============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 2 0.900 16.715 55.732 47.441 -99.200 -91.000 HIS 77 0.900 -1.804 33.899 49.886 -99.200 -91.000 PHE 96 1.000 -8.148 28.987 59.092 -99.200 -91.000 TRP 123 1.040 2.680 10.790 40.260 -99.200 -91.000 TRP6 123 1.020 4.016 10.772 38.312 -99.200 -91.000 TYR 126 0.840 12.416 18.685 44.109 -99.200 -91.000 HIS 141 0.900 4.004 7.686 50.472 -99.200 -91.000 PHE 153 1.000 13.974 28.184 61.293 -99.200 -91.000 TYR 154 0.840 18.481 25.838 52.862 -99.200 -91.000 PHE 162 1.000 16.152 34.566 67.408 -99.200 -91.000 PHE 170 1.000 12.272 14.128 70.767 -99.200 -91.000 HIS 172 0.900 10.410 23.909 73.313 -99.200 -91.000 PHE 185 1.000 -8.434 10.645 74.303 -99.200 -91.000 HIS 193 0.900 15.833 13.497 69.100 -99.200 -91.000 TYR 201 0.840 1.646 9.408 72.752 -99.200 -91.000 PHE 222 1.000 -5.070 14.745 84.522 -99.200 -91.000 TRP 231 1.040 -22.134 22.300 82.369 -99.200 -91.000 TRP6 231 1.020 -23.298 21.885 84.383 -99.200 -91.000 HIS 233 0.900 -27.577 26.209 77.650 -99.200 -91.000 TRP 241 1.040 -10.926 12.397 82.255 -99.200 -91.000 TRP6 241 1.020 -10.334 12.187 79.979 -99.200 -91.000 HIS 247 0.900 -6.166 15.236 97.601 -99.200 -91.000 TYR 257 0.840 -1.247 18.964 77.946 -99.200 -91.000 TYR 259 0.840 -6.845 19.154 73.309 -99.200 -91.000 HIS 272 0.900 -11.107 34.578 85.348 -99.200 -91.000 PHE 290 1.000 -6.975 23.065 82.184 -99.200 -91.000 TYR 293 0.840 -10.489 16.451 75.174 -99.200 -91.000 HIS 299 0.900 -21.988 29.487 61.187 -99.200 -91.000 HIS 306 0.900 -0.765 33.256 66.087 -99.200 -91.000 HIS 310 0.900 0.656 29.473 68.070 -99.200 -91.000 PHE 314 1.000 -14.394 30.571 73.181 -99.200 -91.000 HIS 315 0.900 -21.307 37.339 69.014 -99.200 -91.000 HIS 321 0.900 -15.557 33.034 83.085 -99.200 -91.000 PHE 323 1.000 -21.045 24.670 78.509 -99.200 -91.000 TYR 325 0.840 -17.742 29.649 88.397 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b63A1 SER -2 HA 0.01 0.02 0.15 -0.75 4.49 3.91 1b63A1 SER -2 HB2 0.01 0.00 -0.02 -0.04 3.95 3.90 1b63A1 SER -2 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 1b63A1 HIS -1 H 0.12 0.13 0.08 -0.55 8.41 8.20 1b63A1 HIS -1 HA -0.00 0.04 0.41 -0.75 4.63 4.32 1b63A1 HIS -1 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.30 1b63A1 HIS -1 HB3 -0.00 -0.03 0.12 -0.04 3.20 3.24 1b63A1 HIS -1 HD2 -0.00 -0.02 0.02 -0.04 6.97 6.93 1b63A1 HIS -1 HE1 -0.00 -0.02 -0.05 -0.04 7.75 7.63 1b63A1 MET 1 H 0.10 0.05 -0.10 -0.55 8.47 7.97 1b63A1 MET 1 HA -0.03 0.11 0.61 -0.75 4.52 4.46 1b63A1 MET 1 HB2 0.04 -0.03 0.03 -0.04 2.15 2.16 1b63A1 MET 1 HB3 0.03 0.09 0.01 -0.04 2.03 2.11 1b63A1 MET 1 HG2 0.14 0.02 -0.01 -0.04 2.63 2.74 1b63A1 MET 1 HG3 0.20 -0.10 -0.01 -0.04 2.56 2.61 1b63A1 MET 1 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 1b63A1 PRO 2 HA -0.02 0.09 0.48 -0.51 4.44 4.48 1b63A1 PRO 2 HB2 -0.02 0.08 -0.04 -0.04 2.28 2.25 1b63A1 PRO 2 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1b63A1 PRO 2 HG2 -0.01 -0.01 -0.05 -0.04 2.03 1.92 1b63A1 PRO 2 HG3 -0.03 0.00 0.02 -0.04 2.03 1.99 1b63A1 PRO 2 HD2 -0.02 0.02 0.22 -0.04 3.68 3.85 1b63A1 PRO 2 HD3 -0.08 0.19 0.19 -0.04 3.65 3.91 1b63A1 ILE 3 H -0.01 0.10 0.13 -0.55 8.25 7.92 1b63A1 ILE 3 HA -0.00 0.07 0.48 -0.75 4.18 3.97 1b63A1 ILE 3 HB -0.01 -0.04 0.13 -0.04 1.89 1.94 1b63A1 ILE 3 HG12 -0.00 0.05 0.02 -0.04 1.49 1.51 1b63A1 ILE 3 HG13 -0.00 0.01 0.09 -0.04 1.21 1.26 1b63A1 ILE 3 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 1b63A1 ILE 3 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 1b63A1 GLN 4 H -0.00 0.23 0.15 -0.55 8.47 8.30 1b63A1 GLN 4 HA -0.00 0.08 0.82 -0.75 4.36 4.50 1b63A1 GLN 4 HB2 -0.00 0.06 -0.42 -0.04 2.15 1.75 1b63A1 GLN 4 HB3 0.00 0.00 -0.05 -0.04 2.02 1.93 1b63A1 GLN 4 HG2 -0.00 0.15 -0.05 -0.04 2.40 2.46 1b63A1 GLN 4 HG3 -0.00 -0.05 0.04 -0.04 2.39 2.34 1b63A1 GLN 4 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1b63A1 GLN 4 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1b63A1 VAL 5 H 0.00 0.10 0.10 -0.55 8.24 7.89 1b63A1 VAL 5 HA 0.00 0.01 0.41 -0.75 4.13 3.80 1b63A1 VAL 5 HB 0.00 -0.02 0.06 -0.04 2.12 2.12 1b63A1 VAL 5 HG13 0.01 0.05 -0.07 -0.04 0.97 0.92 1b63A1 VAL 5 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 1b63A1 LEU 6 H 0.01 0.05 0.17 -0.55 8.37 8.06 1b63A1 LEU 6 HA 0.00 0.17 0.59 -0.75 4.35 4.35 1b63A1 LEU 6 HB2 0.01 -0.06 0.11 -0.04 1.64 1.65 1b63A1 LEU 6 HB3 0.00 0.02 0.01 -0.04 1.64 1.63 1b63A1 LEU 6 HG 0.00 0.02 0.07 -0.04 1.64 1.69 1b63A1 LEU 6 HD13 0.00 -0.01 0.00 -0.04 0.93 0.89 1b63A1 LEU 6 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 1b63A1 PRO 7 HA 0.00 0.13 0.44 -0.51 4.44 4.50 1b63A1 PRO 7 HB2 0.00 -0.17 0.10 -0.04 2.28 2.17 1b63A1 PRO 7 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 1b63A1 PRO 7 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1b63A1 PRO 7 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1b63A1 PRO 7 HD2 0.00 0.01 0.20 -0.04 3.68 3.85 1b63A1 PRO 7 HD3 0.00 0.22 0.25 -0.04 3.65 4.08 1b63A1 PRO 8 HA 0.00 0.04 0.40 -0.51 4.44 4.37 1b63A1 PRO 8 HB2 0.01 0.11 0.24 -0.04 2.28 2.59 1b63A1 PRO 8 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 1b63A1 PRO 8 HG2 0.01 0.02 0.18 -0.04 2.03 2.19 1b63A1 PRO 8 HG3 0.01 0.04 0.14 -0.04 2.03 2.18 1b63A1 PRO 8 HD2 0.01 0.19 0.20 -0.04 3.68 4.04 1b63A1 PRO 8 HD3 0.01 0.09 0.25 -0.04 3.65 3.96 1b63A1 GLN 9 H 0.01 0.66 0.10 -0.55 8.47 8.69 1b63A1 GLN 9 HA 0.01 0.08 0.34 -0.75 4.36 4.04 1b63A1 GLN 9 HB2 0.02 0.07 0.08 -0.04 2.15 2.27 1b63A1 GLN 9 HB3 0.01 -0.10 0.11 -0.04 2.02 1.99 1b63A1 GLN 9 HG2 0.00 0.00 -0.16 -0.04 2.40 2.20 1b63A1 GLN 9 HG3 0.02 0.05 0.05 -0.04 2.39 2.47 1b63A1 GLN 9 HE21 0.05 -0.10 -0.05 -0.04 6.97 6.83 1b63A1 GLN 9 HE22 0.05 0.11 -0.02 -0.04 7.69 7.78 1b63A1 LEU 10 H 0.00 0.11 -0.23 -0.55 8.37 7.71 1b63A1 LEU 10 HA -0.01 0.06 0.43 -0.75 4.35 4.07 1b63A1 LEU 10 HB2 -0.00 -0.03 0.10 -0.04 1.64 1.67 1b63A1 LEU 10 HB3 -0.00 0.12 0.09 -0.04 1.64 1.80 1b63A1 LEU 10 HG -0.00 -0.00 -0.17 -0.04 1.64 1.42 1b63A1 LEU 10 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1b63A1 LEU 10 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 1b63A1 ALA 11 H 0.00 0.63 -0.16 -0.55 8.40 8.32 1b63A1 ALA 11 HA 0.00 -0.01 0.42 -0.75 4.34 3.99 1b63A1 ALA 11 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1b63A1 ASN 12 H -0.01 0.63 -0.16 -0.55 8.53 8.45 1b63A1 ASN 12 HA -0.03 -0.04 0.41 -0.75 4.76 4.35 1b63A1 ASN 12 HB2 -0.00 0.17 0.13 -0.04 2.88 3.13 1b63A1 ASN 12 HB3 -0.01 0.02 -0.04 -0.04 2.79 2.72 1b63A1 ASN 12 HD21 -0.02 -0.06 -0.12 -0.04 7.03 6.78 1b63A1 ASN 12 HD22 -0.01 -0.01 -0.28 -0.04 7.74 7.41 1b63A1 GLN 13 H -0.00 0.43 -0.20 -0.55 8.47 8.15 1b63A1 GLN 13 HA 0.01 0.06 0.48 -0.75 4.36 4.15 1b63A1 GLN 13 HB2 -0.01 0.06 0.16 -0.04 2.15 2.32 1b63A1 GLN 13 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.92 1b63A1 GLN 13 HG2 0.01 0.02 -0.11 -0.04 2.40 2.28 1b63A1 GLN 13 HG3 0.00 0.36 0.06 -0.04 2.39 2.78 1b63A1 GLN 13 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.83 1b63A1 GLN 13 HE22 -0.03 0.26 0.02 -0.04 7.69 7.90 1b63A1 ILE 14 H -0.01 0.54 -0.15 -0.55 8.25 8.08 1b63A1 ILE 14 HA -0.02 0.03 0.45 -0.75 4.18 3.89 1b63A1 ILE 14 HB -0.01 0.17 0.16 -0.04 1.89 2.17 1b63A1 ILE 14 HG12 -0.01 -0.05 0.04 -0.04 1.49 1.42 1b63A1 ILE 14 HG13 -0.01 0.24 0.10 -0.04 1.21 1.50 1b63A1 ILE 14 HG23 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1b63A1 ILE 14 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.80 1b63A1 ALA 15 H -0.01 0.39 -0.25 -0.55 8.40 7.97 1b63A1 ALA 15 HA -0.03 0.03 0.44 -0.75 4.34 4.02 1b63A1 ALA 15 HB3 -0.03 0.03 0.08 -0.04 1.41 1.45 1b63A1 ALA 16 H -0.00 0.63 -0.12 -0.55 8.40 8.36 1b63A1 ALA 16 HA 0.01 -0.10 0.36 -0.75 4.34 3.86 1b63A1 ALA 16 HB3 0.05 0.07 0.05 -0.04 1.41 1.55 1b63A1 GLY 17 H -0.01 0.43 -0.42 -0.55 8.43 7.88 1b63A1 GLY 17 HA2 -0.03 0.10 0.37 -0.51 4.01 3.94 1b63A1 GLY 17 HA3 -0.05 0.03 0.28 -0.51 4.01 3.77 1b63A1 GLU 18 H -0.03 0.33 -0.54 -0.55 8.60 7.81 1b63A1 GLU 18 HA -0.05 0.12 0.62 -0.75 4.29 4.24 1b63A1 GLU 18 HB2 -0.07 0.12 0.08 -0.04 2.09 2.18 1b63A1 GLU 18 HB3 -0.12 -0.11 0.07 -0.04 1.99 1.79 1b63A1 GLU 18 HG2 -0.06 -0.04 -0.04 -0.04 2.34 2.16 1b63A1 GLU 18 HG3 -0.05 0.08 -0.07 -0.04 2.34 2.26 1b63A1 VAL 19 H -0.03 0.22 -0.16 -0.55 8.24 7.72 1b63A1 VAL 19 HA -0.06 0.14 0.91 -0.75 4.13 4.37 1b63A1 VAL 19 HB -0.08 -0.01 -0.15 -0.04 2.12 1.84 1b63A1 VAL 19 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.83 1b63A1 VAL 19 HG23 -0.06 -0.04 -0.04 -0.04 0.95 0.77 1b63A1 VAL 20 H 0.03 0.67 0.04 -0.55 8.24 8.42 1b63A1 VAL 20 HA 0.05 0.02 0.85 -0.75 4.13 4.30 1b63A1 VAL 20 HB 0.12 0.19 0.14 -0.04 2.12 2.53 1b63A1 VAL 20 HG13 0.13 -0.02 -0.22 -0.04 0.97 0.81 1b63A1 VAL 20 HG23 0.02 -0.03 -0.18 -0.04 0.95 0.72 1b63A1 GLU 21 H 0.07 0.09 0.03 -0.55 8.60 8.24 1b63A1 GLU 21 HA 0.04 0.27 0.70 -0.75 4.29 4.55 1b63A1 GLU 21 HB2 -0.03 0.04 0.05 -0.04 2.09 2.11 1b63A1 GLU 21 HB3 0.03 0.04 -0.04 -0.04 1.99 1.98 1b63A1 GLU 21 HG2 0.03 -0.11 0.00 -0.04 2.34 2.22 1b63A1 GLU 21 HG3 -0.01 -0.01 -0.37 -0.04 2.34 1.91 1b63A1 ARG 22 H 0.08 0.05 0.09 -0.55 8.46 8.12 1b63A1 ARG 22 HA 0.21 0.26 0.41 -0.75 4.34 4.46 1b63A1 ARG 22 HB2 0.03 0.03 0.15 -0.04 1.90 2.06 1b63A1 ARG 22 HB3 0.02 0.24 -0.23 -0.04 1.80 1.80 1b63A1 ARG 22 HG2 -0.02 -0.12 -0.08 -0.04 1.67 1.40 1b63A1 ARG 22 HG3 -0.05 -0.22 -0.10 -0.04 1.67 1.26 1b63A1 ARG 22 HD2 -0.15 0.06 -0.12 -0.04 3.22 2.97 1b63A1 ARG 22 HD3 -0.33 -0.01 -0.05 -0.04 3.22 2.79 1b63A1 PRO 23 HA -0.07 0.08 0.41 -0.51 4.44 4.35 1b63A1 PRO 23 HB2 0.00 0.07 0.13 -0.04 2.28 2.44 1b63A1 PRO 23 HB3 -0.02 0.03 0.11 -0.04 2.02 2.09 1b63A1 PRO 23 HG2 0.01 0.07 -0.06 -0.04 2.03 2.01 1b63A1 PRO 23 HG3 -0.08 0.10 -0.10 -0.04 2.03 1.91 1b63A1 PRO 23 HD2 0.03 0.08 0.19 -0.04 3.68 3.93 1b63A1 PRO 23 HD3 0.06 0.22 0.16 -0.04 3.65 4.05 1b63A1 ALA 24 H -0.01 0.18 -0.20 -0.55 8.40 7.83 1b63A1 ALA 24 HA -0.03 0.04 0.35 -0.75 4.34 3.95 1b63A1 ALA 24 HB3 0.01 0.03 -0.12 -0.04 1.41 1.29 1b63A1 SER 25 H 0.01 0.35 -0.37 -0.55 8.46 7.90 1b63A1 SER 25 HA 0.03 0.10 0.51 -0.75 4.49 4.37 1b63A1 SER 25 HB2 0.04 0.11 0.18 -0.04 3.95 4.24 1b63A1 SER 25 HB3 0.04 0.29 0.23 -0.04 3.93 4.45 1b63A1 VAL 26 H -0.01 0.33 -0.06 -0.55 8.24 7.95 1b63A1 VAL 26 HA -0.01 0.03 0.38 -0.75 4.13 3.78 1b63A1 VAL 26 HB -0.04 0.14 0.14 -0.04 2.12 2.32 1b63A1 VAL 26 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1b63A1 VAL 26 HG23 -0.07 0.01 -0.04 -0.04 0.95 0.81 1b63A1 VAL 27 H -0.01 0.45 -0.21 -0.55 8.24 7.92 1b63A1 VAL 27 HA -0.01 -0.00 0.33 -0.75 4.13 3.70 1b63A1 VAL 27 HB -0.02 0.14 0.12 -0.04 2.12 2.32 1b63A1 VAL 27 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 1b63A1 VAL 27 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1b63A1 LYS 28 H -0.00 0.51 -0.17 -0.55 8.42 8.19 1b63A1 LYS 28 HA -0.01 0.01 0.39 -0.75 4.32 3.95 1b63A1 LYS 28 HB2 0.01 0.04 0.17 -0.04 1.87 2.03 1b63A1 LYS 28 HB3 0.02 0.13 0.26 -0.04 1.79 2.16 1b63A1 LYS 28 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 1b63A1 LYS 28 HG3 0.05 0.01 0.03 -0.04 1.46 1.50 1b63A1 LYS 28 HD2 0.04 0.02 -0.02 -0.04 1.69 1.69 1b63A1 LYS 28 HD3 0.02 -0.09 -0.49 -0.04 1.68 1.07 1b63A1 LYS 28 HE2 0.06 -0.03 -0.02 -0.04 2.99 2.95 1b63A1 LYS 28 HE3 0.12 0.03 0.02 -0.04 2.99 3.13 1b63A1 GLU 29 H 0.00 0.59 -0.08 -0.55 8.60 8.57 1b63A1 GLU 29 HA -0.01 0.03 0.37 -0.75 4.29 3.93 1b63A1 GLU 29 HB2 -0.01 0.11 0.09 -0.04 2.09 2.24 1b63A1 GLU 29 HB3 -0.02 -0.14 -0.05 -0.04 1.99 1.75 1b63A1 GLU 29 HG2 -0.00 0.20 0.07 -0.04 2.34 2.57 1b63A1 GLU 29 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.20 1b63A1 LEU 30 H -0.00 0.60 -0.17 -0.55 8.37 8.25 1b63A1 LEU 30 HA 0.00 0.01 0.44 -0.75 4.35 4.04 1b63A1 LEU 30 HB2 0.00 0.06 0.05 -0.04 1.64 1.72 1b63A1 LEU 30 HB3 0.01 -0.06 -0.02 -0.04 1.64 1.53 1b63A1 LEU 30 HG -0.00 0.38 0.02 -0.04 1.64 2.00 1b63A1 LEU 30 HD13 0.00 -0.03 -0.12 -0.04 0.93 0.75 1b63A1 LEU 30 HD23 -0.00 -0.04 -0.12 -0.04 0.89 0.69 1b63A1 VAL 31 H 0.00 0.72 -0.07 -0.55 8.24 8.34 1b63A1 VAL 31 HA 0.01 -0.01 0.42 -0.75 4.13 3.81 1b63A1 VAL 31 HB -0.00 0.14 0.09 -0.04 2.12 2.30 1b63A1 VAL 31 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.78 1b63A1 VAL 31 HG23 0.00 0.03 -0.01 -0.04 0.95 0.93 1b63A1 GLU 32 H 0.01 0.62 -0.15 -0.55 8.60 8.53 1b63A1 GLU 32 HA 0.02 0.06 0.43 -0.75 4.29 4.04 1b63A1 GLU 32 HB2 0.01 0.08 0.07 -0.04 2.09 2.20 1b63A1 GLU 32 HB3 0.02 -0.12 0.05 -0.04 1.99 1.90 1b63A1 GLU 32 HG2 0.03 -0.04 0.04 -0.04 2.34 2.33 1b63A1 GLU 32 HG3 0.01 0.44 0.11 -0.04 2.34 2.87 1b63A1 ASN 33 H 0.01 0.39 -0.44 -0.55 8.53 7.94 1b63A1 ASN 33 HA 0.01 -0.03 0.49 -0.75 4.76 4.48 1b63A1 ASN 33 HB2 0.01 0.24 0.16 -0.04 2.88 3.24 1b63A1 ASN 33 HB3 0.01 -0.07 -0.05 -0.04 2.79 2.64 1b63A1 ASN 33 HD21 -0.01 -0.15 -0.06 -0.04 7.03 6.77 1b63A1 ASN 33 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67 1b63A1 SER 34 H 0.02 0.47 -0.17 -0.55 8.46 8.23 1b63A1 SER 34 HA 0.02 -0.05 0.37 -0.75 4.49 4.08 1b63A1 SER 34 HB2 0.02 0.19 0.12 -0.04 3.95 4.24 