0.12 -0.05 0.27 -0.04 3.26 3.32 3hysB1 HIS 239 HB3 -0.23 0.10 0.15 -0.04 3.20 3.18 3hysB1 HIS 239 HD2 -0.14 0.08 -0.05 -0.04 6.97 6.82 3hysB1 HIS 239 HE1 -0.06 0.09 0.06 -0.04 7.75 7.79 3hysB1 LEU 240 H -0.60 0.56 -0.17 -0.55 8.37 7.62 3hysB1 LEU 240 HA -0.63 0.15 0.75 -0.75 4.35 3.87 3hysB1 LEU 240 HB2 -1.23 0.12 0.07 -0.04 1.64 0.56 3hysB1 LEU 240 HB3 -0.93 -0.06 0.16 -0.04 1.64 0.77 3hysB1 LEU 240 HG -0.56 -0.04 -0.07 -0.04 1.64 0.93 3hysB1 LEU 240 HD13 -0.64 0.03 -0.05 -0.04 0.93 0.23 3hysB1 LEU 240 HD23 -0.52 0.02 -0.03 -0.04 0.89 0.32 3hysB1 GLY 241 H -1.06 0.38 -0.61 -0.55 8.43 6.60 3hysB1 GLY 241 HA2 -0.67 -0.06 0.29 -0.51 4.01 3.06 3hysB1 GLY 241 HA3 -2.07 0.11 0.21 -0.51 4.01 1.75 3hysB1 PHE 242 H -0.34 0.14 -0.39 -0.55 8.34 7.20 3hysB1 PHE 242 HA 0.02 0.13 0.18 -0.75 4.62 4.19 3hysB1 PHE 242 HB2 0.23 0.07 -0.05 -0.04 3.15 3.36 3hysB1 PHE 242 HB3 0.27 -0.00 -0.06 -0.04 3.06 3.23 3hysB1 PHE 242 HD2 0.07 -0.01 -0.16 -0.04 7.28 7.14 3hysB1 PHE 242 HE2 -0.28 0.09 -0.05 -0.04 7.38 7.10 3hysB1 PHE 242 HZ -0.42 0.00 -0.05 -0.04 7.32 6.81 3hysB1 PHE 243 H -0.69 0.23 -0.39 -0.55 8.34 6.95 3hysB1 PHE 243 HA -0.24 0.15 0.65 -0.75 4.62 4.43 3hysB1 PHE 243 HB2 -0.96 -0.07 0.05 -0.04 3.15 2.13 3hysB1 PHE 243 HB3 -0.40 0.03 -0.11 -0.04 3.06 2.53 3hysB1 PHE 243 HD2 -0.15 -0.05 -0.08 -0.04 7.28 6.95 3hysB1 PHE 243 HE2 -0.08 0.18 0.05 -0.04 7.38 7.48 3hysB1 PHE 243 HZ -0.36 0.01 0.02 -0.04 7.32 6.94 3hysB1 GLU 244 H -0.27 0.10 -0.19 -0.55 8.60 7.69 3hysB1 GLU 244 HA 0.25 0.14 0.52 -0.75 4.29 4.45 3hysB1 GLU 244 HB2 -0.24 0.06 -0.00 -0.04 2.09 1.86 3hysB1 GLU 244 HB3 -0.22 -0.07 0.11 -0.04 1.99 1.77 3hysB1 GLU 244 HG2 0.07 0.09 -0.06 -0.04 2.34 2.41 3hysB1 GLU 244 HG3 0.22 0.02 0.05 -0.04 2.34 2.59 3hysB1 ARG 245 H -0.13 0.52 0.01 -0.55 8.46 8.31 3hysB1 ARG 245 HA -0.01 0.21 0.85 -0.75 4.34 4.64 3hysB1 ARG 245 HB2 -0.02 0.02 0.18 -0.04 1.90 2.04 3hysB1 ARG 245 HB3 0.01 -0.09 0.16 -0.04 1.80 1.84 3hysB1 ARG 245 HG2 -0.05 -0.13 -0.11 -0.04 1.67 1.34 3hysB1 ARG 245 HG3 0.00 0.10 -0.09 -0.04 1.67 1.64 3hysB1 ARG 245 HD2 0.02 -0.04 0.03 -0.04 3.22 3.19 3hysB1 ARG 245 HD3 0.02 0.18 -0.00 -0.04 3.22 3.38 3hysB1 PRO 246 HA 0.05 0.14 0.24 -0.51 4.44 4.36 3hysB1 PRO 246 HB2 0.01 0.08 -0.02 -0.04 2.28 2.31 3hysB1 PRO 246 HB3 -0.21 0.15 0.03 -0.04 2.02 1.94 3hysB1 PRO 246 HG2 -0.07 -0.05 0.02 -0.04 2.03 1.89 3hysB1 PRO 246 HG3 -0.41 0.13 -0.04 -0.04 2.03 1.67 3hysB1 PRO 246 HD2 -0.06 0.15 -0.15 -0.04 3.68 