============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 7 0.840 19.801 36.694 44.605 -99.200 -91.000 TYR 17 0.840 25.877 39.318 57.455 -99.200 -91.000 PHE 22 1.000 15.264 42.174 65.489 -99.200 -91.000 HIS 25 0.900 3.839 41.637 68.283 -99.200 -91.000 PHE 53 1.000 1.062 38.077 59.442 -99.200 -91.000 HIS 55 0.900 -3.268 43.364 67.334 -99.200 -91.000 TYR 62 0.840 2.753 43.713 50.424 -99.200 -91.000 TYR 68 0.840 7.025 52.030 58.841 -99.200 -91.000 TYR 72 0.840 13.013 53.791 58.134 -99.200 -91.000 HIS 79 0.900 10.291 34.041 57.534 -99.200 -91.000 HIS 82 0.900 7.615 28.693 64.314 -99.200 -91.000 HIS 83 0.900 2.208 32.077 58.466 -99.200 -91.000 HIS 94 0.900 -1.579 33.657 44.718 -99.200 -91.000 HIS 106 0.900 3.475 20.805 65.828 -99.200 -91.000 PHE 107 1.000 1.513 17.317 60.295 -99.200 -91.000 PHE 109 1.000 12.460 12.539 56.052 -99.200 -91.000 PHE 122 1.000 1.834 29.615 45.942 -99.200 -91.000 HIS 124 0.900 11.934 27.570 45.632 -99.200 -91.000 PHE 144 1.000 11.043 17.543 72.328 -99.200 -91.000 PHE 154 1.000 12.660 18.887 55.893 -99.200 -91.000 HIS 171 0.900 8.986 29.310 69.106 -99.200 -91.000 TYR 174 0.840 16.070 29.126 76.318 -99.200 -91.000 PHE 182 1.000 26.889 25.842 71.453 -99.200 -91.000 HIS 199 0.900 12.361 29.076 64.145 -99.200 -91.000 PHE 208 1.000 25.430 29.060 76.034 -99.200 -91.000 PHE 230 1.000 5.897 48.788 72.425 -99.200 -91.000 TRP 237 1.040 4.514 57.216 79.789 -99.200 -91.000 TRP6 237 1.020 2.202 57.646 79.555 -99.200 -91.000 PHE 238 1.000 -0.803 53.414 80.215 -99.200 -91.000 TYR 249 0.840 3.013 62.887 74.972 -99.200 -91.000 TYR 250 0.840 -0.086 54.613 75.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gvfB1 SER 2 HA 0.03 -0.08 0.23 -0.75 4.49 3.92 1gvfB1 SER 2 HB2 0.03 -0.00 0.01 -0.04 3.95 3.95 1gvfB1 SER 2 HB3 0.03 -0.06 0.02 -0.04 3.93 3.88 1gvfB1 ILE 3 H 0.05 0.15 0.15 -0.55 8.25 8.06 1gvfB1 ILE 3 HA 0.03 0.32 1.05 -0.75 4.18 4.83 1gvfB1 ILE 3 HB 0.14 0.03 0.21 -0.04 1.89 2.23 1gvfB1 ILE 3 HG12 -0.12 -0.02 -0.13 -0.04 1.49 1.18 1gvfB1 ILE 3 HG13 -0.38 -0.03 -0.01 -0.04 1.21 0.75 1gvfB1 ILE 3 HG23 0.16 -0.02 0.03 -0.04 0.93 1.05 1gvfB1 ILE 3 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 1gvfB1 ILE 4 H 0.05 0.53 0.29 -0.55 8.25 8.56 1gvfB1 ILE 4 HA 0.05 0.23 1.03 -0.75 4.18 4.73 1gvfB1 ILE 4 HB 0.06 -0.03 0.11 -0.04 1.89 1.98 1gvfB1 ILE 4 HG12 0.04 -0.01 -0.34 -0.04 1.49 1.14 1gvfB1 ILE 4 HG13 0.04 -0.03 -0.34 -0.04 1.21 0.84 1gvfB1 ILE 4 HG23 0.05 0.00 -0.26 -0.04 0.93 0.68 1gvfB1 ILE 4 HD13 0.06 0.01 -0.12 -0.04 0.88 0.78 1gvfB1 SER 5 H 0.03 0.13 0.22 -0.55 8.46 8.29 1gvfB1 SER 5 HA 0.03 0.21 0.68 -0.75 4.49 4.65 1gvfB1 SER 5 HB2 -0.01 -0.22 0.36 -0.04 3.95 4.03 1gvfB1 SER 5 HB3 -0.01 0.39 0.34 -0.04 3.93 4.61 1gvfB1 THR 6 H -0.00 0.14 0.15 -0.55 8.28 8.02 1gvfB1 THR 6 HA 0.01 0.26 0.84 -0.75 4.39 4.75 1gvfB1 THR 6 HB -0.03 0.00 0.09 -0.04 4.32 4.33 1gvfB1 THR 6 HG23 -0.02 0.03 -0.18 -0.04 1.22 1.00 1gvfB1 LYS 7 H -0.09 0.14 -0.18 -0.55 8.42 7.74 1gvfB1 LYS 7 HA -0.10 0.11 0.18 -0.75 4.32 3.77 1gvfB1 LYS 7 HB2 -0.21 0.00 0.08 -0.04 1.87 1.70 1gvfB1 LYS 7 HB3 -0.45 0.00 0.07 -0.04 1.79 1.36 1gvfB1 LYS 7 HG2 -0.48 0.03 -0.13 -0.04 1.46 0.83 1gvfB1 LYS 7 HG3 -0.21 0.02 -0.16 -0.04 1.46 1.06 1gvfB1 LYS 7 HD2 -0.11 0.00 0.06 -0.04 1.69 1.60 1gvfB1 LYS 7 HD3 -0.19 0.00 0.02 -0.04 1.68 1.46 1gvfB1 LYS 7 HE2 -0.09 0.05 0.02 -0.04 2.99 2.92 1gvfB1 LYS 7 HE3 -0.17 0.02 -0.00 -0.04 2.99 2.80 1gvfB1 TYR 8 H -0.10 0.11 -0.09 -0.55 8.29 7.65 1gvfB1 TYR 8 HA -0.01 0.16 0.58 -0.75 4.56 4.53 1gvfB1 TYR 8 HB2 0.00 0.01 0.04 -0.04 3.06 3.07 1gvfB1 TYR 8 HB3 0.00 0.07 0.02 -0.04 2.98 3.03 1gvfB1 TYR 8 HD2 -0.01 0.02 0.00 -0.04 7.15 7.13 1gvfB1 TYR 8 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.81 1gvfB1 LEU 9 H 0.08 -0.02 -0.38 -0.55 8.37 7.50 1gvfB1 LEU 9 HA 0.08 0.12 0.27 -0.75 4.35 4.06 1gvfB1 LEU 9 HB2 0.05 0.01 0.06 -0.04 1.64 1.72 1gvfB1 LEU 9 HB3 0.01 0.00 0.07 -0.04 1.64 1.69 1gvfB1 LEU 9 HG 0.04 0.03 -0.20 -0.04 1.64 1.46 1gvfB1 LEU 9 HD13 0.08 0.01 -0.02 -0.04 0.93 0.96 1gvfB1 LEU 9 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.75 1gvfB1 LEU 10 H -0.01 0.55 -0.09 -0.55 8.37 8.26 1gvfB1 LEU 10 HA -0.08 0.11 0.51 -0.75 4.35 4.13 1gvfB1 LEU 10 HB2 -0.04 0.09 0.05 -0.04 1.64 1.71 1gvfB1 LEU 10 HB3 -0.05 -0.01 0.04 -0.04 1.64 1.58 1gvfB1 LEU 10 HG -0.04 0.03 0.00 -0.04 1.64 1.59 1gvfB1 LEU 10 HD13 -0.05 -0.02 -0.18 -0.04 0.93 0.64 1gvfB1 LEU 10 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 1gvfB1 GLN 11 H -0.00 0.21 -0.35 -0.55 8.47 7.79 1gvfB1 GLN 11 HA -0.02 0.07 0.61 -0.75 4.36 4.27 1gvfB1 GLN 11 HB2 0.06 0.06 0.21 -0.04 2.15 2.44 1gvfB1 GLN 11 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 1gvfB1 GLN 11 HG2 -0.00 0.01 0.09 -0.04 2.40 2.46 1gvfB1 GLN 11 HG3 -0.02 0.04 0.13 -0.04 2.39 2.50 1gvfB1 GLN 11 HE21 -0.03 -0.06 0.00 -0.04 6.97 6.84 1gvfB1 GLN 11 HE22 -0.02 0.03 0.04 -0.04 7.69 7.70 1gvfB1 ASP 12 H 0.02 0.55 -0.09 -0.55 8.40 8.34 1gvfB1 ASP 12 HA 0.02 0.02 0.48 -0.75 4.63 4.39 1gvfB1 ASP 12 HB2 0.07 -0.04 0.10 -0.04 2.71 2.80 1gvfB1 ASP 12 HB3 0.08 0.10 0.10 -0.04 2.70 2.93 1gvfB1 ALA 13 H -0.18 0.40 -0.15 -0.55 8.40 7.93 1gvfB1 ALA 13 HA -1.61 0.01 0.38 -0.75 4.34 2.36 1gvfB1 ALA 13 HB3 -0.43 0.06 0.10 -0.04 1.41 1.10 1gvfB1 GLN 14 H -0.15 0.54 -0.04 -0.55 8.47 8.27 1gvfB1 GLN 14 HA -0.09 0.07 0.46 -0.75 4.36 4.04 1gvfB1 GLN 14 HB2 -0.06 0.01 0.21 -0.04 2.15 2.27 1gvfB1 GLN 14 HB3 -0.04 0.05 0.19 -0.04 2.02 2.18 1gvfB1 GLN 14 HG2 -0.02 -0.02 -0.10 -0.04 2.40 2.21 1gvfB1 GLN 14 HG3 -0.03 0.01 0.05 -0.04 2.39 2.37 1gvfB1 GLN 14 HE21 -0.00 0.42 -0.17 -0.04 6.97 7.18 1gvfB1 GLN 14 HE22 -0.01 -0.03 -0.13 -0.04 7.69 7.48 1gvfB1 ALA 15 H -0.06 0.50 -0.20 -0.55 8.40 8.10 1gvfB1 ALA 15 HA -0.01 0.01 0.40 -0.75 4.34 3.99 1gvfB1 ALA 15 HB3 0.01 -0.02 0.12 -0.04 1.41 1.48 1gvfB1 ASN 16 H -0.06 0.36 -0.36 -0.55 8.53 7.92 1gvfB1 ASN 16 HA 0.06 0.11 0.82 -0.75 4.76 5.00 1gvfB1 ASN 16 HB2 0.25 0.12 0.08 -0.04 2.88 3.30 1gvfB1 ASN 16 HB3 0.25 -0.04 0.13 -0.04 2.79 3.09 1gvfB1 ASN 16 HD21 0.07 -0.13 -0.02 -0.04 7.03 6.91 1gvfB1 ASN 16 HD22 0.12 0.32 0.06 -0.04 7.74 8.21 1gvfB1 GLY 17 H -0.03 0.33 -0.17 -0.55 8.43 8.01 1gvfB1 GLY 17 HA2 -0.01 0.08 0.30 -0.51 4.01 3.88 1gvfB1 GLY 17 HA3 0.04 -0.07 0.34 -0.51 4.01 3.80 1gvfB1 TYR 18 H -0.19 0.31 -0.01 -0.55 8.29 7.85 1gvfB1 TYR 18 HA 0.01 0.21 0.79 -0.75 4.56 4.81 1gvfB1 TYR 18 HB2 0.00 0.08 -0.01 -0.04 3.06 3.09 1gvfB1 TYR 18 HB3 0.01 0.07 -0.08 -0.04 2.98 2.94 1gvfB1 TYR 18 HD2 0.00 0.11 -0.31 -0.04 7.15 6.91 1gvfB1 TYR 18 HE2 0.00 -0.05 -0.17 -0.04 6.85 6.59 1gvfB1 ALA 19 H 0.19 0.66 0.20 -0.55 8.40 8.90 1gvfB1 ALA 19 HA -0.09 0.26 0.89 -0.75 4.34 4.65 1gvfB1 ALA 19 HB3 0.01 -0.04 -0.36 -0.04 1.41 0.97 1gvfB1 VAL 20 H -0.04 0.69 0.17 -0.55 8.24 8.51 1gvfB1 VAL 20 HA 0.09 0.26 0.67 -0.75 4.13 4.40 1gvfB1 VAL 20 HB -0.04 -0.10 0.07 -0.04 2.12 2.00 1gvfB1 VAL 20 HG13 -0.02 0.02 -0.41 -0.04 0.97 0.53 1gvfB1 VAL 20 HG23 0.07 0.02 -0.13 -0.04 0.95 0.87 1gvfB1 PRO 21 HA -0.28 0.09 0.59 -0.51 4.44 4.33 1gvfB1 PRO 21 HB2 -1.09 -0.08 -0.08 -0.04 2.28 1.00 1gvfB1 PRO 21 HB3 -0.21 0.03 -0.05 -0.04 2.02 1.74 1gvfB1 PRO 21 HG2 -0.01 0.01 0.14 -0.04 2.03 2.14 1gvfB1 PRO 21 HG3 0.06 0.02 0.02 -0.04 2.03 2.09 1gvfB1 PRO 21 HD2 0.01 0.27 0.19 -0.04 3.68 4.12 1gvfB1 PRO 21 HD3 0.02 0.28 0.18 -0.04 3.65 4.10 1gvfB1 ALA 22 H -0.39 0.71 0.29 -0.55 8.40 8.46 1gvfB1 ALA 22 HA -0.22 0.27 0.97 -0.75 4.34 4.61 1gvfB1 ALA 22 HB3 -0.18 -0.03 -0.14 -0.04 1.41 1.02 1gvfB1 PHE 23 H -0.02 0.71 0.29 -0.55 8.34 8.77 1gvfB1 PHE 23 HA -0.00 0.21 0.89 -0.75 4.62 4.96 1gvfB1 PHE 23 HB2 -0.01 0.04 0.13 -0.04 3.15 3.27 1gvfB1 PHE 23 HB3 -0.00 0.02 -0.01 -0.04 3.06 3.03 1gvfB1 PHE 23 HD2 -0.00 0.02 -0.03 -0.04 7.28 7.22 1gvfB1 PHE 23 HE2 0.00 0.04 -0.08 -0.04 7.38 7.29 1gvfB1 PHE 23 HZ 0.01 0.09 -0.03 -0.04 7.32 7.34 1gvfB1 ASN 24 H 0.12 0.40 0.36 -0.55 8.53 8.87 1gvfB1 ASN 24 HA -0.01 0.26 0.79 -0.75 4.76 5.05 1gvfB1 ASN 24 HB2 0.01 -0.11 0.23 -0.04 2.88 2.97 1gvfB1 ASN 24 HB3 -0.13 0.03 0.05 -0.04 2.79 2.70 1gvfB1 ASN 24 HD21 0.03 -0.04 -0.21 -0.04 7.03 6.78 1gvfB1 ASN 24 HD22 -0.06 -0.00 -0.17 -0.04 7.74 7.46 1gvfB1 ILE 25 H -0.11 0.67 0.42 -0.55 8.25 8.68 1gvfB1 ILE 25 HA -0.02 0.12 0.84 -0.75 4.18 4.36 1gvfB1 ILE 25 HB 0.01 -0.15 0.01 -0.04 1.89 1.72 1gvfB1 ILE 25 HG12 0.03 0.02 -0.05 -0.04 1.49 1.45 1gvfB1 ILE 25 HG13 -0.04 0.02 -0.12 -0.04 1.21 1.03 1gvfB1 ILE 25 HG23 0.03 0.05 -0.24 -0.04 0.93 0.72 1gvfB1 ILE 25 HD13 0.09 0.00 -0.18 -0.04 0.88 0.75 1gvfB1 HIS 26 H 0.06 -0.07 0.19 -0.55 8.41 8.05 1gvfB1 HIS 26 HA -0.01 0.22 0.91 -0.75 4.63 4.99 1gvfB1 HIS 26 HB2 -0.09 -0.07 -0.01 -0.04 3.26 3.06 1gvfB1 HIS 26 HB3 -0.00 0.05 0.01 -0.04 3.20 3.21 1gvfB1 HIS 26 HD2 -0.10 0.02 -0.01 -0.04 6.97 6.84 1gvfB1 HIS 26 HE1 -0.06 0.01 -0.13 -0.04 7.75 7.53 1gvfB1 ASN 27 H 0.08 0.10 0.23 -0.55 8.53 8.40 1gvfB1 ASN 27 HA 0.09 0.20 0.55 -0.75 4.76 4.85 1gvfB1 ASN 27 HB2 0.08 -0.03 0.14 -0.04 2.88 3.03 1gvfB1 ASN 27 HB3 0.15 0.32 -0.37 -0.04 2.79 2.84 1gvfB1 ASN 27 HD21 -0.11 0.03 -0.06 -0.04 7.03 6.85 1gvfB1 ASN 27 HD22 0.06 0.14 -0.07 -0.04 7.74 7.83 1gvfB1 ALA 28 H 0.08 0.23 0.14 -0.55 8.40 8.31 1gvfB1 ALA 28 HA 0.19 0.16 0.32 -0.75 4.34 4.25 1gvfB1 ALA 28 HB3 0.13 0.05 0.09 -0.04 1.41 1.64 1gvfB1 GLU 29 H 0.06 0.08 -0.06 -0.55 8.60 8.14 1gvfB1 GLU 29 HA 0.08 0.15 0.27 -0.75 4.29 4.03 1gvfB1 GLU 29 HB2 0.07 -0.06 0.04 -0.04 2.09 2.10 1gvfB1 GLU 29 HB3 0.19 0.09 -0.04 -0.04 1.99 2.19 1gvfB1 GLU 29 HG2 0.08 0.04 -0.03 -0.04 2.34 2.39 1gvfB1 GLU 29 HG3 0.06 0.06 -0.02 -0.04 2.34 2.39 1gvfB1 THR 30 H 0.01 -0.01 -0.30 -0.55 8.28 7.44 1gvfB1 THR 30 HA 0.04 0.14 0.47 -0.75 4.39 4.29 1gvfB1 THR 30 HB 0.03 0.14 0.07 -0.04 4.32 4.51 1gvfB1 THR 30 HG23 -0.19 0.02 -0.01 -0.04 1.22 0.99 1gvfB1 ILE 31 H 0.00 0.37 -0.13 -0.55 8.25 7.94 1gvfB1 ILE 31 HA -0.07 0.06 0.40 -0.75 4.18 3.81 1gvfB1 ILE 31 HB -0.05 0.09 0.15 -0.04 1.89 2.04 1gvfB1 ILE 31 HG12 0.02 0.02 -0.03 -0.04 1.49 1.47 1gvfB1 ILE 31 HG13 0.03 -0.17 0.06 -0.04 1.21 1.10 1gvfB1 ILE 31 HG23 -0.25 0.02 -0.19 -0.04 0.93 0.48 1gvfB1 ILE 31 HD13 0.13 -0.00 -0.12 -0.04 0.88 0.84 1gvfB1 GLN 32 H -0.13 0.52 -0.16 -0.55 8.47 8.15 1gvfB1 GLN 32 HA -0.47 0.06 0.29 -0.75 4.36 3.49 1gvfB1 GLN 32 HB2 -0.03 0.03 0.08 -0.04 2.15 2.19 1gvfB1 GLN 32 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1gvfB1 GLN 32 HG2 0.04 -0.01 -0.14 -0.04 2.40 2.25 1gvfB1 GLN 32 HG3 0.07 0.03 0.03 -0.04 2.39 2.48 1gvfB1 GLN 32 HE21 0.09 -0.01 -0.04 -0.04 6.97 6.97 1gvfB1 GLN 32 HE22 0.08 0.01 -0.06 -0.04 7.69 7.67 1gvfB1 ALA 33 H -0.04 0.47 -0.21 -0.55 8.40 8.07 1gvfB1 ALA 33 HA -0.04 0.02 0.36 -0.75 4.34 3.93 1gvfB1 ALA 33 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 1gvfB1 ILE 34 H -0.13 0.37 -0.22 -0.55 8.25 7.72 1gvfB1 ILE 34 HA -0.22 -0.01 0.43 -0.75 4.18 3.63 1gvfB1 ILE 34 HB -0.12 0.14 0.16 -0.04 1.89 2.02 1gvfB1 ILE 34 HG12 -0.61 -0.05 -0.00 -0.04 1.49 0.79 1gvfB1 ILE 34 HG13 -0.22 -0.05 0.02 -0.04 1.21 0.93 1gvfB1 ILE 34 HG23 -0.02 0.00 -0.17 -0.04 0.93 0.69 1gvfB1 ILE 34 HD13 -0.02 -0.00 -0.08 -0.04 0.88 0.73 1gvfB1 LEU 35 H -0.25 0.54 -0.11 -0.55 8.37 8.00 1gvfB1 LEU 35 HA -0.28 0.05 0.38 -0.75 4.35 3.75 1gvfB1 LEU 35 HB2 -0.61 0.03 0.06 -0.04 1.64 1.08 1gvfB1 LEU 35 HB3 -1.17 0.04 -0.01 -0.04 1.64 0.46 1gvfB1 LEU 35 HG -0.31 0.11 -0.01 -0.04 1.64 1.39 1gvfB1 LEU 35 HD13 -0.35 -0.01 -0.12 -0.04 0.93 0.41 1gvfB1 LEU 35 HD23 -0.18 0.00 -0.12 -0.04 0.89 0.55 1gvfB1 GLU 36 H -0.15 0.58 -0.19 -0.55 8.60 8.29 1gvfB1 GLU 36 HA 0.05 0.04 0.43 -0.75 4.29 4.06 1gvfB1 GLU 36 HB2 -0.03 0.10 0.15 -0.04 2.09 2.27 1gvfB1 GLU 36 HB3 0.02 -0.05 0.01 -0.04 1.99 1.93 1gvfB1 GLU 36 HG2 0.13 -0.02 0.02 -0.04 2.34 2.42 1gvfB1 GLU 36 HG3 0.06 0.16 0.04 -0.04 2.34 2.56 1gvfB1 VAL 37 H -0.09 0.37 -0.22 -0.55 8.24 7.75 1gvfB1 VAL 37 HA -0.03 0.04 0.40 -0.75 4.13 3.79 1gvfB1 VAL 37 HB -0.08 0.09 0.10 -0.04 2.12 2.19 1gvfB1 VAL 37 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.76 1gvfB1 VAL 37 HG23 -0.06 0.06 0.09 -0.04 0.95 0.99 1gvfB1 CYS 38 H -0.09 0.59 0.00 -0.55 8.50 8.45 1gvfB1 CYS 38 HA -0.01 -0.02 0.31 -0.75 4.58 4.11 1gvfB1 CYS 38 HB2 -0.09 -0.02 0.03 -0.04 2.97 2.85 1gvfB1 CYS 38 HB3 -0.02 0.33 0.01 -0.04 2.97 3.25 1gvfB1 SER 39 H -0.10 0.57 -0.29 -0.55 8.46 8.10 1gvfB1 SER 39 HA 0.01 0.07 0.51 -0.75 4.49 4.33 1gvfB1 SER 39 HB2 -0.04 0.07 0.12 -0.04 3.95 4.06 1gvfB1 SER 39 HB3 0.09 0.04 0.15 -0.04 3.93 4.16 1gvfB1 GLU 40 H 0.01 0.43 -0.08 -0.55 8.60 8.41 1gvfB1 GLU 40 HA 0.02 0.07 0.39 -0.75 4.29 4.02 1gvfB1 GLU 40 HB2 0.01 -0.07 0.05 -0.04 2.09 2.04 1gvfB1 GLU 40 HB3 0.02 -0.04 0.13 -0.04 1.99 2.05 1gvfB1 GLU 40 HG2 0.00 0.22 0.25 -0.04 2.34 2.77 1gvfB1 GLU 40 HG3 -0.00 0.27 0.20 -0.04 2.34 2.76 1gvfB1 MET 41 H -0.00 0.56 -0.19 -0.55 8.47 8.29 1gvfB1 MET 41 HA -0.00 0.15 0.82 -0.75 4.52 4.73 1gvfB1 MET 41 HB2 -0.00 0.04 0.01 -0.04 2.15 2.16 1gvfB1 MET 41 HB3 -0.00 -0.08 0.10 -0.04 2.03 2.00 1gvfB1 MET 41 HG2 -0.00 -0.00 -0.06 -0.04 2.63 2.53 1gvfB1 MET 41 HG3 -0.00 0.09 -0.01 -0.04 2.56 2.59 1gvfB1 MET 41 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1gvfB1 ARG 42 H -0.00 0.36 -0.42 -0.55 8.46 7.85 1gvfB1 ARG 42 HA -0.00 0.11 0.35 -0.75 4.34 4.04 1gvfB1 ARG 42 HB2 -0.02 -0.01 -0.02 -0.04 1.90 1.81 1gvfB1 ARG 42 HB3 -0.01 -0.07 0.23 -0.04 1.80 1.90 1gvfB1 ARG 42 HG2 0.01 0.04 0.07 -0.04 1.67 1.74 1gvfB1 ARG 42 HG3 0.00 0.10 -0.11 -0.04 1.67 1.63 1gvfB1 ARG 42 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 1gvfB1 ARG 42 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1gvfB1 SER 43 H -0.01 0.44 -0.01 -0.55 8.46 8.34 1gvfB1 SER 43 HA -0.04 0.35 0.93 -0.75 4.49 4.98 1gvfB1 SER 43 HB2 -0.00 -0.08 -0.25 -0.04 3.95 3.58 1gvfB1 SER 43 HB3 0.02 -0.15 -0.01 -0.04 3.93 3.75 1gvfB1 PRO 44 HA 0.03 0.08 0.54 -0.51 4.44 4.57 1gvfB1 PRO 44 HB2 0.07 -0.04 -0.06 -0.04 2.28 2.21 1gvfB1 PRO 44 HB3 0.06 0.03 0.03 -0.04 2.02 2.10 1gvfB1 PRO 44 HG2 0.12 -0.01 -0.01 -0.04 2.03 2.09 1gvfB1 PRO 44 HG3 0.16 0.09 -0.04 -0.04 2.03 2.20 1gvfB1 PRO 44 HD2 -0.06 0.35 0.30 -0.04 3.68 4.22 1gvfB1 PRO 44 HD3 -0.04 0.09 0.02 -0.04 3.65 3.68 1gvfB1 VAL 45 H 0.03 0.28 0.20 -0.55 8.24 8.20 1gvfB1 VAL 45 HA 0.00 0.23 0.68 -0.75 4.13 4.29 1gvfB1 VAL 45 HB 0.08 0.14 -0.38 -0.04 2.12 1.92 1gvfB1 VAL 45 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.73 1gvfB1 VAL 45 HG23 0.21 -0.01 -0.07 -0.04 0.95 1.04 1gvfB1 ILE 46 H -0.07 0.63 0.31 -0.55 8.25 8.58 1gvfB1 ILE 46 HA 0.00 0.26 0.80 -0.75 4.18 4.49 1gvfB1 ILE 46 HB -0.12 -0.04 0.01 -0.04 1.89 1.70 1gvfB1 ILE 46 HG12 -0.06 0.01 -0.10 -0.04 1.49 1.31 1gvfB1 ILE 46 HG13 -0.05 0.05 -0.46 -0.04 1.21 0.71 1gvfB1 ILE 46 HG23 -0.13 -0.02 -0.30 -0.04 0.93 0.44 1gvfB1 ILE 46 HD13 -0.14 -0.01 -0.20 -0.04 0.88 0.49 1gvfB1 LEU 47 H 0.05 0.72 0.26 -0.55 8.37 8.85 1gvfB1 LEU 47 HA 0.09 0.18 0.90 -0.75 4.35 4.77 1gvfB1 LEU 47 HB2 0.07 0.00 0.14 -0.04 1.64 1.81 1gvfB1 LEU 47 HB3 0.07 -0.07 0.02 -0.04 1.64 1.61 1gvfB1 LEU 47 HG 0.04 0.06 -0.16 -0.04 1.64 1.54 1gvfB1 LEU 47 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.80 1gvfB1 LEU 47 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 1gvfB1 ALA 48 H 0.07 0.67 0.29 -0.55 8.40 8.89 1gvfB1 ALA 48 HA 0.16 0.31 1.05 -0.75 4.34 5.10 1gvfB1 ALA 48 HB3 0.12 -0.04 -0.25 -0.04 1.41 1.20 1gvfB1 GLY 49 H 0.10 0.63 0.41 -0.55 8.43 9.02 1gvfB1 GLY 49 HA2 -0.28 0.13 0.92 -0.51 4.01 4.26 1gvfB1 GLY 49 HA3 -0.52 0.07 0.35 -0.51 4.01 3.39 1gvfB1 THR 50 H -0.28 0.07 0.20 -0.55 8.28 7.71 1gvfB1 THR 50 HA 0.13 0.52 0.86 -0.75 4.39 5.15 1gvfB1 THR 50 HB -0.00 0.14 0.16 -0.04 4.32 4.57 1gvfB1 THR 50 HG23 0.04 0.00 -0.10 -0.04 1.22 1.11 1gvfB1 PRO 51 HA 0.02 0.08 0.48 -0.51 4.44 4.51 1gvfB1 PRO 51 HB2 -0.10 0.02 0.08 -0.04 2.28 2.24 1gvfB1 PRO 51 HB3 -0.15 0.03 0.10 -0.04 2.02 1.96 1gvfB1 PRO 51 HG2 -0.26 0.13 0.17 -0.04 2.03 2.03 1gvfB1 PRO 51 HG3 -1.10 -0.03 0.09 -0.04 2.03 0.95 1gvfB1 PRO 51 HD2 -0.08 0.05 0.22 -0.04 3.68 3.83 1gvfB1 PRO 51 HD3 -0.12 0.49 0.13 -0.04 3.65 4.11 1gvfB1 GLY 52 H -0.06 0.13 -0.19 -0.55 8.43 7.75 1gvfB1 GLY 52 HA2 -0.01 0.13 0.35 -0.51 4.01 3.98 1gvfB1 GLY 52 HA3 -0.03 0.06 0.25 -0.51 4.01 3.77 1gvfB1 THR 53 H -0.16 0.01 -0.18 -0.55 8.28 7.40 1gvfB1 THR 53 HA -0.08 0.04 0.47 -0.75 4.39 4.07 1gvfB1 THR 53 HB -0.88 0.20 0.16 -0.04 4.32 3.76 1gvfB1 THR 53 HG23 -0.37 0.03 0.04 -0.04 1.22 0.88 1gvfB1 PHE 54 H -0.14 0.35 -0.29 -0.55 8.34 7.71 1gvfB1 PHE 54 HA 0.06 0.38 0.27 -0.75 4.62 4.57 1gvfB1 PHE 54 HB2 0.07 0.08 0.06 -0.04 3.15 3.32 1gvfB1 PHE 54 HB3 0.06 -0.22 0.13 -0.04 3.06 2.98 1gvfB1 PHE 54 HD2 0.15 0.12 -0.17 -0.04 7.28 7.34 1gvfB1 PHE 54 HE2 0.08 0.03 -0.12 -0.04 7.38 7.32 1gvfB1 PHE 54 HZ 0.04 0.04 -0.08 -0.04 7.32 7.27 1gvfB1 LYS 55 H 0.09 0.29 -0.49 -0.55 8.42 7.76 1gvfB1 LYS 55 HA 0.09 0.08 0.72 -0.75 4.32 4.45 1gvfB1 LYS 55 HB2 0.06 0.12 0.09 -0.04 1.87 2.10 1gvfB1 LYS 55 HB3 0.06 -0.03 0.08 -0.04 1.79 1.86 1gvfB1 LYS 55 HG2 0.05 -0.03 -0.01 -0.04 1.46 1.44 1gvfB1 LYS 55 HG3 0.05 0.18 -0.02 -0.04 1.46 1.63 1gvfB1 LYS 55 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 1gvfB1 LYS 55 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 1gvfB1 LYS 55 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1gvfB1 LYS 55 HE3 0.01 -0.07 -0.14 -0.04 2.99 2.75 1gvfB1 HIS 56 H 0.16 0.42 -0.25 -0.55 8.41 8.20 1gvfB1 HIS 56 HA 0.04 0.10 0.74 -0.75 4.63 4.75 1gvfB1 HIS 56 HB2 0.03 -0.05 0.11 -0.04 3.26 3.31 1gvfB1 HIS 56 HB3 0.04 0.12 0.28 -0.04 3.20 3.60 1gvfB1 HIS 56 HD2 0.02 0.02 0.04 -0.04 6.97 7.00 1gvfB1 HIS 56 HE1 0.01 -0.09 -0.03 -0.04 7.75 7.60 1gvfB1 ILE 57 H 0.12 0.40 0.15 -0.55 8.25 8.38 1gvfB1 ILE 57 HA -0.06 0.12 0.83 -0.75 4.18 4.32 1gvfB1 ILE 57 HB 0.08 0.00 0.16 -0.04 1.89 2.08 1gvfB1 ILE 57 HG12 -0.44 -0.02 -0.10 -0.04 1.49 0.89 1gvfB1 ILE 57 HG13 -0.04 0.00 0.10 -0.04 1.21 1.22 1gvfB1 ILE 57 HG23 0.04 0.00 -0.09 -0.04 0.93 0.84 1gvfB1 ILE 57 HD13 -0.25 0.04 0.02 -0.04 0.88 0.65 1gvfB1 ALA 58 H 0.04 0.12 0.05 -0.55 8.40 8.07 1gvfB1 ALA 58 HA 0.14 0.39 0.37 -0.75 4.34 4.48 1gvfB1 ALA 58 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 1gvfB1 LEU 59 H -0.08 0.22 0.19 -0.55 8.37 8.16 1gvfB1 LEU 59 HA -0.34 0.07 0.39 -0.75 4.35 3.72 1gvfB1 LEU 59 HB2 -0.95 0.01 0.12 -0.04 1.64 0.79 1gvfB1 LEU 59 HB3 -0.27 0.01 0.11 -0.04 1.64 1.44 1gvfB1 LEU 59 HG -0.44 0.00 -0.02 -0.04 1.64 1.15 1gvfB1 LEU 59 HD13 -0.16 0.03 -0.22 -0.04 0.93 0.54 1gvfB1 LEU 59 HD23 -0.46 -0.02 -0.03 -0.04 0.89 0.34 1gvfB1 GLU 60 H -0.04 0.09 -0.21 -0.55 8.60 7.89 1gvfB1 GLU 60 HA 0.01 0.18 0.34 -0.75 4.29 4.06 1gvfB1 GLU 60 HB2 0.00 -0.08 0.06 -0.04 2.09 2.04 1gvfB1 GLU 60 HB3 0.01 0.07 0.00 -0.04 1.99 2.03 1gvfB1 GLU 60 HG2 -0.02 0.05 0.03 -0.04 2.34 2.35 1gvfB1 GLU 60 HG3 -0.05 0.11 0.05 -0.04 2.34 2.41 1gvfB1 GLU 61 H 0.04 0.18 -0.36 -0.55 8.60 7.92 1gvfB1 GLU 61 HA 0.05 0.10 0.51 -0.75 4.29 4.20 1gvfB1 GLU 61 HB2 0.05 0.07 0.05 -0.04 2.09 2.22 1gvfB1 GLU 61 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.94 1gvfB1 GLU 61 HG2 0.02 0.02 0.02 -0.04 2.34 2.35 1gvfB1 GLU 61 HG3 0.02 0.04 -0.01 -0.04 2.34 2.36 1gvfB1 ILE 62 H 0.11 0.50 -0.11 -0.55 8.25 8.20 1gvfB1 ILE 62 HA 0.12 -0.02 0.43 -0.75 4.18 3.96 1gvfB1 ILE 62 HB 0.22 0.05 0.03 -0.04 1.89 2.15 1gvfB1 ILE 62 HG12 0.21 0.13 -0.18 -0.04 1.49 1.61 1gvfB1 ILE 62 HG13 0.41 0.02 -0.17 -0.04 1.21 1.42 1gvfB1 ILE 62 HG23 0.24 -0.01 -0.21 -0.04 0.93 0.90 1gvfB1 ILE 62 HD13 0.14 -0.01 -0.24 -0.04 0.88 0.73 1gvfB1 TYR 63 H 0.16 0.79 -0.17 -0.55 8.29 8.52 1gvfB1 TYR 63 HA 0.03 -0.01 0.36 -0.75 4.56 4.19 1gvfB1 TYR 63 HB2 -0.04 -0.05 -0.00 -0.04 3.06 2.93 1gvfB1 TYR 63 HB3 -0.02 0.09 0.11 -0.04 2.98 3.12 1gvfB1 TYR 63 HD2 0.00 -0.07 -0.17 -0.04 7.15 6.87 1gvfB1 TYR 63 HE2 0.01 0.08 -0.05 -0.04 6.85 6.85 1gvfB1 ALA 64 H 0.15 0.45 -0.20 -0.55 8.40 8.26 1gvfB1 ALA 64 HA 0.01 0.05 0.45 -0.75 4.34 4.10 1gvfB1 ALA 64 HB3 0.06 0.02 0.13 -0.04 1.41 1.58 1gvfB1 LEU 65 H 0.04 0.55 -0.16 -0.55 8.37 8.25 1gvfB1 LEU 65 HA -0.06 0.01 0.46 -0.75 4.35 4.01 1gvfB1 LEU 65 HB2 0.11 0.14 0.14 -0.04 1.64 1.98 1gvfB1 LEU 65 HB3 0.23 -0.06 -0.11 -0.04 1.64 1.66 1gvfB1 LEU 65 HG 0.04 0.09 0.03 -0.04 1.64 1.77 1gvfB1 LEU 65 HD13 0.11 -0.04 -0.13 -0.04 0.93 0.83 1gvfB1 LEU 65 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1gvfB1 CYS 66 H 0.02 0.60 -0.17 -0.55 8.50 8.41 1gvfB1 CYS 66 HA 0.16 -0.02 0.43 -0.75 4.58 4.40 