1b63A1 SER 34 HB3 0.03 -0.10 -0.00 -0.04 3.93 3.81 1b63A1 LEU 35 H 0.02 0.56 -0.20 -0.55 8.37 8.21 1b63A1 LEU 35 HA 0.03 0.10 0.41 -0.75 4.35 4.13 1b63A1 LEU 35 HB2 0.03 0.05 0.17 -0.04 1.64 1.84 1b63A1 LEU 35 HB3 0.03 0.01 -0.01 -0.04 1.64 1.62 1b63A1 LEU 35 HG 0.02 0.08 -0.03 -0.04 1.64 1.67 1b63A1 LEU 35 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.83 1b63A1 LEU 35 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 1b63A1 ASP 36 H 0.03 0.58 -0.08 -0.55 8.40 8.38 1b63A1 ASP 36 HA 0.03 0.06 0.49 -0.75 4.63 4.46 1b63A1 ASP 36 HB2 0.02 0.11 0.19 -0.04 2.71 2.99 1b63A1 ASP 36 HB3 0.03 -0.04 0.07 -0.04 2.70 2.72 1b63A1 ALA 37 H 0.02 0.33 -0.55 -0.55 8.40 7.67 1b63A1 ALA 37 HA 0.02 0.10 0.57 -0.75 4.34 4.28 1b63A1 ALA 37 HB3 0.02 -0.04 0.14 -0.04 1.41 1.49 1b63A1 GLY 38 H 0.03 0.51 -0.49 -0.55 8.43 7.93 1b63A1 GLY 38 HA2 0.03 0.09 0.29 -0.51 4.01 3.91 1b63A1 GLY 38 HA3 0.03 0.03 0.55 -0.51 4.01 4.11 1b63A1 ALA 39 H 0.03 0.37 -0.04 -0.55 8.40 8.21 1b63A1 ALA 39 HA 0.03 0.03 0.16 -0.75 4.34 3.81 1b63A1 ALA 39 HB3 0.03 -0.04 -0.08 -0.04 1.41 1.28 1b63A1 THR 40 H 0.03 -0.01 0.20 -0.55 8.28 7.95 1b63A1 THR 40 HA 0.03 0.27 0.89 -0.75 4.39 4.82 1b63A1 THR 40 HB 0.03 0.00 0.16 -0.04 4.32 4.47 1b63A1 THR 40 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 1b63A1 ARG 41 H 0.03 -0.05 0.21 -0.55 8.46 8.10 1b63A1 ARG 41 HA 0.04 0.38 0.96 -0.75 4.34 4.97 1b63A1 ARG 41 HB2 0.03 0.04 -0.02 -0.04 1.90 1.90 1b63A1 ARG 41 HB3 0.03 -0.07 0.10 -0.04 1.80 1.82 1b63A1 ARG 41 HG2 0.03 -0.03 -0.37 -0.04 1.67 1.26 1b63A1 ARG 41 HG3 0.03 0.05 -0.08 -0.04 1.67 1.63 1b63A1 ARG 41 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 1b63A1 ARG 41 HD3 0.02 -0.02 -0.12 -0.04 3.22 3.06 1b63A1 ILE 42 H 0.04 0.71 0.29 -0.55 8.25 8.74 1b63A1 ILE 42 HA 0.04 0.29 1.15 -0.75 4.18 4.90 1b63A1 ILE 42 HB 0.03 0.01 0.13 -0.04 1.89 2.01 1b63A1 ILE 42 HG12 0.03 -0.04 -0.17 -0.04 1.49 1.26 1b63A1 ILE 42 HG13 0.03 -0.06 -0.57 -0.04 1.21 0.56 1b63A1 ILE 42 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 1b63A1 ILE 42 HD13 0.02 0.01 -0.17 -0.04 0.88 0.70 1b63A1 ASP 43 H 0.04 0.69 0.35 -0.55 8.40 8.94 1b63A1 ASP 43 HA 0.04 0.13 1.05 -0.75 4.63 5.09 1b63A1 ASP 43 HB2 0.03 -0.03 0.16 -0.04 2.71 2.83 1b63A1 ASP 43 HB3 0.03 -0.00 -0.02 -0.04 2.70 2.66 1b63A1 ILE 44 H 0.05 0.82 0.42 -0.55 8.25 8.98 1b63A1 ILE 44 HA 0.04 0.36 1.28 -0.75 4.18 5.10 1b63A1 ILE 44 HB 0.06 -0.04 0.28 -0.04 1.89 2.15 1b63A1 ILE 44 HG12 0.03 -0.01 -0.13 -0.04 1.49 1.34 1b63A1 ILE 44 HG13 0.04 -0.01 -0.23 -0.04 1.21 0.97 1b63A1 ILE 44 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.79 1b63A1 ILE 44 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.77 1b63A1 ASP 45 H 0.04 0.85 0.44 -0.55 8.40 9.19 1b63A1 ASP 45 HA 0.06 0.11 1.01 -0.75 4.63 5.06 1b63A1 ASP 45 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1b63A1 ASP 45 HB3 0.04 -0.06 -0.05 -0.04 2.70 2.59 1b63A1 ILE 46 H 0.11 0.54 0.28 -0.55 8.25 8.62 1b63A1 ILE 46 HA 0.08 0.35 1.16 -0.75 4.18 5.01 1b63A1 ILE 46 HB 0.15 -0.01 0.18 -0.04 1.89 2.17 1b63A1 ILE 46 HG12 0.14 0.04 -0.19 -0.04 1.49 1.43 1b63A1 ILE 46 HG13 0.15 -0.01 -0.07 -0.04 1.21 1.24 1b63A1 ILE 46 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.79 1b63A1 ILE 46 HD13 0.05 0.05 -0.08 -0.04 0.88 0.86 1b63A1 GLU 47 H 0.08 0.70 0.37 -0.55 8.60 9.20 1b63A1 GLU 47 HA 0.11 0.03 1.07 -0.75 4.29 4.75 1b63A1 GLU 47 HB2 0.04 -0.05 0.09 -0.04 2.09 2.13 1b63A1 GLU 47 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 1b63A1 GLU 47 HG2 0.04 -0.01 -0.29 -0.04 2.34 2.02 1b63A1 GLU 47 HG3 0.03 0.06 -0.22 -0.04 2.34 2.16 1b63A1 ARG 48 H 0.05 0.21 0.19 -0.55 8.46 8.36 1b63A1 ARG 48 HA 0.11 0.08 0.40 -0.75 4.34 4.18 1b63A1 ARG 48 HB2 0.05 -0.01 -0.00 -0.04 1.90 1.91 1b63A1 ARG 48 HB3 0.06 0.08 0.21 -0.04 1.80 2.11 1b63A1 ARG 48 HG2 0.00 0.06 0.09 -0.04 1.67 1.79 1b63A1 ARG 48 HG3 0.01 -0.09 0.00 -0.04 1.67 1.56 1b63A1 ARG 48 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 1b63A1 ARG 48 HD3 0.02 0.06 0.02 -0.04 3.22 3.27 1b63A1 GLY 49 H 0.71 0.10 -0.14 -0.55 8.43 8.56 1b63A1 GLY 49 HA2 0.08 0.05 0.31 -0.51 4.01 3.94 1b63A1 GLY 49 HA3 0.14 0.10 0.40 -0.51 4.01 4.14 1b63A1 GLY 50 H 0.10 0.46 -0.63 -0.55 8.43 7.81 1b63A1 GLY 50 HA2 0.04 0.11 0.31 -0.51 4.01 3.96 1b63A1 GLY 50 HA3 0.02 0.17 0.79 -0.51 4.01 4.48 1b63A1 ALA 51 H 0.05 0.40 -0.01 -0.55 8.40 8.29 1b63A1 ALA 51 HA -0.03 0.11 0.50 -0.75 4.34 4.18 1b63A1 ALA 51 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 1b63A1 LYS 52 H 0.03 0.10 -0.12 -0.55 8.42 7.88 1b63A1 LYS 52 HA 0.01 0.15 0.83 -0.75 4.32 4.56 1b63A1 LYS 52 HB2 0.03 0.01 -0.00 -0.04 1.87 1.86 1b63A1 LYS 52 HB3 0.03 -0.06 -0.03 -0.04 1.79 1.68 1b63A1 LYS 52 HG2 0.00 0.05 0.04 -0.04 1.46 1.51 1b63A1 LYS 52 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 1b63A1 LYS 52 HD2 0.01 -0.08 -0.18 -0.04 1.69 1.39 1b63A1 LYS 52 HD3 -0.00 0.02 -0.39 -0.04 1.68 1.27 1b63A1 LYS 52 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1b63A1 LYS 52 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1b63A1 LEU 53 H 0.03 0.15 0.16 -0.55 8.37 8.15 1b63A1 LEU 53 HA -0.01 0.36 0.74 -0.75 4.35 4.69 1b63A1 LEU 53 HB2 -0.00 0.12 -0.17 -0.04 1.64 1.55 1b63A1 LEU 53 HB3 0.02 -0.17 -0.05 -0.04 1.64 1.40 1b63A1 LEU 53 HG 0.00 0.06 -0.09 -0.04 1.64 1.57 1b63A1 LEU 53 HD13 -0.00 -0.00 -0.10 -0.04 0.93 0.78 1b63A1 LEU 53 HD23 0.02 -0.01 -0.46 -0.04 0.89 0.40 1b63A1 ILE 54 H -0.00 0.53 0.27 -0.55 8.25 8.50 1b63A1 ILE 54 HA 0.03 0.16 0.99 -0.75 4.18 4.61 1b63A1 ILE 54 HB -0.01 -0.00 0.21 -0.04 1.89 2.05 1b63A1 ILE 54 HG12 0.01 -0.05 0.07 -0.04 1.49 1.49 1b63A1 ILE 54 HG13 -0.01 0.05 -0.27 -0.04 1.21 0.94 1b63A1 ILE 54 HG23 0.01 -0.01 -0.15 -0.04 0.93 0.73 1b63A1 ILE 54 HD13 -0.03 -0.02 0.01 -0.04 0.88 0.80 1b63A1 ARG 55 H 0.03 0.76 0.37 -0.55 8.46 9.07 1b63A1 ARG 55 HA 0.02 0.41 1.28 -0.75 4.34 5.30 1b63A1 ARG 55 HB2 0.02 -0.04 -0.00 -0.04 1.90 1.84 1b63A1 ARG 55 HB3 0.03 -0.09 0.17 -0.04 1.80 1.87 1b63A1 ARG 55 HG2 0.04 0.01 -0.30 -0.04 1.67 1.38 1b63A1 ARG 55 HG3 0.03 0.08 -0.01 -0.04 1.67 1.73 1b63A1 ARG 55 HD2 0.02 -0.06 -0.08 -0.04 3.22 3.06 1b63A1 ARG 55 HD3 0.03 0.02 -0.10 -0.04 3.22 3.13 1b63A1 ILE 56 H 0.03 0.66 0.38 -0.55 8.25 8.77 1b63A1 ILE 56 HA 0.04 0.38 1.20 -0.75 4.18 5.03 1b63A1 ILE 56 HB 0.02 -0.05 0.11 -0.04 1.89 1.93 1b63A1 ILE 56 HG12 0.03 0.06 -0.09 -0.04 1.49 1.44 1b63A1 ILE 56 HG13 0.02 -0.12 -0.51 -0.04 1.21 0.57 1b63A1 ILE 56 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.68 1b63A1 ILE 56 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1b63A1 ARG 57 H 0.04 0.65 0.43 -0.55 8.46 9.03 1b63A1 ARG 57 HA 0.09 0.37 1.34 -0.75 4.34 5.39 1b63A1 ARG 57 HB2 0.06 -0.07 0.02 -0.04 1.90 1.87 1b63A1 ARG 57 HB3 0.04 -0.08 0.13 -0.04 1.80 1.85 1b63A1 ARG 57 HG2 0.07 0.05 -0.04 -0.04 1.67 1.71 1b63A1 ARG 57 HG3 0.20 0.12 0.03 -0.04 1.67 1.98 1b63A1 ARG 57 HD2 -0.19 0.04 -0.10 -0.04 3.22 2.93 1b63A1 ARG 57 HD3 -0.03 -0.05 -0.06 -0.04 3.22 3.04 1b63A1 ASP 58 H 0.09 0.67 0.50 -0.55 8.40 9.11 1b63A1 ASP 58 HA 0.04 0.39 1.07 -0.75 4.63 5.38 1b63A1 ASP 58 HB2 0.04 -0.02 0.19 -0.04 2.71 2.88 1b63A1 ASP 58 HB3 0.04 0.03 -0.07 -0.04 2.70 2.66 1b63A1 ASN 59 H 0.04 0.24 0.28 -0.55 8.53 8.54 1b63A1 ASN 59 HA 0.06 0.36 0.94 -0.75 4.76 5.37 1b63A1 ASN 59 HB2 0.03 0.08 0.25 -0.04 2.88 3.21 1b63A1 ASN 59 HB3 0.03 -0.00 0.12 -0.04 2.79 2.90 1b63A1 ASN 59 HD21 0.03 -0.02 0.14 -0.04 7.03 7.13 1b63A1 ASN 59 HD22 0.03 0.09 0.12 -0.04 7.74 7.93 1b63A1 GLY 60 H 0.05 -0.05 -0.39 -0.55 8.43 7.49 1b63A1 GLY 60 HA2 0.03 0.21 0.20 -0.51 4.01 3.94 1b63A1 GLY 60 HA3 0.03 -0.05 0.23 -0.51 4.01 3.72 1b63A1 CYS 61 H 0.03 0.56 0.26 -0.55 8.50 8.79 1b63A1 CYS 61 HA 0.03 0.08 0.42 -0.75 4.58 4.35 1b63A1 CYS 61 HB2 0.02 -0.11 0.14 -0.04 2.97 2.98 1b63A1 CYS 61 HB3 0.02 0.09 0.18 -0.04 2.97 3.22 1b63A1 GLY 62 H 0.02 -0.04 -0.32 -0.55 8.43 7.55 1b63A1 GLY 62 HA2 0.01 0.01 0.08 -0.51 4.01 3.60 1b63A1 GLY 62 HA3 0.02 0.24 0.41 -0.51 4.01 4.17 1b63A1 ILE 63 H 0.01 0.23 -0.06 -0.55 8.25 7.88 1b63A1 ILE 63 HA 0.01 0.17 0.80 -0.75 4.18 4.41 1b63A1 ILE 63 HB 0.00 0.00 -0.10 -0.04 1.89 1.75 1b63A1 ILE 63 HG12 0.00 0.07 -0.22 -0.04 1.49 1.30 1b63A1 ILE 63 HG13 -0.00 -0.11 -0.41 -0.04 1.21 0.65 1b63A1 ILE 63 HG23 -0.00 0.05 -0.34 -0.04 0.93 0.59 1b63A1 ILE 63 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.69 1b63A1 LYS 64 H 0.01 0.18 0.01 -0.55 8.42 8.05 1b63A1 LYS 64 HA 0.02 0.05 0.37 -0.75 4.32 4.02 1b63A1 LYS 64 HB2 -0.00 0.10 0.07 -0.04 1.87 2.00 1b63A1 LYS 64 HB3 -0.02 -0.07 -0.05 -0.04 1.79 1.61 1b63A1 LYS 64 HG2 -0.02 -0.10 0.01 -0.04 1.46 1.32 1b63A1 LYS 64 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 1b63A1 LYS 64 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 1b63A1 LYS 64 HD3 -0.01 0.05 -0.03 -0.04 1.68 1.65 1b63A1 LYS 64 HE2 0.00 0.04 -0.02 -0.04 2.99 2.96 1b63A1 LYS 64 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1b63A1 LYS 65 H -0.01 0.18 0.16 -0.55 8.42 8.20 1b63A1 LYS 65 HA -0.11 0.14 0.31 -0.75 4.32 3.91 1b63A1 LYS 65 HB2 -0.38 0.10 0.11 -0.04 1.87 1.66 1b63A1 LYS 65 HB3 -0.30 -0.06 0.10 -0.04 1.79 1.49 1b63A1 LYS 65 HG2 -0.59 -0.02 -0.32 -0.04 1.46 0.48 1b63A1 LYS 65 HG3 -1.31 0.03 -0.03 -0.04 1.46 0.11 1b63A1 LYS 65 HD2 -1.81 0.03 -0.05 -0.04 1.69 -0.18 1b63A1 LYS 65 HD3 -0.65 -0.02 -0.06 -0.04 1.68 0.90 1b63A1 LYS 65 HE2 -0.77 -0.02 -0.09 -0.04 2.99 2.07 1b63A1 LYS 65 HE3 -2.20 0.02 -0.09 -0.04 2.99 0.68 1b63A1 ASP 66 H -0.12 0.09 -0.24 -0.55 8.40 7.59 1b63A1 ASP 66 HA -0.15 0.13 0.43 -0.75 4.63 4.29 1b63A1 ASP 66 HB2 -0.09 0.05 0.12 -0.04 2.71 2.75 1b63A1 ASP 66 HB3 -0.12 -0.01 0.06 -0.04 2.70 2.59 1b63A1 GLU 67 H -0.06 0.65 -0.61 -0.55 8.60 8.03 1b63A1 GLU 67 HA -0.04 0.19 0.90 -0.75 4.29 4.59 1b63A1 GLU 67 HB2 -0.02 0.03 -0.05 -0.04 2.09 2.02 1b63A1 GLU 67 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 1b63A1 GLU 67 HG2 -0.03 0.11 -0.22 -0.04 2.34 2.16 1b63A1 GLU 67 HG3 -0.03 -0.11 -0.24 -0.04 2.34 1.92 1b63A1 LEU 68 H -0.06 0.42 -0.12 -0.55 8.37 8.06 1b63A1 LEU 68 HA -0.02 0.05 0.26 -0.75 4.35 3.89 1b63A1 LEU 68 HB2 -0.06 0.06 0.06 -0.04 1.64 1.66 1b63A1 LEU 68 HB3 -0.02 0.01 -0.16 -0.04 1.64 1.43 1b63A1 LEU 68 HG -0.01 0.03 -0.13 -0.04 1.64 1.48 1b63A1 LEU 68 HD13 0.09 0.01 -0.16 -0.04 0.93 0.83 1b63A1 LEU 68 HD23 0.02 0.00 -0.18 -0.04 0.89 0.69 1b63A1 ALA 69 H -0.06 0.16 -0.24 -0.55 8.40 7.72 1b63A1 ALA 69 HA -0.04 0.10 0.33 -0.75 4.34 3.98 1b63A1 ALA 69 HB3 -0.05 0.02 -0.04 -0.04 1.41 1.31 1b63A1 LEU 70 H -0.03 0.07 -0.38 -0.55 8.37 7.48 1b63A1 LEU 70 HA -0.02 0.06 0.35 -0.75 4.35 3.98 1b63A1 LEU 70 HB2 -0.02 0.09 0.06 -0.04 1.64 1.73 1b63A1 LEU 70 HB3 -0.01 0.01 -0.09 -0.04 1.64 1.50 1b63A1 LEU 70 HG -0.03 -0.05 0.00 -0.04 1.64 1.53 1b63A1 LEU 70 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1b63A1 LEU 70 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 1b63A1 ALA 71 H -0.02 0.39 -0.40 -0.55 8.40 7.82 1b63A1 ALA 71 HA -0.01 0.03 0.34 -0.75 4.34 3.95 1b63A1 ALA 71 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.38 1b63A1 LEU 72 H -0.02 0.36 -0.53 -0.55 8.37 7.63 1b63A1 LEU 72 HA -0.01 0.01 0.58 -0.75 4.35 4.17 1b63A1 LEU 72 HB2 -0.01 0.11 -0.00 -0.04 1.64 1.69 1b63A1 LEU 72 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 1b63A1 LEU 72 HG -0.00 0.12 -0.14 -0.04 1.64 1.58 1b63A1 LEU 72 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 1b63A1 LEU 72 HD23 0.01 -0.00 -0.21 -0.04 0.89 0.65 1b63A1 ALA 73 H -0.02 0.25 -0.34 -0.55 8.40 7.73 1b63A1 ALA 73 HA -0.03 0.05 0.53 -0.75 4.34 4.14 1b63A1 ALA 73 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1b63A1 ARG 74 H -0.07 0.06 0.15 -0.55 8.46 8.05 1b63A1 ARG 74 HA -0.21 0.12 0.66 -0.75 4.34 4.17 1b63A1 ARG 74 HB2 -0.17 -0.01 0.06 -0.04 1.90 1.74 1b63A1 ARG 74 HB3 -0.80 -0.03 0.05 -0.04 1.80 0.98 1b63A1 ARG 74 HG2 -0.16 0.02 -0.03 -0.04 1.67 1.46 1b63A1 ARG 74 HG3 -0.09 0.02 0.04 -0.04 1.67 1.59 1b63A1 ARG 74 HD2 -0.07 0.02 -0.06 -0.04 3.22 3.07 1b63A1 ARG 74 HD3 -0.08 -0.01 -0.02 -0.04 3.22 3.07 1b63A1 HIS 75 H -0.40 0.07 0.08 -0.55 8.41 7.63 1b63A1 HIS 75 HA -0.01 0.18 0.32 -0.75 4.63 4.37 1b63A1 HIS 75 HB2 -0.00 0.09 -0.07 -0.04 3.26 3.24 1b63A1 HIS 75 HB3 -0.00 -0.02 0.15 -0.04 3.20 3.28 1b63A1 HIS 75 HD2 -0.01 0.02 -0.14 -0.04 6.97 6.80 1b63A1 HIS 75 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.66 1b63A1 ALA 76 H -0.01 0.49 -0.26 -0.55 8.40 8.08 1b63A1 ALA 76 HA 0.03 0.13 0.97 -0.75 4.34 4.72 1b63A1 ALA 76 HB3 0.00 0.05 -0.08 -0.04 1.41 1.34 1b63A1 THR 77 H 0.03 0.34 0.14 -0.55 8.28 8.23 1b63A1 THR 77 HA 0.01 0.16 0.69 -0.75 4.39 4.50 1b63A1 THR 77 HB 0.02 -0.05 -0.33 -0.04 4.32 3.92 1b63A1 THR 77 HG23 0.06 0.11 -0.22 -0.04 1.22 1.12 1b63A1 SER 78 H 0.02 0.13 0.12 -0.55 8.46 8.17 1b63A1 SER 78 HA 0.02 0.23 0.78 -0.75 4.49 4.76 1b63A1 SER 78 HB2 0.01 0.04 0.09 -0.04 3.95 4.06 1b63A1 SER 78 HB3 0.01 -0.00 -0.03 -0.04 3.93 3.86 1b63A1 LYS 79 H 0.04 -0.07 -0.06 -0.55 8.42 7.77 1b63A1 LYS 79 HA 0.04 0.22 0.66 -0.75 4.32 4.49 1b63A1 