============================================================================= 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. HIS 15 0.900 -4.697 15.851 -28.796 -99.200 -91.000 TYR 17 0.840 0.198 13.479 -25.738 -99.200 -91.000 PHE 22 1.000 9.368 7.711 -17.569 -99.200 -91.000 TYR 55 0.840 15.248 -6.356 -7.193 -99.200 -91.000 TYR 60 0.840 6.970 -8.816 -1.373 -99.200 -91.000 HIS 72 0.900 -0.402 9.781 -7.242 -99.200 -91.000 HIS 80 0.900 4.408 -2.499 -22.580 -99.200 -91.000 HIS 83 0.900 12.923 -5.566 -24.644 -99.200 -91.000 PHE 98 1.000 2.295 -6.442 -15.735 -99.200 -91.000 HIS 107 0.900 17.737 -10.326 -31.453 -99.200 -91.000 HIS 108 0.900 12.303 -16.290 -32.886 -99.200 -91.000 PHE 110 1.000 7.502 -9.897 -42.319 -99.200 -91.000 TYR 123 0.840 -4.067 -15.679 -23.166 -99.200 -91.000 HIS 125 0.900 -5.379 -7.082 -29.974 -99.200 -91.000 PHE 156 1.000 5.642 -7.714 -36.925 -99.200 -91.000 HIS 173 0.900 17.317 -2.743 -24.656 -99.200 -91.000 TYR 176 0.840 29.058 2.386 -20.527 -99.200 -91.000 PHE 178 1.000 24.354 6.873 -30.002 -99.200 -91.000 HIS 205 0.900 11.772 -1.340 -26.914 -99.200 -91.000 TYR 221 0.840 29.900 12.856 -4.853 -99.200 -91.000 HIS 238 0.900 13.206 15.264 -36.655 -99.200 -91.000 PHE 265 1.000 26.361 4.244 0.462 -99.200 -91.000 HIS 268 0.900 25.922 14.151 4.861 -99.200 -91.000 PHE 272 1.000 22.881 3.103 11.172 -99.200 -91.000 TYR 277 0.840 21.401 4.051 1.684 -99.200 -91.000 PHE 296 1.000 10.470 11.652 -23.257 -99.200 -91.000 HIS 301 0.900 -1.639 16.834 -24.047 -99.200 -91.000 TYR 305 0.840 -6.402 9.716 -22.431 -99.200 -91.000 TRP 316 1.040 -11.628 -0.260 -28.145 -99.200 -91.000 TRP6 316 1.020 -9.777 0.245 -26.737 -99.200 -91.000 TYR 317 0.840 -8.110 -5.103 -29.388 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gayB1 PRO 2 HA 0.03 -0.08 0.23 -0.51 4.44 4.10 3gayB1 PRO 2 HB2 0.04 -0.01 -0.19 -0.04 2.28 2.08 3gayB1 PRO 2 HB3 0.02 -0.11 0.06 -0.04 2.02 1.95 3gayB1 PRO 2 HG2 0.02 -0.13 0.00 -0.04 2.03 1.88 3gayB1 PRO 2 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 3gayB1 PRO 2 HD2 0.01 -0.17 -0.19 -0.04 3.68 3.29 3gayB1 PRO 2 HD3 0.00 0.11 -0.12 -0.04 3.65 3.60 3gayB1 LEU 3 H 0.03 0.04 0.12 -0.55 8.37 8.01 3gayB1 LEU 3 HA 0.04 0.22 0.59 -0.75 4.35 4.44 3gayB1 LEU 3 HB2 0.03 -0.01 0.15 -0.04 1.64 1.77 3gayB1 LEU 3 HB3 0.03 -0.08 0.15 -0.04 1.64 1.70 3gayB1 LEU 3 HG 0.05 -0.03 -0.17 -0.04 1.64 1.45 3gayB1 LEU 3 HD13 0.01 0.02 0.13 -0.04 0.93 1.05 3gayB1 LEU 3 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 3gayB1 CYS 4 H 0.06 0.61 0.36 -0.55 8.50 8.98 3gayB1 CYS 4 HA 0.11 0.19 0.91 -0.75 4.58 5.03 3gayB1 CYS 4 HB2 0.13 0.14 -0.19 -0.04 2.97 3.01 3gayB1 CYS 4 HB3 0.12 -0.08 -0.24 -0.04 2.97 2.73 3gayB1 THR 5 H 0.16 0.21 0.17 -0.55 8.28 8.27 3gayB1 THR 5 HA 0.14 0.18 0.58 -0.75 4.39 4.54 3gayB1 THR 5 HB 0.30 -0.15 0.19 -0.04 4.32 4.62 3gayB1 THR 5 HG23 0.13 0.10 0.11 -0.04 1.22 1.51 3gayB1 LEU 6 H 0.14 0.22 0.17 -0.55 8.37 8.35 3gayB1 LEU 6 HA 0.03 0.12 0.36 -0.75 4.35 4.10 3gayB1 LEU 6 HB2 0.07 -0.01 -0.03 -0.04 1.64 1.62 3gayB1 LEU 6 HB3 0.10 -0.01 -0.02 -0.04 1.64 1.66 3gayB1 LEU 6 HG -0.02 0.08 -0.24 -0.04 1.64 1.41 3gayB1 LEU 6 HD13 -0.13 -0.00 -0.16 -0.04 0.93 0.60 3gayB1 LEU 6 HD23 -0.06 -0.01 -0.28 -0.04 0.89 0.50 3gayB1 ARG 7 H 0.17 0.06 -0.07 -0.55 8.46 8.07 3gayB1 ARG 7 HA -0.01 0.16 0.25 -0.75 4.34 3.98 3gayB1 ARG 7 HB2 0.17 -0.02 0.11 -0.04 1.90 2.11 3gayB1 ARG 7 HB3 0.19 -0.04 0.08 -0.04 1.80 1.99 3gayB1 ARG 7 HG2 -0.43 0.01 -0.24 -0.04 1.67 0.97 3gayB1 ARG 7 HG3 -0.15 0.08 0.05 -0.04 1.67 1.61 3gayB1 ARG 7 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 3gayB1 ARG 7 HD3 -1.20 -0.02 -0.03 -0.04 3.22 1.93 3gayB1 GLN 8 H 0.13 0.02 -0.28 -0.55 8.47 7.79 3gayB1 GLN 8 HA -0.21 0.14 0.44 -0.75 4.36 3.97 3gayB1 GLN 8 HB2 0.25 0.00 0.09 -0.04 2.15 2.45 3gayB1 GLN 8 HB3 0.13 -0.02 0.07 -0.04 2.02 2.16 3gayB1 GLN 8 HG2 -0.36 0.04 -0.34 -0.04 2.40 1.70 3gayB1 GLN 8 HG3 -0.18 0.03 -0.01 -0.04 2.39 2.19 3gayB1 GLN 8 HE21 0.24 0.41 0.04 -0.04 6.97 7.63 3gayB1 GLN 8 HE22 0.05 -0.02 -0.06 -0.04 7.69 7.63 3gayB1 MET 9 H 0.03 0.42 -0.15 -0.55 8.47 8.22 3gayB1 MET 9 HA -0.09 0.08 0.37 -0.75 4.52 4.13 3gayB1 MET 9 HB2 0.11 0.05 -0.03 -0.04 2.15 2.23 3gayB1 MET 9 HB3 0.03 -0.05 0.02 -0.04 2.03 1.99 3gayB1 MET 9 HG2 0.08 0.00 -0.30 -0.04 2.63 2.37 3gayB1 MET 9 HG3 0.21 0.05 -0.08 -0.04 2.56 2.70 3gayB1 MET 9 HE3 0.13 0.06 -0.26 -0.04 2.10 1.98 3gayB1 LEU 10 H -0.06 0.71 -0.14 -0.55 8.37 8.33 3gayB1 LEU 10 HA -0.11 0.09 0.53 -0.75 4.35 4.10 3gayB1 LEU 10 HB2 -0.07 0.14 -0.01 -0.04 1.64 1.66 3gayB1 LEU 10 HB3 -0.09 -0.05 0.00 -0.04 1.64 1.46 3gayB1 LEU 10 HG -0.05 0.00 -0.06 -0.04 1.64 1.49 3gayB1 LEU 10 HD13 -0.07 -0.04 -0.22 -0.04 0.93 0.56 3gayB1 LEU 10 HD23 -0.08 -0.02 -0.25 -0.04 0.89 0.49 3gayB1 GLY 11 H -0.16 0.38 -0.29 -0.55 8.43 7.82 3gayB1 GLY 11 HA2 -0.16 0.05 0.52 -0.51 4.01 3.90 3gayB1 GLY 11 HA3 -0.20 0.09 0.36 -0.51 4.01 3.75 3gayB1 GLU 12 H -0.24 0.48 -0.21 -0.55 8.60 8.07 3gayB1 GLU 12 HA -0.09 0.02 0.39 -0.75 4.29 3.86 3gayB1 GLU 12 HB2 -0.30 0.15 0.13 -0.04 2.09 2.03 3gayB1 GLU 12 HB3 -0.01 -0.01 -0.04 -0.04 1.99 1.89 3gayB1 GLU 12 HG2 -0.43 -0.00 0.01 -0.04 2.34 1.88 3gayB1 GLU 12 HG3 -1.53 -0.05 -0.06 -0.04 2.34 0.66 3gayB1 ALA 13 H -0.27 0.34 -0.19 -0.55 8.40 7.73 3gayB1 ALA 13 HA -1.88 0.01 0.33 -0.75 4.34 2.05 3gayB1 ALA 13 HB3 -0.32 0.07 0.05 -0.04 1.41 1.17 3gayB1 ARG 14 H -0.24 0.57 -0.21 -0.55 8.46 8.03 3gayB1 ARG 14 HA -0.18 0.06 0.35 -0.75 4.34 3.81 3gayB1 ARG 14 HB2 -0.14 -0.02 0.13 -0.04 1.90 1.82 3gayB1 ARG 14 HB3 -0.15 0.08 0.12 -0.04 1.80 1.81 3gayB1 ARG 14 HG2 -0.11 -0.00 -0.20 -0.04 1.67 1.32 3gayB1 ARG 14 HG3 -0.11 -0.03 -0.03 -0.04 1.67 1.47 3gayB1 ARG 14 HD2 -0.09 -0.08 -0.17 -0.04 3.22 2.84 3gayB1 ARG 14 HD3 -0.10 0.03 -0.10 -0.04 3.22 3.01 3gayB1 LYS 15 H -0.19 0.44 -0.22 -0.55 8.42 7.90 3gayB1 LYS 15 HA -0.17 0.02 0.43 -0.75 4.32 3.84 3gayB1 LYS 15 HB2 -0.16 -0.02 0.12 -0.04 1.87 1.76 3gayB1 LYS 15 HB3 -0.16 0.09 0.16 -0.04 1.79 1.84 3gayB1 LYS 15 HG2 -0.59 0.03 -0.19 -0.04 1.46 0.67 3gayB1 LYS 15 HG3 -0.23 -0.05 0.07 -0.04 1.46 1.21 3gayB1 LYS 15 HD2 -0.14 -0.06 -0.01 -0.04 1.69 1.44 3gayB1 LYS 15 HD3 -0.12 -0.02 0.00 -0.04 1.68 1.50 3gayB1 LYS 15 HE2 -0.03 0.03 -0.04 -0.04 2.99 2.92 3gayB1 LYS 15 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.90 3gayB1 HIS 16 H -0.16 0.38 -0.29 -0.55 8.41 7.79 3gayB1 HIS 16 HA -0.02 0.09 0.75 -0.75 4.63 4.70 3gayB1 HIS 16 HB2 -0.15 0.09 0.02 -0.04 3.26 3.18 3gayB1 HIS 16 HB3 0.10 -0.03 0.09 -0.04 3.20 3.32 3gayB1 HIS 16 HD2 -0.04 0.19 0.05 -0.04 6.97 7.13 3gayB1 HIS 16 HE1 0.08 -0.06 -0.02 -0.04 7.75 7.71 3gayB1 LYS 17 H -0.14 0.27 -0.43 -0.55 8.42 7.56 3gayB1 LYS 17 HA -0.09 0.10 0.34 -0.75 4.32 3.91 3gayB1 LYS 17 HB2 0.02 0.08 -0.15 -0.04 1.87 1.78 3gayB1 LYS 17 HB3 -0.00 -0.08 0.18 -0.04 1.79 1.85 3gayB1 LYS 17 HG2 -0.06 0.08 0.03 -0.04 1.46 1.46 3gayB1 LYS 17 HG3 -0.05 0.02 -0.19 -0.04 1.46 1.20 3gayB1 LYS 17 HD2 -0.01 -0.07 -0.02 -0.04 1.69 1.54 3gayB1 LYS 17 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.65 3gayB1 LYS 17 HE2 -0.05 0.08 0.02 -0.04 2.99 3.01 3gayB1 LYS 17 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 3gayB1 TYR 18 H -0.34 0.45 0.08 -0.55 8.29 7.93 3gayB1 TYR 18 HA 0.01 0.23 0.85 -0.75 4.56 4.89 3gayB1 TYR 18 HB2 0.03 -0.15 -0.15 -0.04 3.06 2.75 3gayB1 TYR 18 HB3 -0.01 0.13 -0.10 -0.04 2.98 2.96 3gayB1 TYR 18 HD2 -0.18 0.06 -0.37 -0.04 7.15 6.62 3gayB1 TYR 18 HE2 -0.36 -0.05 -0.15 -0.04 6.85 6.25 3gayB1 GLY 19 H 0.23 0.57 0.16 -0.55 8.43 8.84 3gayB1 GLY 19 HA2 -0.04 0.24 0.85 -0.51 4.01 4.55 3gayB1 GLY 19 HA3 -0.08 -0.09 0.13 -0.51 4.01 3.46 3gayB1 VAL 20 H -0.05 0.69 0.17 -0.55 8.24 8.49 3gayB1 VAL 20 HA 0.16 0.20 0.92 -0.75 4.13 4.65 3gayB1 VAL 20 HB -0.01 -0.08 0.03 -0.04 2.12 2.01 3gayB1 VAL 20 HG13 0.06 0.06 -0.29 -0.04 0.97 0.76 3gayB1 VAL 20 HG23 0.18 0.04 -0.21 -0.04 0.95 0.92 3gayB1 GLY 21 H 0.22 0.20 0.10 -0.55 8.43 8.41 3gayB1 GLY 21 HA2 -0.22 0.10 0.54 -0.51 4.01 3.92 3gayB1 GLY 21 HA3 -0.20 -0.00 0.29 -0.51 4.01 3.59 3gayB1 ALA 22 H -0.50 0.63 0.26 -0.55 8.40 8.24 3gayB1 ALA 22 HA -0.28 0.25 0.83 -0.75 4.34 4.38 3gayB1 ALA 