1gvfB1 CYS 66 HB2 -0.09 0.11 0.11 -0.04 2.97 3.06 1gvfB1 CYS 66 HB3 -0.01 0.01 -0.05 -0.04 2.97 2.88 1gvfB1 SER 67 H -0.25 0.66 -0.11 -0.55 8.46 8.22 1gvfB1 SER 67 HA -0.13 0.11 0.42 -0.75 4.49 4.12 1gvfB1 SER 67 HB2 -0.56 0.04 0.09 -0.04 3.95 3.48 1gvfB1 SER 67 HB3 -0.17 0.03 0.16 -0.04 3.93 3.91 1gvfB1 ALA 68 H -0.08 0.51 -0.14 -0.55 8.40 8.14 1gvfB1 ALA 68 HA -0.05 0.04 0.50 -0.75 4.34 4.07 1gvfB1 ALA 68 HB3 -0.15 -0.01 0.11 -0.04 1.41 1.33 1gvfB1 TYR 69 H 0.04 0.71 -0.07 -0.55 8.29 8.43 1gvfB1 TYR 69 HA 0.11 -0.05 0.40 -0.75 4.56 4.27 1gvfB1 TYR 69 HB2 0.05 0.10 0.14 -0.04 3.06 3.30 1gvfB1 TYR 69 HB3 0.14 -0.01 -0.04 -0.04 2.98 3.03 1gvfB1 TYR 69 HD2 0.17 0.04 -0.11 -0.04 7.15 7.21 1gvfB1 TYR 69 HE2 0.08 -0.07 -0.02 -0.04 6.85 6.81 1gvfB1 SER 70 H 0.10 0.52 -0.34 -0.55 8.46 8.20 1gvfB1 SER 70 HA 0.12 0.08 0.44 -0.75 4.49 4.38 1gvfB1 SER 70 HB2 0.03 -0.09 0.15 -0.04 3.95 4.00 1gvfB1 SER 70 HB3 0.02 0.12 0.18 -0.04 3.93 4.21 1gvfB1 THR 71 H 0.04 0.38 -0.16 -0.55 8.28 7.99 1gvfB1 THR 71 HA 0.03 0.06 0.55 -0.75 4.39 4.27 1gvfB1 THR 71 HB -0.01 0.08 0.19 -0.04 4.32 4.55 1gvfB1 THR 71 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 1gvfB1 THR 72 H 0.03 0.55 -0.03 -0.55 8.28 8.29 1gvfB1 THR 72 HA -0.07 -0.02 0.38 -0.75 4.39 3.92 1gvfB1 THR 72 HB 0.11 0.06 0.15 -0.04 4.32 4.60 1gvfB1 THR 72 HG23 -0.30 -0.03 -0.11 -0.04 1.22 0.74 1gvfB1 TYR 73 H 0.23 0.64 -0.20 -0.55 8.29 8.40 1gvfB1 TYR 73 HA 0.03 0.08 0.69 -0.75 4.56 4.61 1gvfB1 TYR 73 HB2 0.05 0.16 0.04 -0.04 3.06 3.27 1gvfB1 TYR 73 HB3 0.03 -0.01 0.04 -0.04 2.98 2.99 1gvfB1 TYR 73 HD2 0.09 0.10 0.01 -0.04 7.15 7.32 1gvfB1 TYR 73 HE2 0.06 -0.06 -0.07 -0.04 6.85 6.73 1gvfB1 ASN 74 H 0.07 0.27 -0.53 -0.55 8.53 7.80 1gvfB1 ASN 74 HA 0.04 0.02 0.35 -0.75 4.76 4.42 1gvfB1 ASN 74 HB2 0.02 0.00 -0.11 -0.04 2.88 2.75 1gvfB1 ASN 74 HB3 0.04 0.08 0.06 -0.04 2.79 2.93 1gvfB1 ASN 74 HD21 0.02 -0.07 0.04 -0.04 7.03 6.97 1gvfB1 ASN 74 HD22 0.02 -0.01 0.06 -0.04 7.74 7.77 1gvfB1 MET 75 H 0.09 0.53 -0.01 -0.55 8.47 8.54 1gvfB1 MET 75 HA 0.05 0.13 0.80 -0.75 4.52 4.74 1gvfB1 MET 75 HB2 0.08 -0.11 -0.14 -0.04 2.15 1.94 1gvfB1 MET 75 HB3 0.04 0.06 -0.08 -0.04 2.03 2.01 1gvfB1 MET 75 HG2 0.09 0.33 -0.52 -0.04 2.63 2.48 1gvfB1 MET 75 HG3 0.06 -0.11 -0.11 -0.04 2.56 2.36 1gvfB1 MET 75 HE3 0.03 -0.02 0.02 -0.04 2.10 2.09 1gvfB1 PRO 76 HA 0.03 0.31 0.62 -0.51 4.44 4.90 1gvfB1 PRO 76 HB2 0.04 -0.06 -0.07 -0.04 2.28 2.15 1gvfB1 PRO 76 HB3 0.04 -0.01 -0.03 -0.04 2.02 1.98 1gvfB1 PRO 76 HG2 0.03 -0.02 0.04 -0.04 2.03 2.04 1gvfB1 PRO 76 HG3 0.03 0.04 0.02 -0.04 2.03 2.08 1gvfB1 PRO 76 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 1gvfB1 PRO 76 HD3 0.03 0.16 0.11 -0.04 3.65 3.92 1gvfB1 LEU 77 H 0.03 0.73 0.42 -0.55 8.37 9.01 1gvfB1 LEU 77 HA 0.03 0.20 1.00 -0.75 4.35 4.83 1gvfB1 LEU 77 HB2 0.02 0.03 0.06 -0.04 1.64 1.71 1gvfB1 LEU 77 HB3 0.03 -0.13 -0.10 -0.04 1.64 1.40 1gvfB1 LEU 77 HG 0.05 0.24 -0.22 -0.04 1.64 1.67 1gvfB1 LEU 77 HD13 0.05 0.00 -0.10 -0.04 0.93 0.83 1gvfB1 LEU 77 HD23 -0.00 0.03 -0.11 -0.04 0.89 0.76 1gvfB1 ALA 78 H 0.03 0.27 0.14 -0.55 8.40 8.30 1gvfB1 ALA 78 HA 0.05 0.27 1.04 -0.75 4.34 4.95 1gvfB1 ALA 78 HB3 0.03 0.01 -0.02 -0.04 1.41 1.39 1gvfB1 LEU 79 H 0.08 0.24 0.18 -0.55 8.37 8.32 1gvfB1 LEU 79 HA 0.11 0.24 0.84 -0.75 4.35 4.78 1gvfB1 LEU 79 HB2 0.08 0.03 0.01 -0.04 1.64 1.71 1gvfB1 LEU 79 HB3 0.11 -0.01 0.11 -0.04 1.64 1.82 1gvfB1 LEU 79 HG 0.13 -0.04 -0.20 -0.04 1.64 1.49 1gvfB1 LEU 79 HD13 0.18 0.03 -0.09 -0.04 0.93 1.01 1gvfB1 LEU 79 HD23 0.15 0.00 -0.14 -0.04 0.89 0.87 1gvfB1 HIS 80 H 0.18 0.49 0.35 -0.55 8.41 8.88 1gvfB1 HIS 80 HA 0.02 0.37 0.96 -0.75 4.63 5.22 1gvfB1 HIS 80 HB2 0.01 0.07 -0.39 -0.04 3.26 2.91 1gvfB1 HIS 80 HB3 0.02 -0.02 -0.17 -0.04 3.20 2.99 1gvfB1 HIS 80 HD2 -0.01 -0.11 -0.37 -0.04 6.97 6.43 1gvfB1 HIS 80 HE1 0.00 0.03 -0.44 -0.04 7.75 7.29 1gvfB1 LEU 81 H -0.28 0.59 0.28 -0.55 8.37 8.41 1gvfB1 LEU 81 HA -0.11 0.18 0.82 -0.75 4.35 4.49 1gvfB1 LEU 81 HB2 -0.43 -0.16 0.30 -0.04 1.64 1.31 1gvfB1 LEU 81 HB3 -1.44 -0.01 0.06 -0.04 1.64 0.21 1gvfB1 LEU 81 HG -0.19 0.17 0.06 -0.04 1.64 1.64 1gvfB1 LEU 81 HD13 -0.25 -0.01 -0.05 -0.04 0.93 0.58 1gvfB1 LEU 81 HD23 -0.18 0.00 -0.09 -0.04 0.89 0.57 1gvfB1 ASP 82 H 0.04 0.66 0.24 -0.55 8.40 8.80 1gvfB1 ASP 82 HA -0.09 0.04 0.61 -0.75 4.63 4.44 1gvfB1 ASP 82 HB2 0.11 0.02 -0.15 -0.04 2.71 2.65 1gvfB1 ASP 82 HB3 0.10 -0.05 -0.22 -0.04 2.70 2.50 1gvfB1 HIS 83 H -0.16 0.13 0.09 -0.55 8.41 7.93 1gvfB1 HIS 83 HA 0.09 0.04 0.28 -0.75 4.63 4.28 1gvfB1 HIS 83 HB2 0.06 0.01 -0.10 -0.04 3.26 3.18 1gvfB1 HIS 83 HB3 0.04 0.03 0.16 -0.04 3.20 3.39 1gvfB1 HIS 83 HD2 0.13 -0.04 -0.15 -0.04 6.97 6.86 1gvfB1 HIS 83 HE1 -0.12 0.04 -0.06 -0.04 7.75 7.57 1gvfB1 HIS 84 H 0.23 0.36 -0.20 -0.55 8.41 8.25 1gvfB1 HIS 84 HA 0.05 0.08 0.81 -0.75 4.63 4.82 1gvfB1 HIS 84 HB2 -0.00 0.22 0.07 -0.04 3.26 3.52 1gvfB1 HIS 84 HB3 0.01 -0.13 0.07 -0.04 3.20 3.11 1gvfB1 HIS 84 HD2 0.04 -0.05 -0.07 -0.04 6.97 6.85 1gvfB1 HIS 84 HE1 0.24 0.08 -0.20 -0.04 7.75 7.82 1gvfB1 GLU 85 H 0.04 -0.01 0.22 -0.55 8.60 8.30 1gvfB1 GLU 85 HA 0.05 0.26 0.94 -0.75 4.29 4.80 1gvfB1 GLU 85 HB2 0.01 -0.05 0.05 -0.04 2.09 2.06 1gvfB1 GLU 85 HB3 0.04 0.03 0.07 -0.04 1.99 2.09 1gvfB1 GLU 85 HG2 -0.02 0.10 -0.11 -0.04 2.34 2.27 1gvfB1 GLU 85 HG3 -0.01 0.04 -0.18 -0.04 2.34 2.15 1gvfB1 SER 86 H 0.04 0.05 0.19 -0.55 8.46 8.19 1gvfB1 SER 86 HA -0.00 0.35 0.92 -0.75 4.49 5.00 1gvfB1 SER 86 HB2 -0.02 0.00 0.14 -0.04 3.95 4.04 1gvfB1 SER 86 HB3 0.01 0.14 -0.13 -0.04 3.93 3.90 1gvfB1 LEU 87 H -0.04 0.26 0.15 -0.55 8.37 8.19 1gvfB1 LEU 87 HA -0.08 0.13 0.39 -0.75 4.35 4.04 1gvfB1 LEU 87 HB2 -0.07 0.10 0.06 -0.04 1.64 1.68 1gvfB1 LEU 87 HB3 -0.08 -0.02 0.13 -0.04 1.64 1.63 1gvfB1 LEU 87 HG -0.22 -0.03 -0.32 -0.04 1.64 1.03 1gvfB1 LEU 87 HD13 -0.19 0.01 -0.07 -0.04 0.93 0.64 1gvfB1 LEU 87 HD23 -0.09 0.02 -0.04 -0.04 0.89 0.74 1gvfB1 ASP 88 H -0.06 0.11 -0.06 -0.55 8.40 7.84 1gvfB1 ASP 88 HA -0.12 0.16 0.29 -0.75 4.63 4.21 1gvfB1 ASP 88 HB2 -0.04 -0.06 0.05 -0.04 2.71 2.62 1gvfB1 ASP 88 HB3 -0.04 0.07 -0.04 -0.04 2.70 2.65 1gvfB1 ASP 89 H -0.02 0.03 -0.29 -0.55 8.40 7.57 1gvfB1 ASP 89 HA -0.01 0.11 0.51 -0.75 4.63 4.49 1gvfB1 ASP 89 HB2 0.01 0.00 0.07 -0.04 2.71 2.76 1gvfB1 ASP 89 HB3 0.05 -0.02 0.12 -0.04 2.70 2.80 1gvfB1 ILE 90 H -0.01 0.45 -0.05 -0.55 8.25 8.09 1gvfB1 ILE 90 HA -0.01 -0.00 0.47 -0.75 4.18 3.88 1gvfB1 ILE 90 HB -0.03 0.07 0.10 -0.04 1.89 1.99 1gvfB1 ILE 90 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 1gvfB1 ILE 90 HG13 0.09 -0.08 0.03 -0.04 1.21 1.22 1gvfB1 ILE 90 HG23 0.03 0.02 -0.19 -0.04 0.93 0.75 1gvfB1 ILE 90 HD13 0.04 -0.00 -0.25 -0.04 0.88 0.63 1gvfB1 ARG 91 H -0.23 0.65 -0.14 -0.55 8.46 8.19 1gvfB1 ARG 91 HA -0.57 0.07 0.37 -0.75 4.34 3.45 1gvfB1 ARG 91 HB2 -0.83 0.00 0.08 -0.04 1.90 1.11 1gvfB1 ARG 91 HB3 -0.30 0.00 0.14 -0.04 1.80 1.60 1gvfB1 ARG 91 HG2 -0.06 -0.00 -0.19 -0.04 1.67 1.38 1gvfB1 ARG 91 HG3 -0.79 0.02 -0.01 -0.04 1.67 0.85 1gvfB1 ARG 91 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.14 1gvfB1 ARG 91 HD3 -0.54 0.00 -0.03 -0.04 3.22 2.61 1gvfB1 ARG 92 H -0.08 0.39 -0.16 -0.55 8.46 8.06 1gvfB1 ARG 92 HA 0.08 0.07 0.48 -0.75 4.34 4.22 1gvfB1 ARG 92 HB2 -0.02 0.07 0.17 -0.04 1.90 2.07 1gvfB1 ARG 92 HB3 -0.01 -0.05 -0.00 -0.04 1.80 1.70 1gvfB1 ARG 92 HG2 0.02 0.00 0.05 -0.04 1.67 1.70 1gvfB1 ARG 92 HG3 -0.01 0.10 0.09 -0.04 1.67 1.81 1gvfB1 ARG 92 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1gvfB1 ARG 92 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.17 1gvfB1 LYS 93 H -0.05 0.46 -0.20 -0.55 8.42 8.08 1gvfB1 LYS 93 HA -0.10 0.03 0.51 -0.75 4.32 4.00 1gvfB1 LYS 93 HB2 -0.08 0.08 0.12 -0.04 1.87 1.96 1gvfB1 LYS 93 HB3 -0.16 -0.05 0.02 -0.04 1.79 1.56 1gvfB1 LYS 93 HG2 -0.14 -0.09 -0.00 -0.04 1.46 1.19 1gvfB1 LYS 93 HG3 -0.03 0.10 0.03 -0.04 1.46 1.51 1gvfB1 LYS 93 HD2 0.14 -0.01 -0.11 -0.04 1.69 1.67 1gvfB1 LYS 93 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.52 1gvfB1 LYS 93 HE2 -0.06 -0.06 -0.00 -0.04 2.99 2.82 1gvfB1 LYS 93 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 1gvfB1 VAL 94 H -0.03 0.63 -0.05 -0.55 8.24 8.24 1gvfB1 VAL 94 HA -0.03 0.16 0.63 -0.75 4.13 4.13 1gvfB1 VAL 94 HB 0.17 0.02 0.10 -0.04 2.12 2.36 1gvfB1 VAL 94 HG13 -0.11 0.05 -0.11 -0.04 0.97 0.76 1gvfB1 VAL 94 HG23 0.05 0.01 -0.09 -0.04 0.95 0.88 1gvfB1 HIS 95 H -0.06 0.58 -0.08 -0.55 8.41 8.31 1gvfB1 HIS 95 HA 0.01 0.08 0.48 -0.75 4.63 4.45 1gvfB1 HIS 95 HB2 -0.00 0.04 0.18 -0.04 3.26 3.44 1gvfB1 HIS 95 HB3 -0.01 -0.06 0.04 -0.04 3.20 3.14 1gvfB1 HIS 95 HD2 -0.00 -0.10 -0.15 -0.04 6.97 6.68 1gvfB1 HIS 95 HE1 0.24 0.01 -0.03 -0.04 7.75 7.92 1gvfB1 ALA 96 H -0.03 0.26 -0.44 -0.55 8.40 7.64 1gvfB1 ALA 96 HA -0.14 0.03 0.48 -0.75 4.34 3.95 1gvfB1 ALA 96 HB3 -0.14 -0.02 0.09 -0.04 1.41 1.29 1gvfB1 GLY 97 H -0.13 0.39 -0.49 -0.55 8.43 7.65 1gvfB1 GLY 97 HA2 -0.15 0.07 0.16 -0.51 4.01 3.59 1gvfB1 GLY 97 HA3 -0.77 0.09 0.77 -0.51 4.01 3.59 1gvfB1 VAL 98 H -0.09 0.31 0.13 -0.55 8.24 8.05 1gvfB1 VAL 98 HA 0.12 0.03 0.44 -0.75 4.13 3.97 1gvfB1 VAL 98 HB -0.05 0.00 -0.12 -0.04 2.12 1.91 1gvfB1 VAL 98 HG13 0.01 -0.05 -0.11 -0.04 0.97 0.77 1gvfB1 VAL 98 HG23 -0.01 0.00 -0.10 -0.04 0.95 0.80 1gvfB1 ARG 99 H 0.07 0.14 0.20 -0.55 8.46 8.31 1gvfB1 ARG 99 HA 0.01 0.22 0.81 -0.75 4.34 4.62 1gvfB1 ARG 99 HB2 0.05 0.03 -0.35 -0.04 1.90 1.59 1gvfB1 ARG 99 HB3 0.02 -0.01 0.13 -0.04 1.80 1.90 1gvfB1 ARG 99 HG2 0.06 0.14 -0.40 -0.04 1.67 1.43 1gvfB1 ARG 99 HG3 0.05 0.06 -0.09 -0.04 1.67 1.65 1gvfB1 ARG 99 HD2 -0.00 0.11 -0.05 -0.04 3.22 3.24 1gvfB1 ARG 99 HD3 -0.01 -0.02 -0.15 -0.04 3.22 3.00 1gvfB1 SER 100 H 0.05 0.23 0.16 -0.55 8.46 8.36 1gvfB1 SER 100 HA 0.08 0.16 0.68 -0.75 4.49 4.66 1gvfB1 SER 100 HB2 0.09 -0.03 0.02 -0.04 3.95 3.99 1gvfB1 SER 100 HB3 0.18 0.19 0.07 -0.04 3.93 4.34 1gvfB1 ALA 101 H 0.06 0.73 0.24 -0.55 8.40 8.88 1gvfB1 ALA 101 HA -0.24 -0.04 0.94 -0.75 4.34 4.25 1gvfB1 ALA 101 HB3 -0.06 0.03 -0.12 -0.04 1.41 1.22 1gvfB1 MET 102 H -0.27 0.69 0.29 -0.55 8.47 8.62 1gvfB1 MET 102 HA 0.05 0.34 1.00 -0.75 4.52 5.15 1gvfB1 MET 102 HB2 0.09 0.00 -0.02 -0.04 2.15 2.19 1gvfB1 MET 102 HB3 -0.07 -0.20 0.24 -0.04 