LYS 79 HB2 0.08 -0.08 -0.05 -0.04 1.87 1.78 1b63A1 LYS 79 HB3 0.08 0.12 0.07 -0.04 1.79 2.02 1b63A1 LYS 79 HG2 0.04 0.12 -0.06 -0.04 1.46 1.52 1b63A1 LYS 79 HG3 0.03 -0.22 -0.08 -0.04 1.46 1.15 1b63A1 LYS 79 HD2 0.03 -0.16 -0.19 -0.04 1.69 1.33 1b63A1 LYS 79 HD3 0.05 0.02 -0.00 -0.04 1.68 1.71 1b63A1 LYS 79 HE2 0.03 0.11 -0.04 -0.04 2.99 3.05 1b63A1 LYS 79 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.88 1b63A1 ILE 80 H 0.05 0.22 -0.12 -0.55 8.25 7.85 1b63A1 ILE 80 HA 0.03 0.16 0.59 -0.75 4.18 4.20 1b63A1 ILE 80 HB 0.02 -0.15 0.01 -0.04 1.89 1.73 1b63A1 ILE 80 HG12 0.12 -0.09 -0.08 -0.04 1.49 1.39 1b63A1 ILE 80 HG13 0.06 0.01 -0.34 -0.04 1.21 0.91 1b63A1 ILE 80 HG23 0.04 0.02 -0.28 -0.04 0.93 0.67 1b63A1 ILE 80 HD13 0.12 0.03 -0.08 -0.04 0.88 0.91 1b63A1 ALA 81 H 0.01 -0.13 0.19 -0.55 8.40 7.92 1b63A1 ALA 81 HA 0.02 0.21 0.62 -0.75 4.34 4.44 1b63A1 ALA 81 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 1b63A1 SER 82 H 0.00 -0.00 0.23 -0.55 8.46 8.14 1b63A1 SER 82 HA -0.00 0.29 0.75 -0.75 4.49 4.78 1b63A1 SER 82 HB2 -0.00 -0.07 0.16 -0.04 3.95 4.00 1b63A1 SER 82 HB3 0.00 0.21 -0.13 -0.04 3.93 3.97 1b63A1 LEU 83 H -0.01 0.24 0.17 -0.55 8.37 8.23 1b63A1 LEU 83 HA -0.03 0.15 0.48 -0.75 4.35 4.19 1b63A1 LEU 83 HB2 -0.02 0.06 0.13 -0.04 1.64 1.78 1b63A1 LEU 83 HB3 -0.02 -0.01 0.13 -0.04 1.64 1.70 1b63A1 LEU 83 HG -0.03 0.00 -0.11 -0.04 1.64 1.46 1b63A1 LEU 83 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 1b63A1 LEU 83 HD23 -0.01 0.02 -0.00 -0.04 0.89 0.85 1b63A1 ASP 84 H -0.01 0.08 -0.07 -0.55 8.40 7.85 1b63A1 ASP 84 HA -0.03 0.12 0.33 -0.75 4.63 4.29 1b63A1 ASP 84 HB2 -0.00 -0.07 0.04 -0.04 2.71 2.64 1b63A1 ASP 84 HB3 0.01 0.10 -0.06 -0.04 2.70 2.71 1b63A1 ASP 85 H -0.02 -0.05 -0.39 -0.55 8.40 7.39 1b63A1 ASP 85 HA -0.03 0.15 0.35 -0.75 4.63 4.34 1b63A1 ASP 85 HB2 -0.01 -0.06 0.19 -0.04 2.71 2.78 1b63A1 ASP 85 HB3 -0.01 0.17 0.07 -0.04 2.70 2.89 1b63A1 LEU 86 H -0.06 0.30 -0.21 -0.55 8.37 7.85 1b63A1 LEU 86 HA -0.19 0.04 0.40 -0.75 4.35 3.84 1b63A1 LEU 86 HB2 -0.07 -0.02 0.08 -0.04 1.64 1.60 1b63A1 LEU 86 HB3 -0.08 0.08 0.19 -0.04 1.64 1.79 1b63A1 LEU 86 HG -0.17 0.01 -0.21 -0.04 1.64 1.23 1b63A1 LEU 86 HD13 -0.34 -0.00 0.00 -0.04 0.93 0.55 1b63A1 LEU 86 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1b63A1 GLU 87 H -0.13 0.50 -0.14 -0.55 8.60 8.29 1b63A1 GLU 87 HA -0.18 0.05 0.51 -0.75 4.29 3.92 1b63A1 GLU 87 HB2 -0.18 0.02 0.05 -0.04 2.09 1.94 1b63A1 GLU 87 HB3 -0.18 -0.02 0.13 -0.04 1.99 1.89 1b63A1 GLU 87 HG2 -0.09 -0.03 -0.02 -0.04 2.34 2.16 1b63A1 GLU 87 HG3 -0.08 0.27 0.03 -0.04 2.34 2.52 1b63A1 ALA 88 H -0.19 0.30 -0.71 -0.55 8.40 7.25 1b63A1 ALA 88 HA -0.26 0.09 0.67 -0.75 4.34 4.08 1b63A1 ALA 88 HB3 -0.17 -0.03 0.04 -0.04 1.41 1.22 1b63A1 ILE 89 H -0.18 0.19 -0.16 -0.55 8.25 7.56 1b63A1 ILE 89 HA -0.09 0.03 0.41 -0.75 4.18 3.79 1b63A1 ILE 89 HB -0.14 -0.03 0.13 -0.04 1.89 1.81 1b63A1 ILE 89 HG12 -0.34 0.34 0.20 -0.04 1.49 1.65 1b63A1 ILE 89 HG13 -0.68 -0.10 0.04 -0.04 1.21 0.42 1b63A1 ILE 89 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.77 1b63A1 ILE 89 HD13 -0.37 0.00 0.02 -0.04 0.88 0.49 1b63A1 ILE 90 H 0.01 0.11 0.22 -0.55 8.25 8.05 1b63A1 ILE 90 HA 0.03 0.21 0.90 -0.75 4.18 4.56 1b63A1 ILE 90 HB 0.03 -0.03 0.16 -0.04 1.89 2.01 1b63A1 ILE 90 HG12 0.03 0.02 -0.09 -0.04 1.49 1.41 1b63A1 ILE 90 HG13 0.01 0.39 -0.16 -0.04 1.21 1.40 1b63A1 ILE 90 HG23 0.03 -0.02 0.18 -0.04 0.93 1.09 1b63A1 ILE 90 HD13 0.03 -0.05 0.04 -0.04 0.88 0.86 1b63A1 SER 91 H 0.07 0.26 0.06 -0.55 8.46 8.30 1b63A1 SER 91 HA 0.06 0.16 0.68 -0.75 4.49 4.63 1b63A1 SER 91 HB2 0.07 -0.13 0.16 -0.04 3.95 4.01 1b63A1 SER 91 HB3 0.06 0.11 -0.04 -0.04 3.93 4.02 1b63A1 LEU 92 H 0.07 0.13 0.15 -0.55 8.37 8.17 1b63A1 LEU 92 HA 0.11 0.14 0.46 -0.75 4.35 4.32 1b63A1 LEU 92 HB2 0.04 -0.03 0.13 -0.04 1.64 1.74 1b63A1 LEU 92 HB3 0.05 0.01 0.04 -0.04 1.64 1.70 1b63A1 LEU 92 HG 0.07 -0.03 0.05 -0.04 1.64 1.69 1b63A1 LEU 92 HD13 0.05 0.03 0.06 -0.04 0.93 1.02 1b63A1 LEU 92 HD23 0.08 0.04 -0.06 -0.04 0.89 0.91 1b63A1 GLY 93 H 0.06 0.05 -0.04 -0.55 8.43 7.95 1b63A1 GLY 93 HA2 -0.16 0.19 0.81 -0.51 4.01 4.33 1b63A1 GLY 93 HA3 -0.04 -0.05 0.27 -0.51 4.01 3.68 1b63A1 PHE 94 H -0.43 -0.23 0.23 -0.55 8.34 7.36 1b63A1 PHE 94 HA 0.01 0.00 0.29 -0.75 4.62 4.16 1b63A1 PHE 94 HB2 -0.00 -0.03 0.01 -0.04 3.15 3.08 1b63A1 PHE 94 HB3 0.00 0.25 -0.14 -0.04 3.06 3.13 1b63A1 PHE 94 HD2 0.00 0.07 -0.41 -0.04 7.28 6.90 1b63A1 PHE 94 HE2 -0.00 0.05 -0.07 -0.04 7.38 7.32 1b63A1 PHE 94 HZ -0.00 0.12 -0.04 -0.04 7.32 7.35 1b63A1 ARG 95 H -0.41 -0.11 0.21 -0.55 8.46 7.59 1b63A1 ARG 95 HA 0.03 0.26 0.54 -0.75 4.34 4.42 1b63A1 ARG 95 HB2 -0.18 -0.17 0.10 -0.04 1.90 1.61 1b63A1 ARG 95 HB3 -0.06 0.08 0.07 -0.04 1.80 1.85 1b63A1 ARG 95 HG2 -0.18 0.07 -0.03 -0.04 1.67 1.49 1b63A1 ARG 95 HG3 -0.88 -0.09 0.08 -0.04 1.67 0.74 1b63A1 ARG 95 HD2 -0.26 0.12 0.08 -0.04 3.22 3.12 1b63A1 ARG 95 HD3 -0.22 0.01 0.11 -0.04 3.22 3.07 1b63A1 GLY 96 H -0.06 -0.06 -0.12 -0.55 8.43 7.64 1b63A1 GLY 96 HA2 -0.02 0.09 0.17 -0.51 4.01 3.74 1b63A1 GLY 96 HA3 0.01 0.09 -0.05 -0.51 4.01 3.55 1b63A1 GLU 97 H -0.08 -0.14 -0.16 -0.55 8.60 7.67 1b63A1 GLU 97 HA -0.10 0.31 1.00 -0.75 4.29 4.74 1b63A1 GLU 97 HB2 -0.08 -0.05 -0.05 -0.04 2.09 1.87 1b63A1 GLU 97 HB3 -0.08 0.03 -0.10 -0.04 1.99 1.81 1b63A1 GLU 97 HG2 -0.04 0.12 -0.32 -0.04 2.34 2.06 1b63A1 GLU 97 HG3 0.01 0.06 -0.07 -0.04 2.34 2.30 1b63A1 ALA 98 H -0.07 -0.01 0.08 -0.55 8.40 7.85 1b63A1 ALA 98 HA -0.05 0.09 0.29 -0.75 4.34 3.92 1b63A1 ALA 98 HB3 -0.05 0.02 0.05 -0.04 1.41 1.40 1b63A1 LEU 99 H -0.03 0.13 -0.17 -0.55 8.37 7.75 1b63A1 LEU 99 HA -0.01 0.03 0.38 -0.75 4.35 4.00 1b63A1 LEU 99 HB2 -0.02 0.30 0.08 -0.04 1.64 1.95 1b63A1 LEU 99 HB3 -0.00 0.01 -0.08 -0.04 1.64 1.53 1b63A1 LEU 99 HG -0.01 -0.11 -0.02 -0.04 1.64 1.46 1b63A1 LEU 99 HD13 -0.00 0.04 -0.09 -0.04 0.93 0.83 1b63A1 LEU 99 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 1b63A1 ALA 100 H -0.04 0.16 -0.27 -0.55 8.40 7.71 1b63A1 ALA 100 HA -0.02 0.12 0.40 -0.75 4.34 4.09 1b63A1 ALA 100 HB3 -0.06 0.05 -0.14 -0.04 1.41 1.22 1b63A1 SER 101 H -0.04 0.60 -0.14 -0.55 8.46 8.33 1b63A1 SER 101 HA -0.02 0.06 0.36 -0.75 4.49 4.14 1b63A1 SER 101 HB2 -0.02 0.07 0.04 -0.04 3.95 3.99 1b63A1 SER 101 HB3 -0.01 -0.07 -0.12 -0.04 3.93 3.69 1b63A1 ILE 102 H -0.00 0.57 -0.14 -0.55 8.25 8.12 1b63A1 ILE 102 HA 0.03 0.02 0.35 -0.75 4.18 3.82 1b63A1 ILE 102 HB 0.00 0.08 0.07 -0.04 1.89 2.01 1b63A1 ILE 102 HG12 0.00 -0.06 -0.05 -0.04 1.49 1.34 1b63A1 ILE 102 HG13 -0.01 0.17 0.05 -0.04 1.21 1.39 1b63A1 ILE 102 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.67 1b63A1 ILE 102 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.70 1b63A1 SER 103 H 0.02 0.66 -0.15 -0.55 8.46 8.43 1b63A1 SER 103 HA 0.05 -0.06 0.41 -0.75 4.49 4.13 1b63A1 SER 103 HB2 0.05 -0.08 0.15 -0.04 3.95 4.04 1b63A1 SER 103 HB3 0.03 -0.03 0.12 -0.04 3.93 4.01 1b63A1 SER 104 H 0.03 0.40 -0.54 -0.55 8.46 7.80 1b63A1 SER 104 HA 0.05 0.04 0.45 -0.75 4.49 4.28 1b63A1 SER 104 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 1b63A1 SER 104 HB3 0.01 0.03 0.04 -0.04 3.93 3.97 1b63A1 VAL 105 H 0.07 0.41 -0.40 -0.55 8.24 7.77 1b63A1 VAL 105 HA 0.06 0.15 0.90 -0.75 4.13 4.49 1b63A1 VAL 105 HB 0.35 -0.16 0.21 -0.04 2.12 2.48 1b63A1 VAL 105 HG13 0.10 0.01 -0.15 -0.04 0.97 0.89 1b63A1 VAL 105 HG23 0.13 0.04 -0.01 -0.04 0.95 1.07 1b63A1 SER 106 H 0.16 0.51 -0.11 -0.55 8.46 8.47 1b63A1 SER 106 HA 0.31 0.12 0.42 -0.75 4.49 4.58 1b63A1 SER 106 HB2 0.01 0.06 -0.03 -0.04 3.95 3.95 1b63A1 SER 106 HB3 0.00 -0.01 -0.21 -0.04 3.93 3.68 1b63A1 ARG 107 H -0.03 0.60 0.15 -0.55 8.46 8.63 1b63A1 ARG 107 HA -0.03 0.20 0.84 -0.75 4.34 4.59 1b63A1 ARG 107 HB2 -0.14 -0.11 0.21 -0.04 1.90 1.83 1b63A1 ARG 107 HB3 -0.14 0.01 0.07 -0.04 1.80 1.70 1b63A1 ARG 107 HG2 -0.56 0.02 -0.11 -0.04 1.67 0.98 1b63A1 ARG 107 HG3 -0.33 -0.04 -0.03 -0.04 1.67 1.23 1b63A1 ARG 107 HD2 -0.19 0.00 0.02 -0.04 3.22 3.01 1b63A1 ARG 107 HD3 -0.16 0.13 -0.04 -0.04 3.22 3.11 1b63A1 LEU 108 H 0.03 0.30 0.08 -0.55 8.37 8.23 1b63A1 LEU 108 HA 0.01 0.38 1.16 -0.75 4.35 5.14 1b63A1 LEU 108 HB2 0.02 -0.03 -0.10 -0.04 1.64 1.49 1b63A1 LEU 108 HB3 0.04 -0.01 0.14 -0.04 1.64 1.77 1b63A1 LEU 108 HG 0.02 0.03 -0.06 -0.04 1.64 1.60 1b63A1 LEU 108 HD13 0.01 -0.00 -0.10 -0.04 0.93 0.80 1b63A1 LEU 108 HD23 0.04 -0.01 -0.37 -0.04 0.89 0.51 1b63A1 THR 109 H 0.02 0.65 0.46 -0.55 8.28 8.86 1b63A1 THR 109 HA 0.13 0.29 1.12 -0.75 4.39 5.18 1b63A1 THR 109 HB 0.03 -0.08 0.13 -0.04 4.32 4.36 1b63A1 THR 109 HG23 0.11 -0.00 -0.15 -0.04 1.22 1.14 1b63A1 LEU 110 H 0.09 0.76 0.39 -0.55 8.37 9.07 1b63A1 LEU 110 HA 0.02 0.26 1.15 -0.75 4.35 5.02 1b63A1 LEU 110 HB2 0.02 -0.02 -0.03 -0.04 1.64 1.57 1b63A1 LEU 110 HB3 0.03 0.03 0.18 -0.04 1.64 1.84 1b63A1 LEU 110 HG 0.01 -0.04 -0.26 -0.04 1.64 1.31 1b63A1 LEU 110 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.84 1b63A1 LEU 110 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.74 1b63A1 THR 111 H -0.02 0.65 0.40 -0.55 8.28 8.76 1b63A1 THR 111 HA -0.00 0.32 1.19 -0.75 4.39 5.14 1b63A1 THR 111 HB -0.01 -0.06 0.13 -0.04 4.32 4.35 1b63A1 THR 111 HG23 0.01 0.02 -0.17 -0.04 1.22 1.04 1b63A1 SER 112 H -0.05 0.66 0.38 -0.55 8.46 8.90 1b63A1 SER 112 HA -0.42 0.27 0.79 -0.75 4.49 4.38 1b63A1 SER 112 HB2 -0.08 0.02 -0.25 -0.04 3.95 3.59 1b63A1 SER 112 HB3 -0.02 0.00 -0.05 -0.04 3.93 3.83 1b63A1 ARG 113 H -0.03 0.60 0.36 -0.55 8.46 8.84 1b63A1 ARG 113 HA 0.10 0.03 0.72 -0.75 4.34 4.43 1b63A1 ARG 113 HB2 0.05 -0.08 -0.13 -0.04 1.90 1.71 1b63A1 ARG 113 HB3 0.10 0.20 -0.15 -0.04 1.80 1.91 1b63A1 ARG 113 HG2 0.06 0.11 -0.25 -0.04 1.67 1.56 1b63A1 ARG 113 HG3 0.08 -0.06 -0.03 -0.04 1.67 1.62 1b63A1 ARG 113 HD2 0.03 0.02 -0.71 -0.04 3.22 2.52 1b63A1 ARG 113 HD3 0.01 -0.16 -0.58 -0.04 3.22 2.45 1b63A1 THR 114 H 0.08 0.07 0.14 -0.55 8.28 8.02 1b63A1 THR 114 HA 0.04 0.42 0.89 -0.75 4.39 4.98 1b63A1 THR 114 HB 0.03 -0.02 0.12 -0.04 4.32 4.42 1b63A1 THR 114 HG23 0.03 0.08 -0.35 -0.04 1.22 0.94 1b63A1 ALA 115 H 0.03 0.25 0.19 -0.55 8.40 8.33 1b63A1 ALA 115 HA 0.03 0.14 0.40 -0.75 4.34 4.15 1b63A1 ALA 115 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 1b63A1 GLU 116 H 0.03 -0.02 -0.32 -0.55 8.60 7.75 1b63A1 GLU 116 HA 0.03 0.17 0.55 -0.75 4.29 4.29 1b63A1 GLU 116 HB2 0.03 -0.06 -0.01 -0.04 2.09 2.01 1b63A1 GLU 116 HB3 0.03 0.00 0.09 -0.04 1.99 2.07 1b63A1 GLU 116 HG2 0.02 0.00 0.01 -0.04 2.34 2.33 1b63A1 GLU 116 HG3 0.02 0.05 -0.02 -0.04 2.34 2.36 1b63A1 GLN 117 H 0.05 0.42 -0.33 -0.55 8.47 8.07 1b63A1 GLN 117 HA 0.08 0.10 0.97 -0.75 4.36 4.74 1b63A1 GLN 117 HB2 0.10 0.04 0.17 -0.04 2.15 2.42 1b63A1 GLN 117 HB3 0.16 0.11 0.13 -0.04 2.02 2.39 1b63A1 GLN 117 HG2 0.11 0.02 0.00 -0.04 2.40 2.49 1b63A1 GLN 117 HG3 0.08 -0.12 -0.06 -0.04 2.39 2.25 1b63A1 GLN 117 HE21 0.33 0.02 0.16 -0.04 6.97 7.44 1b63A1 GLN 117 HE22 0.22 0.41 0.23 -0.04 7.69 8.51 1b63A1 GLN 118 H 0.07 0.07 0.22 -0.55 8.47 8.28 1b63A1 GLN 118 HA 0.02 0.17 0.62 -0.75 4.36 4.43 1b63A1 GLN 118 HB2 0.04 -0.06 0.11 -0.04 2.15 2.20 1b63A1 GLN 118 HB3 0.01 0.00 0.07 -0.04 2.02 2.07 1b63A1 GLN 118 HG2 0.02 0.05 -0.00 -0.04 2.40 2.43 1b63A1 GLN 118 HG3 0.03 0.01 0.01 -0.04 2.39 2.41 1b63A1 GLN 118 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1b63A1 GLN 118 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1b63A1 GLU 119 H 0.09 -0.09 0.09 -0.55 8.60 8.14 1b63A1 GLU 119 HA -0.13 0.18 0.83 -0.75 4.29 4.41 1b63A1 GLU 119 HB2 0.31 -0.07 0.09 -0.04 2.09 2.37 1b63A1 GLU 119 HB3 -0.39 0.10 0.08 -0.04 1.99 1.74 1b63A1 GLU 119 HG2 0.08 -0.12 0.03 -0.04 2.34 2.28 1b63A1 GLU 119 HG3 0.14 0.01 0.03 -0.04 2.34 2.48 1b63A1 ALA 120 H -0.34 0.23 0.30 -0.55 8.40 8.04 1b63A1 ALA 120 HA -0.02 0.18 0.91 -0.75 4.34 4.66 1b63A1 ALA 120 HB3 -0.05 0.11 -0.12 -0.04 1.41 1.31 1b63A1 TRP 121 H 0.12 0.60 0.35 -0.55 7.97 8.49 1b63A1 TRP 121 HA -0.00 0.21 0.92 -0.75 4.62 5.00 1b63A1 TRP 121 HB2 -0.02 -0.03 0.03 -0.04 3.23 3.16 1b63A1 TRP 121 HB3 -0.02 0.02 0.08 -0.04 3.23 3.26 1b63A1 TRP 121 HD1 -0.01 0.05 -0.13 -0.04 7.22 7.09 1b63A1 TRP 121 HE1 -0.00 -0.05 -0.14 -0.04 10.20 9.97 1b63A1 TRP 121 HE3 -0.01 0.05 -0.45 -0.04 7.59 7.14 1b63A1 TRP 121 HZ2 -0.00 -0.04 -0.03 -0.04 7.44 7.33 1b63A1 TRP 121 HZ3 -0.01 0.01 -0.08 -0.04 7.13 7.01 1b63A1 TRP 121 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 1b63A1 GLN 122 H 0.25 0.62 0.37 -0.55 8.47 9.16 1b63A1 GLN 122 HA 0.08 0.39 1.15 -0.75 4.36 5.23 1b63A1 GLN 122 HB2 0.07 -0.05 -0.17 -0.04 2.15 1.95 1b63A1 GLN 122 HB3 0.10 0.05 0.02 -0.04 2.02 2.15 1b63A1 GLN 122 HG2 0.19 -0.01 -0.21 -0.04 2.40 2.33 1b63A1 GLN 122 HG3 0.11 0.01 -0.11 -0.04 2.39 2.35 1b63A1 GLN 122 HE21 0.09 -0.03 -0.08 -0.04 6.97 6.91 1b63A1 GLN 122 HE22 0.23 -0.01 -0.12 -0.04 7.69 7.75 1b63A1 ALA 123 H 0.07 0.66 0.46 -0.55 8.40 9.04 1b63A1 ALA 123 HA -0.15 0.39 1.08 -0.75 4.34 4.91 1b63A1 ALA 123 HB3 -0.03 -0.03 -0.08 -0.04 1.41 1.23 1b63A1 TYR 124 H -0.37 0.41 0.37 -0.55 8.29 8.15 1b63A1 