22 HB3 -0.20 -0.03 -0.12 -0.04 1.41 1.01 3gayB1 PHE 23 H -0.07 0.69 0.24 -0.55 8.34 8.65 3gayB1 PHE 23 HA 0.04 0.23 1.10 -0.75 4.62 5.23 3gayB1 PHE 23 HB2 0.03 0.04 0.12 -0.04 3.15 3.30 3gayB1 PHE 23 HB3 0.03 0.01 0.04 -0.04 3.06 3.10 3gayB1 PHE 23 HD2 0.05 0.05 -0.03 -0.04 7.28 7.31 3gayB1 PHE 23 HE2 0.09 0.04 -0.06 -0.04 7.38 7.41 3gayB1 PHE 23 HZ 0.11 0.04 -0.04 -0.04 7.32 7.38 3gayB1 ASN 24 H 0.14 0.25 0.27 -0.55 8.53 8.65 3gayB1 ASN 24 HA 0.09 0.32 0.65 -0.75 4.76 5.07 3gayB1 ASN 24 HB2 0.07 -0.08 0.18 -0.04 2.88 3.00 3gayB1 ASN 24 HB3 0.05 0.00 0.02 -0.04 2.79 2.83 3gayB1 ASN 24 HD21 0.09 -0.05 -0.14 -0.04 7.03 6.89 3gayB1 ASN 24 HD22 0.07 -0.01 -0.06 -0.04 7.74 7.69 3gayB1 VAL 25 H 0.08 0.57 0.38 -0.55 8.24 8.72 3gayB1 VAL 25 HA 0.06 0.12 0.88 -0.75 4.13 4.43 3gayB1 VAL 25 HB 0.06 -0.10 0.02 -0.04 2.12 2.07 3gayB1 VAL 25 HG13 0.08 0.06 -0.22 -0.04 0.97 0.84 3gayB1 VAL 25 HG23 0.07 0.03 -0.15 -0.04 0.95 0.86 3gayB1 ASN 26 H 0.05 -0.08 0.21 -0.55 8.53 8.17 3gayB1 ASN 26 HA 0.11 0.17 0.78 -0.75 4.76 5.07 3gayB1 ASN 26 HB2 -0.05 -0.02 -0.03 -0.04 2.88 2.74 3gayB1 ASN 26 HB3 -0.13 0.06 0.04 -0.04 2.79 2.73 3gayB1 ASN 26 HD21 -0.02 -0.05 -0.22 -0.04 7.03 6.69 3gayB1 ASN 26 HD22 -0.02 0.01 -0.30 -0.04 7.74 7.38 3gayB1 ASN 27 H 0.08 -0.01 0.23 -0.55 8.53 8.27 3gayB1 ASN 27 HA 0.12 0.26 0.58 -0.75 4.76 4.96 3gayB1 ASN 27 HB2 0.10 0.01 0.15 -0.04 2.88 3.10 3gayB1 ASN 27 HB3 0.25 0.21 -0.29 -0.04 2.79 2.91 3gayB1 ASN 27 HD21 0.06 0.03 -0.05 -0.04 7.03 7.04 3gayB1 ASN 27 HD22 0.13 0.13 -0.04 -0.04 7.74 7.92 3gayB1 MET 28 H 0.05 0.23 0.14 -0.55 8.47 8.34 3gayB1 MET 28 HA 0.04 0.14 0.44 -0.75 4.52 4.39 3gayB1 MET 28 HB2 0.03 0.07 0.13 -0.04 2.15 2.35 3gayB1 MET 28 HB3 0.02 -0.05 0.15 -0.04 2.03 2.11 3gayB1 MET 28 HG2 0.01 -0.02 -0.22 -0.04 2.63 2.37 3gayB1 MET 28 HG3 0.03 0.06 0.02 -0.04 2.56 2.62 3gayB1 MET 28 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 3gayB1 GLU 29 H 0.02 0.12 -0.02 -0.55 8.60 8.18 3gayB1 GLU 29 HA 0.00 0.13 0.38 -0.75 4.29 4.05 3gayB1 GLU 29 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 3gayB1 GLU 29 HB3 -0.00 0.09 0.02 -0.04 1.99 2.06 3gayB1 GLU 29 HG2 -0.02 0.07 -0.08 -0.04 2.34 2.27 3gayB1 GLU 29 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.31 3gayB1 GLN 30 H 0.03 0.02 -0.36 -0.55 8.47 7.61 3gayB1 GLN 30 HA -0.00 0.13 0.47 -0.75 4.36 4.20 3gayB1 GLN 30 HB2 0.03 -0.16 0.17 -0.04 2.15 2.16 3gayB1 GLN 30 HB3 0.02 0.13 0.08 -0.04 2.02 2.21 3gayB1 GLN 30 HG2 0.00 0.10 -0.02 -0.04 2.40 2.44 3gayB1 GLN 30 HG3 0.01 -0.04 -0.03 -0.04 2.39 2.29 3gayB1 GLN 30 HE21 -0.04 0.01 -0.07 -0.04 6.97 6.83 3gayB1 GLN 30 HE22 -0.01 0.06 -0.06 -0.04 7.69 7.63 3gayB1 ILE 31 H 0.03 0.32 -0.03 -0.55 8.25 8.02 3gayB1 ILE 31 HA 0.03 0.04 0.36 -0.75 4.18 3.86 3gayB1 ILE 31 HB 0.04 0.08 0.12 -0.04 1.89 2.10 3gayB1 ILE 31 HG12 0.05 0.02 -0.03 -0.04 1.49 1.48 3gayB1 ILE 31 HG13 0.05 -0.13 0.06 -0.04 1.21 1.15 3gayB1 ILE 31 HG23 0.05 0.03 -0.15 -0.04 0.93 0.82 3gayB1 ILE 31 HD13 0.06 0.01 -0.19 -0.04 0.88 0.72 3gayB1 GLN 32 H 0.02 0.57 -0.09 -0.55 8.47 8.42 3gayB1 GLN 32 HA 0.03 0.06 0.38 -0.75 4.36 4.08 3gayB1 GLN 32 HB2 0.00 -0.01 0.09 -0.04 2.15 2.19 3gayB1 GLN 32 HB3 0.01 0.01 -0.04 -0.04 2.02 1.96 3gayB1 GLN 32 HG2 0.03 0.04 -0.02 -0.04 2.40 2.41 3gayB1 GLN 32 HG3 0.02 0.06 0.00 -0.04 2.39 2.43 3gayB1 GLN 32 HE21 -0.00 -0.02 -0.05 -0.04 6.97 6.86 3gayB1 GLN 32 HE22 0.01 0.06 -0.04 -0.04 7.69 7.67 3gayB1 GLY 33 H -0.01 0.55 -0.14 -0.55 8.43 8.27 3gayB1 GLY 33 HA2 -0.04 0.03 0.46 -0.51 4.01 3.95 3gayB1 GLY 33 HA3 -0.05 0.05 0.38 -0.51 4.01 3.88 3gayB1 ILE 34 H -0.05 0.49 -0.16 -0.55 8.25 7.99 3gayB1 ILE 34 HA -0.22 0.01 0.41 -0.75 4.18 3.62 3gayB1 ILE 34 HB -0.01 0.09 0.15 -0.04 1.89 2.08 3gayB1 ILE 34 HG12 -0.31 -0.07 -0.01 -0.04 1.49 1.06 3gayB1 ILE 34 HG13 -0.11 0.01 0.03 -0.04 1.21 1.11 3gayB1 ILE 34 HG23 0.01 0.00 -0.15 -0.04 0.93 0.74 3gayB1 ILE 34 HD13 0.08 -0.01 -0.16 -0.04 0.88 0.75 3gayB1 MET 35 H -0.02 0.63 -0.00 -0.55 8.47 8.54 3gayB1 MET 35 HA -0.07 0.03 0.32 -0.75 4.52 4.06 3gayB1 MET 35 HB2 0.03 0.03 0.11 -0.04 2.15 2.29 3gayB1 MET 35 HB3 -0.09 0.02 -0.05 -0.04 2.03 1.88 3gayB1 MET 35 HG2 0.04 0.13 0.05 -0.04 2.63 2.81 3gayB1 MET 35 HG3 0.11 -0.02 -0.03 -0.04 2.56 2.58 3gayB1 MET 35 HE3 -0.03 0.04 -0.08 -0.04 2.10 1.99 3gayB1 LYS 36 H -0.04 0.53 -0.22 -0.55 8.42 8.13 3gayB1 LYS 36 HA -0.07 0.03 0.39 -0.75 4.32 3.92 3gayB1 LYS 36 HB2 -0.02 0.04 0.11 -0.04 1.87 1.97 3gayB1 LYS 36 HB3 -0.05 0.08 0.09 -0.04 1.79 1.87 3gayB1 LYS 36 HG2 -0.04 -0.00 -0.12 -0.04 1.46 1.26 3gayB1 LYS 36 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.44 3gayB1 LYS 36 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 3gayB1 LYS 36 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 3gayB1 LYS 36 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 3gayB1 LYS 36 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.87 3gayB1 ALA 37 H -0.09 0.38 -0.35 -0.55 8.40 7.79 3gayB1 ALA 37 HA -0.07 0.06 0.55 -0.75 4.34 4.11 3gayB1 ALA 37 HB3 -0.13 0.02 0.11 -0.04 1.41 1.37 3gayB1 VAL 38 H -0.08 0.47 0.03 -0.55 8.24 8.11 3gayB1 VAL 38 HA -0.02 0.03 0.38 -0.75 4.13 3.77 3gayB1 VAL 38 HB 0.02 0.25 -0.03 -0.04 2.12 2.31 3gayB1 VAL 38 HG13 0.09 -0.02 -0.05 -0.04 0.97 0.95 3gayB1 VAL 38 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.78 3gayB1 VAL 39 H -0.13 0.58 -0.26 -0.55 8.24 7.89 3gayB1 VAL 39 HA -0.13 0.07 0.48 -0.75 4.13 3.80 3gayB1 VAL 39 HB -0.21 0.06 0.11 -0.04 2.12 2.04 3gayB1 VAL 39 HG13 -0.09 -0.01 -0.13 -0.04 0.97 0.69 3gayB1 VAL 39 HG23 -0.79 -0.01 -0.02 -0.04 0.95 0.09 3gayB1 GLN 40 H -0.08 0.46 -0.13 -0.55 8.47 8.18 3gayB1 GLN 40 HA -0.04 0.02 0.46 -0.75 4.36 4.04 3gayB1 GLN 40 HB2 -0.05 0.02 0.18 -0.04 2.15 2.26 3gayB1 GLN 40 HB3 -0.05 0.09 0.21 -0.04 2.02 2.22 3gayB1 GLN 40 HG2 -0.04 0.02 -0.17 -0.04 2.40 2.17 3gayB1 GLN 40 HG3 -0.03 -0.04 0.07 -0.04 2.39 2.34 3gayB1 GLN 40 HE21 -0.03 -0.07 -0.02 -0.04 6.97 6.80 3gayB1 GLN 40 HE22 -0.04 0.05 0.01 -0.04 7.69 7.67 3gayB1 LEU 41 H -0.05 0.38 -0.34 -0.55 8.37 7.81 3gayB1 LEU 41 HA -0.05 0.13 0.66 -0.75 4.35 4.34 3gayB1 LEU 41 HB2 -0.03 0.04 0.00 -0.04 1.64 1.60 3gayB1 LEU 41 HB3 -0.04 -0.10 0.11 -0.04 1.64 1.57 3gayB1 LEU 41 HG -0.05 0.06 -0.02 -0.04 1.64 1.60 3gayB1 LEU 41 HD13 -0.04 -0.04 -0.01 -0.04 0.93 0.79 3gayB1 LEU 41 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 3gayB1 LYS 42 H -0.05 0.33 -0.54 -0.55 8.42 7.60 3gayB1 LYS 42 HA -0.05 0.09 0.35 -0.75 4.32 3.95 3gayB1 LYS 42 HB2 -0.07 -0.02 0.06 -0.04 1.87 1.81 3gayB1 LYS 42 HB3 -0.06 -0.07 0.15 -0.04 1.79 1.77 3gayB1 LYS 42 HG2 -0.04 0.05 0.03 -0.04 1.46 1.45 3gayB1 LYS 42 HG3 -0.05 0.09 -0.16 -0.04 1.46 1.30 3gayB1 LYS 42 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 3gayB1 LYS 42 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.57 3gayB1 LYS 42 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 3gayB1 LYS 42 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 3gayB1 SER 43 H -0.03 0.61 0.10 -0.55 8.46 8.60 3gayB1 SER 43 HA -0.01 0.16 1.01 -0.75 4.49 4.89 3gayB1 SER 43 HB2 0.00 -0.04 -0.37 -0.04 3.95 3.50 3gayB1 SER 43 HB3 0.02 -0.11 -0.01 -0.04 3.93 3.78 3gayB1 PRO 44 HA 0.06 0.28 0.59 -0.51 4.44 4.86 3gayB1 PRO 44 HB2 0.17 -0.07 -0.06 -0.04 2.28 2.28 3gayB1 PRO 44 HB3 0.19 0.07 0.08 -0.04 2.02 2.32 3gayB1 PRO 44 HG2 0.16 -0.07 -0.03 -0.04 2.03 2.05 3gayB1 PRO 44 HG3 0.28 0.08 -0.05 -0.04 2.03 2.30 3gayB1 PRO 44 HD2 0.03 0.24 0.24 -0.04 3.68 4.15 3gayB1 PRO 44 HD3 0.07 0.13 -0.12 -0.04 3.65 3.69 3gayB1 VAL 45 H 0.08 0.51 0.27 -0.55 8.24 8.55 3gayB1 VAL 45 HA 0.11 0.15 0.78 -0.75 4.13 4.41 3gayB1 VAL 45 HB 0.11 0.13 -0.40 -0.04 2.12 1.92 3gayB1 VAL 45 HG13 0.06 0.00 -0.18 -0.04 0.97 0.81 3gayB1 VAL 45 HG23 0.27 -0.02 -0.12 -0.04 0.95 1.04 3gayB1 ILE 46 H 0.01 0.45 0.25 -0.55 8.25 8.41 3gayB1 ILE 46 HA 0.01 0.22 0.95 -0.75 4.18 4.61 3gayB1 ILE 46 HB -0.12 -0.08 0.09 -0.04 1.89 1.74 3gayB1 ILE 46 HG12 -0.05 -0.01 -0.17 -0.04 1.49 1.21 3gayB1 ILE 46 HG13 -0.02 0.02 -0.44 -0.04 1.21 0.73 3gayB1 ILE 46 HG23 -0.09 -0.03 -0.33 -0.04 0.93 0.44 3gayB1 ILE 46 HD13 -0.13 0.01 -0.24 -0.04 0.88 0.47 3gayB1 LEU 47 H 0.02 0.76 