2.03 1.96 1gvfB1 MET 102 HG2 0.03 0.14 -0.45 -0.04 2.63 2.30 1gvfB1 MET 102 HG3 0.09 0.02 -0.27 -0.04 2.56 2.36 1gvfB1 MET 102 HE3 -0.11 0.02 -0.20 -0.04 2.10 1.77 1gvfB1 ILE 103 H 0.04 0.59 0.17 -0.55 8.25 8.50 1gvfB1 ILE 103 HA 0.06 0.18 0.73 -0.75 4.18 4.39 1gvfB1 ILE 103 HB 0.02 -0.02 -0.09 -0.04 1.89 1.76 1gvfB1 ILE 103 HG12 0.01 0.04 -0.26 -0.04 1.49 1.24 1gvfB1 ILE 103 HG13 0.05 -0.08 -0.40 -0.04 1.21 0.74 1gvfB1 ILE 103 HG23 0.02 0.02 0.05 -0.04 0.93 0.98 1gvfB1 ILE 103 HD13 0.04 0.05 -0.31 -0.04 0.88 0.62 1gvfB1 ASP 104 H 0.07 0.85 0.13 -0.55 8.40 8.89 1gvfB1 ASP 104 HA 0.05 0.07 0.92 -0.75 4.63 4.92 1gvfB1 ASP 104 HB2 0.09 -0.08 -0.04 -0.04 2.71 2.64 1gvfB1 ASP 104 HB3 0.06 0.11 0.11 -0.04 2.70 2.94 1gvfB1 GLY 105 H 0.09 0.28 0.10 -0.55 8.43 8.36 1gvfB1 GLY 105 HA2 0.27 0.15 0.72 -0.51 4.01 4.64 1gvfB1 GLY 105 HA3 0.17 0.08 0.35 -0.51 4.01 4.11 1gvfB1 SER 106 H 0.01 0.05 -0.20 -0.55 8.46 7.78 1gvfB1 SER 106 HA 0.01 0.15 0.23 -0.75 4.49 4.12 1gvfB1 SER 106 HB2 -0.03 0.13 -0.19 -0.04 3.95 3.82 1gvfB1 SER 106 HB3 -0.03 0.01 -0.06 -0.04 3.93 3.80 1gvfB1 HIS 107 H -0.06 0.04 -0.41 -0.55 8.41 7.43 1gvfB1 HIS 107 HA -0.18 0.11 0.52 -0.75 4.63 4.32 1gvfB1 HIS 107 HB2 -0.62 0.00 -0.04 -0.04 3.26 2.56 1gvfB1 HIS 107 HB3 -0.42 0.01 0.03 -0.04 3.20 2.78 1gvfB1 HIS 107 HD2 -0.10 -0.02 -0.20 -0.04 6.97 6.60 1gvfB1 HIS 107 HE1 -0.06 -0.01 -0.02 -0.04 7.75 7.62 1gvfB1 PHE 108 H 0.11 0.48 -0.17 -0.55 8.34 8.21 1gvfB1 PHE 108 HA 0.03 0.16 0.70 -0.75 4.62 4.76 1gvfB1 PHE 108 HB2 0.02 0.10 0.03 -0.04 3.15 3.25 1gvfB1 PHE 108 HB3 0.02 -0.06 0.03 -0.04 3.06 3.00 1gvfB1 PHE 108 HD2 0.01 0.03 0.03 -0.04 7.28 7.32 1gvfB1 PHE 108 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 1gvfB1 PHE 108 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.28 1gvfB1 PRO 109 HA 0.11 0.14 0.49 -0.51 4.44 4.67 1gvfB1 PRO 109 HB2 0.11 -0.13 0.02 -0.04 2.28 2.24 1gvfB1 PRO 109 HB3 0.09 0.08 0.15 -0.04 2.02 2.30 1gvfB1 PRO 109 HG2 0.10 0.03 0.10 -0.04 2.03 2.22 1gvfB1 PRO 109 HG3 0.08 0.12 0.11 -0.04 2.03 2.30 1gvfB1 PRO 109 HD2 0.27 0.04 0.21 -0.04 3.68 4.16 1gvfB1 PRO 109 HD3 0.18 0.25 0.25 -0.04 3.65 4.30 1gvfB1 PHE 110 H 0.24 0.18 0.18 -0.55 8.34 8.39 1gvfB1 PHE 110 HA 0.09 0.12 0.30 -0.75 4.62 4.37 1gvfB1 PHE 110 HB2 0.03 0.05 0.18 -0.04 3.15 3.37 1gvfB1 PHE 110 HB3 0.04 -0.05 0.16 -0.04 3.06 3.18 1gvfB1 PHE 110 HD2 0.05 -0.02 -0.05 -0.04 7.28 7.22 1gvfB1 PHE 110 HE2 0.11 0.08 -0.03 -0.04 7.38 7.50 1gvfB1 PHE 110 HZ 0.13 0.04 -0.17 -0.04 7.32 7.28 1gvfB1 ALA 111 H 0.20 0.09 -0.12 -0.55 8.40 8.03 1gvfB1 ALA 111 HA -0.00 0.11 0.30 -0.75 4.34 4.00 1gvfB1 ALA 111 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 1gvfB1 GLU 112 H 0.04 0.11 -0.25 -0.55 8.60 7.96 1gvfB1 GLU 112 HA -0.08 0.07 0.45 -0.75 4.29 3.98 1gvfB1 GLU 112 HB2 0.05 0.08 0.08 -0.04 2.09 2.26 1gvfB1 GLU 112 HB3 -0.24 0.01 -0.06 -0.04 1.99 1.67 1gvfB1 GLU 112 HG2 -0.11 0.01 0.04 -0.04 2.34 2.23 1gvfB1 GLU 112 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.26 1gvfB1 ASN 113 H 0.04 0.63 -0.18 -0.55 8.53 8.48 1gvfB1 ASN 113 HA 0.07 -0.03 0.50 -0.75 4.76 4.55 1gvfB1 ASN 113 HB2 0.12 0.20 -0.06 -0.04 2.88 3.10 1gvfB1 ASN 113 HB3 0.02 0.04 0.08 -0.04 2.79 2.89 1gvfB1 ASN 113 HD21 -0.11 0.28 0.04 -0.04 7.03 7.20 1gvfB1 ASN 113 HD22 -0.03 -0.01 -0.04 -0.04 7.74 7.62 1gvfB1 VAL 114 H -0.19 0.77 0.01 -0.55 8.24 8.28 1gvfB1 VAL 114 HA -0.29 0.00 0.36 -0.75 4.13 3.45 1gvfB1 VAL 114 HB -0.23 0.06 0.13 -0.04 2.12 2.04 1gvfB1 VAL 114 HG13 -0.18 0.00 -0.18 -0.04 0.97 0.58 1gvfB1 VAL 114 HG23 -0.66 0.02 0.02 -0.04 0.95 0.29 1gvfB1 LYS 115 H -0.10 0.50 -0.23 -0.55 8.42 8.04 1gvfB1 LYS 115 HA -0.09 0.04 0.35 -0.75 4.32 3.87 1gvfB1 LYS 115 HB2 -0.06 0.03 0.12 -0.04 1.87 1.91 1gvfB1 LYS 115 HB3 -0.09 0.05 0.20 -0.04 1.79 1.91 1gvfB1 LYS 115 HG2 -0.08 -0.03 -0.20 -0.04 1.46 1.11 1gvfB1 LYS 115 HG3 -0.06 -0.00 0.04 -0.04 1.46 1.39 1gvfB1 LYS 115 HD2 -0.05 -0.00 -0.00 -0.04 1.69 1.60 1gvfB1 LYS 115 HD3 -0.08 -0.02 0.00 -0.04 1.68 1.55 1gvfB1 LYS 115 HE2 -0.05 0.00 -0.02 -0.04 2.99 2.89 1gvfB1 LYS 115 HE3 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1gvfB1 LEU 116 H -0.11 0.56 -0.08 -0.55 8.37 8.19 1gvfB1 LEU 116 HA -0.09 -0.04 0.48 -0.75 4.35 3.95 1gvfB1 LEU 116 HB2 -0.18 0.00 0.15 -0.04 1.64 1.57 1gvfB1 LEU 116 HB3 -0.08 0.14 0.22 -0.04 1.64 1.89 1gvfB1 LEU 116 HG -0.02 -0.02 -0.27 -0.04 1.64 1.28 1gvfB1 LEU 116 HD13 -0.06 -0.03 0.03 -0.04 0.93 0.83 1gvfB1 LEU 116 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.84 1gvfB1 VAL 117 H -0.07 0.71 -0.05 -0.55 8.24 8.28 1gvfB1 VAL 117 HA -0.04 -0.08 0.33 -0.75 4.13 3.58 1gvfB1 VAL 117 HB -0.20 0.12 0.10 -0.04 2.12 2.09 1gvfB1 VAL 117 HG13 -0.15 -0.00 -0.14 -0.04 0.97 0.64 1gvfB1 VAL 117 HG23 0.11 0.02 0.01 -0.04 0.95 1.06 1gvfB1 LYS 118 H -0.14 0.70 -0.11 -0.55 8.42 8.32 1gvfB1 LYS 118 HA -0.13 0.14 0.50 -0.75 4.32 4.08 1gvfB1 LYS 118 HB2 -0.14 0.06 0.14 -0.04 1.87 1.89 1gvfB1 LYS 118 HB3 -0.10 0.03 0.14 -0.04 1.79 1.82 1gvfB1 LYS 118 HG2 -0.07 -0.10 -0.10 -0.04 1.46 1.16 1gvfB1 LYS 118 HG3 -0.09 0.12 0.12 -0.04 1.46 1.56 1gvfB1 LYS 118 HD2 -0.08 0.06 0.02 -0.04 1.69 1.64 1gvfB1 LYS 118 HD3 -0.06 -0.09 -0.01 -0.04 1.68 1.48 1gvfB1 LYS 118 HE2 -0.05 0.15 0.05 -0.04 2.99 3.09 1gvfB1 LYS 118 HE3 -0.04 -0.07 0.01 -0.04 2.99 2.85 1gvfB1 SER 119 H -0.07 0.49 -0.20 -0.55 8.46 8.13 1gvfB1 SER 119 HA -0.03 0.03 0.47 -0.75 4.49 4.20 1gvfB1 SER 119 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.88 1gvfB1 SER 119 HB3 -0.05 0.10 0.17 -0.04 3.93 4.11 1gvfB1 VAL 120 H -0.05 0.46 -0.23 -0.55 8.24 7.87 1gvfB1 VAL 120 HA 0.04 -0.01 0.49 -0.75 4.13 3.89 1gvfB1 VAL 120 HB -0.03 0.18 0.11 -0.04 2.12 2.34 1gvfB1 VAL 120 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.72 1gvfB1 VAL 120 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.80 1gvfB1 VAL 121 H -0.10 0.68 0.02 -0.55 8.24 8.28 1gvfB1 VAL 121 HA -0.28 -0.04 0.37 -0.75 4.13 3.42 1gvfB1 VAL 121 HB -0.19 0.13 0.18 -0.04 2.12 2.20 1gvfB1 VAL 121 HG13 -0.57 0.01 -0.12 -0.04 0.97 0.25 1gvfB1 VAL 121 HG23 -0.18 0.01 -0.16 -0.04 0.95 0.58 1gvfB1 ASP 122 H -0.08 0.65 -0.15 -0.55 8.40 8.27 1gvfB1 ASP 122 HA -0.05 0.04 0.34 -0.75 4.63 4.21 1gvfB1 ASP 122 HB2 -0.01 0.06 0.15 -0.04 2.71 2.87 1gvfB1 ASP 122 HB3 0.00 -0.06 0.01 -0.04 2.70 2.61 1gvfB1 PHE 123 H 0.11 0.37 -0.22 -0.55 8.34 8.04 1gvfB1 PHE 123 HA -0.03 0.04 0.50 -0.75 4.62 4.37 1gvfB1 PHE 123 HB2 -0.05 -0.04 0.09 -0.04 3.15 3.12 1gvfB1 PHE 123 HB3 -0.07 0.06 0.17 -0.04 3.06 3.18 1gvfB1 PHE 123 HD2 -0.06 0.00 -0.07 -0.04 7.28 7.11 1gvfB1 PHE 123 HE2 -0.13 -0.00 -0.10 -0.04 7.38 7.12 1gvfB1 PHE 123 HZ -0.72 0.06 -0.03 -0.04 7.32 6.58 1gvfB1 CYS 124 H 0.01 0.81 -0.01 -0.55 8.50 8.77 1gvfB1 CYS 124 HA -0.41 -0.01 0.26 -0.75 4.58 3.66 1gvfB1 CYS 124 HB2 -0.07 0.07 0.07 -0.04 2.97 3.00 1gvfB1 CYS 124 HB3 -0.01 0.14 -0.12 -0.04 2.97 2.93 1gvfB1 HIS 125 H -0.07 0.71 -0.13 -0.55 8.41 8.37 1gvfB1 HIS 125 HA -0.10 -0.01 0.44 -0.75 4.63 4.21 1gvfB1 HIS 125 HB2 -0.06 0.15 0.12 -0.04 3.26 3.43 1gvfB1 HIS 125 HB3 -0.06 -0.06 0.06 -0.04 3.20 3.09 1gvfB1 HIS 125 HD2 -0.07 0.24 -0.05 -0.04 6.97 7.05 1gvfB1 HIS 125 HE1 -0.04 0.25 0.07 -0.04 7.75 7.98 1gvfB1 SER 126 H -0.10 0.39 -0.31 -0.55 8.46 7.89 1gvfB1 SER 126 HA -0.06 0.01 0.51 -0.75 4.49 4.19 1gvfB1 SER 126 HB2 -0.06 -0.10 0.15 -0.04 3.95 3.90 1gvfB1 SER 126 HB3 -0.06 0.08 0.18 -0.04 3.93 4.09 1gvfB1 GLN 127 H -0.25 0.41 -0.51 -0.55 8.47 7.57 1gvfB1 GLN 127 HA -0.13 0.12 0.79 -0.75 4.36 4.39 1gvfB1 GLN 127 HB2 -0.37 0.06 0.07 -0.04 2.15 1.87 1gvfB1 GLN 127 HB3 -0.20 -0.00 0.07 -0.04 2.02 1.85 1gvfB1 GLN 127 HG2 -0.65 0.03 -0.22 -0.04 2.40 1.52 1gvfB1 GLN 127 HG3 -1.12 -0.11 -0.11 -0.04 2.39 1.01 1gvfB1 GLN 127 HE21 0.12 -0.04 -0.03 -0.04 6.97 6.97 1gvfB1 GLN 127 HE22 -0.06 0.07 -0.04 -0.04 7.69 7.61 1gvfB1 ASP 128 H -0.08 0.40 -0.19 -0.55 8.40 7.98 1gvfB1 ASP 128 HA -0.08 0.00 0.31 -0.75 4.63 4.11 1gvfB1 ASP 128 HB2 -0.04 -0.01 -0.18 -0.04 2.71 2.43 1gvfB1 ASP 128 HB3 -0.03 0.12 0.25 -0.04 2.70 3.00 1gvfB1 CYS 129 H -0.05 0.55 -0.12 -0.55 8.50 8.33 1gvfB1 CYS 129 HA -0.01 0.28 0.91 -0.75 4.58 5.00 1gvfB1 CYS 129 HB2 -0.05 0.17 -0.07 -0.04 2.97 2.98 1gvfB1 CYS 129 HB3 -0.07 -0.03 0.03 -0.04 2.97 2.86 1gvfB1 SER 130 H 0.02 0.41 0.32 -0.55 8.46 8.66 1gvfB1 SER 130 HA 0.10 0.17 0.61 -0.75 4.49 4.62 1gvfB1 SER 130 HB2 0.02 0.04 0.04 -0.04 3.95 4.00 1gvfB1 SER 130 HB3 -0.03 -0.00 0.11 -0.04 3.93 3.97 1gvfB1 VAL 131 H 0.11 0.17 0.20 -0.55 8.24 8.17 1gvfB1 VAL 131 HA 0.05 0.35 1.12 -0.75 4.13 4.90 1gvfB1 VAL 131 HB -0.05 -0.03 0.08 -0.04 2.12 2.09 1gvfB1 VAL 131 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.66 1gvfB1 VAL 131 HG23 -0.05 0.04 -0.29 -0.04 0.95 0.61 1gvfB1 GLU 132 H 0.10 0.69 0.41 -0.55 8.60 9.25 1gvfB1 GLU 132 HA 0.08 0.30 0.84 -0.75 4.29 4.76 1gvfB1 GLU 132 HB2 0.13 0.01 -0.10 -0.04 2.09 2.09 1gvfB1 GLU 132 HB3 0.19 -0.08 0.06 -0.04 1.99 2.11 1gvfB1 GLU 132 HG2 0.13 0.03 -0.24 -0.04 2.34 2.21 1gvfB1 GLU 132 HG3 0.10 0.05 -0.26 -0.04 2.34 2.19 1gvfB1 ALA 133 H 0.12 0.53 0.34 -0.55 8.40 8.84 1gvfB1 ALA 133 HA 0.10 0.27 0.68 -0.75 4.34 4.63 1gvfB1 ALA 133 HB3 0.23 -0.01 0.07 -0.04 1.41 1.66 1gvfB1 GLU 134 H 0.09 0.17 0.25 -0.55 8.60 8.57 1gvfB1 GLU 134 HA -0.04 0.35 1.11 -0.75 4.29 4.95 1gvfB1 GLU 134 HB2 -0.07 -0.08 -0.12 -0.04 2.09 1.78 1gvfB1 GLU 134 HB3 -0.03 -0.19 0.09 -0.04 1.99 1.81 1gvfB1 GLU 134 HG2 -0.09 0.19 -0.36 -0.04 2.34 2.05 1gvfB1 GLU 134 HG3 -0.09 0.17 -0.17 -0.04 2.34 2.22 1gvfB1 LEU 135 H -0.20 0.48 0.22 -0.55 8.37 8.33 1gvfB1 LEU 135 HA -0.34 0.09 0.82 -0.75 4.35 4.17 1gvfB1 LEU 135 HB2 -1.21 0.00 -0.05 -0.04 1.64 0.33 1gvfB1 LEU 135 HB3 -0.33 0.03 0.10 -0.04 1.64 1.40 1gvfB1 LEU 135 HG -0.13 0.01 -0.19 -0.04 1.64 1.29 1gvfB1 LEU 135 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.76 1gvfB1 LEU 135 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.62 1gvfB1 GLY 136 H -0.11 0.11 0.06 -0.55 8.43 7.93 1gvfB1 GLY 136 HA2 -0.09 0.16 0.33 -0.51 4.01 3.90 1gvfB1 GLY 136 HA3 -0.07 0.07 0.48 -0.51 4.01 3.98 1gvfB1 ARG 137 H -0.14 0.83 0.31 -0.55 8.46 8.91 1gvfB1 ARG 137 HA -0.02 -0.02 0.70 -0.75 4.34 4.25 1gvfB1 ARG 137 HB2 -0.42 0.05 -0.06 -0.04 1.90 1.43 1gvfB1 ARG 137 HB3 -0.03 0.05 -0.04 -0.04 1.80 1.74 1gvfB1 ARG 137 HG2 0.01 -0.13 -0.19 -0.04 1.67 1.31 1gvfB1 ARG 137 HG3 -0.11 0.06 -0.19 -0.04 1.67 1.39 1gvfB1 ARG 137 HD2 -0.16 -0.03 -0.04 -0.04 3.22 2.95 1gvfB1 ARG 137 HD3 -0.28 -0.01 -0.01 -0.04 3.22 2.88 1gvfB1 LEU 138 H 0.01 -0.00 0.09 -0.55 8.37 7.92 1gvfB1 LEU 138 HA 0.04 0.13 0.54 -0.75 4.35 4.31 1gvfB1 LEU 138 HB2 -0.14 -0.07 0.04 -0.04 1.64 1.43 1gvfB1 LEU 138 HB3 -0.14 -0.03 0.05 -0.04 1.64 1.48 1gvfB1 LEU 138 HG -0.09 0.01 -0.01 -0.04 1.64 1.50 1gvfB1 LEU 138 HD13 -0.33 -0.04 -0.07 -0.04 0.93 0.44 1gvfB1 LEU 138 HD23 -0.03 0.02 -0.11 -0.04 0.89 0.72 1gvfB1 GLY 139 H 0.01 0.67 0.26 -0.55 8.43 8.83 1gvfB1 GLY 139 HA2 -0.07 -0.14 0.34 -0.51 4.01 3.62 1gvfB1 GLY 139 HA3 -0.15 0.18 0.69 -0.51 4.01 4.22 1gvfB1 GLY 140 H -0.08 0.02 0.06 -0.55 8.43 7.88 1gvfB1 GLY 140 HA2 0.01 0.28 0.48 -0.51 4.01 4.26 1gvfB1 GLY 140 HA3 -0.00 -0.03 0.33 -0.51 4.01 3.80 1gvfB1 VAL 141 H -0.04 0.14 0.17 -0.55 8.24 7.96 1gvfB1 VAL 141 HA -0.04 0.07 0.23 -0.75 4.13 3.63 1gvfB1 VAL 141 HB -0.04 0.02 0.07 -0.04 2.12 2.14 1gvfB1 VAL 141 HG13 -0.04 -0.01 0.07 -0.04 0.97 0.95 1gvfB1 VAL 141 HG23 -0.07 0.01 -0.08 -0.04 0.95 0.76 1gvfB1 GLU 150 HA 0.05 -0.02 0.32 -0.75 4.29 3.90 1gvfB1 SER 151 H 0.03 0.12 0.12 -0.55 8.46 8.18 1gvfB1 SER 151 HA -0.01 0.12 0.28 -0.75 4.49 4.13 1gvfB1 ALA 152 H -0.10 0.11 -0.22 -0.55 8.40 7.63 1gvfB1 ALA 152 HA -0.21 0.04 0.41 -0.75 4.34 3.81 1gvfB1 ALA 152 HB3 -0.57 0.01 0.06 -0.04 1.41 0.87 1gvfB1 PHE 153 H -0.01 0.53 -0.28 -0.55 8.34 8.02 1gvfB1 PHE 153 HA -0.03 0.17 0.51 -0.75 4.62 4.51 1gvfB1 PHE 153 HB2 -0.03 0.26 -0.14 -0.04 3.15 3.21 1gvfB1 PHE 153 HB3 -0.03 0.02 -0.04 -0.04 3.06 2.98 1gvfB1 PHE 153 HD2 -0.03 0.16 -0.24 -0.04 7.28 7.13 1gvfB1 PHE 153 HE2 -0.04 -0.03 -0.05 -0.04 7.38 7.22 1gvfB1 PHE 153 HZ -0.05 -0.05 -0.04 -0.04 7.32 7.14 1gvfB1 LEU 154 H -0.01 0.33 -0.47 -0.55 8.37 7.68 1gvfB1 LEU 154 HA 0.02 0.31 0.84 -0.75 4.35 4.77 1gvfB1 LEU 154 HB2 0.02 -0.11 -0.13 -0.04 1.64 1.38 1gvfB1 LEU 154 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.56 1gvfB1 LEU 154 HG 0.08 0.10 -0.79 -0.04 1.64 0.99 1gvfB1 LEU 154 HD13 0.02 -0.04 -0.16 -0.04 0.93 0.71 1gvfB1 LEU 154 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1gvfB1 THR 155 H -0.01 0.51 0.26 -0.55 8.28 8.49 1gvfB1 THR 155 HA -0.04 -0.02 0.42 -0.75 4.39 4.00 1gvfB1 THR 155 HB -0.01 -0.01 0.10 -0.04 4.32 4.35 1gvfB1 THR 155 HG23 -0.03 -0.01 -0.17 -0.04 1.22 0.97 1gvfB1 ASP 156 H -0.02 0.09 0.18 -0.55 8.40 8.10 1gvfB1 ASP 156 HA -0.01 0.23 0.70 -0.75 4.63 4.79 1gvfB1 ASP 156 HB2 -0.02 0.13 0.14 -0.04 2.71 2.91 1gvfB1 ASP 156 HB3 -0.02 -0.10 0.19 -0.04 2.70 2.72 1gvfB1 PRO 157 HA 0.02 0.12 0.35 -0.51 4.44 4.41 1gvfB1 PRO 157 HB2 0.01 -0.05 0.05 -0.04 2.28 2.25 1gvfB1 PRO 157 HB3 0.01 0.27 -0.14 -0.04 2.02 2.12 1gvfB1 PRO 157 HG2 0.00 0.04 0.05 -0.04 2.03 2.07 1gvfB1 PRO 157 HG3 0.01 0.14 -0.01 -0.04 2.03 2.12 1gvfB1 PRO 157 HD2 -0.00 0.03 0.22 -0.04 3.68 3.88 1gvfB1 PRO 157 HD3 -0.00 0.32 0.30 -0.04 3.65 4.23 1gvfB1 GLN 158 H -0.00 0.14 -0.07 -0.55 8.47 7.99 1gvfB1 GLN 158 HA 0.01 0.18 0.49 -0.75 4.36 4.29 1gvfB1 GLN 158 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.13 1gvfB1 GLN 158 HB3 -0.02 0.03 0.01 -0.04 2.02 2.00 1gvfB1 GLN 158 HG2 -0.00 -0.01 0.04 -0.04 2.40 2.38 1gvfB1 GLN 158 HG3 -0.01 0.02 0.03 -0.04 2.39 2.39 1gvfB1 GLN 158 HE21 0.01 0.07 -0.01 -0.04 6.97 7.00 1gvfB1 GLN 158 HE22 0.01 0.00 -0.03 -0.04 7.69 7.62 1gvfB1 GLU 159 H -0.02 0.07 -0.27 -0.55 8.60 7.83 1gvfB1 GLU 159 HA -0.05 0.05 0.48 -0.75 4.29 4.02 1gvfB1 GLU 159 HB2 -0.05 -0.05 0.12 -0.04 2.09 2.07 1gvfB1 GLU 159 HB3 0.03 0.09 0.02 -0.04 1.99 2.09 1gvfB1 GLU 159 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 1gvfB1 GLU 159 HG3 -0.39 -0.00 0.06 -0.04 2.34 1.97 1gvfB1 ALA 160 H 0.05 0.51 -0.27 -0.55 8.40 8.14 1gvfB1 ALA 160 HA 0.13 -0.04 0.35 -0.75 4.34 4.02 1gvfB1 ALA 160 HB3 0.05 0.06 0.02 -0.04 1.41 1.49 1gvfB1 LYS 161 H 0.07 0.51 -0.09 -0.55 8.42 8.36 1gvfB1 LYS 161 HA 0.08 0.11 0.43 -0.75 4.32 4.18 1gvfB1 LYS 161 HB2 0.04 0.06 0.13 -0.04 1.87 2.06 1gvfB1 LYS 161 HB3 0.05 0.05 0.18 -0.04 1.79 2.03 1gvfB1 LYS 161 HG2 0.05 -0.09 -0.19 -0.04 1.46 1.19 1gvfB1 LYS 161 HG3 0.04 0.16 0.11 -0.04 1.46 1.73 1gvfB1 LYS 161 HD2 0.02 0.04 0.06 -0.04 1.69 1.77 1gvfB1 LYS 161 HD3 0.02 -0.07 0.03 -0.04 1.68 1.62 1gvfB1 LYS 161 HE2 0.03 -0.05 -0.02 -0.04 2.99 2.90 1gvfB1 LYS 161 HE3 0.02 0.07 0.03 -0.04 2.99 3.07 1gvfB1 ARG 162 H 0.11 0.44 -0.18 -0.55 8.46 8.29 1gvfB1 ARG 162 HA 0.11 0.04 0.46 -0.75 4.34 4.19 1gvfB1 ARG 162 HB2 0.06 0.09 0.15 -0.04 1.90 2.16 1gvfB1 ARG 162 HB3 0.21 0.07 0.15 -0.04 1.80 2.20 1gvfB1 ARG 162 HG2 0.27 0.00 -0.06 -0.04 1.67 1.84 1gvfB1 ARG 162 HG3 0.10 0.00 0.04 -0.04 1.67 1.77 1gvfB1 ARG 162 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.10 1gvfB1 ARG 162 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 1gvfB1 PHE 163 H 0.41 0.64 -0.14 -0.55 8.34 8.69 1gvfB1 PHE 163 HA 0.05 -0.05 0.39 -0.75 4.62 4.26 1gvfB1 PHE 163 HB2 0.26 0.03 0.10 -0.04 3.15 3.50 1gvfB1 PHE 163 HB3 0.09 0.14 0.15 -0.04 3.06 3.41 1gvfB1 PHE 163 HD2 -0.21 0.03 -0.13 -0.04 7.28 6.94 1gvfB1 PHE 163 HE2 -0.09 -0.04 -0.23 -0.04 7.38 6.97 1gvfB1 PHE 163 HZ -0.04 -0.07 -0.15 -0.04 7.32 7.01 1gvfB1 VAL 164 H 0.23 0.68 -0.10 -0.55 8.24 8.50 1gvfB1 VAL 164 HA -0.04 -0.08 0.50 -0.75 4.13 3.76 1gvfB1 VAL 164 HB 0.09 0.14 0.14 -0.04 2.12 2.45 1gvfB1 VAL 164 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.87 1gvfB1 VAL 164 HG23 0.18 0.01 -0.05 -0.04 0.95 1.05 1gvfB1 GLU 165 H 0.06 0.50 -0.19 -0.55 8.60 8.42 1gvfB1 GLU 165 HA 0.01 0.05 0.44 -0.75 4.29 4.03 1gvfB1 GLU 165 HB2 0.05 0.05 0.21 -0.04 2.09 2.36 1gvfB1 GLU 165 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.90 1gvfB1 GLU 165 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 1gvfB1 GLU 165 HG3 0.04 0.13 0.11 -0.04 2.34 2.58 1gvfB1 LEU 166 H -0.01 0.59 -0.04 -0.55 8.37 8.36 1gvfB1 LEU 166 HA -0.03 0.05 0.47 -0.75 4.35 4.08 1gvfB1 LEU 166 HB2 -0.08 0.06 0.12 -0.04 1.64 1.70 1gvfB1 LEU 166 HB3 -0.07 -0.08 0.01 -0.04 1.64 1.46 1gvfB1 LEU 166 HG 0.07 0.10 0.07 -0.04 1.64 1.84 1gvfB1 LEU 166 HD13 0.19 -0.04 -0.06 -0.04 0.93 0.98 1gvfB1 LEU 166 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1gvfB1 THR 167 H -0.22 0.41 -0.18 -0.55 8.28 7.74 1gvfB1 THR 167 HA -0.20 0.14 0.71 -0.75 4.39 4.28 1gvfB1 THR 167 HB -0.31 -0.09 -0.11 -0.04 4.32 3.77 1gvfB1 THR 167 HG23 -0.71 0.01 0.00 -0.04 1.22 0.48 1gvfB1 GLY 168 H -0.10 0.53 -0.01 -0.55 8.43 8.31 1gvfB1 GLY 168 HA2 -0.02 0.09 0.31 -0.51 4.01 3.88 1gvfB1 GLY 168 HA3 -0.04 0.07 0.55 -0.51 4.01 4.07 1gvfB1 VAL 169 H -0.10 -0.00 -0.12 -0.55 8.24 7.47 1gvfB1 VAL 169 HA -0.04 0.02 0.37 -0.75 4.13 3.72 1gvfB1 VAL 169 HB 0.03 0.11 0.12 -0.04 2.12 2.34 1gvfB1 VAL 169 HG13 -0.08 -0.04 -0.14 -0.04 0.97 0.67 1gvfB1 VAL 169 HG23 0.05 -0.02 -0.14 -0.04 0.95 0.80 1gvfB1 ASP 170 H 0.06 0.35 0.38 -0.55 8.40 8.65 1gvfB1 ASP 170 HA 0.04 0.17 0.66 -0.75 4.63 4.75 1gvfB1 ASP 170 HB2 0.05 -0.09 0.06 -0.04 2.71 2.69 1gvfB1 ASP 170 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 1gvfB1 SER 171 H 0.05 0.32 0.23 -0.55 8.46 8.51 1gvfB1 SER 171 HA 0.04 0.35 0.44 -0.75 4.49 4.55 1gvfB1 SER 171 HB2 0.02 0.07 -0.12 -0.04 3.95 3.88 1gvfB1 SER 171 HB3 0.01 0.08 -0.19 -0.04 3.93 3.78 1gvfB1 LEU 172 H 0.05 0.74 0.22 -0.55 8.37 8.84 1gvfB1 LEU 172 HA 0.11 0.15 1.06 -0.75 4.35 4.92 1gvfB1 LEU 172 HB2 0.12 0.00 -0.19 -0.04 1.64 1.53 1gvfB1 LEU 172 HB3 0.07 0.09 0.01 -0.04 1.64 1.77 1gvfB1 LEU 172 HG 0.04 0.02 -0.42 -0.04 1.64 1.24 1gvfB1 LEU 172 HD13 0.12 0.00 -0.07 -0.04 0.93 0.94 1gvfB1 LEU 172 HD23 0.07 0.00 -0.11 -0.04 0.89 0.80 1gvfB1 ALA 173 H 0.08 0.64 0.32 -0.55 8.40 8.89 1gvfB1 ALA 173 HA 0.12 0.16 0.82 -0.75 4.34 4.69 1gvfB1 ALA 173 HB3 0.06 -0.04 -0.02 -0.04 1.41 1.36 1gvfB1 VAL 174 H 0.07 0.42 0.31 -0.55 8.24 8.49 1gvfB1 VAL 174 HA -0.01 0.20 0.75 -0.75 4.13 4.32 1gvfB1 VAL 174 HB 0.01 -0.03 -0.01 -0.04 2.12 2.05 1gvfB1 VAL 174 HG13 0.02 0.05 -0.12 -0.04 0.97 0.88 1gvfB1 VAL 174 HG23 0.04 0.02 -0.08 -0.04 0.95 0.88 1gvfB1 ALA 175 H -0.01 0.23 0.11 -0.55 8.40 8.19 1gvfB1 ALA 175 HA 0.01 0.01 0.76 -0.75 4.34 4.37 1gvfB1 ALA 175 HB3 0.00 0.10 -0.29 -0.04 1.41 1.18 1gvfB1 ILE 176 H 0.01 0.03 0.16 -0.55 8.25 7.90 1gvfB1 ILE 176 HA -0.03 0.25 0.94 -0.75 4.18 4.59 1gvfB1 ILE 176 HB -0.10 -0.09 0.19 -0.04 1.89 1.85 1gvfB1 ILE 176 HG12 -0.01 0.02 -0.15 -0.04 1.49 1.31 1gvfB1 ILE 176 HG13 -0.07 -0.05 -0.18 -0.04 1.21 0.87 1gvfB1 ILE 176 HG23 -0.02 -0.01 -0.25 -0.04 0.93 0.61 1gvfB1 ILE 176 HD13 -0.05 0.01 -0.13 -0.04 0.88 0.67 1gvfB1 GLY 177 H 0.01 0.20 0.18 -0.55 8.43 8.27 1gvfB1 GLY 177 HA2 -0.01 0.13 0.40 -0.51 4.01 4.01 1gvfB1 GLY 177 HA3 -0.07 0.27 1.04 -0.51 4.01 4.75 1gvfB1 THR 178 H 0.03 -0.09 0.01 -0.55 8.28 7.68 1gvfB1 THR 178 HA 0.23 0.21 0.74 -0.75 4.39 4.81 1gvfB1 THR 178 HB 0.22 0.09 0.07 -0.04 4.32 4.66 1gvfB1 THR 178 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.12 1gvfB1 ALA 179 H 0.27 0.45 0.17 -0.55 8.40 8.74 1gvfB1 ALA 179 HA -0.07 -0.03 0.65 -0.75 4.34 4.14 1gvfB1 ALA 179 HB3 -0.12 0.03 -0.11 -0.04 1.41 1.16 1gvfB1 HIS 180 H -0.15 0.09 0.08 -0.55 8.41 7.88 1gvfB1 HIS 180 HA -0.00 -0.07 0.64 -0.75 4.63 4.45 1gvfB1 HIS 180 HB2 -0.04 0.06 0.08 -0.04 3.26 3.33 1gvfB1 HIS 180 HB3 -0.02 -0.03 -0.00 -0.04 3.20 3.11 1gvfB1 HIS 180 HD2 0.14 -0.13 0.03 -0.04 6.97 6.96 1gvfB1 HIS 180 HE1 -0.74 0.04 -0.03 -0.04 7.75 6.97 1gvfB1 GLY 181 H 0.04 -0.12 0.20 -0.55 8.43 8.01 1gvfB1 GLY 181 HA2 -0.02 -0.13 0.34 -0.51 4.01 3.69 1gvfB1 GLY 181 HA3 -0.06 0.20 0.65 -0.51 4.01 4.29 1gvfB1 LEU 182 H -0.07 0.05 0.11 -0.55 8.37 7.92 1gvfB1 LEU 182 HA -0.05 0.13 0.54 -0.75 4.35 4.22 1gvfB1 LEU 182 HB2 -0.02 0.00 -0.01 -0.04 1.64 1.57 1gvfB1 LEU 182 HB3 0.02 0.12 0.01 -0.04 1.64 1.75 1gvfB1 LEU 182 HG -0.00 -0.12 0.00 -0.04 1.64 1.48 1gvfB1 LEU 182 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 1gvfB1 LEU 182 HD23 0.03 0.00 -0.13 -0.04 0.89 0.76 1gvfB1 TYR 183 H 0.16 0.17 0.14 -0.55 8.29 8.20 1gvfB1 TYR 183 HA 0.01 0.10 0.74 -0.75 4.56 4.65 1gvfB1 TYR 183 HB2 0.02 0.01 0.06 -0.04 3.06 