TYR 124 HA 0.01 0.10 0.63 -0.75 4.56 4.54 1b63A1 TYR 124 HB2 0.01 0.12 0.19 -0.04 3.06 3.34 1b63A1 TYR 124 HB3 0.01 0.05 0.14 -0.04 2.98 3.15 1b63A1 TYR 124 HD2 0.02 0.05 -0.32 -0.04 7.15 6.85 1b63A1 TYR 124 HE2 0.02 -0.02 -0.11 -0.04 6.85 6.70 1b63A1 ALA 125 H 0.15 0.19 0.22 -0.55 8.40 8.42 1b63A1 ALA 125 HA 0.06 0.39 0.86 -0.75 4.34 4.89 1b63A1 ALA 125 HB3 0.04 -0.01 -0.05 -0.04 1.41 1.35 1b63A1 GLU 126 H 0.07 0.46 0.20 -0.55 8.60 8.79 1b63A1 GLU 126 HA 0.09 0.19 0.76 -0.75 4.29 4.58 1b63A1 GLU 126 HB2 0.10 -0.01 -0.02 -0.04 2.09 2.11 1b63A1 GLU 126 HB3 0.08 -0.10 0.09 -0.04 1.99 2.02 1b63A1 GLU 126 HG2 0.11 0.07 -0.04 -0.04 2.34 2.45 1b63A1 GLU 126 HG3 0.30 0.02 -0.64 -0.04 2.34 1.98 1b63A1 GLY 127 H 0.07 0.17 0.15 -0.55 8.43 8.27 1b63A1 GLY 127 HA2 0.04 0.07 0.45 -0.51 4.01 4.06 1b63A1 GLY 127 HA3 0.04 0.07 0.46 -0.51 4.01 4.07 1b63A1 ARG 128 H 0.02 0.19 0.20 -0.55 8.46 8.32 1b63A1 ARG 128 HA 0.02 0.07 0.41 -0.75 4.34 4.08 1b63A1 ARG 128 HB2 0.01 0.01 0.14 -0.04 1.90 2.02 1b63A1 ARG 128 HB3 0.01 0.00 0.10 -0.04 1.80 1.87 1b63A1 ARG 128 HG2 0.01 0.03 0.11 -0.04 1.67 1.77 1b63A1 ARG 128 HG3 0.01 -0.02 0.14 -0.04 1.67 1.77 1b63A1 ARG 128 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 1b63A1 ARG 128 HD3 0.01 0.00 0.06 -0.04 3.22 3.25 1b63A1 ASP 129 H 0.02 0.01 -0.42 -0.55 8.40 7.47 1b63A1 ASP 129 HA 0.01 0.15 0.89 -0.75 4.63 4.93 1b63A1 ASP 129 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 1b63A1 ASP 129 HB3 0.01 0.06 0.11 -0.04 2.70 2.83 1b63A1 MET 130 H 0.02 0.66 -0.18 -0.55 8.47 8.43 1b63A1 MET 130 HA 0.03 0.03 0.22 -0.75 4.52 4.06 1b63A1 MET 130 HB2 0.00 0.14 -0.05 -0.04 2.15 2.21 1b63A1 MET 130 HB3 0.01 0.00 0.08 -0.04 2.03 2.08 1b63A1 MET 130 HG2 0.01 -0.12 -0.43 -0.04 2.63 2.05 1b63A1 MET 130 HG3 0.00 0.00 -0.25 -0.04 2.56 2.27 1b63A1 MET 130 HE3 0.03 0.00 -0.17 -0.04 2.10 1.91 1b63A1 ASN 131 H 0.03 0.35 0.13 -0.55 8.53 8.49 1b63A1 ASN 131 HA -0.00 0.09 0.51 -0.75 4.76 4.60 1b63A1 ASN 131 HB2 0.02 -0.04 0.07 -0.04 2.88 2.89 1b63A1 ASN 131 HB3 0.00 0.05 0.00 -0.04 2.79 2.80 1b63A1 ASN 131 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 1b63A1 ASN 131 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 1b63A1 VAL 132 H -0.03 0.12 0.22 -0.55 8.24 8.00 1b63A1 VAL 132 HA -0.06 0.40 1.04 -0.75 4.13 4.75 1b63A1 VAL 132 HB -0.05 -0.08 0.08 -0.04 2.12 2.02 1b63A1 VAL 132 HG13 -0.09 -0.03 -0.23 -0.04 0.97 0.58 1b63A1 VAL 132 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.83 1b63A1 THR 133 H -0.33 0.54 0.37 -0.55 8.28 8.32 1b63A1 THR 133 HA -0.13 0.15 0.97 -0.75 4.39 4.62 1b63A1 THR 133 HB -0.14 0.02 0.04 -0.04 4.32 4.20 1b63A1 THR 133 HG23 -0.05 0.02 -0.15 -0.04 1.22 1.00 1b63A1 VAL 134 H -0.09 0.21 0.19 -0.55 8.24 8.00 1b63A1 VAL 134 HA -0.05 0.38 1.10 -0.75 4.13 4.81 1b63A1 VAL 134 HB -0.09 -0.04 0.11 -0.04 2.12 2.06 1b63A1 VAL 134 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.82 1b63A1 VAL 134 HG23 -0.09 -0.01 -0.17 -0.04 0.95 0.63 1b63A1 LYS 135 H 0.16 0.65 0.41 -0.55 8.42 9.09 1b63A1 LYS 135 HA 0.27 0.14 0.85 -0.75 4.32 4.82 1b63A1 LYS 135 HB2 0.10 0.03 0.12 -0.04 1.87 2.08 1b63A1 LYS 135 HB3 0.08 -0.03 -0.16 -0.04 1.79 1.64 1b63A1 LYS 135 HG2 0.09 0.01 -0.08 -0.04 1.46 1.43 1b63A1 LYS 135 HG3 0.11 0.05 -0.11 -0.04 1.46 1.47 1b63A1 LYS 135 HD2 0.16 -0.04 -0.08 -0.04 1.69 1.69 1b63A1 LYS 135 HD3 0.09 0.04 -0.05 -0.04 1.68 1.72 1b63A1 LYS 135 HE2 0.13 -0.01 -0.07 -0.04 2.99 3.00 1b63A1 LYS 135 HE3 0.29 -0.01 -0.12 -0.04 2.99 3.10 1b63A1 PRO 136 HA -0.86 0.18 0.61 -0.51 4.44 3.86 1b63A1 PRO 136 HB2 -0.15 -0.00 0.04 -0.04 2.28 2.13 1b63A1 PRO 136 HB3 -0.43 0.03 0.15 -0.04 2.02 1.73 1b63A1 PRO 136 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1b63A1 PRO 136 HG3 0.02 0.03 0.10 -0.04 2.03 2.14 1b63A1 PRO 136 HD2 0.05 0.10 0.21 -0.04 3.68 4.00 1b63A1 PRO 136 HD3 0.22 0.13 0.28 -0.04 3.65 4.24 1b63A1 ALA 137 H -0.45 0.50 0.29 -0.55 8.40 8.19 1b63A1 ALA 137 HA -0.08 0.05 0.42 -0.75 4.34 3.97 1b63A1 ALA 137 HB3 -0.03 0.03 -0.28 -0.04 1.41 1.09 1b63A1 ALA 138 H -0.03 0.20 0.10 -0.55 8.40 8.13 1b63A1 ALA 138 HA -0.06 0.15 0.83 -0.75 4.34 4.50 1b63A1 ALA 138 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 1b63A1 HIS 139 H 0.02 0.29 0.05 -0.55 8.41 8.22 1b63A1 HIS 139 HA -0.02 0.05 0.37 -0.75 4.63 4.29 1b63A1 HIS 139 HB2 -0.02 0.08 -0.46 -0.04 3.26 2.82 1b63A1 HIS 139 HB3 -0.01 -0.04 -0.28 -0.04 3.20 2.83 1b63A1 HIS 139 HD2 0.01 -0.05 -0.09 -0.04 6.97 6.80 1b63A1 HIS 139 HE1 0.02 -0.04 -0.55 -0.04 7.75 7.13 1b63A1 PRO 140 HA 0.02 0.08 0.43 -0.51 4.44 4.45 1b63A1 PRO 140 HB2 -0.01 0.07 0.07 -0.04 2.28 2.37 1b63A1 PRO 140 HB3 -0.06 -0.03 0.06 -0.04 2.02 1.96 1b63A1 PRO 140 HG2 -0.16 0.12 -0.26 -0.04 2.03 1.68 1b63A1 PRO 140 HG3 -0.18 0.01 -0.05 -0.04 2.03 1.76 1b63A1 PRO 140 HD2 -0.97 0.09 0.07 -0.04 3.68 2.83 1b63A1 PRO 140 HD3 -0.23 0.08 0.03 -0.04 3.65 3.49 1b63A1 VAL 141 H 0.05 0.04 0.09 -0.55 8.24 7.87 1b63A1 VAL 141 HA 0.08 0.16 0.36 -0.75 4.13 3.99 1b63A1 VAL 141 HB 0.04 -0.06 0.13 -0.04 2.12 2.19 1b63A1 VAL 141 HG13 0.04 0.02 -0.14 -0.04 0.97 0.85 1b63A1 VAL 141 HG23 0.04 -0.00 -0.09 -0.04 0.95 0.86 1b63A1 GLY 142 H 0.08 0.52 0.35 -0.55 8.43 8.84 1b63A1 GLY 142 HA2 0.06 0.07 0.16 -0.51 4.01 3.80 1b63A1 GLY 142 HA3 0.12 0.29 0.96 -0.51 4.01 4.87 1b63A1 THR 143 H 0.10 0.30 0.31 -0.55 8.28 8.44 1b63A1 THR 143 HA -0.24 0.34 1.18 -0.75 4.39 4.91 1b63A1 THR 143 HB 0.01 -0.08 0.00 -0.04 4.32 4.21 1b63A1 THR 143 HG23 -0.03 0.04 -0.08 -0.04 1.22 1.10 1b63A1 THR 144 H -0.10 0.73 0.45 -0.55 8.28 8.80 1b63A1 THR 144 HA 0.10 0.31 1.15 -0.75 4.39 5.19 1b63A1 THR 144 HB 0.16 -0.03 0.12 -0.04 4.32 4.53 1b63A1 THR 144 HG23 0.08 -0.02 -0.21 -0.04 1.22 1.03 1b63A1 LEU 145 H 0.04 0.66 0.41 -0.55 8.37 8.93 1b63A1 LEU 145 HA 0.02 0.32 1.16 -0.75 4.35 5.10 1b63A1 LEU 145 HB2 0.02 -0.00 0.17 -0.04 1.64 1.79 1b63A1 LEU 145 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 1b63A1 LEU 145 HG 0.01 -0.05 -0.04 -0.04 1.64 1.52 1b63A1 LEU 145 HD13 0.01 0.04 -0.01 -0.04 0.93 0.94 1b63A1 LEU 145 HD23 0.01 0.05 -0.25 -0.04 0.89 0.66 1b63A1 GLU 146 H 0.02 0.62 0.38 -0.55 8.60 9.07 1b63A1 GLU 146 HA 0.01 0.25 1.11 -0.75 4.29 4.92 1b63A1 GLU 146 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 1b63A1 GLU 146 HB3 0.00 0.00 0.03 -0.04 1.99 1.98 1b63A1 GLU 146 HG2 0.02 -0.02 -0.00 -0.04 2.34 2.29 1b63A1 GLU 146 HG3 0.03 -0.01 -0.32 -0.04 2.34 1.99 1b63A1 VAL 147 H -0.00 0.70 0.34 -0.55 8.24 8.72 1b63A1 VAL 147 HA -0.01 0.22 0.96 -0.75 4.13 4.55 1b63A1 VAL 147 HB -0.02 -0.05 0.15 -0.04 2.12 2.16 1b63A1 VAL 147 HG13 -0.04 -0.00 -0.21 -0.04 0.97 0.68 1b63A1 VAL 147 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.69 1b63A1 LEU 148 H -0.04 0.61 0.20 -0.55 8.37 8.60 1b63A1 LEU 148 HA -0.03 0.24 1.03 -0.75 4.35 4.84 1b63A1 LEU 148 HB2 -0.08 0.06 0.15 -0.04 1.64 1.73 1b63A1 LEU 148 HB3 -0.07 0.01 0.10 -0.04 1.64 1.64 1b63A1 LEU 148 HG -0.03 0.04 0.07 -0.04 1.64 1.68 1b63A1 LEU 148 HD13 -0.03 -0.00 -0.36 -0.04 0.93 0.50 1b63A1 LEU 148 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 1b63A1 ASP 149 H -0.03 0.43 0.21 -0.55 8.40 8.46 1b63A1 ASP 149 HA 0.02 0.24 0.46 -0.75 4.63 4.60 1b63A1 ASP 149 HB2 -0.20 0.02 -0.09 -0.04 2.71 2.40 1b63A1 ASP 149 HB3 0.04 -0.02 0.17 -0.04 2.70 2.86 1b63A1 LEU 150 H -0.05 0.12 -0.20 -0.55 8.37 7.70 1b63A1 LEU 150 HA -0.11 0.11 0.40 -0.75 4.35 4.00 1b63A1 LEU 150 HB2 -0.19 0.05 0.04 -0.04 1.64 1.49 1b63A1 LEU 150 HB3 -0.43 -0.03 -0.00 -0.04 1.64 1.14 1b63A1 LEU 150 HG -0.29 -0.04 -0.09 -0.04 1.64 1.17 1b63A1 LEU 150 HD13 -0.71 -0.02 -0.22 -0.04 0.93 -0.06 1b63A1 LEU 150 HD23 -0.87 0.04 -0.05 -0.04 0.89 -0.03 1b63A1 PHE 151 H 0.08 0.87 0.43 -0.55 8.34 9.18 1b63A1 PHE 151 HA -0.00 -0.02 0.39 -0.75 4.62 4.23 1b63A1 PHE 151 HB2 0.05 0.28 0.07 -0.04 3.15 3.51 1b63A1 PHE 151 HB3 0.03 -0.05 0.16 -0.04 3.06 3.16 1b63A1 PHE 151 HD2 0.04 0.03 -0.06 -0.04 7.28 7.25 1b63A1 PHE 151 HE2 0.02 0.02 -0.13 -0.04 7.38 7.26 1b63A1 PHE 151 HZ 0.01 0.06 -0.39 -0.04 7.32 6.95 1b63A1 TYR 152 H 0.36 0.58 -0.13 -0.55 8.29 8.55 1b63A1 TYR 152 HA 0.07 0.05 0.30 -0.75 4.56 4.22 1b63A1 TYR 152 HB2 0.03 -0.08 0.08 -0.04 3.06 3.05 1b63A1 TYR 152 HB3 0.03 0.21 0.15 -0.04 2.98 3.32 1b63A1 TYR 152 HD2 0.02 0.11 -0.08 -0.04 7.15 7.16 1b63A1 TYR 152 HE2 0.02 0.02 -0.19 -0.04 6.85 6.66 1b63A1 ASN 153 H -0.57 0.08 -0.39 -0.55 8.53 7.10 1b63A1 ASN 153 HA -0.33 0.21 0.83 -0.75 4.76 4.72 1b63A1 ASN 153 HB2 -0.34 -0.03 0.13 -0.04 2.88 2.61 1b63A1 ASN 153 HB3 -1.35 -0.02 -0.07 -0.04 2.79 1.31 1b63A1 ASN 153 HD21 -0.07 0.64 0.14 -0.04 7.03 7.70 1b63A1 ASN 153 HD22 -0.14 -0.13 0.01 -0.04 7.74 7.44 1b63A1 THR 154 H -0.05 0.43 -0.47 -0.55 8.28 7.64 1b63A1 THR 154 HA -0.06 0.17 0.81 -0.75 4.39 4.56 1b63A1 THR 154 HB -0.08 -0.08 0.12 -0.04 4.32 4.23 1b63A1 THR 154 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.03 1b63A1 PRO 155 HA -0.00 0.13 0.39 -0.51 4.44 4.44 1b63A1 PRO 155 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.24 1b63A1 PRO 155 HB3 -0.01 0.08 0.08 -0.04 2.02 2.12 1b63A1 PRO 155 HG2 -0.03 -0.14 0.10 -0.04 2.03 1.93 1b63A1 PRO 155 HG3 -0.02 0.08 0.05 -0.04 2.03 2.10 1b63A1 PRO 155 HD2 -0.05 0.22 0.07 -0.04 3.68 3.87 1b63A1 PRO 155 HD3 -0.04 0.20 -0.12 -0.04 3.65 3.64 1b63A1 ALA 156 H -0.03 0.13 -0.08 -0.55 8.40 7.88 1b63A1 ALA 156 HA -0.06 0.09 0.45 -0.75 4.34 4.07 1b63A1 ALA 156 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1b63A1 ARG 157 H -0.08 0.15 -0.20 -0.55 8.46 7.77 1b63A1 ARG 157 HA 0.19 0.08 0.51 -0.75 4.34 4.37 1b63A1 ARG 157 HB2 -0.57 0.11 0.11 -0.04 1.90 1.51 1b63A1 ARG 157 HB3 -0.90 0.05 0.03 -0.04 1.80 0.94 1b63A1 ARG 157 HG2 -0.17 0.02 0.01 -0.04 1.67 1.49 1b63A1 ARG 157 HG3 -0.14 -0.12 0.03 -0.04 1.67 1.40 1b63A1 ARG 157 HD2 -0.29 -0.01 0.02 -0.04 3.22 2.90 1b63A1 ARG 157 HD3 -0.35 0.09 0.00 -0.04 3.22 2.91 1b63A1 ARG 158 H -0.04 0.40 -0.06 -0.55 8.46 8.21 1b63A1 ARG 158 HA 0.27 0.02 0.40 -0.75 4.34 4.27 1b63A1 ARG 158 HB2 0.15 0.21 0.10 -0.04 1.90 2.32 1b63A1 ARG 158 HB3 0.06 0.04 0.07 -0.04 1.80 1.93 1b63A1 ARG 158 HG2 0.10 -0.05 -0.06 -0.04 1.67 1.62 1b63A1 ARG 158 HG3 0.21 -0.01 0.06 -0.04 1.67 1.89 1b63A1 ARG 158 HD2 0.11 -0.07 -0.06 -0.04 3.22 3.15 1b63A1 ARG 158 HD3 0.16 0.10 -0.26 -0.04 3.22 3.17 1b63A1 LYS 159 H -0.05 0.28 -0.47 -0.55 8.42 7.63 1b63A1 LYS 159 HA -0.07 -0.01 0.34 -0.75 4.32 3.83 1b63A1 LYS 159 HB2 -0.40 0.25 0.13 -0.04 1.87 1.81 1b63A1 LYS 159 HB3 -0.29 -0.08 0.03 -0.04 1.79 1.41 1b63A1 LYS 159 HG2 -0.09 0.33 0.17 -0.04 1.46 1.83 1b63A1 LYS 159 HG3 -0.15 -0.10 0.07 -0.04 1.46 1.24 1b63A1 LYS 159 HD2 -0.10 -0.04 0.03 -0.04 1.69 1.54 1b63A1 LYS 159 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 1b63A1 LYS 159 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1b63A1 LYS 159 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 1b63A1 PHE 160 H 0.03 0.33 -0.30 -0.55 8.34 7.85 1b63A1 PHE 160 HA -0.00 0.01 0.45 -0.75 4.62 4.32 1b63A1 PHE 160 HB2 -0.06 0.21 0.14 -0.04 3.15 3.40 1b63A1 PHE 160 HB3 -0.02 -0.09 0.10 -0.04 3.06 3.02 1b63A1 PHE 160 HD2 -0.07 0.00 0.11 -0.04 7.28 7.28 1b63A1 PHE 160 HE2 -0.05 -0.06 -0.04 -0.04 7.38 7.20 1b63A1 PHE 160 HZ -0.03 -0.05 -0.01 -0.04 7.32 7.19 1b63A1 LEU 161 H 0.13 0.45 -0.41 -0.55 8.37 8.00 1b63A1 LEU 161 HA 0.15 -0.12 0.46 -0.75 4.35 4.08 1b63A1 LEU 161 HB2 0.11 0.16 0.16 -0.04 1.64 2.04 1b63A1 LEU 161 HB3 0.11 -0.06 0.03 -0.04 1.64 1.68 1b63A1 LEU 161 HG 0.32 0.10 0.11 -0.04 1.64 2.13 1b63A1 LEU 161 HD13 0.16 -0.00 0.05 -0.04 0.93 1.10 1b63A1 LEU 161 HD23 0.19 -0.04 0.01 -0.04 0.89 1.01 1b63A1 ARG 162 H 0.09 -0.03 0.18 -0.55 8.46 8.15 1b63A1 ARG 162 HA 0.07 0.22 0.65 -0.75 4.34 4.53 1b63A1 ARG 162 HB2 0.10 -0.06 0.12 -0.04 1.90 2.01 1b63A1 ARG 162 HB3 0.09 -0.25 0.25 -0.04 1.80 1.84 1b63A1 ARG 162 HG2 0.08 0.18 0.06 -0.04 1.67 1.94 1b63A1 ARG 162 HG3 0.09 -0.04 0.05 -0.04 1.67 1.72 1b63A1 ARG 162 HD2 0.07 -0.11 0.07 -0.04 3.22 3.20 1b63A1 ARG 162 HD3 0.06 0.14 -0.02 -0.04 3.22 3.36 1b63A1 THR 163 H 0.07 0.09 0.18 -0.55 8.28 8.07 1b63A1 THR 163 HA 0.06 0.22 0.47 -0.75 4.39 4.38 1b63A1 THR 163 HB 0.06 -0.05 0.16 -0.04 4.32 4.45 1b63A1 THR 163 HG23 0.04 0.06 0.10 -0.04 1.22 1.38 1b63A1 GLU 164 H 0.07 0.22 0.16 -0.55 8.60 8.51 1b63A1 GLU 164 HA 0.12 0.14 0.26 -0.75 4.29 4.06 1b63A1 GLU 164 HB2 0.08 0.11 0.09 -0.04 2.09 2.33 1b63A1 GLU 164 HB3 0.08 -0.01 0.13 -0.04 1.99 2.15 1b63A1 GLU 164 HG2 0.26 0.03 -0.30 -0.04 2.34 2.28 1b63A1 GLU 164 HG3 0.20 -0.25 -0.13 -0.04 2.34 2.12 1b63A1 LYS 165 H 0.10 0.09 -0.17 -0.55 8.42 7.89 1b63A1 LYS 165 HA 0.20 0.09 0.40 -0.75 4.32 4.25 1b63A1 LYS 165 HB2 0.08 0.03 0.09 -0.04 1.87 2.03 1b63A1 LYS 165 HB3 0.08 -0.06 0.08 -0.04 1.79 1.85 1b63A1 LYS 165 HG2 0.09 0.03 -0.23 -0.04 1.46 1.31 1b63A1 LYS 165 HG3 0.11 0.02 0.01 -0.04 1.46 1.56 1b63A1 LYS 165 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 1b63A1 LYS 165 HD3 0.05 -0.00 -0.01 -0.04 1.68 1.67 1b63A1 LYS 165 HE2 0.05 0.02 -0.03 -0.04 2.99 2.98 1b63A1 LYS 165 HE3 0.06 0.01 -0.01 -0.04 2.99 3.01 1b63A1 