0.30 -0.55 8.37 8.90 3gayB1 LEU 47 HA 0.10 0.22 0.93 -0.75 4.35 4.85 3gayB1 LEU 47 HB2 -0.01 -0.01 0.14 -0.04 1.64 1.72 3gayB1 LEU 47 HB3 0.04 -0.06 0.01 -0.04 1.64 1.59 3gayB1 LEU 47 HG 0.05 0.07 -0.16 -0.04 1.64 1.56 3gayB1 LEU 47 HD13 0.04 -0.00 -0.07 -0.04 0.93 0.85 3gayB1 LEU 47 HD23 0.11 0.01 -0.11 -0.04 0.89 0.86 3gayB1 GLN 48 H 0.08 0.60 0.08 -0.55 8.47 8.69 3gayB1 GLN 48 HA 0.08 0.34 1.36 -0.75 4.36 5.39 3gayB1 GLN 48 HB2 0.17 -0.08 -0.17 -0.04 2.15 2.03 3gayB1 GLN 48 HB3 0.23 0.04 -0.26 -0.04 2.02 1.99 3gayB1 GLN 48 HG2 0.03 0.05 -0.52 -0.04 2.40 1.92 3gayB1 GLN 48 HG3 0.07 -0.12 -0.34 -0.04 2.39 1.96 3gayB1 GLN 48 HE21 -0.05 -0.04 -0.15 -0.04 6.97 6.69 3gayB1 GLN 48 HE22 0.03 -0.08 -0.19 -0.04 7.69 7.41 3gayB1 CYS 49 H 0.16 0.68 0.33 -0.55 8.50 9.13 3gayB1 CYS 49 HA 0.12 0.14 1.03 -0.75 4.58 5.12 3gayB1 CYS 49 HB2 0.43 0.01 0.08 -0.04 2.97 3.45 3gayB1 CYS 49 HB3 0.22 -0.00 0.01 -0.04 2.97 3.15 3gayB1 SER 50 H 0.10 0.12 0.19 -0.55 8.46 8.31 3gayB1 SER 50 HA 0.10 0.36 0.70 -0.75 4.49 4.90 3gayB1 SER 50 HB2 0.07 0.04 0.16 -0.04 3.95 4.18 3gayB1 SER 50 HB3 0.08 0.06 0.07 -0.04 3.93 4.11 3gayB1 ARG 51 H 0.06 0.29 0.18 -0.55 8.46 8.43 3gayB1 ARG 51 HA 0.04 0.14 0.48 -0.75 4.34 4.25 3gayB1 ARG 51 HB2 0.04 0.00 0.13 -0.04 1.90 2.03 3gayB1 ARG 51 HB3 0.02 0.05 0.07 -0.04 1.80 1.91 3gayB1 ARG 51 HG2 0.01 -0.01 0.08 -0.04 1.67 1.71 3gayB1 ARG 51 HG3 0.02 0.03 0.05 -0.04 1.67 1.72 3gayB1 ARG 51 HD2 0.04 -0.09 0.15 -0.04 3.22 3.28 3gayB1 ARG 51 HD3 0.06 0.04 0.12 -0.04 3.22 3.41 3gayB1 GLY 52 H 0.05 0.07 -0.12 -0.55 8.43 7.87 3gayB1 GLY 52 HA2 0.06 0.14 0.42 -0.51 4.01 4.11 3gayB1 GLY 52 HA3 0.04 0.08 0.26 -0.51 4.01 3.87 3gayB1 ALA 53 H 0.07 -0.01 -0.25 -0.55 8.40 7.66 3gayB1 ALA 53 HA 0.11 0.09 0.53 -0.75 4.34 4.31 3gayB1 ALA 53 HB3 0.09 0.04 0.19 -0.04 1.41 1.70 3gayB1 LEU 54 H 0.10 0.44 -0.21 -0.55 8.37 8.15 3gayB1 LEU 54 HA 0.12 0.02 0.42 -0.75 4.35 4.16 3gayB1 LEU 54 HB2 0.05 0.09 0.15 -0.04 1.64 1.89 3gayB1 LEU 54 HB3 0.04 -0.02 0.02 -0.04 1.64 1.65 3gayB1 LEU 54 HG 0.13 0.03 -0.05 -0.04 1.64 1.72 3gayB1 LEU 54 HD13 -0.08 -0.00 -0.07 -0.04 0.93 0.73 3gayB1 LEU 54 HD23 0.16 -0.00 -0.02 -0.04 0.89 0.99 3gayB1 LYS 55 H 0.09 0.43 -0.23 -0.55 8.42 8.15 3gayB1 LYS 55 HA 0.06 0.04 0.43 -0.75 4.32 4.10 3gayB1 LYS 55 HB2 0.05 0.00 0.11 -0.04 1.87 1.99 3gayB1 LYS 55 HB3 0.09 0.05 0.19 -0.04 1.79 2.07 3gayB1 LYS 55 HG2 0.07 0.03 -0.17 -0.04 1.46 1.34 3gayB1 LYS 55 HG3 0.04 -0.01 0.04 -0.04 1.46 1.50 3gayB1 LYS 55 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.66 3gayB1 LYS 55 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 3gayB1 LYS 55 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 3gayB1 LYS 55 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 3gayB1 TYR 56 H 0.21 0.55 -0.06 -0.55 8.29 8.45 3gayB1 TYR 56 HA 0.03 0.02 0.38 -0.75 4.56 4.23 3gayB1 TYR 56 HB2 0.03 0.01 0.17 -0.04 3.06 3.23 3gayB1 TYR 56 HB3 0.04 0.07 0.23 -0.04 2.98 3.28 3gayB1 TYR 56 HD2 0.03 0.08 0.01 -0.04 7.15 7.23 3gayB1 TYR 56 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 3gayB1 SER 57 H 0.17 0.37 -0.37 -0.55 8.46 8.08 3gayB1 SER 57 HA -0.03 0.19 0.71 -0.75 4.49 4.60 3gayB1 SER 57 HB2 0.18 -0.21 0.07 -0.04 3.95 3.95 3gayB1 SER 57 HB3 0.18 0.13 0.04 -0.04 3.93 4.24 3gayB1 ASP 58 H 0.06 0.54 -0.35 -0.55 8.40 8.11 3gayB1 ASP 58 HA 0.06 0.08 0.37 -0.75 4.63 4.39 3gayB1 ASP 58 HB2 0.24 0.03 0.04 -0.04 2.71 2.98 3gayB1 ASP 58 HB3 0.08 -0.03 0.25 -0.04 2.70 2.96 3gayB1 MET 59 H 0.09 0.57 -0.25 -0.55 8.47 8.33 3gayB1 MET 59 HA 0.08 -0.06 0.35 -0.75 4.52 4.15 3gayB1 MET 59 HB2 0.02 0.14 -0.03 -0.04 2.15 2.23 3gayB1 MET 59 HB3 0.02 0.03 -0.01 -0.04 2.03 2.03 3gayB1 MET 59 HG2 0.02 -0.07 -0.03 -0.04 2.63 2.50 3gayB1 MET 59 HG3 0.03 0.03 -0.18 -0.04 2.56 2.40 3gayB1 MET 59 HE3 0.01 0.01 -0.09 -0.04 2.10 1.98 3gayB1 ILE 60 H -0.00 0.76 0.42 -0.55 8.25 8.88 3gayB1 ILE 60 HA -0.01 0.05 0.40 -0.75 4.18 3.87 3gayB1 ILE 60 HB -0.08 0.04 0.19 -0.04 1.89 2.00 3gayB1 ILE 60 HG12 -0.20 -0.04 -0.16 -0.04 1.49 1.05 3gayB1 ILE 60 HG13 -0.07 -0.01 0.09 -0.04 1.21 1.18 3gayB1 ILE 60 HG23 -0.32 0.07 0.09 -0.04 0.93 0.73 3gayB1 ILE 60 HD13 -0.12 0.01 0.02 -0.04 0.88 0.75 3gayB1 TYR 61 H 0.06 0.40 -0.14 -0.55 8.29 8.06 3gayB1 TYR 61 HA 0.03 0.06 0.41 -0.75 4.56 4.31 3gayB1 TYR 61 HB2 0.02 0.14 0.10 -0.04 3.06 3.27 3gayB1 TYR 61 HB3 0.02 -0.08 0.03 -0.04 2.98 2.91 3gayB1 TYR 61 HD2 -0.00 0.11 0.01 -0.04 7.15 7.22 3gayB1 TYR 61 HE2 -0.01 0.01 -0.00 -0.04 6.85 6.81 3gayB1 LEU 62 H 0.16 0.24 -0.33 -0.55 8.37 7.89 3gayB1 LEU 62 HA 0.13 0.01 0.38 -0.75 4.35 4.11 3gayB1 LEU 62 HB2 0.16 0.00 -0.02 -0.04 1.64 1.74 3gayB1 LEU 62 HB3 0.16 0.11 -0.01 -0.04 1.64 1.86 3gayB1 LEU 62 HG 0.12 0.01 -0.17 -0.04 1.64 1.57 3gayB1 LEU 62 HD13 0.12 -0.00 -0.28 -0.04 0.93 0.72 3gayB1 LEU 62 HD23 0.16 0.03 -0.18 -0.04 0.89 0.87 3gayB1 LYS 63 H 0.11 0.50 -0.09 -0.55 8.42 8.39 3gayB1 LYS 63 HA 0.13 0.03 0.36 -0.75 4.32 4.09 3gayB1 LYS 63 HB2 0.12 -0.00 0.10 -0.04 1.87 2.04 3gayB1 LYS 63 HB3 0.05 0.09 0.19 -0.04 1.79 2.08 3gayB1 LYS 63 HG2 0.06 -0.06 -0.26 -0.04 1.46 1.16 3gayB1 LYS 63 HG3 0.11 0.15 0.07 -0.04 1.46 1.75 3gayB1 LYS 63 HD2 0.06 -0.01 0.07 -0.04 1.69 1.77 3gayB1 LYS 63 HD3 0.03 -0.07 0.02 -0.04 1.68 1.62 3gayB1 LYS 63 HE2 0.03 -0.07 -0.03 -0.04 2.99 2.88 3gayB1 LYS 63 HE3 0.06 0.17 -0.00 -0.04 2.99 3.17 3gayB1 LYS 64 H 0.04 0.54 -0.12 -0.55 8.42 8.33 3gayB1 LYS 64 HA 0.03 0.06 0.45 -0.75 4.32 4.11 3gayB1 LYS 64 HB2 0.04 0.06 0.13 -0.04 1.87 2.05 3gayB1 LYS 64 HB3 0.03 -0.04 0.02 -0.04 1.79 1.75 3gayB1 LYS 64 HG2 -0.02 0.07 0.07 -0.04 1.46 1.54 3gayB1 LYS 64 HG3 -0.05 -0.04 0.00 -0.04 1.46 1.33 3gayB1 LYS 64 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 3gayB1 LYS 64 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 3gayB1 LYS 64 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 3gayB1 LYS 64 HE3 -0.04 -0.02 -0.00 -0.04 2.99 2.89 3gayB1 LEU 65 H 0.08 0.46 -0.26 -0.55 8.37 8.11 3gayB1 LEU 65 HA 0.05 0.01 0.40 -0.75 4.35 4.06 3gayB1 LEU 65 HB2 0.08 0.11 0.12 -0.04 1.64 1.90 3gayB1 LEU 65 HB3 0.06 -0.08 -0.09 -0.04 1.64 1.49 3gayB1 LEU 65 HG 0.10 0.18 0.04 -0.04 1.64 1.92 3gayB1 LEU 65 HD13 0.09 -0.04 -0.25 -0.04 0.93 0.69 3gayB1 LEU 65 HD23 0.05 -0.02 0.00 -0.04 0.89 0.89 3gayB1 CYS 66 H 0.05 0.59 -0.23 -0.55 8.50 8.36 3gayB1 CYS 66 HA 0.03 -0.03 0.44 -0.75 4.58 4.26 3gayB1 CYS 66 HB2 0.02 0.18 0.12 -0.04 2.97 3.25 3gayB1 CYS 66 HB3 -0.02 -0.01 -0.03 -0.04 2.97 2.87 3gayB1 GLU 67 H 0.03 0.52 -0.15 -0.55 8.60 8.45 3gayB1 GLU 67 HA 0.02 0.03 0.39 -0.75 4.29 3.98 3gayB1 GLU 67 HB2 0.02 0.12 0.19 -0.04 2.09 2.39 3gayB1 GLU 67 HB3 0.02 -0.04 -0.01 -0.04 1.99 1.91 3gayB1 GLU 67 HG2 0.03 -0.02 0.04 -0.04 2.34 2.34 3gayB1 GLU 67 HG3 0.03 0.21 0.06 -0.04 2.34 2.60 3gayB1 ALA 68 H 0.02 0.51 -0.20 -0.55 8.40 8.19 3gayB1 ALA 68 HA -0.00 0.02 0.42 -0.75 4.34 4.02 3gayB1 ALA 68 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 3gayB1 ALA 69 H 0.03 0.42 -0.17 -0.55 8.40 8.13 3gayB1 ALA 69 HA 0.08 -0.01 0.36 -0.75 4.34 4.01 3gayB1 ALA 69 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 3gayB1 LEU 70 H 0.03 0.55 -0.16 -0.55 8.37 8.24 3gayB1 LEU 70 HA 0.05 0.11 0.26 -0.75 4.35 4.01 3gayB1 LEU 70 HB2 0.02 0.08 0.14 -0.04 1.64 1.84 3gayB1 LEU 70 HB3 0.02 -0.05 -0.05 -0.04 1.64 1.52 3gayB1 LEU 70 HG 0.02 -0.03 -0.04 -0.04 1.64 1.56 3gayB1 LEU 70 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 3gayB1 LEU 70 HD23 0.03 -0.00 -0.11 -0.04 0.89 0.77 3gayB1 GLU 71 H 0.00 0.51 -0.23 -0.55 8.60 8.34 3gayB1 GLU 71 HA -0.01 0.03 0.46 -0.75 4.29 4.01 3gayB1 GLU 71 HB2 -0.01 0.00 0.08 -0.04 2.09 2.13 3gayB1 GLU 71 HB3 -0.02 0.04 0.14 -0.04 1.99 2.10 3gayB1 GLU 71 HG2 -0.03 0.01 -0.16 -0.04 2.34 2.12 3gayB1 GLU 71 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 3gayB1 LYS 72 H -0.07 0.54 -0.12 -0.55 8.42 8.22 3gayB1 LYS 72 HA -0.16 -0.01 0.43 -0.75 4.32 3.83 3gayB1 LYS 72 HB2 -0.17 -0.01 0.09 -0.04 1.87 1.74 3gayB1 LYS 72 HB3 -0.35 0.05 0.09 -0.04 1.79 1.54 3gayB1 LYS 72 HG2 -1.13 0.02 -0.17 -0.04 1.46 0.13 3gayB1 LYS 72 HG3 -0.29 -0.04 0.05 -0.04 1.46 1.14 3gayB1 LYS 72 HD2 -0.12 -0.05 -0.04 -0.04 1.69 1.44 3gayB1 