3.11 1gvfB1 TYR 183 HB3 0.02 0.19 0.09 -0.04 2.98 3.24 1gvfB1 TYR 183 HD2 0.02 -0.05 0.02 -0.04 7.15 7.10 1gvfB1 TYR 183 HE2 0.03 0.10 -0.03 -0.04 6.85 6.91 1gvfB1 SER 184 H 0.09 0.14 0.15 -0.55 8.46 8.29 1gvfB1 SER 184 HA 0.04 0.10 0.46 -0.75 4.49 4.34 1gvfB1 SER 184 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1gvfB1 SER 184 HB3 0.02 -0.00 0.08 -0.04 3.93 3.98 1gvfB1 LYS 185 H 0.11 0.17 -0.06 -0.55 8.42 8.08 1gvfB1 LYS 185 HA 0.04 0.14 0.42 -0.75 4.32 4.17 1gvfB1 THR 186 H 0.03 0.09 0.09 -0.55 8.28 7.94 1gvfB1 THR 186 HA -0.02 0.09 0.33 -0.75 4.39 4.03 1gvfB1 THR 186 HB 0.05 -0.04 0.14 -0.04 4.32 4.43 1gvfB1 THR 186 HG23 0.12 0.04 -0.02 -0.04 1.22 1.32 1gvfB1 PRO 187 HA -0.06 0.02 0.58 -0.51 4.44 4.47 1gvfB1 PRO 187 HB2 -0.23 0.05 -0.18 -0.04 2.28 1.88 1gvfB1 PRO 187 HB3 -0.61 0.03 0.13 -0.04 2.02 1.53 1gvfB1 PRO 187 HG2 -0.08 -0.04 0.10 -0.04 2.03 1.96 1gvfB1 PRO 187 HG3 -1.05 0.07 0.08 -0.04 2.03 1.10 1gvfB1 PRO 187 HD2 -0.16 0.02 0.29 -0.04 3.68 3.80 1gvfB1 PRO 187 HD3 -0.47 0.18 0.23 -0.04 3.65 3.55 1gvfB1 LYS 188 H -0.05 0.10 0.21 -0.55 8.42 8.13 1gvfB1 LYS 188 HA -0.12 0.15 0.89 -0.75 4.32 4.49 1gvfB1 ILE 189 H -0.44 0.19 0.13 -0.55 8.25 7.58 1gvfB1 ILE 189 HA -0.31 0.30 0.87 -0.75 4.18 4.29 1gvfB1 ILE 189 HB -1.30 -0.04 0.09 -0.04 1.89 0.60 1gvfB1 ILE 189 HG12 -0.24 0.06 -0.15 -0.04 1.49 1.12 1gvfB1 ILE 189 HG13 -0.15 0.00 -0.14 -0.04 1.21 0.88 1gvfB1 ILE 189 HG23 -0.67 -0.01 -0.23 -0.04 0.93 -0.03 1gvfB1 ILE 189 HD13 -0.14 -0.00 -0.45 -0.04 0.88 0.25 1gvfB1 ASP 190 H -0.25 0.84 0.29 -0.55 8.40 8.73 1gvfB1 ASP 190 HA -0.16 0.09 0.68 -0.75 4.63 4.48 1gvfB1 ASP 190 HB2 -0.09 0.14 0.11 -0.04 2.71 2.82 1gvfB1 ASP 190 HB3 -0.09 -0.01 0.31 -0.04 2.70 2.88 1gvfB1 PHE 191 H -0.24 0.48 0.13 -0.55 8.34 8.16 1gvfB1 PHE 191 HA -0.04 0.09 0.33 -0.75 4.62 4.25 1gvfB1 PHE 191 HB2 -0.07 -0.02 0.10 -0.04 3.15 3.12 1gvfB1 PHE 191 HB3 -0.04 0.08 -0.01 -0.04 3.06 3.04 1gvfB1 PHE 191 HD2 -0.10 0.01 -0.01 -0.04 7.28 7.14 1gvfB1 PHE 191 HE2 -0.31 0.06 0.02 -0.04 7.38 7.12 1gvfB1 PHE 191 HZ -0.47 -0.07 0.03 -0.04 7.32 6.77 1gvfB1 GLN 192 H 0.07 0.09 -0.10 -0.55 8.47 7.99 1gvfB1 GLN 192 HA 0.05 0.14 0.46 -0.75 4.36 4.26 1gvfB1 GLN 192 HB2 0.04 0.03 0.10 -0.04 2.15 2.27 1gvfB1 GLN 192 HB3 0.02 -0.05 0.07 -0.04 2.02 2.02 1gvfB1 GLN 192 HG2 0.01 0.00 -0.25 -0.04 2.40 2.12 1gvfB1 GLN 192 HG3 0.02 0.04 0.03 -0.04 2.39 2.44 1gvfB1 GLN 192 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1gvfB1 GLN 192 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.59 1gvfB1 ARG 193 H -0.00 0.06 -0.24 -0.55 8.46 7.73 1gvfB1 ARG 193 HA 0.01 0.04 0.47 -0.75 4.34 4.09 1gvfB1 ARG 193 HB2 -0.01 -0.06 0.12 -0.04 1.90 1.91 1gvfB1 ARG 193 HB3 -0.02 0.14 0.17 -0.04 1.80 2.04 1gvfB1 ARG 193 HG2 -0.01 -0.02 -0.11 -0.04 1.67 1.50 1gvfB1 ARG 193 HG3 -0.00 -0.04 0.09 -0.04 1.67 1.68 1gvfB1 ARG 193 HD2 -0.02 -0.02 0.12 -0.04 3.22 3.26 1gvfB1 ARG 193 HD3 -0.01 0.17 0.01 -0.04 3.22 3.35 1gvfB1 LEU 194 H 0.01 0.40 -0.18 -0.55 8.37 8.06 1gvfB1 LEU 194 HA 0.02 -0.02 0.39 -0.75 4.35 3.99 1gvfB1 LEU 194 HB2 0.02 -0.08 0.05 -0.04 1.64 1.59 1gvfB1 LEU 194 HB3 0.08 0.10 0.15 -0.04 1.64 1.93 1gvfB1 LEU 194 HG 0.06 0.20 -0.23 -0.04 1.64 1.63 1gvfB1 LEU 194 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1gvfB1 LEU 194 HD23 0.11 0.00 -0.06 -0.04 0.89 0.90 1gvfB1 ALA 195 H 0.05 0.51 -0.12 -0.55 8.40 8.29 1gvfB1 ALA 195 HA 0.03 0.18 0.52 -0.75 4.34 4.31 1gvfB1 ALA 195 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 1gvfB1 GLU 196 H 0.02 0.47 -0.16 -0.55 8.60 8.39 1gvfB1 GLU 196 HA 0.01 0.05 0.51 -0.75 4.29 4.11 1gvfB1 GLU 196 HB2 0.01 0.07 0.17 -0.04 2.09 2.30 1gvfB1 GLU 196 HB3 0.01 -0.10 0.07 -0.04 1.99 1.93 1gvfB1 GLU 196 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1gvfB1 GLU 196 HG3 0.01 0.23 0.07 -0.04 2.34 2.62 1gvfB1 ILE 197 H 0.02 0.53 -0.15 -0.55 8.25 8.10 1gvfB1 ILE 197 HA 0.02 -0.05 0.62 -0.75 4.18 4.02 1gvfB1 ILE 197 HB 0.02 0.17 0.16 -0.04 1.89 2.20 1gvfB1 ILE 197 HG12 0.01 -0.12 -0.13 -0.04 1.49 1.21 1gvfB1 ILE 197 HG13 0.01 0.11 0.02 -0.04 1.21 1.31 1gvfB1 ILE 197 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1gvfB1 ILE 197 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.71 1gvfB1 ARG 198 H 0.02 0.61 -0.01 -0.55 8.46 8.53 1gvfB1 ARG 198 HA 0.02 0.15 0.48 -0.75 4.34 4.24 1gvfB1 ARG 198 HB2 0.02 0.00 0.22 -0.04 1.90 2.11 1gvfB1 ARG 198 HB3 0.02 0.00 0.19 -0.04 1.80 1.97 1gvfB1 ARG 198 HG2 0.02 0.14 -0.06 -0.04 1.67 1.72 1gvfB1 ARG 198 HG3 0.01 0.00 -0.11 -0.04 1.67 1.53 1gvfB1 ARG 198 HD2 0.02 0.09 0.16 -0.04 3.22 3.44 1gvfB1 ARG 198 HD3 0.01 -0.04 0.09 -0.04 3.22 3.24 1gvfB1 GLU 199 H 0.02 0.33 -0.40 -0.55 8.60 8.00 1gvfB1 GLU 199 HA 0.01 0.02 0.42 -0.75 4.29 3.99 1gvfB1 GLU 199 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 1gvfB1 GLU 199 HB3 0.01 0.21 0.13 -0.04 1.99 2.30 1gvfB1 GLU 199 HG2 0.01 -0.10 -0.03 -0.04 2.34 2.17 1gvfB1 GLU 199 HG3 0.01 0.00 -0.39 -0.04 2.34 1.93 1gvfB1 VAL 200 H 0.02 0.32 -0.35 -0.55 8.24 7.69 1gvfB1 VAL 200 HA 0.02 0.16 0.81 -0.75 4.13 4.36 1gvfB1 VAL 200 HB 0.03 -0.10 0.13 -0.04 2.12 2.14 1gvfB1 VAL 200 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.82 1gvfB1 VAL 200 HG23 0.03 0.02 -0.02 -0.04 0.95 0.94 1gvfB1 VAL 201 H 0.03 0.49 -0.10 -0.55 8.24 8.10 1gvfB1 VAL 201 HA 0.04 0.02 0.84 -0.75 4.13 4.28 1gvfB1 VAL 201 HB 0.04 0.13 0.01 -0.04 2.12 2.26 1gvfB1 VAL 201 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 1gvfB1 VAL 201 HG23 0.06 -0.04 -0.25 -0.04 0.95 0.68 1gvfB1 ASP 202 H 0.03 0.05 0.07 -0.55 8.40 8.00 1gvfB1 ASP 202 HA 0.01 0.28 0.71 -0.75 4.63 4.88 1gvfB1 ASP 202 HB2 0.01 -0.06 0.02 -0.04 2.71 2.64 1gvfB1 ASP 202 HB3 0.01 0.00 0.06 -0.04 2.70 2.73 1gvfB1 VAL 203 H 0.03 -0.08 -0.08 -0.55 8.24 7.55 1gvfB1 VAL 203 HA 0.01 0.14 0.58 -0.75 4.13 4.10 1gvfB1 VAL 203 HB 0.02 0.30 -0.08 -0.04 2.12 2.31 1gvfB1 VAL 203 HG13 0.02 0.02 -0.02 -0.04 0.97 0.95 1gvfB1 VAL 203 HG23 0.05 -0.03 -0.28 -0.04 0.95 0.64 1gvfB1 PRO 204 HA -0.01 0.14 0.49 -0.51 4.44 4.56 1gvfB1 PRO 204 HB2 -0.01 -0.13 0.05 -0.04 2.28 2.14 1gvfB1 PRO 204 HB3 -0.03 0.05 0.07 -0.04 2.02 2.07 1gvfB1 PRO 204 HG2 -0.02 -0.07 -0.03 -0.04 2.03 1.87 1gvfB1 PRO 204 HG3 -0.02 0.13 -0.02 -0.04 2.03 2.07 1gvfB1 PRO 204 HD2 -0.00 0.36 0.32 -0.04 3.68 4.32 1gvfB1 PRO 204 HD3 -0.01 0.15 0.25 -0.04 3.65 4.01 1gvfB1 LEU 205 H 0.00 0.37 0.29 -0.55 8.37 8.49 1gvfB1 LEU 205 HA 0.03 0.20 0.91 -0.75 4.35 4.74 1gvfB1 LEU 205 HB2 0.02 0.08 -0.11 -0.04 1.64 1.59 1gvfB1 LEU 205 HB3 0.03 -0.12 0.01 -0.04 1.64 1.52 1gvfB1 LEU 205 HG 0.02 0.18 -0.01 -0.04 1.64 1.79 1gvfB1 LEU 205 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 1gvfB1 LEU 205 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.70 1gvfB1 VAL 206 H 0.05 0.56 0.35 -0.55 8.24 8.66 1gvfB1 VAL 206 HA 0.01 0.23 0.98 -0.75 4.13 4.59 1gvfB1 VAL 206 HB 0.12 -0.10 -0.12 -0.04 2.12 1.98 1gvfB1 VAL 206 HG13 -0.03 -0.02 -0.30 -0.04 0.97 0.58 1gvfB1 VAL 206 HG23 0.02 0.02 -0.41 -0.04 0.95 0.54 1gvfB1 LEU 207 H 0.01 0.74 0.31 -0.55 8.37 8.89 1gvfB1 LEU 207 HA 0.10 0.11 0.89 -0.75 4.35 4.69 1gvfB1 LEU 207 HB2 0.05 0.05 -0.01 -0.04 1.64 1.70 1gvfB1 LEU 207 HB3 0.04 -0.05 0.20 -0.04 1.64 1.78 1gvfB1 LEU 207 HG 0.09 0.11 -0.22 -0.04 1.64 1.57 1gvfB1 LEU 207 HD13 0.06 -0.00 -0.05 -0.04 0.93 0.89 1gvfB1 LEU 207 HD23 0.08 -0.00 -0.10 -0.04 0.89 0.82 1gvfB1 HIS 208 H 0.27 0.25 0.13 -0.55 8.41 8.51 1gvfB1 HIS 208 HA 0.13 0.05 0.78 -0.75 4.63 4.83 1gvfB1 HIS 208 HB2 0.08 0.11 0.02 -0.04 3.26 3.43 1gvfB1 HIS 208 HB3 0.18 -0.08 -0.02 -0.04 3.20 3.24 1gvfB1 HIS 208 HD2 0.05 0.09 -0.25 -0.04 6.97 6.82 1gvfB1 HIS 208 HE1 -0.41 -0.08 -0.10 -0.04 7.75 7.11 1gvfB1 GLY 209 H 0.30 0.05 0.09 -0.55 8.43 8.33 1gvfB1 GLY 209 HA2 0.25 -0.12 0.21 -0.51 4.01 3.85 1gvfB1 GLY 209 HA3 0.18 0.04 -0.02 -0.51 4.01 3.69 1gvfB1 ALA 210 H 0.12 0.31 -0.02 -0.55 8.40 8.27 1gvfB1 ALA 210 HA 0.16 0.16 0.20 -0.75 4.34 4.11 1gvfB1 ALA 210 HB3 0.07 0.04 -0.08 -0.04 1.41 1.40 1gvfB1 SER 211 H 0.12 -0.13 -0.07 -0.55 8.46 7.83 1gvfB1 SER 211 HA 0.11 0.03 0.57 -0.75 4.49 4.45 1gvfB1 SER 211 HB2 0.08 0.07 0.10 -0.04 3.95 4.15 1gvfB1 SER 211 HB3 0.08 0.10 -0.05 -0.04 3.93 4.02 1gvfB1 ASP 212 H 0.11 0.10 0.19 -0.55 8.40 8.25 1gvfB1 ASP 212 HA 0.10 -0.01 0.29 -0.75 4.63 4.26 1gvfB1 ASP 212 HB2 0.12 -0.16 -0.26 -0.04 2.71 2.37 1gvfB1 ASP 212 HB3 0.36 0.23 0.13 -0.04 2.70 3.37 1gvfB1 VAL 213 H 0.15 0.42 -0.44 -0.55 8.24 7.82 1gvfB1 VAL 213 HA -0.10 0.17 0.81 -0.75 4.13 4.25 1gvfB1 VAL 213 HB 0.10 0.03 0.05 -0.04 2.12 2.26 1gvfB1 VAL 213 HG13 0.14 0.01 -0.14 -0.04 0.97 0.94 1gvfB1 VAL 213 HG23 0.13 0.02 -0.08 -0.04 0.95 0.98 1gvfB1 PRO 214 HA -0.15 0.05 0.44 -0.51 4.44 4.27 1gvfB1 PRO 214 HB2 -1.01 -0.12 0.09 -0.04 2.28 1.20 1gvfB1 PRO 214 HB3 -0.40 0.04 0.12 -0.04 2.02 1.74 1gvfB1 PRO 214 HG2 -0.86 0.07 0.12 -0.04 2.03 1.32 1gvfB1 PRO 214 HG3 -0.30 0.08 0.10 -0.04 2.03 1.87 1gvfB1 PRO 214 HD2 -0.30 0.09 0.23 -0.04 3.68 3.65 1gvfB1 PRO 214 HD3 -0.21 0.29 0.31 -0.04 3.65 4.00 1gvfB1 ASP 215 H -0.07 0.16 0.19 -0.55 8.40 8.14 1gvfB1 ASP 215 HA 0.02 0.12 0.37 -0.75 4.63 4.39 1gvfB1 ASP 215 HB2 -0.02 -0.05 0.14 -0.04 2.71 2.73 1gvfB1 ASP 215 HB3 0.01 0.10 -0.01 -0.04 2.70 2.76 1gvfB1 GLU 216 H -0.06 0.07 -0.16 -0.55 8.60 7.90 1gvfB1 GLU 216 HA 0.04 0.13 0.44 -0.75 4.29 4.15 1gvfB1 PHE 217 H 0.07 0.19 -0.37 -0.55 8.34 7.68 1gvfB1 PHE 217 HA 0.17 0.06 0.42 -0.75 4.62 4.51 1gvfB1 PHE 217 HB2 0.09 0.15 0.03 -0.04 3.15 3.38 1gvfB1 PHE 217 HB3 0.28 -0.03 -0.04 -0.04 3.06 3.23 1gvfB1 PHE 217 HD2 0.03 -0.03 -0.08 -0.04 7.28 7.17 1gvfB1 PHE 217 HE2 0.01 0.13 0.04 -0.04 7.38 7.51 1gvfB1 PHE 217 HZ 0.03 0.00 0.03 -0.04 7.32 7.34 1gvfB1 VAL 218 H 0.16 0.41 -0.13 -0.55 8.24 8.13 1gvfB1 VAL 218 HA 0.16 -0.02 0.35 -0.75 4.13 3.87 1gvfB1 VAL 218 HB 0.08 0.08 0.06 -0.04 2.12 2.30 1gvfB1 VAL 218 HG13 0.07 0.01 -0.21 -0.04 0.97 0.80 1gvfB1 VAL 218 HG23 0.10 -0.00 -0.10 -0.04 0.95 0.91 1gvfB1 ARG 219 H 0.09 0.60 -0.15 -0.55 8.46 8.45 1gvfB1 ARG 219 HA 0.06 0.16 0.39 -0.75 4.34 4.19 1gvfB1 ARG 219 HB2 0.04 0.00 0.12 -0.04 1.90 2.03 1gvfB1 ARG 219 HB3 0.03 0.01 0.02 -0.04 1.80 1.82 1gvfB1 ARG 219 HG2 0.04 0.23 0.10 -0.04 1.67 2.00 1gvfB1 