3.58 3hysB1 PRO 246 HD3 -0.18 0.22 -0.76 -0.04 3.65 2.89 3hysB1 GLU 247 H 0.01 0.15 -0.21 -0.55 8.60 8.00 3hysB1 GLU 247 HA 0.06 0.13 0.28 -0.75 4.29 4.01 3hysB1 GLU 247 HB2 0.02 -0.04 0.05 -0.04 2.09 2.08 3hysB1 GLU 247 HB3 0.03 0.04 -0.05 -0.04 1.99 1.97 3hysB1 GLU 247 HG2 0.03 0.03 0.00 -0.04 2.34 2.36 3hysB1 GLU 247 HG3 0.04 0.05 -0.00 -0.04 2.34 2.39 3hysB1 ALA 248 H 0.04 0.10 -0.22 -0.55 8.40 7.77 3hysB1 ALA 248 HA 0.04 0.10 0.39 -0.75 4.34 4.11 3hysB1 ALA 248 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 3hysB1 VAL 249 H 0.09 0.49 -0.20 -0.55 8.24 8.06 3hysB1 VAL 249 HA 0.12 0.04 0.39 -0.75 4.13 3.93 3hysB1 VAL 249 HB 0.19 0.11 0.03 -0.04 2.12 2.42 3hysB1 VAL 249 HG13 0.30 -0.02 -0.19 -0.04 0.97 1.01 3hysB1 VAL 249 HG23 0.24 -0.01 -0.16 -0.04 0.95 0.97 3hysB1 ASN 250 H 0.14 0.81 -0.00 -0.55 8.53 8.93 3hysB1 ASN 250 HA 0.22 -0.00 0.49 -0.75 4.76 4.71 3hysB1 ASN 250 HB2 0.11 0.04 0.13 -0.04 2.88 3.12 3hysB1 ASN 250 HB3 0.12 -0.03 0.01 -0.04 2.79 2.85 3hysB1 ASN 250 HD21 0.22 0.43 0.14 -0.04 7.03 7.78 3hysB1 ASN 250 HD22 0.15 -0.11 0.01 -0.04 7.74 7.75 3hysB1 THR 251 H 0.06 0.56 -0.17 -0.55 8.28 8.18 3hysB1 THR 251 HA 0.02 0.03 0.33 -0.75 4.39 4.02 3hysB1 THR 251 HB 0.03 0.08 0.15 -0.04 4.32 4.54 3hysB1 THR 251 HG23 0.02 -0.02 -0.05 -0.04 1.22 1.14 3hysB1 ALA 252 H 0.04 0.39 -0.33 -0.55 8.40 7.95 3hysB1 ALA 252 HA 0.00 0.01 0.27 -0.75 4.34 3.87 3hysB1 ALA 252 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3hysB1 MET 253 H 0.05 0.52 -0.11 -0.55 8.47 8.38 3hysB1 MET 253 HA -0.12 0.02 0.41 -0.75 4.52 4.08 3hysB1 MET 253 HB2 0.20 0.06 0.08 -0.04 2.15 2.45 3hysB1 MET 253 HB3 0.18 -0.02 -0.06 -0.04 2.03 2.09 3hysB1 MET 253 HG2 -0.03 -0.06 -0.04 -0.04 2.63 2.46 3hysB1 MET 253 HG3 0.14 0.22 -0.00 -0.04 2.56 2.87 3hysB1 MET 253 HE3 0.43 -0.00 -0.12 -0.04 2.10 2.36 3hysB1 LEU 254 H -0.02 0.69 -0.10 -0.55 8.37 8.39 3hysB1 LEU 254 HA -0.01 0.04 0.43 -0.75 4.35 4.06 3hysB1 LEU 254 HB2 -0.04 0.05 0.04 -0.04 1.64 1.65 3hysB1 LEU 254 HB3 -0.02 -0.00 -0.05 -0.04 1.64 1.52 3hysB1 LEU 254 HG -0.37 0.02 -0.02 -0.04 1.64 1.24 3hysB1 LEU 254 HD13 -0.11 -0.03 -0.18 -0.04 0.93 0.56 3hysB1 LEU 254 HD23 -0.67 -0.01 -0.10 -0.04 0.89 0.08 3hysB1 LYS 255 H 0.02 0.60 -0.12 -0.55 8.42 8.37 3hysB1 LYS 255 HA 0.03 0.03 0.48 -0.75 4.32 4.11 3hysB1 LYS 255 HB2 0.03 0.10 0.16 -0.04 1.87 2.12 3hysB1 LYS 255 HB3 0.03 -0.03 -0.06 -0.04 1.79 1.69 3hysB1 LYS 255 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 