THR 166 H 0.10 0.02 -0.18 -0.55 8.28 7.67 1b63A1 THR 166 HA 0.08 0.08 0.39 -0.75 4.39 4.19 1b63A1 THR 166 HB 0.11 0.02 0.17 -0.04 4.32 4.58 1b63A1 THR 166 HG23 0.20 0.03 -0.06 -0.04 1.22 1.34 1b63A1 GLU 167 H 0.13 0.70 -0.11 -0.55 8.60 8.78 1b63A1 GLU 167 HA 0.18 -0.01 0.38 -0.75 4.29 4.08 1b63A1 GLU 167 HB2 0.11 0.01 0.11 -0.04 2.09 2.28 1b63A1 GLU 167 HB3 0.07 0.08 0.09 -0.04 1.99 2.19 1b63A1 GLU 167 HG2 0.10 0.09 -0.14 -0.04 2.34 2.35 1b63A1 GLU 167 HG3 0.08 0.06 -0.01 -0.04 2.34 2.43 1b63A1 PHE 168 H 0.20 0.53 -0.16 -0.55 8.34 8.36 1b63A1 PHE 168 HA -0.13 0.01 0.48 -0.75 4.62 4.22 1b63A1 PHE 168 HB2 -0.42 -0.13 0.16 -0.04 3.15 2.71 1b63A1 PHE 168 HB3 -0.05 0.14 0.17 -0.04 3.06 3.28 1b63A1 PHE 168 HD2 -0.28 0.00 -0.08 -0.04 7.28 6.88 1b63A1 PHE 168 HE2 -0.05 0.07 -0.11 -0.04 7.38 7.25 1b63A1 PHE 168 HZ 0.01 0.03 -0.14 -0.04 7.32 7.17 1b63A1 ASN 169 H 0.09 0.63 -0.10 -0.55 8.53 8.60 1b63A1 ASN 169 HA -0.16 -0.01 0.42 -0.75 4.76 4.25 1b63A1 ASN 169 HB2 -0.05 0.19 0.26 -0.04 2.88 3.24 1b63A1 ASN 169 HB3 -0.15 -0.03 0.02 -0.04 2.79 2.58 1b63A1 ASN 169 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 1b63A1 ASN 169 HD22 -0.04 0.02 0.00 -0.04 7.74 7.69 1b63A1 HIS 170 H 0.03 0.43 -0.17 -0.55 8.41 8.15 1b63A1 HIS 170 HA -0.08 0.07 0.47 -0.75 4.63 4.34 1b63A1 HIS 170 HB2 -0.05 0.09 0.15 -0.04 3.26 3.42 1b63A1 HIS 170 HB3 -0.05 -0.06 0.01 -0.04 3.20 3.05 1b63A1 HIS 170 HD2 -0.03 0.01 0.00 -0.04 6.97 6.91 1b63A1 HIS 170 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.65 1b63A1 ILE 171 H -0.13 0.42 -0.15 -0.55 8.25 7.84 1b63A1 ILE 171 HA -0.10 -0.03 0.45 -0.75 4.18 3.74 1b63A1 ILE 171 HB -0.50 0.20 0.23 -0.04 1.89 1.77 1b63A1 ILE 171 HG12 -0.06 -0.11 -0.08 -0.04 1.49 1.20 1b63A1 ILE 171 HG13 -0.06 0.21 0.11 -0.04 1.21 1.43 1b63A1 ILE 171 HG23 -0.15 -0.02 -0.16 -0.04 0.93 0.57 1b63A1 ILE 171 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 1b63A1 ASP 172 H -0.58 0.70 -0.04 -0.55 8.40 7.93 1b63A1 ASP 172 HA -0.24 -0.02 0.35 -0.75 4.63 3.96 1b63A1 ASP 172 HB2 -0.75 -0.03 0.06 -0.04 2.71 1.95 1b63A1 ASP 172 HB3 -0.27 0.14 0.14 -0.04 2.70 2.67 1b63A1 GLU 173 H -0.17 0.53 -0.21 -0.55 8.60 8.20 1b63A1 GLU 173 HA -0.08 0.04 0.44 -0.75 4.29 3.94 1b63A1 GLU 173 HB2 -0.11 0.02 0.12 -0.04 2.09 2.08 1b63A1 GLU 173 HB3 -0.10 0.08 0.19 -0.04 1.99 2.12 1b63A1 GLU 173 HG2 -0.06 -0.02 0.00 -0.04 2.34 2.22 1b63A1 GLU 173 HG3 -0.09 -0.02 -0.18 -0.04 2.34 2.00 1b63A1 ILE 174 H -0.10 0.56 -0.12 -0.55 8.25 8.04 1b63A1 ILE 174 HA -0.11 0.01 0.44 -0.75 4.18 3.77 1b63A1 ILE 174 HB -0.07 0.09 0.25 -0.04 1.89 2.12 1b63A1 ILE 174 HG12 -0.04 0.05 0.03 -0.04 1.49 1.49 1b63A1 ILE 174 HG13 -0.03 -0.02 -0.03 -0.04 1.21 1.10 1b63A1 ILE 174 HG23 -0.05 -0.01 -0.20 -0.04 0.93 0.63 1b63A1 ILE 174 HD13 -0.06 -0.01 0.01 -0.04 0.88 0.78 1b63A1 ILE 175 H -0.11 0.64 -0.08 -0.55 8.25 8.16 1b63A1 ILE 175 HA -0.09 -0.01 0.36 -0.75 4.18 3.68 1b63A1 ILE 175 HB -0.04 0.13 0.06 -0.04 1.89 2.01 1b63A1 ILE 175 HG12 -0.09 0.35 0.02 -0.04 1.49 1.73 1b63A1 ILE 175 HG13 -0.02 -0.08 -0.09 -0.04 1.21 0.97 1b63A1 ILE 175 HG23 0.02 -0.02 -0.14 -0.04 0.93 0.75 1b63A1 ILE 175 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.69 1b63A1 ARG 176 H -0.12 0.46 -0.35 -0.55 8.46 7.89 1b63A1 ARG 176 HA -0.22 -0.01 0.34 -0.75 4.34 3.69 1b63A1 ARG 176 HB2 -0.06 0.07 0.17 -0.04 1.90 2.04 1b63A1 ARG 176 HB3 -0.17 0.32 0.26 -0.04 1.80 2.17 1b63A1 ARG 176 HG2 0.08 -0.01 -0.03 -0.04 1.67 1.67 1b63A1 ARG 176 HG3 -0.04 -0.06 -0.17 -0.04 1.67 1.36 1b63A1 ARG 176 HD2 0.08 0.12 -0.05 -0.04 3.22 3.34 1b63A1 ARG 176 HD3 0.05 -0.05 0.02 -0.04 3.22 3.20 1b63A1 ARG 177 H -0.28 0.51 -0.08 -0.55 8.46 8.06 1b63A1 ARG 177 HA -0.42 0.00 0.35 -0.75 4.34 3.52 1b63A1 ARG 177 HB2 -0.21 0.10 0.15 -0.04 1.90 1.91 1b63A1 ARG 177 HB3 -0.27 -0.07 0.03 -0.04 1.80 1.45 1b63A1 ARG 177 HG2 -1.08 -0.05 0.03 -0.04 1.67 0.53 1b63A1 ARG 177 HG3 -0.48 0.21 0.12 -0.04 1.67 1.47 1b63A1 ARG 177 HD2 -0.23 -0.02 -0.03 -0.04 3.22 2.90 1b63A1 ARG 177 HD3 -0.20 -0.02 -0.01 -0.04 3.22 2.94 1b63A1 ILE 178 H -0.13 0.51 -0.17 -0.55 8.25 7.91 1b63A1 ILE 178 HA -0.00 0.02 0.44 -0.75 4.18 3.88 1b63A1 ILE 178 HB -0.09 0.06 0.09 -0.04 1.89 1.91 1b63A1 ILE 178 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 1b63A1 ILE 178 HG13 -0.06 0.16 0.06 -0.04 1.21 1.33 1b63A1 ILE 178 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1b63A1 ILE 178 HD13 -0.03 -0.04 -0.08 -0.04 0.88 0.69 1b63A1 ALA 179 H -0.26 0.71 -0.13 -0.55 8.40 8.18 1b63A1 ALA 179 HA -0.25 0.06 0.36 -0.75 4.34 3.77 1b63A1 ALA 179 HB3 -0.69 0.01 0.06 -0.04 1.41 0.76 1b63A1 LEU 180 H -0.24 0.40 -0.37 -0.55 8.37 7.61 1b63A1 LEU 180 HA -0.60 0.02 0.37 -0.75 4.35 3.39 1b63A1 LEU 180 HB2 -0.00 0.15 0.02 -0.04 1.64 1.76 1b63A1 LEU 180 HB3 0.07 -0.08 -0.04 -0.04 1.64 1.55 1b63A1 LEU 180 HG -0.14 0.10 -0.06 -0.04 1.64 1.50 1b63A1 LEU 180 HD13 0.20 -0.02 -0.09 -0.04 0.93 0.97 1b63A1 LEU 180 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.69 1b63A1 ALA 181 H -0.21 0.34 -0.47 -0.55 8.40 7.52 1b63A1 ALA 181 HA -0.48 0.01 0.48 -0.75 4.34 3.60 1b63A1 ALA 181 HB3 -0.02 0.06 0.07 -0.04 1.41 1.48 1b63A1 ARG 182 H -0.17 0.42 -0.23 -0.55 8.46 7.93 1b63A1 ARG 182 HA 0.05 0.10 0.91 -0.75 4.34 4.64 1b63A1 ARG 182 HB2 -0.03 0.07 0.12 -0.04 1.90 2.02 1b63A1 ARG 182 HB3 0.02 -0.08 -0.01 -0.04 1.80 1.68 1b63A1 ARG 182 HG2 0.00 -0.00 -0.31 -0.04 1.67 1.32 1b63A1 ARG 182 HG3 0.02 -0.03 -0.07 -0.04 1.67 1.54 1b63A1 ARG 182 HD2 0.04 0.16 0.01 -0.04 3.22 3.39 1b63A1 ARG 182 HD3 0.04 -0.00 -0.07 -0.04 3.22 3.15 1b63A1 PHE 183 H 0.37 0.18 -0.01 -0.55 8.34 8.32 1b63A1 PHE 183 HA 0.02 0.25 0.50 -0.75 4.62 4.63 1b63A1 PHE 183 HB2 0.02 -0.01 0.05 -0.04 3.15 3.17 1b63A1 PHE 183 HB3 0.04 -0.06 0.09 -0.04 3.06 3.10 1b63A1 PHE 183 HD2 0.02 -0.04 -0.00 -0.04 7.28 7.22 1b63A1 PHE 183 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.31 1b63A1 PHE 183 HZ 0.55 -0.03 -0.05 -0.04 7.32 7.75 1b63A1 ASP 184 H 0.13 0.05 -0.24 -0.55 8.40 7.80 1b63A1 ASP 184 HA 0.09 0.15 0.54 -0.75 4.63 4.65 1b63A1 ASP 184 HB2 0.05 -0.01 0.14 -0.04 2.71 2.86 1b63A1 ASP 184 HB3 0.07 -0.02 0.06 -0.04 2.70 2.77 1b63A1 VAL 185 H 0.05 0.37 -0.69 -0.55 8.24 7.42 1b63A1 VAL 185 HA 0.04 0.25 1.12 -0.75 4.13 4.78 1b63A1 VAL 185 HB 0.00 0.09 -0.01 -0.04 2.12 2.16 1b63A1 VAL 185 HG13 0.02 -0.03 -0.39 -0.04 0.97 0.53 1b63A1 VAL 185 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.71 1b63A1 THR 186 H 0.04 0.68 0.37 -0.55 8.28 8.83 1b63A1 THR 186 HA 0.08 0.46 0.82 -0.75 4.39 4.99 1b63A1 THR 186 HB 0.04 -0.02 0.29 -0.04 4.32 4.59 1b63A1 THR 186 HG23 0.05 -0.02 -0.19 -0.04 1.22 1.02 1b63A1 ILE 187 H 0.14 0.54 0.32 -0.55 8.25 8.70 1b63A1 ILE 187 HA 0.07 0.26 1.08 -0.75 4.18 4.84 1b63A1 ILE 187 HB 0.19 -0.04 0.11 -0.04 1.89 2.10 1b63A1 ILE 187 HG12 0.03 -0.01 -0.25 -0.04 1.49 1.21 1b63A1 ILE 187 HG13 0.03 0.12 -0.64 -0.04 1.21 0.68 1b63A1 ILE 187 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.81 1b63A1 ILE 187 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 1b63A1 ASN 188 H 0.06 0.67 0.44 -0.55 8.53 9.15 1b63A1 ASN 188 HA 0.04 0.24 1.19 -0.75 4.76 5.48 1b63A1 ASN 188 HB2 0.04 -0.08 0.18 -0.04 2.88 2.98 1b63A1 ASN 188 HB3 0.03 0.01 0.05 -0.04 2.79 2.84 1b63A1 ASN 188 HD21 0.02 0.01 -0.16 -0.04 7.03 6.86 1b63A1 ASN 188 HD22 0.03 -0.02 -0.13 -0.04 7.74 7.58 1b63A1 LEU 189 H 0.05 0.81 0.42 -0.55 8.37 9.11 1b63A1 LEU 189 HA 0.09 0.27 1.14 -0.75 4.35 5.10 1b63A1 LEU 189 HB2 0.11 0.03 -0.08 -0.04 1.64 1.66 1b63A1 LEU 189 HB3 0.13 -0.03 0.13 -0.04 1.64 1.83 1b63A1 LEU 189 HG 0.33 -0.06 -0.28 -0.04 1.64 1.58 1b63A1 LEU 189 HD13 0.13 0.01 -0.02 -0.04 0.93 1.01 1b63A1 LEU 189 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 1b63A1 SER 190 H 0.11 0.64 0.42 -0.55 8.46 9.08 1b63A1 SER 190 HA 0.07 0.16 1.13 -0.75 4.49 5.10 1b63A1 SER 190 HB2 0.05 -0.04 0.04 -0.04 3.95 3.95 1b63A1 SER 190 HB3 0.03 -0.05 -0.28 -0.04 3.93 3.58 1b63A1 HIS 191 H 0.01 0.85 0.33 -0.55 8.41 9.05 1b63A1 HIS 191 HA -0.11 0.22 1.04 -0.75 4.63 5.03 1b63A1 HIS 191 HB2 -1.04 0.03 -0.09 -0.04 3.26 2.12 1b63A1 HIS 191 HB3 -0.53 0.07 0.11 -0.04 3.20 2.81 1b63A1 HIS 191 HD2 -0.10 0.10 -0.10 -0.04 6.97 6.82 1b63A1 HIS 191 HE1 -0.09 0.05 -0.09 -0.04 7.75 7.57 1b63A1 ASN 192 H 0.09 0.70 0.45 -0.55 8.53 9.22 1b63A1 ASN 192 HA -0.06 -0.01 0.45 -0.75 4.76 4.39 1b63A1 ASN 192 HB2 -0.32 0.18 -0.01 -0.04 2.88 2.70 1b63A1 ASN 192 HB3 -0.16 0.06 0.25 -0.04 2.79 2.90 1b63A1 ASN 192 HD21 -0.65 -0.11 0.04 -0.04 7.03 6.28 1b63A1 ASN 192 HD22 -0.80 0.15 -0.07 -0.04 7.74 6.98 1b63A1 GLY 193 H -0.01 0.06 -0.23 -0.55 8.43 7.71 1b63A1 GLY 193 HA2 -0.01 -0.01 0.21 -0.51 4.01 3.69 1b63A1 GLY 193 HA3 -0.03 0.12 0.42 -0.51 4.01 4.01 1b63A1 LYS 194 H -0.04 0.34 -0.41 -0.55 8.42 7.75 1b63A1 LYS 194 HA -0.02 0.18 1.00 -0.75 4.32 4.72 1b63A1 LYS 194 HB2 -0.05 0.04 -0.10 -0.04 1.87 1.71 1b63A1 LYS 194 HB3 -0.07 0.06 0.07 -0.04 1.79 1.81 1b63A1 LYS 194 HG2 -0.03 0.15 -0.23 -0.04 1.46 1.31 1b63A1 LYS 194 HG3 -0.03 -0.03 0.06 -0.04 1.46 1.42 1b63A1 LYS 194 HD2 -0.05 -0.02 -0.01 -0.04 1.69 1.58 1b63A1 LYS 194 HD3 -0.06 -0.04 -0.03 -0.04 1.68 1.51 1b63A1 LYS 194 HE2 -0.02 0.07 -0.00 -0.04 2.99 3.00 1b63A1 LYS 194 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1b63A1 ILE 195 H -0.01 0.17 0.14 -0.55 8.25 8.00 1b63A1 ILE 195 HA 0.02 0.05 0.61 -0.75 4.18 4.11 1b63A1 ILE 195 HB -0.01 0.01 0.13 -0.04 1.89 1.98 1b63A1 ILE 195 HG12 0.01 0.00 -0.07 -0.04 1.49 1.39 1b63A1 ILE 195 HG13 -0.00 -0.03 0.02 -0.04 1.21 1.16 1b63A1 ILE 195 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.70 1b63A1 ILE 195 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 1b63A1 VAL 196 H 0.06 0.62 0.58 -0.55 8.24 8.95 1b63A1 VAL 196 HA 0.03 0.14 0.83 -0.75 4.13 4.38 1b63A1 VAL 196 HB 0.23 0.02 0.04 -0.04 2.12 2.38 1b63A1 VAL 196 HG13 0.22 -0.01 -0.04 -0.04 0.97 1.10 1b63A1 VAL 196 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 1b63A1 ARG 197 H 0.03 0.38 0.37 -0.55 8.46 8.69 1b63A1 ARG 197 HA -0.11 0.11 0.39 -0.75 4.34 3.97 1b63A1 ARG 197 HB2 -0.47 0.01 0.05 -0.04 1.90 1.44 1b63A1 ARG 197 HB3 -0.10 0.23 0.14 -0.04 1.80 2.02 1b63A1 ARG 197 HG2 0.09 -0.16 -0.23 -0.04 1.67 1.33 1b63A1 ARG 197 HG3 0.09 -0.02 -0.12 -0.04 1.67 1.58 1b63A1 ARG 197 HD2 0.13 -0.05 -0.08 -0.04 3.22 3.17 1b63A1 ARG 197 HD3 0.21 0.07 -0.08 -0.04 3.22 3.38 1b63A1 GLN 198 H -0.33 0.28 0.10 -0.55 8.47 7.98 1b63A1 GLN 198 HA -0.07 0.34 0.93 -0.75 4.36 4.81 1b63A1 GLN 198 HB2 -0.03 0.01 -0.03 -0.04 2.15 2.06 1b63A1 GLN 198 HB3 -0.03 0.00 -0.02 -0.04 2.02 1.92 1b63A1 GLN 198 HG2 -0.10 -0.08 -0.04 -0.04 2.40 2.15 1b63A1 GLN 198 HG3 -0.07 0.03 0.08 -0.04 2.39 2.38 1b63A1 GLN 198 HE21 -0.02 -0.00 -0.05 -0.04 6.97 6.86 1b63A1 GLN 198 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 1b63A1 TYR 199 H 0.14 0.68 0.29 -0.55 8.29 8.85 1b63A1 TYR 199 HA 0.01 0.12 0.91 -0.75 4.56 4.84 1b63A1 TYR 199 HB2 -0.01 -0.01 0.27 -0.04 3.06 3.26 1b63A1 TYR 199 HB3 -0.01 0.09 0.06 -0.04 2.98 3.08 1b63A1 TYR 199 HD2 -0.01 0.05 -0.02 -0.04 7.15 7.14 1b63A1 TYR 199 HE2 -0.01 0.00 -0.14 -0.04 6.85 6.66 1b63A1 ARG 200 H 0.06 0.16 0.10 -0.55 8.46 8.23 1b63A1 ARG 200 HA 0.06 -0.04 0.49 -0.75 4.34 4.09 1b63A1 ARG 200 HB2 0.03 -0.04 0.07 -0.04 1.90 1.92 1b63A1 ARG 200 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 1b63A1 ARG 200 HG2 0.03 -0.04 -0.01 -0.04 1.67 1.62 1b63A1 ARG 200 HG3 0.04 0.19 -0.04 -0.04 1.67 1.83 1b63A1 ARG 200 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.16 1b63A1 ARG 200 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18 1b63A1 ALA 201 H 0.06 -0.02 0.07 -0.55 8.40 7.96 1b63A1 ALA 201 HA 0.09 0.30 0.22 -0.75 4.34 4.20 1b63A1 ALA 201 HB3 0.06 -0.04 -0.20 -0.04 1.41 1.19 1b63A1 VAL 202 H 0.13 0.78 0.25 -0.55 8.24 8.85 1b63A1 VAL 202 HA 0.08 0.09 0.68 -0.75 4.13 4.23 1b63A1 VAL 202 HB 0.16 -0.05 0.02 -0.04 2.12 2.20 1b63A1 VAL 202 HG13 0.05 0.02 -0.37 -0.04 0.97 0.62 1b63A1 VAL 202 HG23 0.22 0.01 0.02 -0.04 0.95 1.16 1b63A1 PRO 203 HA 0.03 0.08 0.33 -0.51 4.44 4.38 1b63A1 PRO 203 HB2 0.02 0.03 0.08 -0.04 2.28 2.37 1b63A1 PRO 203 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 1b63A1 PRO 203 HG2 0.03 -0.07 -0.04 -0.04 2.03 1.91 1b63A1 PRO 203 HG3 0.03 0.04 0.05 -0.04 2.03 2.10 1b63A1 PRO 203 HD2 0.05 0.06 0.23 -0.04 3.68 3.98 1b63A1 PRO 203 HD3 0.04 0.24 0.15 -0.04 3.65 4.04 1b63A1 GLU 204 H 0.02 0.11 0.13 -0.55 8.60 8.31 1b63A1 GLU 204 HA 0.01 0.06 0.46 -0.75 4.29 4.07 1b63A1 GLU 204 HB2 0.01 -0.02 0.15 -0.04 2.09 2.20 1b63A1 GLU 204 HB3 0.01 0.03 0.00 -0.04 1.99 2.00 1b63A1 GLU 204 HG2 0.02 -0.01 0.10 -0.04 2.34 2.40 1b63A1 GLU 204 HG3 0.01 0.01 0.05 -0.04 2.34 2.38 1b63A1 GLY 205 H -0.00 0.14 0.19 -0.55 8.43 8.21 1b63A1 GLY 205 HA2 -0.01 0.01 0.37 -0.51 4.01 3.86 1b63A1 GLY 205 HA3 -0.00 0.00 0.34 -0.51 4.01 3.84 1b63A1 GLY 206 H 0.01 0.26 -1.26 -0.55 8.43 6.90 1b63A1 GLY 206 HA2 0.02 0.00 0.22 -0.51 4.01 3.74 1b63A1 GLY 206 HA3 0.02 0.03 0.08 -0.51 4.01 3.63 1b63A1 GLN 207 H 0.03 0.11 0.10 -0.55 8.47 8.16 1b63A1 