LYS 72 HD3 -0.15 -0.02 -0.07 -0.04 1.68 1.39 3gayB1 LYS 72 HE2 -0.01 -0.07 -0.04 -0.04 2.99 2.83 3gayB1 LYS 72 HE3 0.00 0.01 -0.06 -0.04 2.99 2.91 3gayB1 HIS 73 H -0.00 0.45 -0.38 -0.55 8.41 7.93 3gayB1 HIS 73 HA -0.01 0.08 0.74 -0.75 4.63 4.69 3gayB1 HIS 73 HB2 0.00 0.11 0.12 -0.04 3.26 3.45 3gayB1 HIS 73 HB3 -0.00 -0.06 0.08 -0.04 3.20 3.18 3gayB1 HIS 73 HD2 0.00 -0.00 -0.04 -0.04 6.97 6.88 3gayB1 HIS 73 HE1 -0.01 -0.04 -0.09 -0.04 7.75 7.57 3gayB1 PRO 74 HA 0.03 0.20 0.45 -0.51 4.44 4.62 3gayB1 PRO 74 HB2 0.01 -0.04 0.02 -0.04 2.28 2.23 3gayB1 PRO 74 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 3gayB1 PRO 74 HG2 0.01 -0.04 0.02 -0.04 2.03 1.98 3gayB1 PRO 74 HG3 -0.00 0.00 0.04 -0.04 2.03 2.03 3gayB1 PRO 74 HD2 0.02 0.07 0.03 -0.04 3.68 3.76 3gayB1 PRO 74 HD3 -0.02 0.34 -0.27 -0.04 3.65 3.67 3gayB1 ASP 75 H 0.04 0.02 -0.36 -0.55 8.40 7.54 3gayB1 ASP 75 HA -0.01 0.16 0.55 -0.75 4.63 4.58 3gayB1 ASP 75 HB2 0.01 -0.04 -0.03 -0.04 2.71 2.61 3gayB1 ASP 75 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 3gayB1 ILE 76 H 0.03 0.38 -0.30 -0.55 8.25 7.81 3gayB1 ILE 76 HA -0.03 0.15 0.72 -0.75 4.18 4.27 3gayB1 ILE 76 HB 0.02 0.04 0.02 -0.04 1.89 1.94 3gayB1 ILE 76 HG12 0.01 -0.13 -0.13 -0.04 1.49 1.20 3gayB1 ILE 76 HG13 -0.09 -0.08 -0.07 -0.04 1.21 0.93 3gayB1 ILE 76 HG23 0.00 0.02 -0.22 -0.04 0.93 0.69 3gayB1 ILE 76 HD13 -0.05 0.04 -0.14 -0.04 0.88 0.70 3gayB1 PRO 77 HA 0.05 0.23 0.51 -0.51 4.44 4.72 3gayB1 PRO 77 HB2 0.13 -0.14 0.11 -0.04 2.28 2.34 3gayB1 PRO 77 HB3 0.18 -0.06 0.03 -0.04 2.02 2.12 3gayB1 PRO 77 HG2 -0.35 0.02 0.12 -0.04 2.03 1.79 3gayB1 PRO 77 HG3 -0.19 0.09 0.06 -0.04 2.03 1.95 3gayB1 PRO 77 HD2 -0.04 -0.08 0.20 -0.04 3.68 3.73 3gayB1 PRO 77 HD3 -0.09 0.40 0.28 -0.04 3.65 4.20 3gayB1 ILE 78 H 0.06 0.68 0.30 -0.55 8.25 8.74 3gayB1 ILE 78 HA 0.06 0.24 0.96 -0.75 4.18 4.68 3gayB1 ILE 78 HB 0.04 0.02 -0.02 -0.04 1.89 1.89 3gayB1 ILE 78 HG12 0.04 -0.08 -0.22 -0.04 1.49 1.20 3gayB1 ILE 78 HG13 0.04 0.26 -0.66 -0.04 1.21 0.81 3gayB1 ILE 78 HG23 0.03 -0.07 -0.25 -0.04 0.93 0.60 3gayB1 ILE 78 HD13 0.06 -0.03 -0.20 -0.04 0.88 0.67 3gayB1 CYS 79 H 0.04 0.58 0.33 -0.55 8.50 8.91 3gayB1 CYS 79 HA 0.05 0.28 0.96 -0.75 4.58 5.11 3gayB1 CYS 79 HB2 0.06 0.11 -0.17 -0.04 2.97 2.93 3gayB1 CYS 79 HB3 0.02 -0.05 0.07 -0.04 2.97 2.96 3gayB1 ILE 80 H -0.01 0.20 0.21 -0.55 8.25 8.10 3gayB1 ILE 80 HA -0.15 0.26 0.91 -0.75 4.18 4.44 3gayB1 ILE 80 HB -0.31 -0.09 0.15 -0.04 1.89 1.61 3gayB1 ILE 80 HG12 -0.07 0.04 -0.14 -0.04 1.49 1.28 3gayB1 ILE 80 HG13 -0.12 0.06 -0.08 -0.04 1.21 1.03 3gayB1 ILE 80 HG23 -0.99 -0.00 -0.13 -0.04 0.93 -0.23 3gayB1 ILE 80 HD13 -0.07 0.02 -0.14 -0.04 0.88 0.65 3gayB1 HIS 81 H -0.04 0.56 0.27 -0.55 8.41 8.66 3gayB1 HIS 81 HA 0.14 0.42 0.82 -0.75 4.63 5.25 3gayB1 HIS 81 HB2 0.02 0.02 -0.41 -0.04 3.26 2.85 3gayB1 HIS 81 HB3 0.00 0.00 -0.18 -0.04 3.20 2.98 3gayB1 HIS 81 HD2 0.01 -0.13 -0.45 -0.04 6.97 6.36 3gayB1 HIS 81 HE1 0.05 0.05 -0.46 -0.04 7.75 7.35 3gayB1 LEU 82 H 0.04 0.52 0.29 -0.55 8.37 8.67 3gayB1 LEU 82 HA 0.23 0.25 0.71 -0.75 4.35 4.79 3gayB1 LEU 82 HB2 -0.01 0.06 0.15 -0.04 1.64 1.81 3gayB1 LEU 82 HB3 -0.04 -0.11 0.31 -0.04 1.64 1.76 3gayB1 LEU 82 HG -0.02 -0.00 -0.33 -0.04 1.64 1.24 3gayB1 LEU 82 HD13 -0.02 0.06 -0.01 -0.04 0.93 0.92 3gayB1 LEU 82 HD23 -0.06 -0.00 -0.10 -0.04 0.89 0.68 3gayB1 ASP 83 H 0.07 0.47 0.08 -0.55 8.40 8.47 3gayB1 ASP 83 HA -0.04 0.09 0.53 -0.75 4.63 4.45 3gayB1 ASP 83 HB2 0.12 0.03 -0.19 -0.04 2.71 2.63 3gayB1 ASP 83 HB3 0.13 -0.11 -0.15 -0.04 2.70 2.53 3gayB1 HIS 84 H -0.20 0.13 0.05 -0.55 8.41 7.85 3gayB1 HIS 84 HA 0.08 0.04 0.25 -0.75 4.63 4.25 3gayB1 HIS 84 HB2 0.07 -0.02 -0.19 -0.04 3.26 3.07 3gayB1 HIS 84 HB3 0.07 0.05 0.15 -0.04 3.20 3.43 3gayB1 HIS 84 HD2 0.11 -0.06 -0.14 -0.04 6.97 6.84 3gayB1 HIS 84 HE1 0.05 0.03 -0.05 -0.04 7.75 7.73 3gayB1 GLY 85 H 0.01 0.34 -0.12 -0.55 8.43 8.12 3gayB1 GLY 85 HA2 0.03 -0.02 0.49 -0.51 4.01 4.00 3gayB1 GLY 85 HA3 0.01 0.13 0.34 -0.51 4.01 3.97 3gayB1 ASP 86 H 0.03 0.01 0.27 -0.55 8.40 8.16 3gayB1 ASP 86 HA 0.07 0.31 0.97 -0.75 4.63 5.22 3gayB1 ASP 86 HB2 0.06 0.04 0.11 -0.04 2.71 2.87 3gayB1 ASP 86 HB3 0.06 0.06 0.07 -0.04 2.70 2.84 3gayB1 THR 87 H 0.00 0.03 0.18 -0.55 8.28 7.94 3gayB1 THR 87 HA -0.01 0.33 0.87 -0.75 4.39 4.83 3gayB1 THR 87 HB -0.03 -0.01 0.14 -0.04 4.32 4.37 3gayB1 THR 87 HG23 0.01 0.04 -0.18 -0.04 1.22 1.05 3gayB1 LEU 88 H -0.05 0.28 0.15 -0.55 8.37 8.21 3gayB1 LEU 88 HA -0.08 0.12 0.43 -0.75 4.35 4.06 3gayB1 LEU 88 HB2 -0.09 0.10 0.10 -0.04 1.64 1.71 3gayB1 LEU 88 HB3 -0.10 -0.02 0.10 -0.04 1.64 1.58 3gayB1 LEU 88 HG -0.26 -0.03 -0.18 -0.04 1.64 1.12 3gayB1 LEU 88 HD13 -0.22 0.01 -0.00 -0.04 0.93 0.67 3gayB1 LEU 88 HD23 -0.17 0.03 -0.04 -0.04 0.89 0.67 3gayB1 GLU 89 H -0.06 0.08 -0.20 -0.55 8.60 7.88 3gayB1 GLU 89 HA -0.10 0.15 0.42 -0.75 4.29 4.00 3gayB1 GLU 89 HB2 -0.06 0.08 0.07 -0.04 2.09 2.15 3gayB1 GLU 89 HB3 -0.04 -0.06 0.06 -0.04 1.99 1.91 3gayB1 GLU 89 HG2 -0.03 0.05 -0.04 -0.04 2.34 2.28 3gayB1 GLU 89 HG3 -0.04 -0.03 -0.32 -0.04 2.34 1.92 3gayB1 SER 90 H -0.04 0.08 -0.17 -0.55 8.46 7.78 3gayB1 SER 90 HA -0.05 0.12 0.57 -0.75 4.49 4.38 3gayB1 SER 90 HB2 -0.03 0.04 0.10 -0.04 3.95 4.02 3gayB1 SER 90 HB3 -0.02 0.01 0.15 -0.04 3.93 4.03 3gayB1 VAL 91 H -0.05 0.39 -0.14 -0.55 8.24 7.88 3gayB1 VAL 91 HA -0.05 -0.00 0.45 -0.75 4.13 3.78 3gayB1 VAL 91 HB -0.05 0.13 0.18 -0.04 2.12 2.33 3gayB1 VAL 91 HG13 0.06 0.02 -0.15 -0.04 0.97 0.86 3gayB1 VAL 91 HG23 -0.02 -0.01 -0.07 -0.04 0.95 0.81 3gayB1 LYS 92 H -0.10 0.47 -0.18 -0.55 8.42 8.05 3gayB1 LYS 92 HA 0.06 0.08 0.37 -0.75 4.32 4.07 3gayB1 LYS 92 HB2 -0.12 0.04 0.15 -0.04 1.87 1.90 3gayB1 LYS 92 HB3 -0.08 0.00 0.00 -0.04 1.79 1.68 3gayB1 LYS 92 HG2 -0.77 0.03 -0.01 -0.04 1.46 0.66 3gayB1 LYS 92 HG3 -0.41 0.10 0.00 -0.04 1.46 1.12 3gayB1 LYS 92 HD2 -0.26 0.02 -0.02 -0.04 1.69 1.39 3gayB1 LYS 92 HD3 -0.65 0.02 -0.04 -0.04 1.68 0.96 3gayB1 LYS 92 HE2 -0.21 -0.10 -0.19 -0.04 2.99 2.44 3gayB1 LYS 92 HE3 -0.15 0.00 -0.03 -0.04 2.99 2.78 3gayB1 MET 93 H -0.07 0.41 -0.16 -0.55 8.47 8.10 3gayB1 MET 93 HA -0.06 0.05 0.42 -0.75 4.52 4.18 3gayB1 MET 93 HB2 -0.06 0.04 0.14 -0.04 2.15 2.22 3gayB1 MET 93 HB3 -0.10 0.09 0.18 -0.04 2.03 2.17 3gayB1 MET 93 HG2 -0.07 0.01 -0.00 -0.04 2.63 2.53 3gayB1 MET 93 HG3 -0.05 -0.03 -0.01 -0.04 2.56 2.43 3gayB1 MET 93 HE3 -0.03 -0.02 -0.03 -0.04 2.10 1.97 3gayB1 ALA 94 H -0.18 0.51 -0.15 -0.55 8.40 8.03 3gayB1 ALA 94 HA -0.78 -0.00 0.43 -0.75 4.34 3.23 3gayB1 ALA 94 HB3 -0.45 0.01 0.10 -0.04 1.41 1.02 3gayB1 ILE 95 H -0.04 0.60 -0.10 -0.55 8.25 8.16 3gayB1 ILE 95 HA 0.08 0.07 0.37 -0.75 4.18 3.94 3gayB1 ILE 95 HB 0.15 0.03 0.14 -0.04 1.89 2.16 3gayB1 ILE 95 HG12 0.09 0.02 -0.06 -0.04 1.49 1.50 3gayB1 ILE 95 HG13 0.08 0.09 0.04 -0.04 1.21 1.37 3gayB1 ILE 95 HG23 0.04 0.02 -0.11 -0.04 0.93 0.84 3gayB1 ILE 95 HD13 0.19 -0.02 -0.12 -0.04 0.88 0.89 3gayB1 ASP 96 H 0.00 0.65 -0.14 -0.55 8.40 8.36 3gayB1 ASP 96 HA 0.03 0.05 0.45 -0.75 4.63 4.40 3gayB1 ASP 96 HB2 -0.02 0.07 0.12 -0.04 2.71 2.85 3gayB1 ASP 96 HB3 0.01 -0.07 0.04 -0.04 2.70 2.63 3gayB1 LEU 97 H -0.06 0.34 -0.37 -0.55 8.37 7.73 3gayB1 LEU 97 HA 0.05 0.06 0.66 -0.75 4.35 4.37 3gayB1 LEU 97 HB2 -0.11 0.05 0.11 -0.04 1.64 1.65 3gayB1 LEU 97 HB3 0.18 -0.10 0.11 -0.04 1.64 1.79 3gayB1 LEU 97 HG -0.07 0.23 0.03 -0.04 1.64 1.79 3gayB1 LEU 97 HD13 -0.11 -0.06 -0.05 -0.04 0.93 0.67 3gayB1 LEU 97 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.81 3gayB1 GLY 98 H 0.10 0.51 -0.42 -0.55 8.43 8.06 3gayB1 GLY 98 HA2 0.10 0.05 0.27 -0.51 4.01 3.92 3gayB1 GLY 98 HA3 0.13 0.09 0.73 -0.51 4.01 4.45 3gayB1 PHE 99 H 0.44 0.35 -0.05 -0.55 8.34 8.53 3gayB1 PHE 99 HA 0.05 -0.00 0.32 -0.75 4.62 4.24 3gayB1 PHE 99 HB2 0.04 -0.02 -0.21 -0.04 3.15 2.92 3gayB1 PHE 99 HB3 0.05 0.01 0.04 -0.04 3.06 3.13 3gayB1 PHE 99 HD2 0.02 -0.00 -0.15 -0.04 7.28 7.11 3gayB1 PHE 99 HE2 0.03 -0.00 -0.16 -0.04 7.38 7.21 3gayB1 PHE 99 HZ 0.05 -0.07 -0.11 -0.04 7.32 7.14 3gayB1 SER 100 H 0.08 0.28 0.37 -0.55 8.46 8.64 3gayB1 SER 100 HA 0.12 0.26 0.90 -0.75 4.49 5.02 3gayB1 SER 100 HB2 0.10 -0.08 0.02 -0.04 3.95 3.95 3gayB1 SER 100 HB3 0.07 0.06 0.02 -0.04 3.93 4.04 3gayB1 SER 101 H 0.23 0.35 0.12 -0.55 8.46 8.61 3gayB1 SER 101 HA 0.20 0.23 0.80 -0.75 4.49 4.97 3gayB1 SER 101 HB2 0.18 -0.02 -0.36 -0.04 3.95 3.71 3gayB1 SER 101 HB3 0.36 -0.07 -0.23 -0.04 3.93 3.95 3gayB1 VAL 102 H 0.17 0.73 0.26 -0.55 8.24 8.85 3gayB1 VAL 102 HA -0.11 -0.06 0.89 -0.75 4.13 4.09 3gayB1 VAL 102 HB -0.01 -0.03 0.02 -0.04 2.12 2.05 3gayB1 VAL 102 HG13 0.07 0.00 -0.19 -0.04 0.97 0.81 3gayB1 VAL 102 HG23 0.05 0.04 -0.12 -0.04 0.95 0.88 3gayB1 MET 103 H -0.19 0.43 0.24 -0.55 8.47 8.40 3gayB1 MET 103 HA 0.08 0.32 1.05 -0.75 4.52 5.21 3gayB1 MET 103 HB2 0.06 0.02 0.03 -0.04 2.15 2.22 3gayB1 MET 103 HB3 -0.06 -0.26 0.13 -0.04 2.03 1.79 3gayB1 MET 103 HG2 0.01 0.07 -0.46 -0.04 2.63 2.21 3gayB1 MET 103 HG3 0.08 0.10 -0.23 -0.04 2.56 2.47 3gayB1 MET 103 HE3 -0.19 0.03 -0.22 -0.04 2.10 1.67 3gayB1 ILE 104 H 0.04 0.70 0.24 -0.55 8.25 8.67 3gayB1 ILE 104 HA 0.02 0.15 0.74 -0.75 4.18 4.33 3gayB1 ILE 104 HB 0.00 -0.01 -0.12 -0.04 1.89 1.72 3gayB1 ILE 104 HG12 -0.01 0.07 -0.26 -0.04 1.49 1.25 3gayB1 ILE 104 HG13 0.02 -0.05 -0.38 -0.04 1.21 0.77 3gayB1 ILE 104 HG23 0.02 0.02 0.07 -0.04 0.93 1.00 3gayB1 ILE 104 HD13 0.01 0.04 -0.43 -0.04 0.88 0.47 3gayB1 ASP 105 H 0.06 0.76 0.05 -0.55 8.40 8.72 3gayB1 ASP 105 HA 0.02 0.06 0.89 -0.75 4.63 4.85 3gayB1 ASP 105 HB2 0.07 -0.09 -0.05 -0.04 2.71 2.60 3gayB1 ASP 105 HB3 0.15 0.13 0.10 -0.04 2.70 3.04 3gayB1 ALA 106 H 0.04 0.27 0.12 -0.55 8.40 8.28 3gayB1 ALA 106 HA 0.26 0.20 0.80 -0.75 4.34 4.84 3gayB1 ALA 106 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 3gayB1 SER 107 H -0.01 0.05 -0.11 -0.55 8.46 7.85 3gayB1 SER 107 HA -0.11 0.19 0.43 -0.75 4.49 4.24 3gayB1 SER 107 HB2 -0.23 0.15 -0.05 -0.04 3.95 3.78 3gayB1 SER 107 HB3 -0.17 0.01 -0.01 -0.04 3.93 3.72 3gayB1 HIS 108 H -0.02 0.03 -0.31 -0.55 8.41 7.57 3gayB1 HIS 108 HA -0.05 0.18 0.69 -0.75 4.63 4.69 3gayB1 HIS 108 HB2 -0.15 -0.03 0.01 -0.04 3.26 3.05 3gayB1 HIS 108 HB3 -0.12 0.03 0.10 -0.04 3.20 3.17 3gayB1 HIS 108 HD2 -0.03 -0.02 -0.04 -0.04 6.97 6.83 3gayB1 HIS 108 HE1 -0.04 0.06 -0.02 -0.04 7.75 7.70 3gayB1 HIS 109 H 0.10 0.31 -0.38 -0.55 8.41 7.90 3gayB1 HIS 109 HA 0.04 0.13 0.65 -0.75 4.63 4.70 3gayB1 HIS 109 HB2 0.02 0.17 0.03 -0.04 3.26 3.44 3gayB1 HIS 109 HB3 0.03 -0.06 0.02 -0.04 3.20 3.15 3gayB1 HIS 109 HD2 0.03 -0.11 0.06 -0.04 6.97 6.91 3gayB1 HIS 109 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.71 3gayB1 PRO 110 HA 0.10 0.14 0.48 -0.51 4.44 4.64 3gayB1 PRO 110 HB2 0.10 -0.14 0.04 -0.04 2.28 2.24 3gayB1 PRO 110 HB3 0.09 0.08 0.13 -0.04 2.02 2.27 3gayB1 PRO 110 HG2 0.08 0.05 0.10 -0.04 2.03 2.22 3gayB1 PRO 110 HG3 0.07 0.13 0.08 -0.04 2.03 2.27 3gayB1 PRO 110 HD2 0.17 0.01 0.21 -0.04 3.68 4.02 3gayB1 PRO 110 HD3 0.14 0.21 0.24 -0.04 3.65 4.20 3gayB1 PHE 111 H 0.23 0.18 0.18 -0.55 8.34 8.38 3gayB1 PHE 111 HA 0.08 0.10 0.34 -0.75 4.62 4.39 3gayB1 PHE 111 HB2 0.03 0.05 0.17 -0.04 3.15 3.36 3gayB1 PHE 111 HB3 0.04 -0.04 0.15 -0.04 3.06 3.17 3gayB1 PHE 111 HD2 0.05 -0.02 -0.13 -0.04 7.28 7.14 3gayB1 PHE 111 HE2 0.09 0.09 -0.04 -0.04 7.38 7.49 3gayB1 PHE 111 HZ 0.12 0.03 -0.19 -0.04 7.32 7.23 3gayB1 ASP 112 H 0.25 0.11 -0.11 -0.55 8.40 8.10 3gayB1 ASP 112 HA 0.16 0.12 0.44 -0.75 4.63 4.59 3gayB1 ASP 112 HB2 0.10 -0.03 0.05 -0.04 2.71 2.78 3gayB1 ASP 112 HB3 0.07 0.05 -0.02 -0.04 2.70 2.76 3gayB1 GLU 113 H 0.07 0.20 -0.18 -0.55 8.60 8.15 3gayB1 GLU 113 HA -0.03 0.07 0.57 -0.75 4.29 4.15 3gayB1 GLU 113 HB2 0.03 -0.02 0.09 -0.04 2.09 2.15 3gayB1 GLU 113 HB3 0.06 0.10 0.08 -0.04 1.99 2.19 3gayB1 GLU 113 HG2 -0.10 0.02 0.02 -0.04 2.34 2.23 3gayB1 GLU 113 HG3 -0.34 -0.02 -0.06 -0.04 2.34 1.87 3gayB1 ASN 114 H 0.04 0.58 -0.18 -0.55 8.53 8.43 3gayB1 ASN 114 HA 0.03 -0.00 0.45 -0.75 4.76 4.48 3gayB1 ASN 114 HB2 0.03 0.14 -0.10 -0.04 2.88 2.91 3gayB1 ASN 114 HB3 0.01 0.09 0.08 -0.04 2.79 2.94 3gayB1 ASN 114 HD21 -0.33 0.38 0.14 -0.04 7.03 7.18 3gayB1 ASN 114 HD22 -0.20 -0.03 0.03 -0.04 7.74 7.50 3gayB1 VAL 115 H -0.07 0.57 -0.14 -0.55 8.24 8.05 3gayB1 VAL 115 HA -0.31 0.01 0.32 -0.75 4.13 3.40 3gayB1 VAL 115 HB -0.11 0.07 0.19 -0.04 2.12 2.23 3gayB1 VAL 115 HG13 -0.15 0.01 -0.16 -0.04 0.97 0.63 3gayB1 VAL 115 HG23 -0.54 0.03 0.02 -0.04 0.95 0.42 3gayB1 ARG 116 H -0.06 0.51 -0.12 -0.55 8.46 8.24 3gayB1 ARG 116 HA -0.07 0.06 0.37 -0.75 4.34 3.95 3gayB1 ARG 116 HB2 -0.04 0.09 0.17 -0.04 1.90 2.08 3gayB1 ARG 116 HB3 -0.06 0.00 0.19 -0.04 1.80 1.89 3gayB1 ARG 116 HG2 -0.05 -0.04 -0.12 -0.04 1.67 1.42 3gayB1 ARG 116 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 3gayB1 ARG 116 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 3gayB1 ARG 116 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 3gayB1 ILE 117 H -0.09 0.61 -0.10 -0.55 8.25 8.13 3gayB1 ILE 117 HA -0.07 -0.02 0.43 -0.75 4.18 3.76 3gayB1 ILE 117 HB -0.09 0.10 0.16 -0.04 1.89 2.03 3gayB1 ILE 117 HG12 -0.13 -0.08 0.06 -0.04 1.49 1.30 3gayB1 ILE 117 HG13 -0.17 0.11 0.13 -0.04 1.21 1.24 3gayB1 ILE 117 HG23 -0.05 -0.03 -0.13 -0.04 0.93 0.68 3gayB1 ILE 117 HD13 -0.45 -0.01 0.02 -0.04 0.88 0.40 3gayB1 THR 118 H -0.05 0.63 -0.11 -0.55 8.28 8.21 3gayB1 THR 118 HA -0.03 -0.07 0.40 -0.75 4.39 3.93 3gayB1 THR 118 HB -0.13 0.14 0.12 -0.04 4.32 4.40 3gayB1 THR 118 HG23 -0.04 -0.01 -0.12 -0.04 1.22 1.00 3gayB1 LYS 119 H -0.13 0.71 -0.05 -0.55 8.42 8.40 3gayB1 LYS 119 HA -0.14 0.12 0.44 -0.75 4.32 3.99 3gayB1 LYS 119 HB2 -0.09 0.06 0.16 -0.04 1.87 1.95 3gayB1 LYS 119 HB3 -0.08 -0.05 -0.01 -0.04 1.79 1.61 3gayB1 LYS 119 HG2 -0.14 0.11 0.20 -0.04 1.46 1.59 3gayB1 LYS 119 HG3 -0.17 0.03 0.06 -0.04 1.46 1.34 3gayB1 LYS 119 HD2 -0.09 0.05 0.02 -0.04 1.69 1.64 3gayB1 LYS 119 HD3 -0.07 -0.12 -0.01 -0.04 1.68 1.43 3gayB1 LYS 119 HE2 -0.05 -0.09 0.01 -0.04 2.99 2.81 3gayB1 LYS 119 HE3 -0.06 0.14 0.07 -0.04 2.99 3.10 3gayB1 GLU 120 H -0.07 0.46 -0.24 -0.55 8.60 8.21 3gayB1 GLU 120 HA -0.04 0.05 0.46 -0.75 4.29 4.01 3gayB1 GLU 120 HB2 -0.05 0.03 0.13 -0.04 2.09 2.17 3gayB1 GLU 120 HB3 -0.05 0.12 0.19 -0.04 1.99 2.21 3gayB1 GLU 120 HG2 -0.06 -0.07 -0.16 -0.04 2.34 2.01 3gayB1 GLU 120 HG3 -0.04 0.00 0.05 -0.04 2.34 2.31 3gayB1 VAL 121 H -0.06 0.42 -0.19 -0.55 8.24 7.87 3gayB1 VAL 121 HA -0.00 -0.04 0.42 -0.75 4.13 3.76 3gayB1 VAL 121 HB -0.04 0.17 0.13 -0.04 2.12 2.34 3gayB1 VAL 121 HG13 -0.01 -0.02 -0.23 -0.04 0.97 0.67 3gayB1 VAL 121 HG23 -0.04 -0.02 -0.06 -0.04 0.95 0.79 3gayB1 VAL 122 H -0.11 0.65 -0.06 -0.55 8.24 8.16 3gayB1 VAL 122 HA -0.35 -0.06 0.37 -0.75 4.13 3.33 3gayB1 VAL 122 HB -0.19 0.11 0.18 -0.04 2.12 2.18 3gayB1 VAL 122 HG13 -0.57 0.04 -0.11 -0.04 0.97 0.28 3gayB1 VAL 122 HG23 -0.22 -0.01 -0.13 -0.04 0.95 0.55 3gayB1 ALA 123 H -0.08 0.52 -0.23 -0.55 8.40 8.07 3gayB1 ALA 123 HA -0.05 0.08 0.33 -0.75 4.34 3.94 3gayB1 ALA 123 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 3gayB1 TYR 124 H 0.10 0.34 -0.16 -0.55 8.29 8.02 3gayB1 TYR 124 HA -0.03 0.05 0.45 -0.75 4.56 4.28 3gayB1 TYR 124 HB2 -0.04 0.01 0.12 -0.04 3.06 3.11 3gayB1 TYR 124 HB3 -0.05 0.02 0.14 -0.04 2.98 3.05 3gayB1 TYR 124 HD2 -0.02 0.01 -0.11 -0.04 7.15 6.98 3gayB1 TYR 124 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 3gayB1 ALA 125 H 0.04 0.67 -0.02 -0.55 8.40 8.54 3gayB1 ALA 125 HA -0.03 -0.01 0.42 -0.75 4.34 3.96 3gayB1 ALA 125 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 3gayB1 HIS 126 H -0.11 0.63 -0.06 -0.55 8.41 8.32 3gayB1 HIS 126 HA -0.38 0.02 0.40 -0.75 4.63 3.92 3gayB1 HIS 126 HB2 -0.27 0.24 0.14 -0.04 3.26 3.34 3gayB1 HIS 126 HB3 -0.52 0.00 0.03 -0.04 3.20 2.66 3gayB1 HIS 126 HD2 -0.37 0.27 -0.09 -0.04 6.97 6.73 3gayB1 HIS 126 HE1 -0.04 0.34 0.06 -0.04 7.75 8.07 3gayB1 ALA 127 H -0.06 0.32 -0.45 -0.55 8.40 7.66 3gayB1 ALA 127 HA -0.00 0.05 0.39 -0.75 4.34 4.02 3gayB1 ALA 127 HB3 -0.11 0.04 0.11 -0.04 1.41 1.41 3gayB1 ARG 128 H -0.10 0.34 -0.45 -0.55 8.46 7.71 3gayB1 ARG 128 HA -0.07 0.14 0.84 -0.75 4.34 4.50 3gayB1 ARG 128 HB2 -0.08 0.04 0.10 -0.04 1.90 1.92 3gayB1 ARG 128 HB3 -0.05 -0.06 0.13 -0.04 1.80 1.77 3gayB1 ARG 128 HG2 -0.17 0.03 -0.14 -0.04 1.67 1.35 3gayB1 ARG 128 HG3 -0.37 0.14 -0.01 -0.04 1.67 1.40 3gayB1 ARG 128 HD2 -0.21 -0.05 -0.04 -0.04 3.22 2.88 3gayB1 ARG 128 HD3 -0.14 -0.05 -0.03 -0.04 3.22 2.97 3gayB1 GLY 129 H 0.04 0.45 -0.31 -0.55 8.43 8.07 3gayB1 GLY 129 HA2 0.16 0.06 0.07 -0.51 4.01 3.79 3gayB1 GLY 129 HA3 -0.02 0.20 0.50 -0.51 4.01 4.17 3gayB1 VAL 130 H 0.06 0.31 -0.37 -0.55 8.24 7.69 3gayB1 VAL 130 HA 0.13 0.10 0.47 -0.75 4.13 4.08 3gayB1 VAL 130 HB 0.06 0.01 0.02 -0.04 2.12 2.18 3gayB1 VAL 130 HG13 0.13 -0.03 -0.43 -0.04 0.97 0.60 3gayB1 VAL 130 HG23 0.07 0.03 -0.09 -0.04 0.95 0.92 3gayB1 SER 131 H 0.19 0.43 0.37 -0.55 8.46 8.91 3gayB1 SER 131 HA 0.29 0.22 0.57 -0.75 4.49 4.82 3gayB1 SER 131 HB2 0.18 -0.10 0.14 -0.04 3.95 4.13 3gayB1 SER 131 HB3 0.19 0.05 0.09 -0.04 3.93 4.22 3gayB1 VAL 132 H 0.21 0.18 0.22 -0.55 8.24 8.30 3gayB1 VAL 132 HA 0.11 0.31 1.11 -0.75 4.13 4.91 3gayB1 VAL 132 HB -0.05 -0.00 0.10 -0.04 2.12 2.13 3gayB1 VAL 132 HG13 0.00 -0.02 -0.24 -0.04 0.97 0.67 3gayB1 VAL 132 HG23 -0.07 0.04 -0.27 -0.04 0.95 0.61 3gayB1 GLU 133 H 0.14 0.64 0.39 -0.55 8.60 9.23 3gayB1 GLU 133 HA 0.10 0.35 0.92 -0.75 4.29 4.91 3gayB1 GLU 133 HB2 0.15 -0.00 -0.12 -0.04 2.09 2.07 3gayB1 GLU 133 HB3 0.24 -0.10 0.05 -0.04 1.99 2.14 3gayB1 GLU 133 HG2 0.10 0.06 -0.30 -0.04 2.34 2.16 3gayB1 GLU 133 HG3 0.08 0.05 -0.26 -0.04 2.34 2.18 3gayB1 ALA 134 H 0.10 0.51 0.32 -0.55 8.40 8.78 3gayB1 ALA 134 HA 0.07 0.27 0.88 -0.75 4.34 4.80 3gayB1 ALA 134 HB3 0.25 0.00 0.05 -0.04 1.41 1.67 3gayB1 GLU 135 H -0.05 0.21 0.24 -0.55 8.60 8.46 3gayB1 GLU 135 HA -0.13 0.29 1.12 -0.75 4.29 4.81 3gayB1 GLU 135 HB2 -0.16 -0.06 -0.16 -0.04 2.09 1.67 3gayB1 GLU 135 HB3 -0.12 -0.18 0.09 -0.04 1.99 1.73 3gayB1 GLU 135 HG2 -0.19 0.15 -0.33 -0.04 2.34 1.93 3gayB1 GLU 135 HG3 -0.17 0.20 -0.18 -0.04 2.34 2.15 3gayB1 LEU 136 H -0.23 0.51 0.22 -0.55 8.37 8.31 3gayB1 LEU 136 HA -0.39 0.12 0.89 -0.75 4.35 4.22 3gayB1 LEU 136 HB2 -0.88 0.02 -0.07 -0.04 1.64 0.67 3gayB1 LEU 136 HB3 -0.26 0.01 0.12 -0.04 1.64 1.46 3gayB1 LEU 136 HG -0.11 -0.03 -0.17 -0.04 1.64 1.29 3gayB1 LEU 136 HD13 -0.25 -0.00 0.05 -0.04 0.93 0.69 3gayB1 LEU 136 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 3gayB1 GLY 137 H -0.16 0.16 0.09 -0.55 8.43 7.97 3gayB1 GLY 137 HA2 -0.08 0.09 0.35 -0.51 4.01 3.86 3gayB1 GLY 137 HA3 -0.09 0.09 0.83 -0.51 4.01 4.33 3gayB1 THR 138 H -0.09 0.53 0.29 -0.55 8.28 8.47 3gayB1 THR 138 HA -0.20 0.15 1.06 -0.75 4.39 4.65 3gayB1 THR 138 HB -0.14 0.01 0.04 -0.04 4.32 4.20 3gayB1 THR 138 HG23 -0.29 -0.01 -0.17 -0.04 1.22 0.71 3gayB1 LEU 139 H -0.11 0.05 0.11 -0.55 8.37 7.87 3gayB1 LEU 139 HA -0.08 0.08 0.47 -0.75 4.35 4.06 3gayB1 LEU 139 HB2 -0.16 -0.04 0.07 -0.04 1.64 1.47 3gayB1 LEU 139 HB3 -0.19 0.01 0.10 -0.04 1.64 1.52 3gayB1 LEU 139 HG -0.16 0.01 -0.02 -0.04 1.64 1.43 3gayB1 LEU 139 HD13 -0.46 -0.04 -0.09 -0.04 0.93 0.31 3gayB1 LEU 139 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.64 3gayB1 GLY 140 H -0.06 0.56 0.22 -0.55 8.43 8.60 3gayB1 GLY 140 HA2 -0.05 -0.06 0.27 -0.51 4.01 3.67 3gayB1 GLY 140 HA3 -0.03 0.16 0.57 -0.51 4.01 4.20 3gayB1 GLY 141 H -0.04 0.10 0.08 -0.55 8.43 8.02 3gayB1 GLY 141 HA2 -0.00 0.29 0.65 -0.51 4.01 4.44 3gayB1 GLY 141 HA3 -0.04 0.06 0.35 -0.51 4.01 3.88 3gayB1 ILE 142 H 0.08 0.22 0.25 -0.55 8.25 8.25 3gayB1 ILE 142 HA 0.03 0.11 0.43 -0.75 4.18 3.99 3gayB1 ILE 142 HB 0.07 0.01 0.15 -0.04 1.89 2.09 3gayB1 ILE 142 HG12 0.03 -0.00 -0.06 -0.04 1.49 1.42 3gayB1 ILE 142 HG13 0.06 -0.04 0.08 -0.04 1.21 1.27 3gayB1 ILE 142 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 3gayB1 ILE 142 HD13 0.05 0.05 -0.22 -0.04 0.88 0.72 3gayB1 GLU 143 H 0.07 0.06 -0.05 -0.55 8.60 8.14 3gayB1 GLU 143 HA 0.05 0.00 0.19 -0.75 4.29 3.78 3gayB1 GLU 143 HB2 0.02 0.25 -0.43 -0.04 2.09 1.89 3gayB1 GLU 143 HB3 0.02 0.02 0.29 -0.04 1.99 2.28 3gayB1 GLU 143 HG2 0.03 -0.06 -0.02 -0.04 2.34 2.25 3gayB1 GLU 143 HG3 0.02 0.00 -0.17 -0.04 2.34 2.15 3gayB1 ASN 148 HA 0.00 -0.13 0.28 -0.75 4.76 4.16 3gayB1 ASN 148 HB2 0.01 0.01 0.74 -0.04 2.88 3.59 3gayB1 ASN 148 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 3gayB1 ASN 148 HD21 0.01 0.14 0.05 -0.04 7.03 7.18 3gayB1 ASN 148 HD22 0.01 -0.03 0.07 -0.04 7.74 7.75 3gayB1 THR 149 H 0.00 0.08 0.07 -0.55 8.28 7.88 3gayB1 THR 149 HA 0.01 0.23 0.65 -0.75 4.39 4.52 3gayB1 THR 149 HB 0.02 -0.01 0.15 -0.04 4.32 4.43 3gayB1 THR 149 HG23 0.00 0.01 -0.02 -0.04 1.22 1.17 3gayB1 VAL 150 H 0.00 0.12 -0.40 -0.55 8.24 7.41 3gayB1 VAL 150 HA -0.01 0.08 0.40 -0.75 4.13 3.85 3gayB1 VAL 150 HB 0.00 0.03 -0.10 -0.04 2.12 2.01 3gayB1 VAL 150 HG13 -0.01 0.02 -0.42 -0.04 0.97 0.52 3gayB1 VAL 150 HG23 -0.00 0.04 -0.21 -0.04 0.95 0.73 3gayB1 GLN 151 H -0.03 0.15 0.09 -0.55 8.47 8.13 3gayB1 GLN 151 HA -0.01 0.20 0.90 -0.75 4.36 4.69 3gayB1 GLN 151 HB2 -0.04 -0.18 0.23 -0.04 2.15 2.12 3gayB1 GLN 151 HB3 -0.02 0.03 0.08 -0.04 2.02 2.08 3gayB1 GLN 151 HG2 -0.00 0.07 -0.20 -0.04 2.40 2.23 3gayB1 GLN 151 HG3 -0.01 0.13 -0.30 -0.04 2.39 2.16 3gayB1 GLN 151 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 3gayB1 GLN 151 HE22 0.01 0.10 -0.03 -0.04 7.69 7.73 3gayB1 LEU 152 H -0.01 0.19 -0.00 -0.55 8.37 8.00 3gayB1 LEU 152 HA -0.02 0.06 0.49 -0.75 4.35 4.12 3gayB1 LEU 152 HB2 -0.00 -0.01 0.01 -0.04 1.64 1.59 3gayB1 LEU 152 HB3 -0.00 0.08 0.09 -0.04 1.64 1.76 3gayB1 LEU 152 HG -0.00 0.01 -0.11 -0.04 1.64 1.50 3gayB1 LEU 152 HD13 0.01 0.00 -0.06 -0.04 0.93 0.84 3gayB1 LEU 152 HD23 0.01 -0.01 -0.21 -0.04 0.89 0.63 3gayB1 THR 153 H -0.02 0.52 0.36 -0.55 8.28 8.59 3gayB1 THR 153 HA -0.03 0.04 0.34 -0.75 4.39 3.99 3gayB1 THR 153 HB -0.02 -0.00 0.15 -0.04 4.32 4.40 3gayB1 THR 153 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 3gayB1 GLU 154 H -0.00 0.13 0.16 -0.55 8.60 8.34 3gayB1 GLU 154 HA -0.00 0.20 0.66 -0.75 4.29 4.39 3gayB1 GLU 154 HB2 -0.00 0.12 0.11 -0.04 2.09 2.28 3gayB1 GLU 154 HB3 0.01 -0.05 0.22 -0.04 1.99 2.12 3gayB1 GLU 154 HG2 -0.02 0.09 0.03 -0.04 2.34 2.40 3gayB1 GLU 154 HG3 -0.00 -0.39 -0.06 -0.04 2.34 1.85 3gayB1 PRO 155 HA 0.02 0.07 0.23 -0.51 4.44 4.24 3gayB1 PRO 155 HB2 0.01 0.01 0.04 -0.04 2.28 2.30 3gayB1 PRO 155 HB3 0.01 0.09 -0.08 -0.04 2.02 2.00 3gayB1 PRO 155 HG2 0.00 0.04 0.10 -0.04 2.03 2.12 3gayB1 PRO 155 HG3 0.00 0.10 0.06 -0.04 2.03 2.14 3gayB1 PRO 155 HD2 0.00 0.07 0.28 -0.04 3.68 3.99 3gayB1 PRO 155 HD3 0.00 0.65 0.21 -0.04 3.65 4.47 3gayB1 GLN 156 H 0.01 0.13 -0.13 -0.55 8.47 7.94 3gayB1 GLN 156 HA 0.02 0.17 0.48 -0.75 4.36 4.27 3gayB1 GLN 156 HB2 -0.01 -0.03 0.04 -0.04 2.15 2.10 3gayB1 GLN 156 HB3 -0.00 0.05 0.04 -0.04 2.02 2.07 3gayB1 GLN 156 HG2 0.00 -0.06 0.03 -0.04 2.40 2.33 3gayB1 GLN 156 HG3 -0.00 0.03 0.02 -0.04 2.39 2.40 3gayB1 GLN 156 HE21 0.00 0.07 -0.01 -0.04 6.97 6.99 3gayB1 GLN 156 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 3gayB1 ASP 157 H 0.02 0.13 -0.25 -0.55 8.40 7.76 3gayB1 ASP 157 HA 0.03 0.08 0.56 -0.75 4.63 4.56 3gayB1 ASP 157 HB2 0.06 0.14 0.15 -0.04 2.71 3.01 3gayB1 ASP 157 HB3 0.19 -0.03 0.01 -0.04 2.70 2.83 3gayB1 ALA 158 H 0.07 0.38 -0.18 -0.55 8.40 8.13 3gayB1 ALA 158 HA 0.12 -0.03 0.40 -0.75 4.34 4.09 3gayB1 ALA 158 HB3 0.04 0.05 0.01 -0.04 1.41 1.46 3gayB1 LYS 159 H 0.08 0.30 -0.37 -0.55 8.42 7.87 3gayB1 LYS 159 HA 0.07 0.13 0.31 -0.75 4.32 4.07 3gayB1 LYS 159 HB2 0.04 0.01 0.00 -0.04 1.87 1.87 3gayB1 LYS 159 HB3 0.05 0.07 0.16 -0.04 1.79 2.03 3gayB1 LYS 159 HG2 0.04 -0.07 -0.19 -0.04 1.46 1.19 3gayB1 LYS 159 HG3 0.03 0.21 0.01 -0.04 1.46 1.67 3gayB1 LYS 159 HD2 0.02 -0.02 0.04 -0.04 1.69 1.68 3gayB1 LYS 159 HD3 0.02 -0.09 0.02 -0.04 1.68 1.59 3gayB1 LYS 159 HE2 0.01 0.19 0.05 -0.04 2.99 3.20 3gayB1 LYS 159 HE3 0.01 -0.06 0.02 -0.04 2.99 2.92 3gayB1 LYS 160 H 0.12 0.32 -0.13 -0.55 8.42 8.18 3gayB1 LYS 160 HA 0.10 0.07 0.36 -0.75 4.32 4.10 3gayB1 LYS 160 HB2 0.20 0.01 0.17 -0.04 1.87 2.21 3gayB1 LYS 160 HB3 0.21 -0.04 0.01 -0.04 1.79 1.92 3gayB1 LYS 160 HG2 0.04 0.00 0.04 -0.04 1.46 1.50 3gayB1 LYS 160 HG3 0.05 0.10 0.10 -0.04 1.46 1.67 3gayB1 LYS 160 HD2 -0.07 -0.06 0.02 -0.04 1.69 1.54 3gayB1 LYS 160 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 3gayB1 LYS 160 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 3gayB1 LYS 160 HE3 -0.01 0.06 -0.01 -0.04 2.99 2.99 3gayB1 PHE 161 H 0.41 0.59 -0.20 -0.55 8.34 8.59 3gayB1 PHE 161 HA -0.05 -0.03 0.36 -0.75 4.62 