ARG 219 HG3 0.04 0.10 0.05 -0.04 1.67 1.82 1gvfB1 ARG 219 HD2 0.02 -0.11 -0.02 -0.04 3.22 3.07 1gvfB1 ARG 219 HD3 0.02 0.06 0.02 -0.04 3.22 3.28 1gvfB1 ARG 220 H 0.07 0.43 -0.27 -0.55 8.46 8.13 1gvfB1 ARG 220 HA -0.05 0.04 0.48 -0.75 4.34 4.06 1gvfB1 ARG 220 HB2 -0.21 0.04 0.14 -0.04 1.90 1.83 1gvfB1 ARG 220 HB3 -0.21 0.06 0.15 -0.04 1.80 1.75 1gvfB1 ARG 220 HG2 -0.85 -0.07 -0.01 -0.04 1.67 0.70 1gvfB1 ARG 220 HG3 -0.47 -0.04 -0.17 -0.04 1.67 0.95 1gvfB1 ARG 220 HD2 -0.10 0.02 0.12 -0.04 3.22 3.22 1gvfB1 ARG 220 HD3 -0.16 0.01 0.03 -0.04 3.22 3.06 1gvfB1 THR 221 H 0.20 0.48 -0.16 -0.55 8.28 8.25 1gvfB1 THR 221 HA 0.18 -0.01 0.36 -0.75 4.39 4.16 1gvfB1 THR 221 HB 0.11 -0.09 -0.02 -0.04 4.32 4.27 1gvfB1 THR 221 HG23 0.23 0.04 -0.04 -0.04 1.22 1.41 1gvfB1 ILE 222 H 0.07 0.46 -0.32 -0.55 8.25 7.91 1gvfB1 ILE 222 HA 0.03 0.09 0.49 -0.75 4.18 4.03 1gvfB1 ILE 222 HB 0.04 0.09 0.10 -0.04 1.89 2.08 1gvfB1 ILE 222 HG12 0.03 -0.01 -0.22 -0.04 1.49 1.25 1gvfB1 ILE 222 HG13 0.05 -0.02 -0.09 -0.04 1.21 1.12 1gvfB1 ILE 222 HG23 0.03 0.08 -0.29 -0.04 0.93 0.71 1gvfB1 ILE 222 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.78 1gvfB1 GLU 223 H 0.03 0.43 -0.10 -0.55 8.60 8.41 1gvfB1 GLU 223 HA 0.01 0.09 0.46 -0.75 4.29 4.10 1gvfB1 GLU 223 HB2 -0.01 0.12 0.17 -0.04 2.09 2.32 1gvfB1 GLU 223 HB3 -0.01 -0.09 0.04 -0.04 1.99 1.90 1gvfB1 GLU 223 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 1gvfB1 GLU 223 HG3 0.01 0.16 0.09 -0.04 2.34 2.56 1gvfB1 LEU 224 H 0.04 0.25 -0.57 -0.55 8.37 7.54 1gvfB1 LEU 224 HA 0.02 0.15 0.75 -0.75 4.35 4.52 1gvfB1 LEU 224 HB2 0.08 -0.02 0.05 -0.04 1.64 1.71 1gvfB1 LEU 224 HB3 0.05 -0.09 0.07 -0.04 1.64 1.64 1gvfB1 LEU 224 HG 0.01 0.13 -0.09 -0.04 1.64 1.66 1gvfB1 LEU 224 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.89 1gvfB1 LEU 224 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1gvfB1 GLY 225 H 0.02 0.47 -0.36 -0.55 8.43 8.02 1gvfB1 GLY 225 HA2 0.00 0.08 0.19 -0.51 4.01 3.78 1gvfB1 GLY 225 HA3 0.02 0.13 0.81 -0.51 4.01 4.46 1gvfB1 VAL 226 H 0.03 0.51 0.02 -0.55 8.24 8.25 1gvfB1 VAL 226 HA 0.01 -0.02 0.52 -0.75 4.13 3.88 1gvfB1 VAL 226 HB 0.04 0.04 -0.40 -0.04 2.12 1.75 1gvfB1 VAL 226 HG13 0.02 -0.04 -0.28 -0.04 0.97 0.63 1gvfB1 VAL 226 HG23 0.05 -0.02 -0.21 -0.04 0.95 0.73 1gvfB1 THR 227 H -0.02 0.59 0.37 -0.55 8.28 8.66 1gvfB1 THR 227 HA -0.08 0.41 0.87 -0.75 4.39 4.83 1gvfB1 THR 227 HB -0.10 -0.02 0.20 -0.04 4.32 4.36 1gvfB1 THR 227 HG23 -0.05 0.07 0.02 -0.04 1.22 1.22 1gvfB1 LYS 228 H -0.03 0.20 0.14 -0.55 8.42 8.18 1gvfB1 LYS 228 HA -0.08 0.34 0.79 -0.75 4.32 4.62 1gvfB1 LYS 228 HB2 -0.09 0.09 -0.21 -0.04 1.87 1.63 1gvfB1 LYS 228 HB3 -0.07 -0.09 -0.01 -0.04 1.79 1.57 1gvfB1 LYS 228 HG2 -0.15 -0.13 -0.37 -0.04 1.46 0.77 1gvfB1 LYS 228 HG3 -0.15 0.15 -0.15 -0.04 1.46 1.26 1gvfB1 LYS 228 HD2 -0.18 0.07 -0.20 -0.04 1.69 1.34 1gvfB1 LYS 228 HD3 -0.14 -0.06 -0.23 -0.04 1.68 1.22 1gvfB1 LYS 228 HE2 -0.34 0.03 -0.24 -0.04 2.99 2.39 1gvfB1 LYS 228 HE3 -0.66 -0.02 -0.25 -0.04 2.99 2.02 1gvfB1 VAL 229 H -0.11 0.61 0.10 -0.55 8.24 8.30 1gvfB1 VAL 229 HA -0.04 0.16 0.91 -0.75 4.13 4.41 1gvfB1 VAL 229 HB -0.06 0.03 -0.04 -0.04 2.12 2.01 1gvfB1 VAL 229 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 1gvfB1 VAL 229 HG23 0.01 0.02 -0.30 -0.04 0.95 0.64 1gvfB1 ASN 230 H -0.08 0.69 0.27 -0.55 8.53 8.86 1gvfB1 ASN 230 HA -0.15 0.35 0.86 -0.75 4.76 5.06 1gvfB1 ASN 230 HB2 -0.14 -0.14 0.23 -0.04 2.88 2.79 1gvfB1 ASN 230 HB3 -0.09 -0.08 -0.05 -0.04 2.79 2.52 1gvfB1 ASN 230 HD21 -0.64 0.03 -0.19 -0.04 7.03 6.19 1gvfB1 ASN 230 HD22 -0.60 -0.12 -0.10 -0.04 7.74 6.88 1gvfB1 VAL 231 H -0.06 0.85 0.39 -0.55 8.24 8.87 1gvfB1 VAL 231 HA 0.08 -0.08 0.89 -0.75 4.13 4.27 1gvfB1 VAL 231 HB 0.17 0.12 0.05 -0.04 2.12 2.42 1gvfB1 VAL 231 HG13 0.19 -0.03 -0.17 -0.04 0.97 0.92 1gvfB1 VAL 231 HG23 0.06 0.03 -0.36 -0.04 0.95 0.64 1gvfB1 ALA 232 H 0.08 -0.05 0.20 -0.55 8.40 8.08 1gvfB1 ALA 232 HA 0.10 0.26 0.93 -0.75 4.34 4.87 1gvfB1 ALA 232 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 1gvfB1 THR 233 H 0.05 0.07 0.22 -0.55 8.28 8.07 1gvfB1 THR 233 HA 0.03 0.12 0.30 -0.75 4.39 4.09 1gvfB1 THR 233 HB 0.04 -0.00 0.14 -0.04 4.32 4.46 1gvfB1 THR 233 HG23 0.02 0.03 -0.12 -0.04 1.22 1.10 1gvfB1 GLU 234 H 0.07 0.04 -0.09 -0.55 8.60 8.08 1gvfB1 GLU 234 HA 0.05 0.10 0.33 -0.75 4.29 4.02 1gvfB1 GLU 234 HB2 0.09 -0.04 0.04 -0.04 2.09 2.13 1gvfB1 GLU 234 HB3 0.06 0.11 -0.02 -0.04 1.99 2.11 1gvfB1 GLU 234 HG2 0.06 0.08 0.04 -0.04 2.34 2.48 1gvfB1 GLU 234 HG3 0.07 -0.13 0.07 -0.04 2.34 2.31 1gvfB1 LEU 235 H 0.08 0.14 -0.41 -0.55 8.37 7.64 1gvfB1 LEU 235 HA 0.05 0.10 0.48 -0.75 4.35 4.23 1gvfB1 LEU 235 HB2 0.09 0.13 0.13 -0.04 1.64 1.94 1gvfB1 LEU 235 HB3 0.05 0.01 0.05 -0.04 1.64 1.71 1gvfB1 LEU 235 HG 0.13 -0.18 -0.12 -0.04 1.64 1.43 1gvfB1 LEU 235 HD13 0.14 0.02 0.07 -0.04 0.93 1.12 1gvfB1 LEU 235 HD23 -0.10 0.01 -0.06 -0.04 0.89 0.70 1gvfB1 LYS 236 H 0.06 0.32 -0.07 -0.55 8.42 8.17 1gvfB1 LYS 236 HA 0.01 0.04 0.48 -0.75 4.32 4.10 1gvfB1 LYS 236 HB2 0.01 0.05 0.12 -0.04 1.87 2.02 1gvfB1 LYS 236 HB3 -0.04 0.01 -0.02 -0.04 1.79 1.69 1gvfB1 LYS 236 HG2 -0.21 -0.01 -0.01 -0.04 1.46 1.18 1gvfB1 LYS 236 HG3 0.08 0.06 0.01 -0.04 1.46 1.57 1gvfB1 LYS 236 HD2 -0.06 0.02 -0.04 -0.04 1.69 1.58 1gvfB1 LYS 236 HD3 -0.01 0.00 -0.06 -0.04 1.68 1.58 1gvfB1 LYS 236 HE2 0.11 -0.03 -0.14 -0.04 2.99 2.89 1gvfB1 LYS 236 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.86 1gvfB1 ILE 237 H 0.04 0.55 -0.03 -0.55 8.25 8.27 1gvfB1 ILE 237 HA 0.04 0.04 0.48 -0.75 4.18 3.98 1gvfB1 ILE 237 HB 0.04 0.04 0.11 -0.04 1.89 2.05 1gvfB1 ILE 237 HG12 0.02 0.01 0.01 -0.04 1.49 1.49 1gvfB1 ILE 237 HG13 0.02 0.03 0.05 -0.04 1.21 1.27 1gvfB1 ILE 237 HG23 0.03 0.01 -0.09 -0.04 0.93 0.84 1gvfB1 ILE 237 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 1gvfB1 ALA 238 H 0.06 0.49 -0.25 -0.55 8.40 8.15 1gvfB1 ALA 238 HA 0.04 0.04 0.39 -0.75 4.34 4.06 1gvfB1 ALA 238 HB3 0.04 0.02 -0.01 -0.04 1.41 1.42 1gvfB1 PHE 239 H 0.19 0.54 -0.06 -0.55 8.34 8.45 1gvfB1 PHE 239 HA 0.00 0.11 0.52 -0.75 4.62 4.50 1gvfB1 PHE 239 HB2 -0.02 0.14 0.16 -0.04 3.15 3.40 1gvfB1 PHE 239 HB3 -0.02 -0.00 0.15 -0.04 3.06 3.14 1gvfB1 PHE 239 HD2 -0.00 0.04 -0.22 -0.04 7.28 7.06 1gvfB1 PHE 239 HE2 0.01 0.01 -0.12 -0.04 7.38 7.24 1gvfB1 PHE 239 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25 1gvfB1 ALA 240 H 0.18 0.68 -0.04 -0.55 8.40 8.67 1gvfB1 ALA 240 HA 0.20 -0.02 0.32 -0.75 4.34 4.09 1gvfB1 ALA 240 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 1gvfB1 GLY 241 H 0.07 0.59 -0.22 -0.55 8.43 8.32 1gvfB1 GLY 241 HA2 0.05 0.00 0.43 -0.51 4.01 3.99 1gvfB1 GLY 241 HA3 0.04 0.11 0.31 -0.51 4.01 3.96 1gvfB1 ALA 242 H 0.02 0.51 -0.19 -0.55 8.40 8.19 1gvfB1 ALA 242 HA 0.04 0.03 0.48 -0.75 4.34 4.13 1gvfB1 ALA 242 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 1gvfB1 VAL 243 H 0.04 0.52 -0.06 -0.55 8.24 8.19 1gvfB1 VAL 243 HA 0.12 0.01 0.47 -0.75 4.13 3.98 1gvfB1 VAL 243 HB 0.19 0.08 0.14 -0.04 2.12 2.49 1gvfB1 VAL 243 HG13 0.32 -0.02 -0.12 -0.04 0.97 1.11 1gvfB1 VAL 243 HG23 0.10 0.05 0.02 -0.04 0.95 1.09 1gvfB1 LYS 244 H 0.14 0.78 -0.06 -0.55 8.42 8.73 1gvfB1 LYS 244 HA 0.18 -0.01 0.41 -0.75 4.32 4.15 1gvfB1 LYS 244 HB2 0.08 0.02 0.12 -0.04 1.87 2.05 1gvfB1 LYS 244 HB3 0.08 0.13 0.16 -0.04 1.79 2.13 1gvfB1 LYS 244 HG2 0.07 -0.00 -0.26 -0.04 1.46 1.23 1gvfB1 LYS 244 HG3 0.06 -0.04 0.01 -0.04 1.46 1.45 1gvfB1 LYS 244 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.63 1gvfB1 LYS 244 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 1gvfB1 LYS 244 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 1gvfB1 LYS 244 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1gvfB1 ALA 245 H 0.11 0.52 -0.26 -0.55 8.40 8.22 1gvfB1 ALA 245 HA 0.07 0.01 0.41 -0.75 4.34 4.08 1gvfB1 ALA 245 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 1gvfB1 TRP 246 H 0.27 0.57 -0.10 -0.55 7.97 8.16 1gvfB1 TRP 246 HA -0.05 0.01 0.47 -0.75 4.62 4.29 1gvfB1 TRP 246 HB2 -0.06 0.07 0.12 -0.04 3.23 3.32 1gvfB1 TRP 246 HB3 -0.16 0.08 0.12 -0.04 3.23 3.23 1gvfB1 TRP 246 HD1 -0.05 0.03 -0.03 -0.04 7.22 7.13 1gvfB1 TRP 246 HE1 -0.05 -0.00 -0.07 -0.04 10.20 10.03 1gvfB1 TRP 246 HE3 -1.19 0.12 -0.32 -0.04 7.59 6.15 1gvfB1 TRP 246 HZ2 0.05 -0.03 -0.00 -0.04 7.44 7.42 1gvfB1 TRP 246 HZ3 -0.74 0.17 -0.21 -0.04 7.13 6.30 1gvfB1 TRP 246 HH2 0.07 -0.23 -0.09 -0.04 7.19 6.89 1gvfB1 PHE 247 H 0.37 0.57 -0.18 -0.55 8.34 8.55 1gvfB1 PHE 247 HA 0.06 0.07 0.32 -0.75 4.62 4.31 1gvfB1 PHE 247 HB2 0.08 0.12 0.13 -0.04 3.15 3.44 1gvfB1 PHE 247 HB3 0.04 -0.02 -0.04 -0.04 3.06 2.99 1gvfB1 PHE 247 HD2 0.07 0.11 -0.04 -0.04 7.28 7.37 1gvfB1 PHE 247 HE2 -0.25 0.03 -0.05 -0.04 7.38 7.06 1gvfB1 PHE 247 HZ -0.89 -0.05 -0.09 -0.04 7.32 6.25 1gvfB1 ALA 248 H 0.12 0.42 -0.25 -0.55 8.40 8.13 1gvfB1 ALA 248 HA 0.03 0.03 0.42 -0.75 4.34 4.06 1gvfB1 ALA 248 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1gvfB1 GLU 249 H -0.12 0.42 -0.25 -0.55 8.60 8.10 1gvfB1 GLU 249 HA -0.13 0.03 0.53 -0.75 4.29 3.96 1gvfB1 GLU 249 HB2 -0.31 0.05 0.13 -0.04 2.09 1.92 1gvfB1 GLU 249 HB3 -0.21 -0.09 0.10 -0.04 1.99 1.75 1gvfB1 GLU 249 HG2 -0.08 -0.07 0.03 -0.04 2.34 2.18 1gvfB1 GLU 249 HG3 -0.06 0.05 0.05 -0.04 2.34 2.33 1gvfB1 ASN 250 H -0.39 0.35 -0.39 -0.55 8.53 7.55 1gvfB1 ASN 250 HA -0.35 0.11 0.86 -0.75 4.76 4.62 1gvfB1 ASN 250 HB2 -1.79 0.10 0.16 -0.04 2.88 1.31 1gvfB1 ASN 250 HB3 -0.91 -0.19 0.19 -0.04 2.79 1.83 1gvfB1 ASN 250 HD21 -0.98 -0.05 -0.08 -0.04 7.03 5.88 1gvfB1 ASN 250 HD22 -1.81 0.38 0.07 -0.04 7.74 6.34 1gvfB1 PRO 251 HA 0.04 0.16 0.40 -0.51 4.44 4.53 1gvfB1 PRO 251 HB2 -0.01 -0.03 0.04 -0.04 2.28 2.24 1gvfB1 PRO 251 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 1gvfB1 PRO 251 HG2 -0.05 -0.05 0.01 -0.04 2.03 1.90 1gvfB1 PRO 251 HG3 -0.05 0.06 0.04 -0.04 2.03 2.04 1gvfB1 PRO 251 HD2 -0.14 0.11 -0.01 -0.04 3.68 3.59 1gvfB1 PRO 251 HD3 -0.12 0.33 -0.33 -0.04 3.65 3.49 1gvfB1 GLN 252 H -0.08 0.03 -0.45 -0.55 8.47 7.42 1gvfB1 GLN 252 HA 0.05 0.28 1.05 -0.75 4.36 4.98 1gvfB1 GLN 252 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.07 1gvfB1 GLN 252 HB3 0.03 -0.04 0.13 -0.04 2.02 2.10 