GLN 207 HA 0.02 0.14 0.62 -0.75 4.36 4.39 1b63A1 GLN 207 HB2 0.02 0.07 0.13 -0.04 2.15 2.34 1b63A1 GLN 207 HB3 0.03 -0.04 0.18 -0.04 2.02 2.15 1b63A1 GLN 207 HG2 0.02 0.04 0.01 -0.04 2.40 2.43 1b63A1 GLN 207 HG3 0.03 -0.22 -0.05 -0.04 2.39 2.11 1b63A1 GLN 207 HE21 0.05 0.08 0.04 -0.04 6.97 7.09 1b63A1 GLN 207 HE22 0.06 -0.17 0.06 -0.04 7.69 7.60 1b63A1 LYS 208 H 0.01 0.28 0.18 -0.55 8.42 8.34 1b63A1 LYS 208 HA 0.03 0.13 0.44 -0.75 4.32 4.17 1b63A1 LYS 208 HB2 0.06 -0.00 0.09 -0.04 1.87 1.98 1b63A1 LYS 208 HB3 -0.36 0.02 0.00 -0.04 1.79 1.41 1b63A1 LYS 208 HG2 -0.45 0.02 -0.03 -0.04 1.46 0.95 1b63A1 LYS 208 HG3 -0.15 0.11 0.00 -0.04 1.46 1.38 1b63A1 LYS 208 HD2 -0.22 -0.00 0.01 -0.04 1.69 1.44 1b63A1 LYS 208 HD3 -0.96 0.02 -0.01 -0.04 1.68 0.68 1b63A1 LYS 208 HE2 -0.34 -0.01 -0.02 -0.04 2.99 2.57 1b63A1 LYS 208 HE3 -0.19 0.02 -0.01 -0.04 2.99 2.77 1b63A1 GLU 209 H 0.04 0.13 -0.10 -0.55 8.60 8.13 1b63A1 GLU 209 HA -0.20 0.07 0.30 -0.75 4.29 3.70 1b63A1 GLU 209 HB2 0.00 -0.04 -0.01 -0.04 2.09 2.01 1b63A1 GLU 209 HB3 -0.05 0.05 -0.06 -0.04 1.99 1.89 1b63A1 GLU 209 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 1b63A1 GLU 209 HG3 -0.08 0.07 0.03 -0.04 2.34 2.32 1b63A1 ARG 210 H 0.04 0.20 -0.68 -0.55 8.46 7.46 1b63A1 ARG 210 HA 0.03 0.02 0.32 -0.75 4.34 3.95 1b63A1 ARG 210 HB2 0.07 0.11 0.13 -0.04 1.90 2.17 1b63A1 ARG 210 HB3 0.05 0.00 0.00 -0.04 1.80 1.81 1b63A1 ARG 210 HG2 0.03 -0.03 0.02 -0.04 1.67 1.64 1b63A1 ARG 210 HG3 0.03 -0.08 0.02 -0.04 1.67 1.60 1b63A1 ARG 210 HD2 0.04 0.10 0.09 -0.04 3.22 3.41 1b63A1 ARG 210 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 1b63A1 ARG 211 H 0.16 0.27 -0.00 -0.55 8.46 8.33 1b63A1 ARG 211 HA 0.13 0.04 0.45 -0.75 4.34 4.20 1b63A1 ARG 211 HB2 0.20 0.07 0.10 -0.04 1.90 2.23 1b63A1 ARG 211 HB3 0.39 0.04 0.13 -0.04 1.80 2.32 1b63A1 ARG 211 HG2 -0.04 -0.03 -0.34 -0.04 1.67 1.22 1b63A1 ARG 211 HG3 0.12 -0.07 -0.03 -0.04 1.67 1.65 1b63A1 ARG 211 HD2 -0.27 -0.06 -0.03 -0.04 3.22 2.83 1b63A1 ARG 211 HD3 -0.33 0.10 -0.22 -0.04 3.22 2.73 1b63A1 LEU 212 H 0.14 0.47 -0.16 -0.55 8.37 8.27 1b63A1 LEU 212 HA 0.02 0.04 0.33 -0.75 4.35 3.98 1b63A1 LEU 212 HB2 -0.28 0.01 -0.02 -0.04 1.64 1.31 1b63A1 LEU 212 HB3 -0.26 0.05 0.08 -0.04 1.64 1.46 1b63A1 LEU 212 HG -0.10 -0.01 -0.30 -0.04 1.64 1.19 1b63A1 LEU 212 HD13 -0.06 -0.00 -0.04 -0.04 0.93 0.79 1b63A1 LEU 212 HD23 -1.54 -0.00 -0.11 -0.04 0.89 -0.81 1b63A1 GLY 213 H -0.02 0.84 -0.14 -0.55 8.43 8.57 1b63A1 GLY 213 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1b63A1 GLY 213 HA3 0.00 0.05 0.22 -0.51 4.01 3.77 1b63A1 ALA 214 H 0.05 0.47 -0.22 -0.55 8.40 8.15 1b63A1 ALA 214 HA 0.03 -0.03 0.45 -0.75 4.34 4.04 1b63A1 ALA 214 HB3 0.07 0.01 0.12 -0.04 1.41 1.56 1b63A1 ILE 215 H 0.07 0.49 -0.21 -0.55 8.25 8.05 1b63A1 ILE 215 HA 0.17 0.11 0.72 -0.75 4.18 4.42 1b63A1 ILE 215 HB 0.02 0.01 0.10 -0.04 1.89 1.97 1b63A1 ILE 215 HG12 0.32 -0.06 -0.08 -0.04 1.49 1.63 1b63A1 ILE 215 HG13 0.15 0.18 -0.02 -0.04 1.21 1.48 1b63A1 ILE 215 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 1b63A1 ILE 215 HD13 -0.27 0.00 -0.16 -0.04 0.88 0.41 1b63A1 CYS 216 H -0.01 0.70 0.16 -0.55 8.50 8.79 1b63A1 CYS 216 HA -0.08 0.14 0.69 -0.75 4.58 4.58 1b63A1 CYS 216 HB2 -0.16 0.07 0.03 -0.04 2.97 2.87 1b63A1 CYS 216 HB3 -0.45 -0.07 0.06 -0.04 2.97 2.47 1b63A1 GLY 217 H 0.02 0.34 -0.19 -0.55 8.43 8.06 1b63A1 GLY 217 HA2 0.02 0.10 0.35 -0.51 4.01 3.97 1b63A1 GLY 217 HA3 0.03 0.11 0.79 -0.51 4.01 4.43 1b63A1 THR 218 H 0.02 0.19 0.16 -0.55 8.28 8.10 1b63A1 THR 218 HA 0.01 0.09 0.41 -0.75 4.39 4.15 1b63A1 THR 218 HB -0.00 0.03 0.05 -0.04 4.32 4.36 1b63A1 THR 218 HG23 0.01 0.02 0.05 -0.04 1.22 1.26 1b63A1 ALA 219 H 0.03 0.09 -0.19 -0.55 8.40 7.78 1b63A1 ALA 219 HA 0.00 0.09 0.37 -0.75 4.34 4.05 1b63A1 ALA 219 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 1b63A1 PHE 220 H 0.16 0.22 -0.34 -0.55 8.34 7.82 1b63A1 PHE 220 HA -0.02 0.06 0.35 -0.75 4.62 4.26 1b63A1 PHE 220 HB2 -0.05 0.06 -0.01 -0.04 3.15 3.11 1b63A1 PHE 220 HB3 -0.06 0.12 -0.11 -0.04 3.06 2.97 1b63A1 PHE 220 HD2 -0.08 0.01 -0.21 -0.04 7.28 6.95 1b63A1 PHE 220 HE2 -0.02 -0.01 -0.32 -0.04 7.38 6.99 1b63A1 PHE 220 HZ 0.23 0.02 -0.26 -0.04 7.32 7.27 1b63A1 LEU 221 H 0.09 0.37 -0.23 -0.55 8.37 8.04 1b63A1 LEU 221 HA -0.16 0.01 0.31 -0.75 4.35 3.76 1b63A1 LEU 221 HB2 0.00 0.02 0.04 -0.04 1.64 1.66 1b63A1 LEU 221 HB3 -0.02 0.10 0.11 -0.04 1.64 1.79 1b63A1 LEU 221 HG -0.06 0.03 -0.12 -0.04 1.64 1.46 1b63A1 LEU 221 HD13 -0.16 -0.02 0.01 -0.04 0.93 0.73 1b63A1 LEU 221 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.76 1b63A1 GLU 222 H -0.06 0.45 -0.30 -0.55 8.60 8.15 1b63A1 GLU 222 HA -0.06 0.04 0.46 -0.75 4.29 3.97 1b63A1 GLU 222 HB2 -0.05 0.10 0.09 -0.04 2.09 2.19 1b63A1 GLU 222 HB3 -0.06 -0.04 0.05 -0.04 1.99 1.90 1b63A1 GLU 222 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 1b63A1 GLU 222 HG3 -0.03 0.19 0.05 -0.04 2.34 2.50 1b63A1 GLN 223 H -0.17 0.31 -0.37 -0.55 8.47 7.69 1b63A1 GLN 223 HA -0.08 0.16 0.85 -0.75 4.36 4.53 1b63A1 GLN 223 HB2 -0.15 0.04 0.08 -0.04 2.15 2.07 1b63A1 GLN 223 HB3 -0.05 -0.18 0.18 -0.04 2.02 1.92 1b63A1 GLN 223 HG2 -0.06 0.08 -0.02 -0.04 2.40 2.36 1b63A1 GLN 223 HG3 0.00 0.13 0.04 -0.04 2.39 2.52 1b63A1 GLN 223 HE21 -0.21 -0.03 -0.06 -0.04 6.97 6.62 1b63A1 GLN 223 HE22 -0.10 -0.05 -0.12 -0.04 7.69 7.38 1b63A1 ALA 224 H -0.27 0.21 -0.32 -0.55 8.40 7.48 1b63A1 ALA 224 HA -0.34 -0.02 0.27 -0.75 4.34 3.50 1b63A1 ALA 224 HB3 -0.39 0.01 -0.06 -0.04 1.41 0.92 1b63A1 LEU 225 H 0.06 0.45 0.17 -0.55 8.37 8.50 1b63A1 LEU 225 HA 0.09 0.10 0.87 -0.75 4.35 4.66 1b63A1 LEU 225 HB2 0.04 0.06 0.23 -0.04 1.64 1.93 1b63A1 LEU 225 HB3 0.03 0.03 0.02 -0.04 1.64 1.68 1b63A1 LEU 225 HG 0.00 0.13 0.03 -0.04 1.64 1.76 1b63A1 LEU 225 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 1b63A1 LEU 225 HD23 0.01 0.00 -0.09 -0.04 0.89 0.78 1b63A1 ALA 226 H 0.17 0.14 0.15 -0.55 8.40 8.31 1b63A1 ALA 226 HA -0.13 0.20 0.60 -0.75 4.34 4.25 1b63A1 ALA 226 HB3 0.08 -0.01 0.10 -0.04 1.41 1.54 1b63A1 ILE 227 H -0.26 0.58 0.35 -0.55 8.25 8.38 1b63A1 ILE 227 HA -0.03 0.21 1.01 -0.75 4.18 4.62 1b63A1 ILE 227 HB -0.07 -0.10 -0.22 -0.04 1.89 1.46 1b63A1 ILE 227 HG12 -0.06 0.09 -0.17 -0.04 1.49 1.31 1b63A1 ILE 227 HG13 -0.02 0.11 -0.28 -0.04 1.21 0.98 1b63A1 ILE 227 HG23 -0.03 0.03 -0.30 -0.04 0.93 0.58 1b63A1 ILE 227 HD13 -0.09 -0.02 -0.24 -0.04 0.88 0.49 1b63A1 GLU 228 H 0.06 0.27 0.04 -0.55 8.60 8.43 1b63A1 GLU 228 HA 0.02 0.15 0.81 -0.75 4.29 4.53 1b63A1 GLU 228 HB2 0.03 0.01 0.16 -0.04 2.09 2.24 1b63A1 GLU 228 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 1b63A1 GLU 228 HG2 -0.05 0.03 0.02 -0.04 2.34 2.30 1b63A1 GLU 228 HG3 -0.05 -0.03 -0.50 -0.04 2.34 1.72 1b63A1 TRP 229 H 0.18 0.59 0.25 -0.55 7.97 8.44 1b63A1 TRP 229 HA -0.04 0.14 0.89 -0.75 4.62 4.85 1b63A1 TRP 229 HB2 -0.16 0.07 -0.15 -0.04 3.23 2.94 1b63A1 TRP 229 HB3 -0.27 -0.07 0.09 -0.04 3.23 2.94 1b63A1 TRP 229 HD1 -1.65 -0.10 -0.24 -0.04 7.22 5.19 1b63A1 TRP 229 HE1 -0.27 -0.05 -0.06 -0.04 10.20 9.78 1b63A1 TRP 229 HE3 -0.09 0.09 0.07 -0.04 7.59 7.61 1b63A1 TRP 229 HZ2 -0.03 -0.05 -0.07 -0.04 7.44 7.25 1b63A1 TRP 229 HZ3 -0.06 0.02 0.01 -0.04 7.13 7.07 1b63A1 TRP 229 HH2 -0.04 -0.01 -0.03 -0.04 7.19 7.07 1b63A1 GLN 230 H -0.48 0.26 0.19 -0.55 8.47 7.90 1b63A1 GLN 230 HA 0.39 0.19 0.79 -0.75 4.36 4.98 1b63A1 GLN 230 HB2 0.06 0.01 -0.11 -0.04 2.15 2.07 1b63A1 GLN 230 HB3 -0.06 -0.04 -0.01 -0.04 2.02 1.86 1b63A1 GLN 230 HG2 -0.03 -0.15 -0.17 -0.04 2.40 2.01 1b63A1 GLN 230 HG3 0.05 0.37 0.09 -0.04 2.39 2.85 1b63A1 GLN 230 HE21 -0.00 -0.08 -0.05 -0.04 6.97 6.80 1b63A1 GLN 230 HE22 0.01 0.22 -0.11 -0.04 7.69 7.77 1b63A1 HIS 231 H 0.12 0.74 0.00 -0.55 8.41 8.73 1b63A1 HIS 231 HA -0.05 0.04 0.51 -0.75 4.63 4.38 1b63A1 HIS 231 HB2 0.13 0.16 -0.13 -0.04 3.26 3.39 1b63A1 HIS 231 HB3 0.07 -0.07 0.04 -0.04 3.20 3.19 1b63A1 HIS 231 HD2 0.05 0.05 0.02 -0.04 6.97 7.04 1b63A1 HIS 231 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.63 1b63A1 GLY 232 H -0.13 0.15 0.09 -0.55 8.43 8.00 1b63A1 GLY 232 HA2 -0.06 0.05 0.34 -0.51 4.01 3.83 1b63A1 GLY 232 HA3 0.01 -0.01 0.54 -0.51 4.01 4.03 1b63A1 ASP 233 H -0.01 0.08 0.25 -0.55 8.40 8.17 1b63A1 ASP 233 HA -0.01 0.11 0.45 -0.75 4.63 4.43 1b63A1 ASP 233 HB2 -0.02 -0.02 0.19 -0.04 2.71 2.81 1b63A1 ASP 233 HB3 0.00 -0.12 0.09 -0.04 2.70 2.63 1b63A1 LEU 234 H -0.11 0.14 -0.03 -0.55 8.37 7.82 1b63A1 LEU 234 HA -0.15 0.24 0.61 -0.75 4.35 4.30 1b63A1 LEU 234 HB2 -0.71 0.15 0.13 -0.04 1.64 1.16 1b63A1 LEU 234 HB3 -1.82 0.01 -0.06 -0.04 1.64 -0.28 1b63A1 LEU 234 HG -0.25 -0.09 0.09 -0.04 1.64 1.34 1b63A1 LEU 234 HD13 -0.58 -0.01 -0.03 -0.04 0.93 0.27 1b63A1 LEU 234 HD23 -0.17 0.01 -0.00 -0.04 0.89 0.68 1b63A1 THR 235 H 0.10 0.37 0.36 -0.55 8.28 8.56 1b63A1 THR 235 HA 0.40 0.19 0.86 -0.75 4.39 5.09 1b63A1 THR 235 HB 0.09 0.09 -0.18 -0.04 4.32 4.28 1b63A1 THR 235 HG23 0.10 0.02 0.05 -0.04 1.22 1.35 1b63A1 LEU 236 H 0.34 0.90 0.38 -0.55 8.37 9.43 1b63A1 LEU 236 HA 0.22 0.29 1.12 -0.75 4.35 5.23 1b63A1 LEU 236 HB2 0.21 -0.08 -0.09 -0.04 1.64 1.64 1b63A1 LEU 236 HB3 0.07 -0.03 0.11 -0.04 1.64 1.75 1b63A1 LEU 236 HG 0.00 0.04 -0.30 -0.04 1.64 1.34 1b63A1 LEU 236 HD13 0.08 0.01 -0.09 -0.04 0.93 0.89 1b63A1 LEU 236 HD23 -0.21 -0.03 -0.11 -0.04 0.89 0.50 1b63A1 ARG 237 H 0.15 0.62 0.38 -0.55 8.46 9.06 1b63A1 ARG 237 HA -0.05 0.44 0.93 -0.75 4.34 4.90 1b63A1 ARG 237 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 1b63A1 ARG 237 HB3 -0.19 -0.02 0.17 -0.04 1.80 1.72 1b63A1 ARG 237 HG2 -0.04 0.07 0.02 -0.04 1.67 1.69 1b63A1 ARG 237 HG3 0.04 -0.10 -0.43 -0.04 1.67 1.14 1b63A1 ARG 237 HD2 -0.04 -0.01 -0.07 -0.04 3.22 3.06 1b63A1 ARG 237 HD3 -0.11 0.00 -0.00 -0.04 3.22 3.07 1b63A1 GLY 238 H -0.44 0.28 0.34 -0.55 8.43 8.06 1b63A1 GLY 238 HA2 -0.71 -0.00 0.38 -0.51 4.01 3.18 1b63A1 GLY 238 HA3 0.12 0.26 1.23 -0.51 4.01 5.11 1b63A1 TRP 239 H 0.46 0.73 0.34 -0.55 7.97 8.96 1b63A1 TRP 239 HA 0.12 0.38 0.85 -0.75 4.62 5.22 1b63A1 TRP 239 HB2 0.44 -0.04 -0.03 -0.04 3.23 3.55 1b63A1 TRP 239 HB3 0.09 -0.03 -0.20 -0.04 3.23 3.06 1b63A1 TRP 239 HD1 0.05 0.03 -0.41 -0.04 7.22 6.85 1b63A1 TRP 239 HE1 0.05 -0.03 -0.06 -0.04 10.20 10.11 1b63A1 TRP 239 HE3 0.41 0.10 0.03 -0.04 7.59 8.10 1b63A1 TRP 239 HZ2 -0.03 -0.07 -0.06 -0.04 7.44 7.23 1b63A1 TRP 239 HZ3 0.57 0.08 -0.05 -0.04 7.13 7.69 1b63A1 TRP 239 HH2 -0.18 -0.01 -0.08 -0.04 7.19 6.89 1b63A1 VAL 240 H 0.21 0.59 0.25 -0.55 8.24 8.74 1b63A1 VAL 240 HA 0.33 0.16 1.02 -0.75 4.13 4.88 1b63A1 VAL 240 HB 0.04 0.03 0.05 -0.04 2.12 2.21 1b63A1 VAL 240 HG13 0.07 0.06 -0.06 -0.04 0.97 1.00 1b63A1 VAL 240 HG23 0.05 -0.03 -0.25 -0.04 0.95 0.68 1b63A1 ALA 241 H 0.19 0.62 0.23 -0.55 8.40 8.89 1b63A1 ALA 241 HA -0.12 0.34 0.52 -0.75 4.34 4.32 1b63A1 ALA 241 HB3 -0.01 -0.03 -0.02 -0.04 1.41 1.31 1b63A1 ASP 242 H -0.01 0.36 0.23 -0.55 8.40 8.43 1b63A1 ASP 242 HA 0.01 0.14 0.46 -0.75 4.63 4.48 1b63A1 ASP 242 HB2 0.04 0.13 0.17 -0.04 2.71 3.01 1b63A1 ASP 242 HB3 0.11 -0.06 0.16 -0.04 2.70 2.87 1b63A1 PRO 243 HA 0.01 0.06 0.38 -0.51 4.44 4.38 1b63A1 PRO 243 HB2 -0.03 0.01 0.09 -0.04 2.28 2.31 1b63A1 PRO 243 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 1b63A1 PRO 243 HG2 -0.03 0.05 0.14 -0.04 2.03 2.15 1b63A1 PRO 243 HG3 -0.00 0.08 0.11 -0.04 2.03 2.18 1b63A1 PRO 243 HD2 -0.03 0.07 0.23 -0.04 3.68 3.91 1b63A1 PRO 243 HD3 -0.01 0.21 0.28 -0.04 3.65 4.09 1b63A1 ASN 244 H -0.08 0.15 -0.19 -0.55 8.53 7.86 1b63A1 ASN 244 HA -0.14 0.07 0.42 -0.75 4.76 4.35 1b63A1 ASN 244 HB2 -0.15 0.02 0.09 -0.04 2.88 2.81 1b63A1 ASN 244 HB3 -0.35 0.01 -0.00 -0.04 2.79 2.41 1b63A1 ASN 244 HD21 -0.22 -0.03 -0.01 -0.04 7.03 6.73 1b63A1 ASN 244 HD22 -0.53 0.01 -0.07 -0.04 7.74 7.10 1b63A1 HIS 245 H -0.04 0.33 -0.58 -0.55 8.41 7.58 1b63A1 HIS 245 HA -0.01 0.18 0.84 -0.75 4.63 4.89 1b63A1 HIS 245 HB2 -0.02 0.03 0.05 -0.04 3.26 3.29 1b63A1 HIS 245 HB3 -0.02 -0.05 0.15 -0.04 3.20 3.25 1b63A1 HIS 245 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.86 1b63A1 HIS 245 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 1b63A1 THR 246 H 0.01 0.40 -0.24 -0.55 8.28 7.90 1b63A1 THR 246 HA 0.05 0.04 0.74 -0.75 4.39 4.47 1b63A1 THR 246 HB 0.02 0.08 0.06 -0.04 4.32 4.44 1b63A1 THR 246 HG23 0.05 -0.01 -0.17 -0.04 1.22 1.04 1b63A1 THR 247 H 0.04 0.06 0.15 -0.55 8.28 7.97 1b63A1 THR 247 HA 0.02 0.31 0.85 -0.75 4.39 4.81 1b63A1 THR 247 HB 0.02 -0.00 0.13 -0.04 4.32 4.43 1b63A1 THR 247 HG23 0.03 0.06 -0.12 -0.04 1.22 1.15 1b63A1 PRO 248 HA 0.00 0.15 0.41 -0.51 4.44 4.48 1b63A1 PRO 248 HB2 0.00 -0.01 0.06 -0.04 2.28 2.29 1b63A1 PRO 248 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 1b63A1 PRO 248 HG2 0.00 0.05 0.08 -0.04 2.03 2.13 1b63A1 PRO 248 HG3 0.01 0.09 0.07 -0.04 2.03 2.16 1b63A1 PRO 248 HD2 0.01 0.05 0.20 -0.04 3.68 3.90 1b63A1 PRO 248 HD3 0.01 0.21 0.24 -0.04 3.65 4.07 1b63A1 ALA 249 H 0.00 0.10 -0.19 -0.55 8.40 7.76 1b63A1 ALA 249 HA -0.01 0.11 0.38 -0.75 4.34 4.07 1b63A1 ALA 249 HB3 0.00 0.01 0.04 -0.04 