3hysB1 LYS 255 HG3 0.02 0.02 0.05 -0.04 1.46 1.50 3hysB1 LYS 255 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 3hysB1 LYS 255 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 3hysB1 LYS 255 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 3hysB1 LYS 255 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.94 3hysB1 PHE 256 H 0.09 0.43 -0.19 -0.55 8.34 8.11 3hysB1 PHE 256 HA -0.06 0.01 0.32 -0.75 4.62 4.13 3hysB1 PHE 256 HB2 -0.14 -0.06 0.07 -0.04 3.15 2.98 3hysB1 PHE 256 HB3 -0.29 0.09 0.16 -0.04 3.06 2.99 3hysB1 PHE 256 HD2 -0.52 0.01 -0.10 -0.04 7.28 6.63 3hysB1 PHE 256 HE2 -0.18 0.01 -0.21 -0.04 7.38 6.96 3hysB1 PHE 256 HZ -0.05 0.07 -0.50 -0.04 7.32 6.79 3hysB1 PHE 257 H 0.01 0.67 -0.10 -0.55 8.34 8.37 3hysB1 PHE 257 HA -0.38 0.04 0.37 -0.75 4.62 3.89 3hysB1 PHE 257 HB2 -0.11 0.03 0.06 -0.04 3.15 3.09 3hysB1 PHE 257 HB3 -0.07 0.00 -0.08 -0.04 3.06 2.88 3hysB1 PHE 257 HD2 -0.14 0.01 -0.16 -0.04 7.28 6.95 3hysB1 PHE 257 HE2 0.10 -0.05 -0.27 -0.04 7.38 7.12 3hysB1 PHE 257 HZ -0.09 0.04 -0.21 -0.04 7.32 7.02 3hysB1 ALA 258 H 0.08 0.45 -0.36 -0.55 8.40 8.01 3hysB1 ALA 258 HA 0.08 0.06 0.50 -0.75 4.34 4.22 3hysB1 ALA 258 HB3 0.04 -0.01 0.10 -0.04 1.41 1.49 3hysB1 SER 259 H -0.08 0.38 -0.32 -0.55 8.46 7.89 3hysB1 SER 259 HA -0.03 0.00 0.43 -0.75 4.49 4.14 3hysB1 SER 259 HB2 -0.03 -0.11 0.11 -0.04 3.95 3.87 3hysB1 SER 259 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.91 3hysB1 VAL 260 H -0.10 0.33 -0.50 -0.55 8.24 7.42 3hysB1 VAL 260 HA -0.09 0.07 0.72 -0.75 4.13 4.08 3hysB1 VAL 260 HB -0.43 0.03 -0.07 -0.04 2.12 1.61 3hysB1 VAL 260 HG13 -0.11 0.08 -0.16 -0.04 0.97 0.74 3hysB1 VAL 260 HG23 -0.13 -0.02 0.03 -0.04 0.95 0.79 3hysB1 LYS 261 H -0.04 0.08 0.15 -0.55 8.42 8.05 3hysB1 LYS 261 HA -0.02 0.12 0.64 -0.75 4.32 4.30 3hysB1 LYS 261 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 3hysB1 LYS 261 HB3 -0.02 -0.06 -0.03 -0.04 1.79 1.64 3hysB1 LYS 261 HG2 -0.02 0.03 0.02 -0.04 1.46 1.45 3hysB1 LYS 261 HG3 -0.02 0.02 0.04 -0.04 1.46 1.45 3hysB1 LYS 261 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 3hysB1 LYS 261 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 3hysB1 LYS 261 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 3hysB1 LYS 261 HE3 -0.01 0.00 0.01 -0.04 2.99 2.94 3hysB1 ALA 262 H -0.02 0.11 0.07 -0.55 8.40 8.02 3hysB1 ALA 262 HA -0.02 0.16 0.37 -0.75 4.34 4.10 3hysB1 ALA 262 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47