4.15 3gayB1 PHE 161 HB2 -0.01 -0.03 0.07 -0.04 3.15 3.14 3gayB1 PHE 161 HB3 0.02 0.10 0.12 -0.04 3.06 3.26 3gayB1 PHE 161 HD2 -0.42 0.04 -0.15 -0.04 7.28 6.71 3gayB1 PHE 161 HE2 -0.17 -0.06 -0.25 -0.04 7.38 6.86 3gayB1 PHE 161 HZ -0.11 -0.05 -0.12 -0.04 7.32 7.01 3gayB1 VAL 162 H 0.20 0.63 -0.13 -0.55 8.24 8.39 3gayB1 VAL 162 HA -0.02 -0.11 0.42 -0.75 4.13 3.67 3gayB1 VAL 162 HB 0.07 0.15 0.15 -0.04 2.12 2.45 3gayB1 VAL 162 HG13 0.03 0.03 -0.13 -0.04 0.97 0.87 3gayB1 VAL 162 HG23 0.15 -0.01 -0.05 -0.04 0.95 1.00 3gayB1 GLU 163 H 0.04 0.55 -0.11 -0.55 8.60 8.53 3gayB1 GLU 163 HA 0.00 0.07 0.44 -0.75 4.29 4.05 3gayB1 GLU 163 HB2 0.04 0.06 0.16 -0.04 2.09 2.30 3gayB1 GLU 163 HB3 0.01 -0.07 -0.02 -0.04 1.99 1.87 3gayB1 GLU 163 HG2 0.01 -0.02 0.05 -0.04 2.34 2.34 3gayB1 GLU 163 HG3 0.03 0.11 0.07 -0.04 2.34 2.50 3gayB1 LEU 164 H -0.05 0.44 -0.23 -0.55 8.37 7.97 3gayB1 LEU 164 HA -0.04 0.07 0.48 -0.75 4.35 4.11 3gayB1 LEU 164 HB2 -0.15 0.05 0.11 -0.04 1.64 1.62 3gayB1 LEU 164 HB3 -0.09 -0.09 0.04 -0.04 1.64 1.46 3gayB1 LEU 164 HG 0.06 0.12 0.03 -0.04 1.64 1.80 3gayB1 LEU 164 HD13 0.21 -0.05 -0.09 -0.04 0.93 0.96 3gayB1 LEU 164 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 3gayB1 THR 165 H -0.24 0.33 -0.16 -0.55 8.28 7.66 3gayB1 THR 165 HA -0.21 0.20 0.98 -0.75 4.39 4.60 3gayB1 THR 165 HB -0.31 -0.09 -0.09 -0.04 4.32 3.79 3gayB1 THR 165 HG23 -0.88 0.01 -0.03 -0.04 1.22 0.27 3gayB1 GLY 166 H -0.09 0.68 0.12 -0.55 8.43 8.60 3gayB1 GLY 166 HA2 0.03 0.10 0.32 -0.51 4.01 3.95 3gayB1 GLY 166 HA3 0.02 0.08 0.45 -0.51 4.01 4.04 3gayB1 VAL 167 H -0.06 -0.05 -0.22 -0.55 8.24 7.36 3gayB1 VAL 167 HA 0.01 0.04 0.38 -0.75 4.13 3.81 3gayB1 VAL 167 HB 0.07 0.07 0.05 -0.04 2.12 2.28 3gayB1 VAL 167 HG13 -0.02 -0.04 -0.15 -0.04 0.97 0.73 3gayB1 VAL 167 HG23 0.10 -0.02 -0.18 -0.04 0.95 0.81 3gayB1 ASP 168 H 0.13 0.24 0.34 -0.55 8.40 8.57 3gayB1 ASP 168 HA 0.10 0.22 0.58 -0.75 4.63 4.78 3gayB1 ASP 168 HB2 0.14 -0.09 0.05 -0.04 2.71 2.77 3gayB1 ASP 168 HB3 0.10 -0.03 0.08 -0.04 2.70 2.81 3gayB1 ALA 169 H 0.08 0.28 0.12 -0.55 8.40 8.33 3gayB1 ALA 169 HA 0.02 0.41 0.58 -0.75 4.34 4.59 3gayB1 ALA 169 HB3 0.01 -0.04 -0.23 -0.04 1.41 1.12 3gayB1 LEU 170 H 0.02 0.64 0.21 -0.55 8.37 8.69 3gayB1 LEU 170 HA 0.06 0.14 1.08 -0.75 4.35 4.88 3gayB1 LEU 170 HB2 0.08 0.05 -0.17 -0.04 1.64 1.56 3gayB1 LEU 170 HB3 0.02 0.06 0.05 -0.04 1.64 1.73 3gayB1 LEU 170 HG -0.03 0.04 -0.34 -0.04 1.64 1.27 3gayB1 LEU 170 HD13 -0.02 0.00 -0.15 -0.04 0.93 0.72 3gayB1 LEU 170 HD23 0.03 0.00 -0.08 -0.04 0.89 0.80 3gayB1 ALA 171 H 0.01 0.75 0.38 -0.55 8.40 9.00 3gayB1 ALA 171 HA 0.06 0.12 0.80 -0.75 4.34 4.57 3gayB1 ALA 171 HB3 0.01 -0.05 -0.00 -0.04 1.41 1.32 3gayB1 VAL 172 H 0.02 0.46 0.34 -0.55 8.24 8.51 3gayB1 VAL 172 HA -0.05 0.25 0.90 -0.75 4.13 4.47 3gayB1 VAL 172 HB -0.02 -0.02 -0.01 -0.04 2.12 2.03 3gayB1 VAL 172 HG13 -0.02 0.05 -0.13 -0.04 0.97 0.83 3gayB1 VAL 172 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 3gayB1 ALA 173 H -0.04 0.25 0.20 -0.55 8.40 8.26 3gayB1 ALA 173 HA -0.03 0.09 0.86 -0.75 4.34 4.50 3gayB1 ALA 173 HB3 -0.06 0.06 -0.07 -0.04 1.41 1.29 3gayB1 ILE 174 H 0.01 0.13 0.12 -0.55 8.25 7.96 3gayB1 ILE 174 HA 0.01 0.25 0.92 -0.75 4.18 4.61 3gayB1 ILE 174 HB 0.03 -0.18 0.07 -0.04 1.89 1.77 3gayB1 ILE 174 HG12 0.02 0.05 -0.09 -0.04 1.49 1.44 3gayB1 ILE 174 HG13 0.05 -0.03 -0.14 -0.04 1.21 1.04 3gayB1 ILE 174 HG23 0.01 0.02 -0.25 -0.04 0.93 0.66 3gayB1 ILE 174 HD13 0.03 0.01 -0.10 -0.04 0.88 0.78 3gayB1 GLY 175 H 0.01 0.15 0.07 -0.55 8.43 8.12 3gayB1 GLY 175 HA2 0.03 0.23 0.44 -0.51 4.01 4.20 3gayB1 GLY 175 HA3 0.09 0.15 0.93 -0.51 4.01 4.66 3gayB1 THR 176 H 0.03 -0.10 0.01 -0.55 8.28 7.67 3gayB1 THR 176 HA 0.03 0.21 0.72 -0.75 4.39 4.60 3gayB1 THR 176 HB 0.05 0.26 0.16 -0.04 4.32 4.75 3gayB1 THR 176 HG23 0.11 -0.02 -0.09 -0.04 1.22 1.17 3gayB1 SER 177 H -0.08 0.45 0.25 -0.55 8.46 8.53 3gayB1 SER 177 HA -0.13 0.01 0.67 -0.75 4.49 4.28 3gayB1 SER 177 HB2 -0.07 0.00 0.02 -0.04 3.95 3.87 3gayB1 SER 177 HB3 -0.10 -0.06 -0.26 -0.04 3.93 3.47 3gayB1 HIS 178 H -0.10 0.11 0.08 -0.55 8.41 7.96 3gayB1 HIS 178 HA 0.03 -0.04 0.59 -0.75 4.63 4.45 3gayB1 HIS 178 HB2 0.00 0.08 0.05 -0.04 3.26 3.35 3gayB1 HIS 178 HB3 0.02 -0.05 0.05 -0.04 3.20 3.18 3gayB1 HIS 178 HD2 0.12 -0.13 -0.00 -0.04 6.97 6.92 3gayB1 HIS 178 HE1 -0.39 0.05 -0.03 -0.04 7.75 7.34 3gayB1 GLY 179 H 0.09 -0.07 0.17 -0.55 8.43 8.08 3gayB1 GLY 179 HA2 0.03 -0.03 0.32 -0.51 4.01 3.83 3gayB1 GLY 179 HA3 0.07 0.25 0.64 -0.51 4.01 4.45 3gayB1 ALA 180 H -0.06 0.18 0.10 -0.55 8.40 8.07 3gayB1 ALA 180 HA -0.17 0.14 0.61 -0.75 4.34 4.17 3gayB1 ALA 180 HB3 -0.44 0.01 0.05 -0.04 1.41 0.99 3gayB1 TYR 181 H 0.02 0.10 -0.35 -0.55 8.29 7.50 3gayB1 TYR 181 HA 0.01 0.18 0.84 -0.75 4.56 4.83 3gayB1 TYR 181 HB2 -0.02 -0.02 0.07 -0.04 3.06 3.06 3gayB1 TYR 181 HB3 -0.01 0.12 0.03 -0.04 2.98 3.08 3gayB1 TYR 181 HD2 0.01 0.09 -0.24 -0.04 7.15 6.97 3gayB1 TYR 181 HE2 0.01 -0.08 -0.14 -0.04 6.85 6.61 3gayB1 LYS 182 H -0.07 0.55 -0.07 -0.55 8.42 8.28 3gayB1 LYS 182 HA -0.26 0.04 0.37 -0.75 4.32 3.71 3gayB1 LYS 182 HB2 -0.45 0.08 -0.08 -0.04 1.87 1.38 3gayB1 LYS 182 HB3 -0.84 -0.07 0.03 -0.04 1.79 0.86 3gayB1 LYS 182 HG2 -0.11 0.01 -0.15 -0.04 1.46 1.17 3gayB1 LYS 182 HG3 -0.07 0.08 -0.02 -0.04 1.46 1.42 3gayB1 LYS 182 HD2 0.11 -0.10 -0.00 -0.04 1.69 1.66 3gayB1 LYS 182 HD3 -0.03 -0.02 0.13 -0.04 1.68 1.73 3gayB1 LYS 182 HE2 0.04 -0.09 -0.01 -0.04 2.99 2.88 3gayB1 LYS 182 HE3 0.08 0.07 0.02 -0.04 2.99 3.12 3gayB1 PHE 183 H 0.04 0.25 -0.16 -0.55 8.34 7.92 3gayB1 PHE 183 HA 0.04 0.11 0.76 -0.75 4.62 4.78 3gayB1 PHE 183 HB2 0.03 0.01 -0.21 -0.04 3.15 2.94 3gayB1 PHE 183 HB3 0.03 0.06 0.05 -0.04 3.06 3.15 3gayB1 PHE 183 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.14 3gayB1 PHE 183 HE2 0.02 0.05 -0.22 -0.04 7.38 7.19 3gayB1 PHE 183 HZ 0.02 -0.04 -0.12 -0.04 7.32 7.15 3gayB1 LYS 184 H 0.15 0.13 0.12 -0.55 8.42 8.27 3gayB1 LYS 184 HA 0.08 0.10 0.42 -0.75 4.32 4.17 3gayB1 LYS 184 HB2 0.07 -0.02 0.14 -0.04 1.87 2.02 3gayB1 LYS 184 HB3 0.05 0.02 0.04 -0.04 1.79 1.86 3gayB1 LYS 184 HG2 0.04 0.03 0.02 -0.04 1.46 1.51 3gayB1 LYS 184 HG3 0.06 -0.04 0.05 -0.04 1.46 1.48 3gayB1 LYS 184 HD2 0.05 -0.00 0.05 -0.04 1.69 1.74 3gayB1 LYS 184 HD3 0.03 0.01 0.02 -0.04 1.68 1.70 3gayB1 LYS 184 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3gayB1 LYS 184 HE3 0.03 -0.03 0.00 -0.04 2.99 2.96 3gayB1 SER 185 H 0.12 0.20 -0.06 -0.55 8.46 8.18 3gayB1 SER 185 HA 0.07 0.28 0.75 -0.75 4.49 4.84 3gayB1 SER 185 HB2 0.04 0.03 0.08 -0.04 3.95 4.05 3gayB1 SER 185 HB3 0.05 0.10 -0.24 -0.04 3.93 3.80 3gayB1 GLU 186 H 0.05 0.25 0.07 -0.55 8.60 8.42 3gayB1 GLU 186 HA 0.01 0.12 0.39 -0.75 4.29 4.05 3gayB1 GLU 186 HB2 0.00 0.01 0.12 -0.04 2.09 2.19 3gayB1 GLU 186 HB3 0.04 0.06 0.10 -0.04 1.99 2.15 3gayB1 GLU 186 HG2 0.03 -0.08 0.11 -0.04 2.34 2.35 3gayB1 GLU 186 HG3 0.01 0.01 -0.06 -0.04 2.34 2.26 3gayB1 SER 187 H 0.01 -0.01 -0.59 -0.55 8.46 7.32 3gayB1 SER 187 HA -0.02 0.21 0.75 -0.75 4.49 4.68 3gayB1 SER 187 HB2 -0.01 0.04 0.03 -0.04 3.95 3.97 3gayB1 SER 187 HB3 -0.00 0.01 -0.01 -0.04 3.93 3.89 3gayB1 ASP 188 H -0.01 0.26 -0.23 -0.55 8.40 7.87 3gayB1 ASP 188 HA -0.03 0.22 0.87 -0.75 4.63 4.93 3gayB1 ASP 188 HB2 0.00 0.02 -0.09 -0.04 2.71 2.61 3gayB1 ASP 188 HB3 0.02 -0.06 0.17 -0.04 2.70 2.80 3gayB1 ILE 189 H -0.12 0.28 -0.15 -0.55 8.25 7.71 3gayB1 ILE 189 HA -0.39 0.12 0.84 -0.75 4.18 3.99 3gayB1 ILE 189 HB -0.29 0.01 0.09 -0.04 1.89 1.67 3gayB1 ILE 189 HG12 -0.76 0.01 -0.12 -0.04 1.49 0.59 3gayB1 ILE 189 HG13 -0.24 -0.01 -0.23 -0.04 1.21 0.70 3gayB1 ILE 189 HG23 -0.86 -0.01 -0.21 -0.04 0.93 -0.19 3gayB1 ILE 189 HD13 -0.32 -0.00 0.00 -0.04 0.88 0.52 3gayB1 ARG 190 H -0.02 0.20 0.13 -0.55 8.46 8.21 3gayB1 ARG 190 HA -0.04 0.19 1.03 -0.75 4.34 4.76 3gayB1 ARG 190 HB2 0.05 -0.09 0.12 -0.04 1.90 1.95 3gayB1 ARG 190 HB3 0.01 0.07 0.04 -0.04 1.80 1.89 3gayB1 ARG 190 HG2 -0.01 0.08 -0.23 -0.04 1.67 1.47 3gayB1 ARG 190 HG3 0.01 -0.04 -0.33 -0.04 1.67 1.26 3gayB1 ARG 190 HD2 0.01 0.04 -0.06 -0.04 3.22 3.17 3gayB1 ARG 190 HD3 0.04 -0.08 -0.04 -0.04 3.22 3.10 3gayB1 LEU 191 H -0.01 0.18 0.20 -0.55 8.37 