1.41 1.41 1b63A1 LEU 250 H 0.01 0.01 -0.25 -0.55 8.37 7.60 1b63A1 LEU 250 HA 0.01 0.10 0.47 -0.75 4.35 4.18 1b63A1 LEU 250 HB2 0.05 -0.09 0.16 -0.04 1.64 1.72 1b63A1 LEU 250 HB3 0.12 0.05 0.01 -0.04 1.64 1.77 1b63A1 LEU 250 HG 0.05 -0.09 0.00 -0.04 1.64 1.56 1b63A1 LEU 250 HD13 0.05 -0.00 0.03 -0.04 0.93 0.96 1b63A1 LEU 250 HD23 0.15 -0.01 -0.11 -0.04 0.89 0.88 1b63A1 ALA 251 H -0.00 0.48 -0.25 -0.55 8.40 8.08 1b63A1 ALA 251 HA -0.03 0.16 0.13 -0.75 4.34 3.85 1b63A1 ALA 251 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.38 1b63A1 GLU 252 H -0.07 0.27 -0.90 -0.55 8.60 7.35 1b63A1 GLU 252 HA -0.09 0.01 0.44 -0.75 4.29 3.89 1b63A1 GLU 252 HB2 -0.09 0.18 0.07 -0.04 2.09 2.21 1b63A1 GLU 252 HB3 -0.08 -0.11 0.10 -0.04 1.99 1.86 1b63A1 GLU 252 HG2 -0.04 -0.07 0.02 -0.04 2.34 2.21 1b63A1 GLU 252 HG3 -0.04 0.14 0.12 -0.04 2.34 2.52 1b63A1 ILE 253 H -0.23 0.64 -0.31 -0.55 8.25 7.80 1b63A1 ILE 253 HA -0.92 0.08 0.80 -0.75 4.18 3.38 1b63A1 ILE 253 HB -0.39 0.03 0.28 -0.04 1.89 1.77 1b63A1 ILE 253 HG12 -0.43 0.00 -0.02 -0.04 1.49 1.00 1b63A1 ILE 253 HG13 -0.25 0.02 0.02 -0.04 1.21 0.95 1b63A1 ILE 253 HG23 -0.96 0.01 -0.08 -0.04 0.93 -0.15 1b63A1 ILE 253 HD13 -0.32 -0.00 0.08 -0.04 0.88 0.60 1b63A1 GLN 254 H -0.62 0.24 -0.08 -0.55 8.47 7.46 1b63A1 GLN 254 HA -1.70 0.13 0.82 -0.75 4.36 2.85 1b63A1 GLN 254 HB2 -0.24 -0.05 0.13 -0.04 2.15 1.95 1b63A1 GLN 254 HB3 -0.42 -0.10 0.09 -0.04 2.02 1.55 1b63A1 GLN 254 HG2 -0.38 0.16 -0.12 -0.04 2.40 2.01 1b63A1 GLN 254 HG3 -0.27 0.17 -0.39 -0.04 2.39 1.86 1b63A1 GLN 254 HE21 0.07 -0.19 0.02 -0.04 6.97 6.82 1b63A1 GLN 254 HE22 0.07 0.49 0.01 -0.04 7.69 8.22 1b63A1 TYR 255 H -0.50 0.59 0.08 -0.55 8.29 7.91 1b63A1 TYR 255 HA -0.22 0.07 0.79 -0.75 4.56 4.44 1b63A1 TYR 255 HB2 -0.04 -0.00 0.23 -0.04 3.06 3.21 1b63A1 TYR 255 HB3 -0.02 0.03 0.01 -0.04 2.98 2.96 1b63A1 TYR 255 HD2 -0.14 0.04 -0.20 -0.04 7.15 6.82 1b63A1 TYR 255 HE2 -0.13 0.03 -0.05 -0.04 6.85 6.66 1b63A1 CYS 256 H -0.16 0.23 0.29 -0.55 8.50 8.31 1b63A1 CYS 256 HA 0.07 0.27 1.07 -0.75 4.58 5.23 1b63A1 CYS 256 HB2 0.29 -0.04 -0.10 -0.04 2.97 3.08 1b63A1 CYS 256 HB3 0.04 0.28 0.22 -0.04 2.97 3.47 1b63A1 TYR 257 H 0.11 0.41 0.32 -0.55 8.29 8.58 1b63A1 TYR 257 HA 0.05 0.35 0.89 -0.75 4.56 5.10 1b63A1 TYR 257 HB2 0.05 -0.08 0.03 -0.04 3.06 3.02 1b63A1 TYR 257 HB3 0.11 -0.09 -0.29 -0.04 2.98 2.67 1b63A1 TYR 257 HD2 -0.28 0.14 -0.39 -0.04 7.15 6.57 1b63A1 TYR 257 HE2 -0.11 0.01 -0.21 -0.04 6.85 6.50 1b63A1 VAL 258 H 0.17 0.74 0.11 -0.55 8.24 8.71 1b63A1 VAL 258 HA 0.20 0.22 0.94 -0.75 4.13 4.74 1b63A1 VAL 258 HB 0.09 0.08 0.05 -0.04 2.12 2.30 1b63A1 VAL 258 HG13 0.10 -0.01 -0.17 -0.04 0.97 0.85 1b63A1 VAL 258 HG23 0.21 -0.02 -0.24 -0.04 0.95 0.86 1b63A1 ASN 259 H 0.17 0.78 0.33 -0.55 8.53 9.26 1b63A1 ASN 259 HA 0.12 0.00 0.38 -0.75 4.76 4.51 1b63A1 ASN 259 HB2 0.08 0.13 -0.03 -0.04 2.88 3.02 1b63A1 ASN 259 HB3 0.08 0.04 0.23 -0.04 2.79 3.10 1b63A1 ASN 259 HD21 0.06 0.24 -0.04 -0.04 7.03 7.25 1b63A1 ASN 259 HD22 0.04 0.06 -0.03 -0.04 7.74 7.77 1b63A1 GLY 260 H 0.22 0.06 -0.36 -0.55 8.43 7.80 1b63A1 GLY 260 HA2 0.19 0.04 0.22 -0.51 4.01 3.94 1b63A1 GLY 260 HA3 0.13 0.14 0.45 -0.51 4.01 4.21 1b63A1 ARG 261 H 0.17 0.46 -0.54 -0.55 8.46 7.99 1b63A1 ARG 261 HA 0.15 0.07 0.68 -0.75 4.34 4.48 1b63A1 ARG 261 HB2 0.11 0.02 -0.00 -0.04 1.90 1.98 1b63A1 ARG 261 HB3 0.10 0.02 0.09 -0.04 1.80 1.96 1b63A1 ARG 261 HG2 0.08 0.25 -0.10 -0.04 1.67 1.85 1b63A1 ARG 261 HG3 0.09 -0.08 0.05 -0.04 1.67 1.69 1b63A1 ARG 261 HD2 0.07 -0.06 -0.03 -0.04 3.22 3.16 1b63A1 ARG 261 HD3 0.10 0.06 0.08 -0.04 3.22 3.41 1b63A1 MET 262 H 0.12 0.10 0.15 -0.55 8.47 8.29 1b63A1 MET 262 HA -0.43 0.17 0.51 -0.75 4.52 4.02 1b63A1 MET 262 HB2 -0.23 -0.01 0.02 -0.04 2.15 1.89 1b63A1 MET 262 HB3 -0.01 0.04 0.03 -0.04 2.03 2.05 1b63A1 MET 262 HG2 0.03 -0.04 0.12 -0.04 2.63 2.70 1b63A1 MET 262 HG3 -0.04 0.01 -0.05 -0.04 2.56 2.45 1b63A1 MET 262 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1b63A1 MET 263 H -0.27 0.63 0.35 -0.55 8.47 8.64 1b63A1 MET 263 HA -0.04 0.13 0.67 -0.75 4.52 4.52 1b63A1 MET 263 HB2 0.02 0.19 -0.46 -0.04 2.15 1.85 1b63A1 MET 263 HB3 0.01 -0.10 -0.20 -0.04 2.03 1.70 1b63A1 MET 263 HG2 0.05 -0.10 -0.25 -0.04 2.63 2.29 1b63A1 MET 263 HG3 0.04 -0.11 -0.47 -0.04 2.56 1.98 1b63A1 MET 263 HE3 0.04 0.07 -0.13 -0.04 2.10 2.04 1b63A1 ARG 264 H -0.03 0.34 0.09 -0.55 8.46 8.31 1b63A1 ARG 264 HA 0.02 0.16 0.89 -0.75 4.34 4.66 1b63A1 ARG 264 HB2 -0.05 0.04 0.23 -0.04 1.90 2.08 1b63A1 ARG 264 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 1b63A1 ARG 264 HG2 -0.03 0.11 -0.01 -0.04 1.67 1.70 1b63A1 ARG 264 HG3 -0.09 -0.04 -0.11 -0.04 1.67 1.39 1b63A1 ARG 264 HD2 -0.10 -0.02 0.02 -0.04 3.22 3.08 1b63A1 ARG 264 HD3 -0.04 0.00 0.01 -0.04 3.22 3.15 1b63A1 ASP 265 H 0.08 0.25 0.03 -0.55 8.40 8.21 1b63A1 ASP 265 HA 0.07 0.23 0.99 -0.75 4.63 5.18 1b63A1 ASP 265 HB2 0.15 0.13 -0.13 -0.04 2.71 2.81 1b63A1 ASP 265 HB3 0.15 -0.01 0.04 -0.04 2.70 2.83 1b63A1 ARG 266 H 0.07 0.25 0.15 -0.55 8.46 8.38 1b63A1 ARG 266 HA 0.08 0.15 0.42 -0.75 4.34 4.23 1b63A1 ARG 266 HB2 0.05 -0.02 0.11 -0.04 1.90 2.01 1b63A1 ARG 266 HB3 0.05 0.05 -0.00 -0.04 1.80 1.85 1b63A1 ARG 266 HG2 0.05 0.05 0.00 -0.04 1.67 1.72 1b63A1 ARG 266 HG3 0.04 0.03 0.04 -0.04 1.67 1.74 1b63A1 ARG 266 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 1b63A1 ARG 266 HD3 0.02 0.04 -0.00 -0.04 3.22 3.25 1b63A1 LEU 267 H 0.11 0.08 -0.12 -0.55 8.37 7.90 1b63A1 LEU 267 HA 0.14 0.13 0.38 -0.75 4.35 4.24 1b63A1 LEU 267 HB2 0.13 0.03 0.08 -0.04 1.64 1.84 1b63A1 LEU 267 HB3 0.13 -0.06 0.04 -0.04 1.64 1.71 1b63A1 LEU 267 HG 0.05 0.02 -0.26 -0.04 1.64 1.41 1b63A1 LEU 267 HD13 0.16 0.02 -0.02 -0.04 0.93 1.04 1b63A1 LEU 267 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.82 1b63A1 ILE 268 H 0.08 0.05 -0.24 -0.55 8.25 7.59 1b63A1 ILE 268 HA -0.09 0.05 0.32 -0.75 4.18 3.71 1b63A1 ILE 268 HB 0.06 0.06 0.06 -0.04 1.89 2.02 1b63A1 ILE 268 HG12 -0.08 0.02 -0.08 -0.04 1.49 1.32 1b63A1 ILE 268 HG13 0.09 -0.14 -0.04 -0.04 1.21 1.08 1b63A1 ILE 268 HG23 -0.07 0.03 -0.19 -0.04 0.93 0.65 1b63A1 ILE 268 HD13 0.21 0.02 -0.12 -0.04 0.88 0.96 1b63A1 ASN 269 H 0.06 0.50 -0.11 -0.55 8.53 8.44 1b63A1 ASN 269 HA -0.05 0.05 0.34 -0.75 4.76 4.35 1b63A1 ASN 269 HB2 0.09 0.01 0.10 -0.04 2.88 3.05 1b63A1 ASN 269 HB3 0.10 0.02 -0.02 -0.04 2.79 2.86 1b63A1 ASN 269 HD21 0.19 0.03 0.03 -0.04 7.03 7.24 1b63A1 ASN 269 HD22 0.11 0.18 0.14 -0.04 7.74 8.13 1b63A1 HIS 270 H 0.14 0.46 -0.37 -0.55 8.41 8.10 1b63A1 HIS 270 HA 0.03 0.02 0.39 -0.75 4.63 4.32 1b63A1 HIS 270 HB2 0.06 0.05 0.13 -0.04 3.26 3.46 1b63A1 HIS 270 HB3 0.13 0.11 0.18 -0.04 3.20 3.57 1b63A1 HIS 270 HD2 0.04 0.00 0.00 -0.04 6.97 6.97 1b63A1 HIS 270 HE1 -0.02 0.00 -0.06 -0.04 7.75 7.63 1b63A1 ALA 271 H -0.08 0.48 -0.07 -0.55 8.40 8.18 1b63A1 ALA 271 HA -0.37 0.00 0.40 -0.75 4.34 3.62 1b63A1 ALA 271 HB3 -0.56 0.00 0.11 -0.04 1.41 0.92 1b63A1 ILE 272 H -0.20 0.54 -0.15 -0.55 8.25 7.89 1b63A1 ILE 272 HA -0.21 0.02 0.31 -0.75 4.18 3.55 1b63A1 ILE 272 HB -0.26 0.09 0.11 -0.04 1.89 1.79 1b63A1 ILE 272 HG12 -0.38 -0.04 -0.07 -0.04 1.49 0.96 1b63A1 ILE 272 HG13 -0.31 0.25 0.01 -0.04 1.21 1.13 1b63A1 ILE 272 HG23 -0.35 -0.00 -0.17 -0.04 0.93 0.37 1b63A1 ILE 272 HD13 -1.08 -0.03 -0.18 -0.04 0.88 -0.44 1b63A1 ARG 273 H -0.10 0.65 -0.05 -0.55 8.46 8.41 1b63A1 ARG 273 HA -0.03 0.02 0.43 -0.75 4.34 4.01 1b63A1 ARG 273 HB2 -0.09 0.04 0.14 -0.04 1.90 1.95 1b63A1 ARG 273 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.82 1b63A1 ARG 273 HG2 0.05 -0.01 0.14 -0.04 1.67 1.81 1b63A1 ARG 273 HG3 0.01 0.36 0.20 -0.04 1.67 2.19 1b63A1 ARG 273 HD2 0.05 -0.07 -0.08 -0.04 3.22 3.08 1b63A1 ARG 273 HD3 0.04 0.02 0.00 -0.04 3.22 3.24 1b63A1 GLN 274 H -0.18 0.64 -0.21 -0.55 8.47 8.17 1b63A1 GLN 274 HA -0.07 -0.02 0.42 -0.75 4.36 3.94 1b63A1 GLN 274 HB2 -0.37 0.02 0.10 -0.04 2.15 1.85 1b63A1 GLN 274 HB3 -0.03 0.10 0.16 -0.04 2.02 2.21 1b63A1 GLN 274 HG2 0.04 0.02 -0.18 -0.04 2.40 2.24 1b63A1 GLN 274 HG3 -0.06 -0.03 0.02 -0.04 2.39 2.27 1b63A1 GLN 274 HE21 -0.43 -0.06 -0.05 -0.04 6.97 6.39 1b63A1 GLN 274 HE22 -1.14 0.03 -0.07 -0.04 7.69 6.46 1b63A1 ALA 275 H 0.04 0.60 -0.08 -0.55 8.40 8.41 1b63A1 ALA 275 HA -0.12 -0.01 0.39 -0.75 4.34 3.85 1b63A1 ALA 275 HB3 -0.28 0.02 0.11 -0.04 1.41 1.22 1b63A1 CYS 276 H -0.06 0.46 -0.18 -0.55 8.50 8.17 1b63A1 CYS 276 HA -0.06 0.03 0.46 -0.75 4.58 4.25 1b63A1 CYS 276 HB2 -0.02 0.10 0.15 -0.04 2.97 3.16 1b63A1 CYS 276 HB3 -0.02 -0.08 0.02 -0.04 2.97 2.86 1b63A1 GLU 277 H -0.02 0.61 -0.08 -0.55 8.60 8.57 1b63A1 GLU 277 HA -0.01 0.20 0.28 -0.75 4.29 4.01 1b63A1 GLU 277 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.03 1b63A1 GLU 277 HB3 -0.01 0.04 0.16 -0.04 1.99 2.14 1b63A1 GLU 277 HG2 0.00 0.09 -0.40 -0.04 2.34 1.99 1b63A1 GLU 277 HG3 -0.00 -0.09 -0.39 -0.04 2.34 1.81 1b63A1 ASP 278 H 0.03 0.69 -0.06 -0.55 8.40 8.51 1b63A1 ASP 278 HA 0.02 -0.01 0.32 -0.75 4.63 4.21 1b63A1 ASP 278 HB2 0.09 0.08 0.07 -0.04 2.71 2.92 1b63A1 ASP 278 HB3 0.07 -0.08 0.05 -0.04 2.70 2.70 1b63A1 LYS 279 H -0.03 0.11 -0.75 -0.55 8.42 7.20 1b63A1 LYS 279 HA -0.04 0.03 0.73 -0.75 4.32 4.29 1b63A1 LYS 279 HB2 -0.08 0.09 0.10 -0.04 1.87 1.94 1b63A1 LYS 279 HB3 -0.06 -0.08 0.21 -0.04 1.79 1.82 1b63A1 LYS 279 HG2 -0.06 -0.02 0.00 -0.04 1.46 1.34 1b63A1 LYS 279 HG3 -0.07 -0.04 0.02 -0.04 1.46 1.33 1b63A1 LYS 279 HD2 -0.04 -0.11 -0.14 -0.04 1.69 1.35 1b63A1 LYS 279 HD3 -0.04 0.01 -0.23 -0.04 1.68 1.39 1b63A1 LYS 279 HE2 -0.04 -0.03 0.04 -0.04 2.99 2.92 1b63A1 LYS 279 HE3 -0.04 0.26 0.12 -0.04 2.99 3.29 1b63A1 LEU 280 H -0.03 0.63 0.20 -0.55 8.37 8.62 1b63A1 LEU 280 HA -0.04 -0.07 0.41 -0.75 4.35 3.90 1b63A1 LEU 280 HB2 -0.04 -0.12 0.13 -0.04 1.64 1.57 1b63A1 LEU 280 HB3 -0.02 0.28 0.09 -0.04 1.64 1.95 1b63A1 LEU 280 HG -0.03 -0.36 0.16 -0.04 1.64 1.37 1b63A1 LEU 280 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.86 1b63A1 LEU 280 HD23 -0.02 0.03 -0.13 -0.04 0.89 0.72 1b63A1 GLY 281 H -0.03 -0.04 0.16 -0.55 8.43 7.98 1b63A1 GLY 281 HA2 -0.01 0.19 0.61 -0.51 4.01 4.29 1b63A1 GLY 281 HA3 -0.02 -0.10 0.34 -0.51 4.01 3.72 1b63A1 ALA 282 H -0.02 -0.00 0.04 -0.55 8.40 7.88 1b63A1 ALA 282 HA -0.00 0.24 0.89 -0.75 4.34 4.71 1b63A1 ALA 282 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 1b63A1 ASP 283 H 0.00 0.11 0.13 -0.55 8.40 8.09 1b63A1 ASP 283 HA -0.00 0.19 0.80 -0.75 4.63 4.86 1b63A1 ASP 283 HB2 0.00 0.02 0.01 -0.04 2.71 2.70 1b63A1 ASP 283 HB3 0.01 -0.05 0.09 -0.04 2.70 2.70 1b63A1 GLN 284 H 0.01 0.30 0.15 -0.55 8.47 8.38 1b63A1 GLN 284 HA 0.01 0.09 0.52 -0.75 4.36 4.23 1b63A1 GLN 284 HB2 0.01 -0.09 0.07 -0.04 2.15 2.09 1b63A1 GLN 284 HB3 0.00 0.06 -0.24 -0.04 2.02 1.81 1b63A1 GLN 284 HG2 0.00 -0.00 -0.26 -0.04 2.40 2.10 1b63A1 GLN 284 HG3 0.02 0.02 -0.47 -0.04 2.39 1.91 1b63A1 GLN 284 HE21 -0.01 0.09 -0.05 -0.04 6.97 6.96 1b63A1 GLN 284 HE22 -0.01 -0.08 -0.17 -0.04 7.69 7.40 1b63A1 GLN 285 H 0.02 0.13 0.06 -0.55 8.47 8.13 1b63A1 GLN 285 HA 0.05 0.14 0.73 -0.75 4.36 4.52 1b63A1 GLN 285 HB2 0.02 -0.06 0.14 -0.04 2.15 2.20 1b63A1 GLN 285 HB3 0.02 0.18 0.04 -0.04 2.02 2.22 1b63A1 GLN 285 HG2 0.02 -0.09 -0.02 -0.04 2.40 2.27 1b63A1 GLN 285 HG3 0.01 -0.00 -0.01 -0.04 2.39 2.35 1b63A1 GLN 285 HE21 0.04 -0.02 -0.10 -0.04 6.97 6.85 1b63A1 GLN 285 HE22 0.03 -0.06 -0.18 -0.04 7.69 7.44 1b63A1 PRO 286 HA 0.09 0.07 0.42 -0.51 4.44 4.51 1b63A1 PRO 286 HB2 0.26 0.06 -0.08 -0.04 2.28 2.48 1b63A1 PRO 286 HB3 0.08 0.03 -0.00 -0.04 2.02 2.09 1b63A1 PRO 286 HG2 0.42 0.03 -0.07 -0.04 2.03 2.38 1b63A1 PRO 286 HG3 0.13 -0.03 -0.05 -0.04 2.03 2.03 1b63A1 PRO 286 HD2 0.11 0.03 0.29 -0.04 3.68 4.06 1b63A1 PRO 286 HD3 0.06 0.24 0.21 -0.04 3.65 4.12 1b63A1 ALA 287 H 0.17 0.21 0.13 -0.55 8.40 8.36 1b63A1 ALA 287 HA -0.06 0.38 0.81 -0.75 4.34 4.71 1b63A1 ALA 287 HB3 0.17 -0.04 -0.11 -0.04 1.41 1.39 1b63A1 PHE 288 H -0.39 1.03 0.41 -0.55 8.34 8.84 1b63A1 PHE 288 HA 0.42 0.06 0.56 -0.75 4.62 4.90 1b63A1 PHE 288 HB2 0.15 0.05 0.06 -0.04 3.15 3.37 1b63A1 PHE 288 HB3 0.11 0.08 -0.21 -0.04 3.06 3.00 1b63A1 PHE 288 HD2 0.05 -0.01 -0.48 -0.04 7.28 6.80 1b63A1 PHE 288 HE2 0.00 0.01 -0.32 -0.04 7.38 7.03 1b63A1 PHE 288 HZ 0.00 -0.02 -0.13 -0.04 7.32 7.13 1b63A1 VAL 289 H 0.57 0.68 0.18 -0.55 8.24 9.12 1b63A1 VAL 289 HA 0.26 0.28 0.84 -0.75 4.13 4.76 1b63A1 VAL 289 HB 0.74 -0.10 0.20 -0.04 2.12 2.92 1b63A1 VAL 289 HG13 0.46 -0.00 -0.06 -0.04 0.97 1.32 1b63A1 VAL 289 HG23 -0.14 -0.02 -0.19 -0.04 0.95 0.56 1b63A1 LEU 290 H 0.34 0.60 0.27 -0.55 8.37 9.03 1b63A1 LEU 290 HA 0.22 0.24 1.24 -0.75 4.35 5.30 1b63A1 LEU 290 HB2 0.09 -0.05 0.02 -0.04 1.64 1.65 1b63A1 LEU 290 HB3 0.07 -0.01 -0.01 -0.04 1.64 1.65 1b63A1 LEU 290 HG 0.29 -0.06 -0.35 -0.04 1.64 1.48 1b63A1 LEU 290 HD13 -0.27 -0.01 -0.16 -0.04 0.93 0.45 1b63A1 LEU 290 HD23 0.10 0.01 -0.26 -0.04 0.89 0.70 1b63A1 TYR 291 H 0.32 0.88 0.40 -0.55 8.29 9.33 1b63A1 TYR 291 HA 0.27 0.13 1.07 -0.75 4.56 5.29 1b63A1 TYR 291 HB2 0.07 -0.08 0.09 -0.04 3.06 3.09 1b63A1 TYR 291 HB3 0.12 -0.03 -0.06 -0.04 2.98 2.97 1b63A1 TYR 291 HD2 0.00 0.04 -0.16 -0.04 7.15 6.99 1b63A1 TYR 291 HE2 -0.03 0.08 -0.06 -0.04 6.85 6.80 1b63A1 LEU 292 H 0.24 0.80 0.35 -0.55 8.37 9.21 1b63A1 LEU 292 HA 0.22 0.34 1.10 -0.75 4.35 5.26 1b63A1 LEU 292 HB2 0.17 -0.04 0.05 -0.04 1.64 1.78 1b63A1 LEU 292 HB3 0.21 0.03 0.25 -0.04 1.64 2.09 1b63A1 LEU 292 HG 0.19 -0.01 -0.35 -0.04 1.64 1.43 1b63A1 LEU 292 HD13 0.23 0.05 -0.02 -0.04 0.93 1.14 1b63A1 LEU 292 HD23 0.20 -0.03 -0.11 -0.04 0.89 0.91 1b63A1 GLU 293 H 0.17 0.66 0.39 -0.55 8.60 9.27 1b63A1 GLU 293 HA 0.13 0.02 0.98 -0.75 4.29 4.66 1b63A1 GLU 293 HB2 0.10 0.04 0.16 -0.04 2.09 2.34 1b63A1 GLU 293 HB3 0.08 0.04 0.03 -0.04 1.99 2.09 1b63A1 GLU 293 HG2 0.13 -0.01 -0.25 -0.04 2.34 2.17 1b63A1 GLU 293 HG3 0.07 0.03 -0.05 -0.04 2.34 2.34 1b63A1 ILE 294 H 0.09 0.29 0.13 -0.55 8.25 8.22 1b63A1 ILE 294 HA 0.04 0.18 0.54 -0.75 4.18 4.18 1b63A1 ILE 294 HB 0.11 0.03 -0.28 -0.04 1.89 1.70 1b63A1 ILE 294 HG12 0.08 0.17 -0.16 -0.04 1.49 1.54 1b63A1 ILE 294 HG13 0.03 -0.09 0.03 -0.04 1.21 1.14 1b63A1 ILE 294 HG23 0.18 0.01 -0.27 -0.04 0.93 0.80 1b63A1 ILE 294 HD13 0.21 -0.01 -0.12 -0.04 0.88 0.91 1b63A1 ASP 295 H 0.03 0.05 0.06 -0.55 8.40 8.00 1b63A1 ASP 295 HA 0.05 0.18 0.47 -0.75 4.63 4.58 1b63A1 ASP 295 HB2 0.01 0.03 0.16 -0.04 2.71 2.88 1b63A1 ASP 295 HB3 0.04 -0.07 0.17 -0.04 2.70 2.80 1b63A1 PRO 296 HA 0.01 0.08 0.41 -0.51 4.44 4.44 1b63A1 PRO 296 HB2 -0.06 -0.05 -0.02 -0.04 2.28 2.12 1b63A1 PRO 296 HB3 0.01 0.25 0.08 -0.04 2.02 2.32 1b63A1 PRO 296 HG2 0.24 -0.10 0.13 -0.04 2.03 2.26 1b63A1 PRO 296 HG3 0.08 0.13 0.06 -0.04 2.03 2.26 1b63A1 PRO 296 HD2 0.08 -0.02 0.29 -0.04 3.68 3.99 1b63A1 PRO 296 HD3 0.06 0.25 0.26 -0.04 3.65 4.17 1b63A1 HIS 297 H 0.29 0.00 -0.33 -0.55 8.41 7.83 1b63A1 HIS 297 HA -0.03 0.36 0.55 -0.75 4.63 4.76 1b63A1 HIS 297 HB2 -0.02 -0.09 0.02 -0.04 3.26 3.13 1b63A1 HIS 297 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.17 1b63A1 HIS 297 HD2 -0.02 -0.08 0.05 -0.04 6.97 6.88 1b63A1 HIS 297 HE1 -0.02 -0.04 -0.04 -0.04 7.75 7.60 1b63A1 GLN 298 H 0.08 0.71 -0.31 -0.55 8.47 8.40 1b63A1 GLN 298 HA 0.06 0.11 0.76 -0.75 4.36 4.55 1b63A1 GLN 298 HB2 0.08 0.17 0.06 -0.04 2.15 2.43 1b63A1 GLN 298 HB3 0.11 -0.17 0.17 -0.04 2.02 2.09 1b63A1 GLN 298 HG2 0.04 -0.02 -0.03 -0.04 2.40 2.34 1b63A1 GLN 298 HG3 0.03 -0.06 0.05 -0.04 2.39 2.37 1b63A1 GLN 298 HE21 -0.12 0.01 -0.04 -0.04 6.97 6.78 1b63A1 GLN 298 HE22 -0.02 -0.01 -0.14 -0.04 7.69 7.48 1b63A1 VAL 299 H 0.00 0.60 -0.26 -0.55 8.24 8.02 1b63A1 VAL 299 HA -0.10 0.11 0.90 -0.75 4.13 4.29 1b63A1 VAL 299 HB -0.11 -0.08 -0.25 -0.04 2.12 1.64 1b63A1 VAL 299 HG13 -0.04 0.02 -0.11 -0.04 0.97 0.80 1b63A1 VAL 299 HG23 -0.44 -0.02 -0.32 -0.04 0.95 0.12 1b63A1 ASP 300 H -0.13 0.66 0.27 -0.55 8.40 8.65 1b63A1 ASP 300 HA -0.09 0.18 0.80 -0.75 4.63 4.77 1b63A1 ASP 300 HB2 -0.03 0.04 0.05 -0.04 2.71 2.73 1b63A1 ASP 300 HB3 -0.06 -0.08 0.17 -0.04 2.70 2.69 1b63A1 VAL 301 H -0.13 0.27 0.18 -0.55 8.24 8.02 1b63A1 VAL 301 HA -0.03 0.20 0.88 -0.75 4.13 4.43 1b63A1 VAL 301 HB -0.14 0.03 0.05 -0.04 2.12 2.02 1b63A1 VAL 301 HG13 0.12 0.01 0.12 -0.04 0.97 1.17 1b63A1 VAL 301 HG23 -0.07 0.04 -0.14 -0.04 0.95 0.75 1b63A1 ASN 302 H -0.08 0.06 -0.11 -0.55 8.53 7.86 1b63A1 ASN 302 HA 0.18 0.15 0.60 -0.75 4.76 4.93 1b63A1 ASN 302 HB2 -0.17 0.04 0.05 -0.04 2.88 2.76 1b63A1 ASN 302 HB3 -0.06 -0.01 0.15 -0.04 2.79 2.83 1b63A1 ASN 302 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 1b63A1 ASN 302 HD22 -0.03 -0.01 0.00 -0.04 7.74 7.66 1b63A1 VAL 303 H 0.10 0.25 -0.24 -0.55 8.24 7.80 1b63A1 VAL 303 HA 0.03 0.22 0.88 -0.75 4.13 4.51 1b63A1 VAL 303 HB 0.05 0.12 -0.24 -0.04 2.12 2.01 1b63A1 VAL 303 HG13 0.05 -0.01 -0.19 -0.04 0.97 0.78 1b63A1 VAL 303 HG23 -0.00 -0.03 -0.42 -0.04 0.95 0.45 1b63A1 HIS 304 H 0.14 0.20 0.17 -0.55 8.41 8.37 1b63A1 HIS 304 HA -0.01 0.31 0.89 -0.75 4.63 5.06 1b63A1 HIS 304 HB2 0.02 0.11 -0.10 -0.04 3.26 3.25 1b63A1 HIS 304 HB3 0.00 -0.20 0.15 -0.04 3.20 3.11 1b63A1 HIS 304 HD2 0.00 0.06 0.03 -0.04 6.97 7.02 1b63A1 HIS 304 HE1 -0.32 0.18 0.06 -0.04 7.75 7.63 1b63A1 PRO 305 HA -0.13 0.06 0.40 -0.51 4.44 4.26 1b63A1 PRO 305 HB2 -0.19 0.05 -0.10 -0.04 2.28 2.01 1b63A1 PRO 305 HB3 -0.17 0.02 0.07 -0.04 2.02 1.90 1b63A1 PRO 305 HG2 -0.73 0.07 0.10 -0.04 2.03 1.43 1b63A1 PRO 305 HG3 -0.37 0.10 0.06 -0.04 2.03 1.78 1b63A1 PRO 305 HD2 -1.05 0.11 0.26 -0.04 3.68 2.96 1b63A1 PRO 305 HD3 -0.30 0.17 0.12 -0.04 3.65 3.60 1b63A1 ALA 306 H 0.01 0.07 -0.23 -0.55 8.40 7.70 1b63A1 ALA 306 HA -0.10 0.17 0.81 -0.75 4.34 4.46 1b63A1 ALA 306 HB3 -0.44 0.02 0.13 -0.04 1.41 1.08 1b63A1 LYS 307 H 0.10 0.45 -0.31 -0.55 8.42 8.12 1b63A1 LYS 307 HA 0.14 0.06 0.45 -0.75 4.32 4.21 1b63A1 LYS 307 HB2 0.08 0.17 0.13 -0.04 1.87 2.20 1b63A1 LYS 307 HB3 0.12 0.01 0.27 -0.04 1.79 2.15 1b63A1 LYS 307 HG2 0.21 0.07 0.07 -0.04 1.46 1.76 1b63A1 LYS 307 HG3 0.13 0.04 0.06 -0.04 1.46 1.65 1b63A1 LYS 307 HD2 -0.07 -0.13 -0.46 -0.04 1.69 0.99 1b63A1 LYS 307 HD3 -0.02 0.04 -0.13 -0.04 1.68 1.53 1b63A1 LYS 307 HE2 -0.42 0.20 0.11 -0.04 2.99 2.84 1b63A1 LYS 307 HE3 -0.56 -0.03 0.03 -0.04 2.99 2.39 1b63A1 HIS 308 H 0.00 -0.06 -0.23 -0.55 8.41 7.57 1b63A1 HIS 308 HA -0.08 0.19 0.47 -0.75 4.63 4.46 1b63A1 HIS 308 HB2 -0.84 -0.07 0.02 -0.04 3.26 2.33 1b63A1 HIS 308 HB3 -0.26 0.01 0.11 -0.04 3.20 3.02 1b63A1 HIS 308 HD2 -0.04 0.18 -0.20 -0.04 6.97 6.88 1b63A1 HIS 308 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1b63A1 GLU 309 H 0.08 0.08 -0.36 -0.55 8.60 7.85 1b63A1 GLU 309 HA 0.02 0.19 0.80 -0.75 4.29 4.54 1b63A1 GLU 309 HB2 0.07 -0.08 -0.16 -0.04 2.09 1.88 1b63A1 GLU 309 HB3 0.03 0.04 -0.00 -0.04 1.99 2.01 1b63A1 GLU 309 HG2 0.01 0.10 -0.01 -0.04 2.34 2.39 1b63A1 GLU 309 HG3 -0.04 -0.10 -0.51 -0.04 2.34 1.65 1b63A1 VAL 310 H -0.00 0.20 0.17 -0.55 8.24 8.06 1b63A1 VAL 310 HA -0.06 0.34 0.79 -0.75 4.13 4.44 1b63A1 VAL 310 HB -0.32 -0.03 -0.06 -0.04 2.12 1.67 1b63A1 VAL 310 HG13 -0.05 0.02 -0.27 -0.04 0.97 0.62 1b63A1 VAL 310 HG23 -0.17 -0.04 -0.21 -0.04 0.95 0.48 1b63A1 ARG 311 H -0.20 0.44 0.19 -0.55 8.46 8.35 1b63A1 ARG 311 HA -0.01 0.07 0.79 -0.75 4.34 4.44 1b63A1 ARG 311 HB2 -0.04 -0.02 0.08 -0.04 1.90 1.87 1b63A1 ARG 311 HB3 -0.00 0.05 -0.01 -0.04 1.80 1.79 1b63A1 ARG 311 HG2 0.01 0.03 -0.05 -0.04 1.67 1.61 1b63A1 ARG 311 HG3 -0.02 -0.06 -0.63 -0.04 1.67 0.93 1b63A1 ARG 311 HD2 -0.01 0.00 -0.10 -0.04 3.22 3.07 1b63A1 ARG 311 HD3 -0.00 -0.00 -0.06 -0.04 3.22 3.12 1b63A1 PHE 312 H 0.26 0.11 0.09 -0.55 8.34 8.25 1b63A1 PHE 312 HA 0.06 0.27 0.84 -0.75 4.62 5.03 1b63A1 PHE 312 HB2 0.05 -0.08 -0.03 -0.04 3.15 3.05 1b63A1 PHE 312 HB3 0.06 0.01 -0.09 -0.04 3.06 3.00 1b63A1 PHE 312 HD2 0.05 0.01 -0.06 -0.04 7.28 7.24 1b63A1 PHE 312 HE2 0.05 -0.01 -0.14 -0.04 7.38 7.24 1b63A1 PHE 312 HZ 0.06 0.05 -0.14 -0.04 7.32 7.24 1b63A1 HIS 313 H 0.24 0.61 0.22 -0.55 8.41 8.94 1b63A1 HIS 313 HA 0.06 0.10 0.45 -0.75 4.63 4.48 1b63A1 HIS 313 HB2 0.04 0.10 0.08 -0.04 3.26 3.45 1b63A1 HIS 313 HB3 0.06 -0.05 0.18 -0.04 3.20 3.35 1b63A1 HIS 313 HD2 0.02 0.05 0.01 -0.04 6.97 7.00 1b63A1 HIS 313 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 1b63A1 GLN 314 H 0.24 0.18 -0.05 -0.55 8.47 8.29 1b63A1 GLN 314 HA 0.14 0.20 0.75 -0.75 4.36 4.70 1b63A1 GLN 314 HB2 0.09 -0.01 0.21 -0.04 2.15 2.41 1b63A1 GLN 314 HB3 0.08 -0.05 0.14 -0.04 2.02 2.15 1b63A1 GLN 314 HG2 0.20 0.08 -0.03 -0.04 2.40 2.60 1b63A1 GLN 314 HG3 0.17 -0.01 -0.01 -0.04 2.39 2.50 1b63A1 GLN 314 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 1b63A1 GLN 314 HE22 -0.00 0.01 0.03 -0.04 7.69 7.68 1b63A1 SER 315 H 0.07 0.49 -0.30 -0.55 8.46 8.18 1b63A1 SER 315 HA 0.09 0.00 0.26 -0.75 4.49 4.09 1b63A1 SER 315 HB2 0.07 0.23 0.09 -0.04 3.95 4.30 1b63A1 SER 315 HB3 0.03 -0.04 0.12 -0.04 3.93 3.99 1b63A1 ARG 316 H 0.02 0.17 -0.04 -0.55 8.46 8.05 1b63A1 ARG 316 HA -0.02 0.09 0.35 -0.75 4.34 4.00 1b63A1 ARG 316 HB2 0.00 -0.03 0.06 -0.04 1.90 1.89 1b63A1 ARG 316 HB3 -0.01 0.07 -0.05 -0.04 1.80 1.77 1b63A1 ARG 316 HG2 -0.07 0.04 0.03 -0.04 1.67 1.62 1b63A1 ARG 316 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.62 1b63A1 ARG 316 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 1b63A1 ARG 316 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.16 1b63A1 LEU 317 H 0.04 0.06 -0.42 -0.55 8.37 7.50 1b63A1 LEU 317 HA 0.04 0.09 0.39 -0.75 4.35 4.12 1b63A1 LEU 317 HB2 0.02 -0.03 0.07 -0.04 1.64 1.67 1b63A1 LEU 317 HB3 0.02 0.11 0.15 -0.04 1.64 1.89 1b63A1 LEU 317 HG -0.04 0.00 -0.16 -0.04 1.64 1.40 1b63A1 LEU 317 HD13 -0.03 0.01 0.00 -0.04 0.93 0.87 1b63A1 LEU 317 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1b63A1 VAL 318 H 0.00 0.56 0.04 -0.55 8.24 8.29 1b63A1 VAL 318 HA -0.01 0.02 0.35 -0.75 4.13 3.73 1b63A1 VAL 318 HB -0.27 0.06 0.08 -0.04 2.12 1.95 1b63A1 VAL 318 HG13 -0.63 -0.01 -0.17 -0.04 0.97 0.12 1b63A1 VAL 318 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 1b63A1 HIS 319 H 0.07 0.60 -0.25 -0.55 8.41 8.29 1b63A1 HIS 319 HA -0.04 -0.01 0.34 -0.75 4.63 4.16 1b63A1 HIS 319 HB2 -0.03 -0.06 0.03 -0.04 3.26 3.16 1b63A1 HIS 319 HB3 -0.01 0.13 0.09 -0.04 3.20 3.36 1b63A1 HIS 319 HD2 0.08 -0.00 0.02 -0.04 6.97 7.03 1b63A1 HIS 319 HE1 -0.17 0.05 -0.07 -0.04 7.75 7.51 1b63A1 ASP 320 H 0.16 0.49 -0.18 -0.55 8.40 8.33 1b63A1 ASP 320 HA 0.22 0.03 0.50 -0.75 4.63 4.62 1b63A1 ASP 320 HB2 0.11 0.03 0.12 -0.04 2.71 2.93 1b63A1 ASP 320 HB3 0.12 0.09 0.16 -0.04 2.70 3.03 1b63A1 PHE 321 H 0.22 0.50 -0.17 -0.55 8.34 8.34 1b63A1 PHE 321 HA 0.16 0.03 0.34 -0.75 4.62 4.40 1b63A1 PHE 321 HB2 0.04 -0.01 0.03 -0.04 3.15 3.17 1b63A1 PHE 321 HB3 0.01 0.15 0.16 -0.04 3.06 3.33 1b63A1 PHE 321 HD2 0.14 0.01 -0.15 -0.04 7.28 7.24 1b63A1 PHE 321 HE2 0.14 0.01 -0.45 -0.04 7.38 7.03 1b63A1 PHE 321 HZ 0.18 0.13 -0.45 -0.04 7.32 7.14 1b63A1 ILE 322 H 0.07 0.52 -0.12 -0.55 8.25 8.17 1b63A1 ILE 322 HA -0.28 0.03 0.36 -0.75 4.18 3.53 1b63A1 ILE 322 HB -0.17 0.07 0.07 -0.04 1.89 1.82 1b63A1 ILE 322 HG12 0.05 -0.01 -0.05 -0.04 1.49 1.43 1b63A1 ILE 322 HG13 0.10 0.14 0.04 -0.04 1.21 1.45 1b63A1 ILE 322 HG23 -0.20 -0.00 -0.17 -0.04 0.93 0.52 1b63A1 ILE 322 HD13 -0.10 -0.03 -0.09 -0.04 0.88 0.62 1b63A1 TYR 323 H -0.07 0.47 -0.22 -0.55 8.29 7.92 1b63A1 TYR 323 HA -0.27 0.08 0.31 -0.75 4.56 3.93 1b63A1 TYR 323 HB2 -0.21 0.03 0.15 -0.04 3.06 2.99 1b63A1 TYR 323 HB3 -0.09 0.04 0.21 -0.04 2.98 3.10 1b63A1 TYR 323 HD2 -0.10 0.05 -0.00 -0.04 7.15 7.06 1b63A1 TYR 323 HE2 -0.06 0.03 -0.30 -0.04 6.85 6.49 1b63A1 GLN 324 H -0.11 0.69 -0.07 -0.55 8.47 8.42 1b63A1 GLN 324 HA -0.52 0.02 0.36 -0.75 4.36 3.46 1b63A1 GLN 324 HB2 -0.22 0.07 0.12 -0.04 2.15 2.08 1b63A1 GLN 324 HB3 -0.26 -0.04 -0.01 -0.04 2.02 1.67 1b63A1 GLN 324 HG2 0.12 0.21 0.12 -0.04 2.40 2.81 1b63A1 GLN 324 HG3 0.15 -0.08 -0.01 -0.04 2.39 2.42 1b63A1 GLN 324 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.92 1b63A1 GLN 324 HE22 -0.00 0.00 -0.00 -0.04 7.69 7.65 1b63A1 GLY 325 H -0.99 0.59 -0.23 -0.55 8.43 7.25 1b63A1 GLY 325 HA2 -2.35 -0.02 0.32 -0.51 4.01 1.45 1b63A1 GLY 325 HA3 -1.09 0.01 0.25 -0.51 4.01 2.68 1b63A1 VAL 326 H -0.51 0.67 -0.14 -0.55 8.24 7.71 1b63A1 VAL 326 HA -0.27 0.02 0.41 -0.75 4.13 3.53 1b63A1 VAL 326 HB -0.32 0.08 0.12 -0.04 2.12 1.97 1b63A1 VAL 326 HG13 -0.17 -0.00 -0.15 -0.04 0.97 0.61 1b63A1 VAL 326 HG23 -0.25 0.01 -0.04 -0.04 0.95 0.63 1b63A1 LEU 327 H -0.56 0.74 0.02 -0.55 8.37 8.02 1b63A1 LEU 327 HA -0.31 0.03 0.31 -0.75 4.35 3.62 1b63A1 LEU 327 HB2 -0.86 -0.01 0.10 -0.04 1.64 0.84 1b63A1 LEU 327 HB3 -0.60 0.01 0.09 -0.04 1.64 1.10 1b63A1 LEU 327 HG -0.26 0.00 -0.17 -0.04 1.64 1.17 1b63A1 LEU 327 HD13 -0.22 0.01 -0.01 -0.04 0.93 0.67 1b63A1 LEU 327 HD23 -0.37 -0.03 -0.07 -0.04 0.89 0.38 1b63A1 SER 328 H -0.58 0.60 -0.40 -0.55 8.46 7.54 1b63A1 SER 328 HA -0.20 -0.00 0.37 -0.75 4.49 3.90 1b63A1 SER 328 HB2 -0.84 0.00 0.08 -0.04 3.95 3.16 1b63A1 SER 328 HB3 -0.57 0.19 0.15 -0.04 3.93 3.65 1b63A1 VAL 329 H -0.23 0.38 -0.13 -0.55 8.24 7.71 1b63A1 VAL 329 HA -0.04 0.03 0.52 -0.75 4.13 3.89 1b63A1 VAL 329 HB -0.10 0.08 0.07 -0.04 2.12 2.13 1b63A1 VAL 329 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1b63A1 VAL 329 HG23 -0.06 0.03 0.07 -0.04 0.95 0.94 1b63A1 LEU 330 H -0.14 0.46 -0.21 -0.55 8.37 7.92 1b63A1 LEU 330 HA -0.05 -0.01 0.38 -0.75 4.35 3.91 1b63A1 LEU 330 HB2 -0.12 0.16 0.03 -0.04 1.64 1.67 1b63A1 LEU 330 HB3 -0.07 -0.08 0.13 -0.04 1.64 1.57 1b63A1 LEU 330 HG -0.13 0.22 -0.07 -0.04 1.64 1.62 1b63A1 LEU 330 HD13 -0.11 -0.03 -0.17 -0.04 0.93 0.58 1b63A1 LEU 330 HD23 -0.05 -0.03 -0.04 -0.04 0.89 0.74 1b63A1 GLN 331 H -0.07 0.23 -1.11 -0.55 8.47 6.97 1b63A1 GLN 331 HA -0.03 0.10 0.50 -0.75 4.36 4.17 1b63A1 GLN 331 HB2 -0.06 0.07 -0.00 -0.04 2.15 2.12 1b63A1 GLN 331 HB3 -0.03 -0.10 0.04 -0.04 2.02 1.89 1b63A1 GLN 331 HG2 -0.05 0.08 -0.13 -0.04 2.40 2.26 1b63A1 GLN 331 HG3 -0.08 -0.01 -0.65 -0.04 2.39 1.61 1b63A1 GLN 331 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.84 1b63A1 GLN 331 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.63