1gvfB1 GLN 252 HG2 0.01 -0.04 -0.01 -0.04 2.40 2.33 1gvfB1 GLN 252 HG3 0.02 0.08 -0.02 -0.04 2.39 2.42 1gvfB1 GLN 252 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.88 1gvfB1 GLN 252 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 1gvfB1 GLY 253 H -0.08 0.72 -0.07 -0.55 8.43 8.45 1gvfB1 GLY 253 HA2 0.16 -0.04 0.29 -0.51 4.01 3.91 1gvfB1 GLY 253 HA3 0.01 0.02 0.35 -0.51 4.01 3.88 1gvfB1 ASN 254 H 0.39 -0.07 0.23 -0.55 8.53 8.54 1gvfB1 ASN 254 HA 0.42 0.26 0.77 -0.75 4.76 5.46 1gvfB1 ASN 254 HB2 0.21 -0.04 0.14 -0.04 2.88 3.15 1gvfB1 ASN 254 HB3 0.21 0.17 -0.15 -0.04 2.79 2.98 1gvfB1 ASN 254 HD21 0.11 -0.03 -0.01 -0.04 7.03 7.06 1gvfB1 ASN 254 HD22 0.13 0.13 -0.05 -0.04 7.74 7.91 1gvfB1 ASP 255 H 0.39 0.03 0.18 -0.55 8.40 8.45 1gvfB1 ASP 255 HA -0.00 0.25 0.62 -0.75 4.63 4.75 1gvfB1 ASP 255 HB2 0.09 0.09 0.13 -0.04 2.71 2.98 1gvfB1 ASP 255 HB3 0.00 -0.03 0.23 -0.04 2.70 2.85 1gvfB1 PRO 256 HA -1.73 0.03 0.37 -0.51 4.44 2.60 1gvfB1 PRO 256 HB2 -0.32 0.01 0.02 -0.04 2.28 1.94 1gvfB1 PRO 256 HB3 -0.32 0.10 0.11 -0.04 2.02 1.86 1gvfB1 PRO 256 HG2 -0.18 0.00 0.09 -0.04 2.03 1.91 1gvfB1 PRO 256 HG3 -0.08 0.11 0.11 -0.04 2.03 2.13 1gvfB1 PRO 256 HD2 -0.11 0.07 0.30 -0.04 3.68 3.90 1gvfB1 PRO 256 HD3 0.01 0.42 0.35 -0.04 3.65 4.39 1gvfB1 ARG 257 H -0.39 0.15 -0.23 -0.55 8.46 7.44 1gvfB1 ARG 257 HA -0.26 0.07 0.41 -0.75 4.34 3.81 1gvfB1 ARG 257 HB2 -0.62 -0.01 0.00 -0.04 1.90 1.23 1gvfB1 ARG 257 HB3 -0.27 0.06 0.04 -0.04 1.80 1.60 1gvfB1 ARG 257 HG2 -0.16 0.04 0.03 -0.04 1.67 1.53 1gvfB1 ARG 257 HG3 -0.23 -0.07 0.04 -0.04 1.67 1.38 1gvfB1 ARG 257 HD2 -0.12 0.05 0.01 -0.04 3.22 3.11 1gvfB1 ARG 257 HD3 -0.15 0.01 0.02 -0.04 3.22 3.05 1gvfB1 TYR 258 H -0.54 0.33 -0.30 -0.55 8.29 7.23 1gvfB1 TYR 258 HA -0.18 0.17 0.78 -0.75 4.56 4.57 1gvfB1 TYR 258 HB2 -0.23 0.06 0.18 -0.04 3.06 3.02 1gvfB1 TYR 258 HB3 0.03 0.04 0.04 -0.04 2.98 3.05 1gvfB1 TYR 258 HD2 0.09 -0.00 -0.00 -0.04 7.15 7.20 1gvfB1 TYR 258 HE2 0.05 0.02 -0.00 -0.04 6.85 6.88 1gvfB1 TYR 259 H -0.82 0.32 0.05 -0.55 8.29 7.30 1gvfB1 TYR 259 HA -1.28 0.08 0.18 -0.75 4.56 2.80 1gvfB1 TYR 259 HB2 -0.77 0.01 0.04 -0.04 3.06 2.30 1gvfB1 TYR 259 HB3 -2.60 0.05 -0.01 -0.04 2.98 0.37 1gvfB1 TYR 259 HD2 -0.40 -0.02 -0.29 -0.04 7.15 6.40 1gvfB1 TYR 259 HE2 0.10 0.08 -0.24 -0.04 6.85 6.75 1gvfB1 MET 260 H -0.63 0.58 -0.09 -0.55 8.47 7.77 1gvfB1 MET 260 HA -0.01 0.04 0.42 -0.75 4.52 4.21 1gvfB1 MET 260 HB2 -0.19 0.17 0.06 -0.04 2.15 2.15 1gvfB1 MET 260 HB3 0.06 -0.10 0.02 -0.04 2.03 1.97 1gvfB1 MET 260 HG2 -0.54 -0.01 0.09 -0.04 2.63 2.13 1gvfB1 MET 260 HG3 -0.11 -0.03 0.00 -0.04 2.56 2.38 1gvfB1 MET 260 HE3 0.11 -0.02 -0.01 -0.04 2.10 2.14 1gvfB1 ARG 261 H -0.22 0.29 -0.36 -0.55 8.46 7.61 1gvfB1 ARG 261 HA -0.10 -0.01 0.50 -0.75 4.34 3.99 1gvfB1 ARG 261 HB2 -0.08 0.01 0.13 -0.04 1.90 1.92 1gvfB1 ARG 261 HB3 -0.09 0.20 0.18 -0.04 1.80 2.05 1gvfB1 ARG 261 HG2 -0.02 0.02 0.01 -0.04 1.67 1.65 1gvfB1 ARG 261 HG3 -0.04 0.00 -0.20 -0.04 1.67 1.39 1gvfB1 ARG 261 HD2 -0.03 0.03 -0.02 -0.04 3.22 3.16 1gvfB1 ARG 261 HD3 -0.06 -0.14 0.13 -0.04 3.22 3.11 1gvfB1 VAL 262 H -0.24 0.55 -0.11 -0.55 8.24 7.89 1gvfB1 VAL 262 HA -0.10 0.03 0.50 -0.75 4.13 3.80 1gvfB1 VAL 262 HB -0.26 0.08 0.11 -0.04 2.12 2.01 1gvfB1 VAL 262 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 1gvfB1 VAL 262 HG23 0.01 0.04 0.02 -0.04 0.95 0.97 1gvfB1 GLY 263 H -0.42 0.47 -0.24 -0.55 8.43 7.70 1gvfB1 GLY 263 HA2 -0.57 0.05 0.52 -0.51 4.01 3.51 1gvfB1 GLY 263 HA3 -1.63 0.02 0.35 -0.51 4.01 2.24 1gvfB1 MET 264 H -0.43 0.66 -0.03 -0.55 8.47 8.13 1gvfB1 MET 264 HA 0.05 -0.06 0.46 -0.75 4.52 4.22 1gvfB1 MET 264 HB2 -0.08 0.14 0.23 -0.04 2.15 2.40 1gvfB1 MET 264 HB3 -0.01 -0.03 0.01 -0.04 2.03 1.97 1gvfB1 MET 264 HG2 0.18 0.01 0.01 -0.04 2.63 2.78 1gvfB1 MET 264 HG3 0.15 0.14 0.05 -0.04 2.56 2.85 1gvfB1 MET 264 HE3 0.03 0.03 -0.03 -0.04 2.10 2.10 1gvfB1 ASP 265 H -0.14 0.60 -0.24 -0.55 8.40 8.08 1gvfB1 ASP 265 HA -0.05 0.01 0.29 -0.75 4.63 4.13 1gvfB1 ASP 265 HB2 -0.07 0.11 0.16 -0.04 2.71 2.87 1gvfB1 ASP 265 HB3 -0.04 -0.03 0.02 -0.04 2.70 2.61 1gvfB1 ALA 266 H -0.13 0.47 -0.18 -0.55 8.40 8.01 1gvfB1 ALA 266 HA -0.03 0.04 0.53 -0.75 4.34 4.11 1gvfB1 ALA 266 HB3 -0.06 0.01 0.06 -0.04 1.41 1.39 1gvfB1 MET 267 H -0.06 0.58 -0.14 -0.55 8.47 8.30 1gvfB1 MET 267 HA 0.02 -0.04 0.55 -0.75 4.52 4.29 1gvfB1 MET 267 HB2 0.19 -0.00 0.15 -0.04 2.15 2.45 1gvfB1 MET 267 HB3 0.08 0.18 0.19 -0.04 2.03 2.43 1gvfB1 MET 267 HG2 -0.06 0.01 -0.15 -0.04 2.63 2.39 1gvfB1 MET 267 HG3 0.02 -0.12 0.10 -0.04 2.56 2.53 1gvfB1 MET 267 HE3 -0.04 0.05 0.03 -0.04 2.10 2.10 1gvfB1 LYS 268 H -0.04 0.61 -0.20 -0.55 8.42 8.25 1gvfB1 LYS 268 HA -0.09 -0.01 0.36 -0.75 4.32 3.83 1gvfB1 LYS 268 HB2 -0.04 0.15 0.15 -0.04 1.87 2.10 1gvfB1 LYS 268 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.70 1gvfB1 LYS 268 HG2 -0.06 0.14 0.07 -0.04 1.46 1.57 1gvfB1 LYS 268 HG3 -0.04 0.13 0.03 -0.04 1.46 1.54 1gvfB1 LYS 268 HD2 -0.03 -0.07 -0.03 -0.04 1.69 1.52 1gvfB1 LYS 268 HD3 -0.03 -0.03 -0.10 -0.04 1.68 1.48 1gvfB1 LYS 268 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1gvfB1 LYS 268 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1gvfB1 GLU 269 H -0.03 0.40 -0.28 -0.55 8.60 8.15 1gvfB1 GLU 269 HA -0.01 0.05 0.45 -0.75 4.29 4.02 1gvfB1 GLU 269 HB2 -0.01 0.13 0.14 -0.04 2.09 2.31 1gvfB1 GLU 269 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.92 1gvfB1 GLU 269 HG2 -0.02 0.18 0.12 -0.04 2.34 2.58 1gvfB1 GLU 269 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1gvfB1 VAL 270 H -0.01 0.37 -0.17 -0.55 8.24 7.87 1gvfB1 VAL 270 HA 0.02 0.02 0.51 -0.75 4.13 3.92 1gvfB1 VAL 270 HB -0.01 0.18 0.13 -0.04 2.12 2.37 1gvfB1 VAL 270 HG13 0.07 -0.06 -0.20 -0.04 0.97 0.74 1gvfB1 VAL 270 HG23 0.02 0.05 0.02 -0.04 0.95 1.00 1gvfB1 VAL 271 H -0.10 0.54 -0.10 -0.55 8.24 8.03 1gvfB1 VAL 271 HA -0.17 -0.04 0.33 -0.75 4.13 3.49 1gvfB1 VAL 271 HB -0.17 0.14 0.15 -0.04 2.12 2.20 1gvfB1 VAL 271 HG13 -0.24 0.01 -0.07 -0.04 0.97 0.63 1gvfB1 VAL 271 HG23 -0.60 0.03 -0.04 -0.04 0.95 0.29 1gvfB1 ARG 272 H -0.03 0.61 -0.15 -0.55 8.46 8.34 1gvfB1 ARG 272 HA 0.02 0.03 0.40 -0.75 4.34 4.04 1gvfB1 ARG 272 HB2 -0.01 0.00 0.09 -0.04 1.90 1.95 1gvfB1 ARG 272 HB3 -0.00 0.00 0.17 -0.04 1.80 1.92 1gvfB1 ARG 272 HG2 0.01 -0.02 -0.24 -0.04 1.67 1.38 1gvfB1 ARG 272 HG3 0.01 -0.01 -0.00 -0.04 1.67 1.62 1gvfB1 ARG 272 HD2 -0.00 0.00 -0.01 -0.04 3.22 3.17 1gvfB1 ARG 272 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 1gvfB1 ASN 273 H 0.02 0.52 -0.15 -0.55 8.53 8.38 1gvfB1 ASN 273 HA 0.03 0.02 0.39 -0.75 4.76 4.45 1gvfB1 ASN 273 HB2 0.05 0.07 0.17 -0.04 2.88 3.12 1gvfB1 ASN 273 HB3 0.04 -0.09 0.02 -0.04 2.79 2.72 1gvfB1 ASN 273 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 1gvfB1 ASN 273 HD22 0.03 -0.09 -0.02 -0.04 7.74 7.61 1gvfB1 LYS 274 H 0.11 0.57 -0.21 -0.55 8.42 8.33 1gvfB1 LYS 274 HA 0.09 0.01 0.51 -0.75 4.32 4.18 1gvfB1 LYS 274 HB2 0.40 0.10 0.06 -0.04 1.87 2.39 1gvfB1 LYS 274 HB3 0.14 -0.05 -0.03 -0.04 1.79 1.82 1gvfB1 LYS 274 HG2 0.17 0.29 -0.02 -0.04 1.46 1.86 1gvfB1 LYS 274 HG3 0.30 -0.14 -0.11 -0.04 1.46 1.47 1gvfB1 LYS 274 HD2 0.10 0.00 -0.10 -0.04 1.69 1.65 1gvfB1 LYS 274 HD3 0.09 0.04 -0.18 -0.04 1.68 1.59 1gvfB1 LYS 274 HE2 0.09 0.02 -0.06 -0.04 2.99 3.01 1gvfB1 LYS 274 HE3 0.12 -0.17 -0.10 -0.04 2.99 2.80 1gvfB1 ILE 275 H 0.14 0.62 -0.03 -0.55 8.25 8.42 1gvfB1 ILE 275 HA 0.07 0.05 0.54 -0.75 4.18 4.09 1gvfB1 ILE 275 HB 0.06 0.08 0.16 -0.04 1.89 2.15 1gvfB1 ILE 275 HG12 0.11 0.06 -0.01 -0.04 1.49 1.61 1gvfB1 ILE 275 HG13 0.21 -0.00 0.03 -0.04 1.21 1.41 1gvfB1 ILE 275 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 1gvfB1 ILE 275 HD13 0.06 -0.02 -0.17 -0.04 0.88 0.71 1gvfB1 ASN 276 H 0.05 0.59 -0.18 -0.55 8.53 8.44 1gvfB1 ASN 276 HA 0.02 0.03 0.36 -0.75 4.76 4.41 1gvfB1 ASN 276 HB2 0.03 0.11 0.21 -0.04 2.88 3.19 1gvfB1 ASN 276 HB3 0.02 -0.05 0.01 -0.04 2.79 2.73 1gvfB1 ASN 276 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.90 1gvfB1 ASN 276 HD22 0.02 -0.06 -0.02 -0.04 7.74 7.63 1gvfB1 VAL 277 H 0.05 0.46 -0.07 -0.55 8.24 8.13 1gvfB1 VAL 277 HA 0.03 0.05 0.45 -0.75 4.13 3.91 1gvfB1 VAL 277 HB 0.04 0.00 0.13 -0.04 2.12 2.25 1gvfB1 VAL 277 HG13 0.05 0.02 -0.03 -0.04 0.97 0.97 1gvfB1 VAL 277 HG23 0.04 -0.06 0.02 -0.04 0.95 0.92 1gvfB1 CYS 278 H 0.05 0.53 -0.20 -0.55 8.50 8.32 1gvfB1 CYS 278 HA 0.06 0.02 0.46 -0.75 4.58 4.36 1gvfB1 CYS 278 HB2 0.05 0.02 0.14 -0.04 2.97 3.14 1gvfB1 CYS 278 HB3 0.08 0.34 0.05 -0.04 2.97 3.39 1gvfB1 GLY 279 H 0.04 0.31 -0.38 -0.55 8.43 7.85 1gvfB1 GLY 279 HA2 0.01 -0.01 0.32 -0.51 4.01 3.83 1gvfB1 GLY 279 HA3 0.06 0.10 0.47 -0.51 4.01 4.13 1gvfB1 SER 280 H 0.01 0.18 -0.07 -0.55 8.46 8.04 1gvfB1 SER 280 HA -0.37 0.21 0.50 -0.75 4.49 4.07 1gvfB1 SER 280 HB2 -0.02 -0.06 0.15 -0.04 3.95 3.98 1gvfB1 SER 280 HB3 0.11 0.29 0.06 -0.04 3.93 4.35 1gvfB1 ALA 281 H -0.05 0.01 -0.25 -0.55 8.40 7.57 1gvfB1 ALA 281 HA -0.04 0.08 0.33 -0.75 4.34 3.96 1gvfB1 ALA 281 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.33 1gvfB1 ASN 282 H -0.04 0.56 0.25 -0.55 8.53 8.75 1gvfB1 ASN 282 HA -0.04 -0.01 0.43 -0.75 4.76 4.39 1gvfB1 ASN 282 HB2 -0.05 0.14 -0.12 -0.04 2.88 2.81 1gvfB1 ASN 282 HB3 -0.04 -0.06 0.21 -0.04 2.79 2.87 1gvfB1 ASN 282 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 1gvfB1 ASN 282 HD22 -0.03 0.03 -0.17 -0.04 7.74 7.54 1gvfB1 ARG 283 H -0.13 0.34 -0.13 -0.55 8.46 7.98 1gvfB1 ARG 283 HA -0.14 0.14 0.82 -0.75 4.34 4.40 1gvfB1 ARG 283 HB2 -0.32 0.01 0.05 -0.04 1.90 1.59 1gvfB1 ARG 283 HB3 -0.39 -0.12 0.08 -0.04 1.80 1.33 1gvfB1 ARG 283 HG2 -0.45 0.15 -0.36 -0.04 1.67 0.97 1gvfB1 ARG 283 HG3 -1.69 -0.09 -0.02 -0.04 1.67 -0.18 1gvfB1 ARG 283 HD2 -0.38 -0.11 -0.01 -0.04 3.22 2.68 1gvfB1 ARG 283 HD3 -0.23 0.06 -0.18 -0.04 3.22 2.82 1gvfB1 ILE 284 H -0.05 0.28 -0.05 -0.55 8.25 7.89 1gvfB1 ILE 284 HA 0.01 0.09 0.27 -0.75 4.18 3.79 1gvfB1 ILE 284 HB -0.01 0.11 -0.05 -0.04 1.89 1.90 1gvfB1 ILE 284 HG12 0.01 -0.02 -0.14 -0.04 1.49 1.30 1gvfB1 ILE 284 HG13 -0.00 -0.02 -0.35 -0.04 1.21 0.79 1gvfB1 ILE 284 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.88 1gvfB1 ILE 284 HD13 0.01 -0.01 -0.42 -0.04 0.88 0.42