8.20 3gayB1 LEU 191 HA 0.08 0.29 0.94 -0.75 4.35 4.91 3gayB1 LEU 191 HB2 0.02 -0.04 0.05 -0.04 1.64 1.62 3gayB1 LEU 191 HB3 0.06 -0.05 0.14 -0.04 1.64 1.75 3gayB1 LEU 191 HG -0.02 -0.04 -0.36 -0.04 1.64 1.18 3gayB1 LEU 191 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 3gayB1 LEU 191 HD23 0.27 0.04 -0.14 -0.04 0.89 1.02 3gayB1 ALA 192 H 0.05 0.49 0.21 -0.55 8.40 8.60 3gayB1 ALA 192 HA 0.02 0.20 0.94 -0.75 4.34 4.75 3gayB1 ALA 192 HB3 0.02 0.01 0.16 -0.04 1.41 1.55 3gayB1 ILE 193 H 0.04 0.22 -0.13 -0.55 8.25 7.83 3gayB1 ILE 193 HA 0.05 0.10 0.42 -0.75 4.18 4.00 3gayB1 ILE 193 HB 0.17 0.08 0.04 -0.04 1.89 2.14 3gayB1 ILE 193 HG12 0.05 -0.04 0.01 -0.04 1.49 1.46 3gayB1 ILE 193 HG13 0.07 -0.01 -0.08 -0.04 1.21 1.16 3gayB1 ILE 193 HG23 0.08 0.02 0.01 -0.04 0.93 0.99 3gayB1 ILE 193 HD13 0.13 0.03 -0.04 -0.04 0.88 0.96 3gayB1 ASP 194 H 0.04 0.05 -0.39 -0.55 8.40 7.56 3gayB1 ASP 194 HA 0.06 0.12 0.39 -0.75 4.63 4.45 3gayB1 ASP 194 HB2 0.02 -0.03 0.02 -0.04 2.71 2.69 3gayB1 ASP 194 HB3 0.02 0.05 -0.04 -0.04 2.70 2.69 3gayB1 ARG 195 H 0.02 0.32 -0.30 -0.55 8.46 7.95 3gayB1 ARG 195 HA 0.01 0.17 0.79 -0.75 4.34 4.56 3gayB1 ARG 195 HB2 0.00 -0.03 0.14 -0.04 1.90 1.97 3gayB1 ARG 195 HB3 0.01 -0.01 0.05 -0.04 1.80 1.81 3gayB1 ARG 195 HG2 0.01 0.24 0.11 -0.04 1.67 1.99 3gayB1 ARG 195 HG3 0.00 -0.03 -0.22 -0.04 1.67 1.38 3gayB1 ARG 195 HD2 0.00 -0.03 0.08 -0.04 3.22 3.23 3gayB1 ARG 195 HD3 0.00 0.10 0.09 -0.04 3.22 3.37 3gayB1 VAL 196 H 0.01 0.35 -0.27 -0.55 8.24 7.78 3gayB1 VAL 196 HA -0.01 -0.00 0.38 -0.75 4.13 3.75 3gayB1 VAL 196 HB -0.02 0.14 0.15 -0.04 2.12 2.36 3gayB1 VAL 196 HG13 -0.04 0.07 -0.27 -0.04 0.97 0.69 3gayB1 VAL 196 HG23 0.00 -0.04 0.03 -0.04 0.95 0.90 3gayB1 LYS 197 H -0.02 0.16 -0.10 -0.55 8.42 7.91 3gayB1 LYS 197 HA -0.04 0.43 0.50 -0.75 4.32 4.45 3gayB1 LYS 197 HB2 -0.04 0.02 0.15 -0.04 1.87 1.97 3gayB1 LYS 197 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.77 3gayB1 LYS 197 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.40 3gayB1 LYS 197 HG3 -0.02 -0.06 -0.12 -0.04 1.46 1.22 3gayB1 LYS 197 HD2 -0.04 0.00 0.12 -0.04 1.69 1.73 3gayB1 LYS 197 HD3 -0.05 0.07 0.10 -0.04 1.68 1.76 3gayB1 LYS 197 HE2 -0.03 -0.00 0.01 -0.04 2.99 2.93 3gayB1 LYS 197 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.85 3gayB1 THR 198 H -0.01 0.10 -0.31 -0.55 8.28 7.52 3gayB1 THR 198 HA -0.01 0.05 0.38 -0.75 4.39 4.06 3gayB1 THR 198 HB 0.00 0.10 0.13 -0.04 4.32 4.51 3gayB1 THR 198 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 3gayB1 ILE 199 H -0.01 0.52 -0.10 -0.55 8.25 8.11 3gayB1 ILE 199 HA 0.01 -0.04 0.44 -0.75 4.18 3.83 3gayB1 ILE 199 HB -0.01 0.17 0.14 -0.04 1.89 2.15 3gayB1 ILE 199 HG12 0.00 -0.15 -0.01 -0.04 1.49 1.29 3gayB1 ILE 199 HG13 -0.00 0.24 0.09 -0.04 1.21 1.50 3gayB1 ILE 199 HG23 0.00 -0.02 -0.12 -0.04 0.93 0.75 3gayB1 ILE 199 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 3gayB1 SER 200 H -0.02 0.56 -0.09 -0.55 8.46 8.36 3gayB1 SER 200 HA -0.02 0.06 0.33 -0.75 4.49 4.10 3gayB1 SER 200 HB2 -0.04 -0.03 0.15 -0.04 3.95 3.99 3gayB1 SER 200 HB3 -0.03 0.10 0.24 -0.04 3.93 4.20 3gayB1 ASP 201 H -0.02 0.59 -0.06 -0.55 8.40 8.36 3gayB1 ASP 201 HA -0.02 0.08 0.47 -0.75 4.63 4.40 3gayB1 ASP 201 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 3gayB1 ASP 201 HB3 -0.01 -0.05 -0.01 -0.04 2.70 2.58 3gayB1 LEU 202 H -0.00 0.60 -0.05 -0.55 8.37 8.37 3gayB1 LEU 202 HA 0.00 0.01 0.41 -0.75 4.35 4.02 3gayB1 LEU 202 HB2 0.01 0.13 0.19 -0.04 1.64 1.93 3gayB1 LEU 202 HB3 0.02 -0.08 -0.05 -0.04 1.64 1.48 3gayB1 LEU 202 HG 0.01 -0.04 0.03 -0.04 1.64 1.59 3gayB1 LEU 202 HD13 0.00 0.05 0.01 -0.04 0.93 0.95 3gayB1 LEU 202 HD23 0.01 -0.03 -0.20 -0.04 0.89 0.64 3gayB1 THR 203 H 0.01 0.63 -0.12 -0.55 8.28 8.25 3gayB1 THR 203 HA 0.03 0.04 0.59 -0.75 4.39 4.29 3gayB1 THR 203 HB 0.03 -0.05 -0.02 -0.04 4.32 4.25 3gayB1 THR 203 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.02 3gayB1 GLY 204 H -0.01 0.56 -0.11 -0.55 8.43 8.32 3gayB1 GLY 204 HA2 -0.03 0.04 0.33 -0.51 4.01 3.84 3gayB1 GLY 204 HA3 -0.02 0.02 0.43 -0.51 4.01 3.93 3gayB1 ILE 205 H -0.01 0.03 -0.30 -0.55 8.25 7.42 3gayB1 ILE 205 HA -0.05 0.26 0.98 -0.75 4.18 4.62 3gayB1 ILE 205 HB -0.01 0.13 -0.01 -0.04 1.89 1.95 3gayB1 ILE 205 HG12 0.02 -0.07 -0.20 -0.04 1.49 1.19 3gayB1 ILE 205 HG13 0.00 0.04 -0.44 -0.04 1.21 0.77 3gayB1 ILE 205 HG23 -0.01 0.06 -0.24 -0.04 0.93 0.71 3gayB1 ILE 205 HD13 0.04 -0.03 -0.39 -0.04 0.88 0.46 3gayB1 PRO 206 HA -0.07 0.13 0.46 -0.51 4.44 4.45 3gayB1 PRO 206 HB2 -0.05 -0.09 0.06 -0.04 2.28 2.16 3gayB1 PRO 206 HB3 -0.08 -0.00 0.05 -0.04 2.02 1.94 3gayB1 PRO 206 HG2 -0.08 -0.01 -0.08 -0.04 2.03 1.81 3gayB1 PRO 206 HG3 -0.10 0.13 -0.04 -0.04 2.03 1.98 3gayB1 PRO 206 HD2 -0.04 0.31 0.25 -0.04 3.68 4.16 3gayB1 PRO 206 HD3 -0.07 0.19 0.23 -0.04 3.65 3.96 3gayB1 LEU 207 H -0.06 0.39 0.36 -0.55 8.37 8.52 3gayB1 LEU 207 HA -0.02 0.22 1.04 -0.75 4.35 4.84 3gayB1 LEU 207 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.53 3gayB1 LEU 207 HB3 -0.02 -0.09 0.08 -0.04 1.64 1.56 3gayB1 LEU 207 HG -0.03 0.23 -0.03 -0.04 1.64 1.76 3gayB1 LEU 207 HD13 -0.02 -0.05 -0.13 -0.04 0.93 0.69 3gayB1 LEU 207 HD23 -0.01 0.00 -0.19 -0.04 0.89 0.66 3gayB1 VAL 208 H 0.00 0.57 0.35 -0.55 8.24 8.61 3gayB1 VAL 208 HA -0.06 0.24 0.99 -0.75 4.13 4.55 3gayB1 VAL 208 HB 0.10 -0.13 -0.07 -0.04 2.12 1.98 3gayB1 VAL 208 HG13 -0.06 -0.03 -0.28 -0.04 0.97 0.56 3gayB1 VAL 208 HG23 -0.01 0.03 -0.41 -0.04 0.95 0.52 3gayB1 MET 209 H -0.07 0.72 0.33 -0.55 8.47 8.90 3gayB1 MET 209 HA 0.05 0.17 1.03 -0.75 4.52 5.01 3gayB1 MET 209 HB2 -0.07 0.06 0.17 -0.04 2.15 2.27 3gayB1 MET 209 HB3 -0.00 0.01 -0.05 -0.04 2.03 1.94 3gayB1 MET 209 HG2 0.01 -0.02 -0.00 -0.04 2.63 2.58 3gayB1 MET 209 HG3 -0.02 0.03 -0.15 -0.04 2.56 2.37 3gayB1 MET 209 HE3 0.04 -0.00 -0.11 -0.04 2.10 1.99 3gayB1 HIS 210 H 0.21 0.24 0.09 -0.55 8.41 8.40 3gayB1 HIS 210 HA 0.08 0.06 0.77 -0.75 4.63 4.78 3gayB1 HIS 210 HB2 0.02 0.09 -0.01 -0.04 3.26 3.32 3gayB1 HIS 210 HB3 0.15 -0.07 -0.04 -0.04 3.20 3.20 3gayB1 HIS 210 HD2 -0.00 0.06 -0.29 -0.04 6.97 6.69 3gayB1 HIS 210 HE1 -0.39 -0.09 -0.09 -0.04 7.75 7.13 3gayB1 GLY 211 H 0.26 0.05 0.07 -0.55 8.43 8.26 3gayB1 GLY 211 HA2 0.21 -0.13 0.26 -0.51 4.01 3.83 3gayB1 GLY 211 HA3 0.10 0.07 0.05 -0.51 4.01 3.72 3gayB1 SER 212 H 0.09 0.25 -0.09 -0.55 8.46 8.16 3gayB1 SER 212 HA 0.10 0.31 0.86 -0.75 4.49 5.01 3gayB1 SER 212 HB2 0.04 0.09 -0.12 -0.04 3.95 3.92 3gayB1 SER 212 HB3 0.08 0.00 0.04 -0.04 3.93 4.00 3gayB1 SER 213 H 0.10 -0.04 -0.08 -0.55 8.46 7.89 3gayB1 SER 213 HA 0.12 0.08 0.59 -0.75 4.49 4.53 3gayB1 SER 213 HB2 0.06 0.16 0.09 -0.04 3.95 4.22 3gayB1 SER 213 HB3 0.05 -0.02 0.04 -0.04 3.93 3.96 3gayB1 SER 214 H 0.08 0.02 0.16 -0.55 8.46 8.17 3gayB1 SER 214 HA 0.09 0.32 0.75 -0.75 4.49 4.90 3gayB1 SER 214 HB2 0.05 -0.09 0.06 -0.04 3.95 3.93 3gayB1 SER 214 HB3 0.05 -0.04 -0.01 -0.04 3.93 3.90 3gayB1 VAL 215 H 0.04 -0.14 -0.02 -0.55 8.24 7.56 3gayB1 VAL 215 HA -0.00 -0.03 0.23 -0.75 4.13 3.58 3gayB1 VAL 215 HB 0.02 0.06 -0.06 -0.04 2.12 2.09 3gayB1 VAL 215 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.73 3gayB1 VAL 215 HG23 -0.04 -0.00 -0.31 -0.04 0.95 0.55 3gayB1 PRO 216 HA 0.01 0.14 0.39 -0.51 4.44 4.47 3gayB1 PRO 216 HB2 -0.00 -0.10 0.02 -0.04 2.28 2.17 3gayB1 PRO 216 HB3 0.00 0.12 0.08 -0.04 2.02 2.18 3gayB1 PRO 216 HG2 -0.00 0.11 0.06 -0.04 2.03 2.16 3gayB1 PRO 216 HG3 0.01 0.08 -0.00 -0.04 2.03 2.08 3gayB1 PRO 216 HD2 0.00 0.10 0.13 -0.04 3.68 3.87 3gayB1 PRO 216 HD3 0.02 -0.18 0.14 -0.04 3.65 3.58 3gayB1 LYS 217 H 0.01 0.19 0.17 -0.55 8.42 8.24 3gayB1 LYS 217 HA 0.01 0.13 0.40 -0.75 4.32 4.11 3gayB1 LYS 217 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 3gayB1 LYS 217 HB3 0.01 -0.04 0.16 -0.04 1.79 1.87 3gayB1 LYS 217 HG2 0.00 0.00 -0.21 -0.04 1.46 1.22 3gayB1 LYS 217 HG3 0.01 0.01 -0.02 -0.04 1.46 1.41 3gayB1 LYS 217 HD2 0.01 0.04 0.02 -0.04 1.69 1.71 3gayB1 LYS 217 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 3gayB1 LYS 217 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 3gayB1 LYS 217 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 3gayB1 ASP 218 H 0.00 0.11 -0.09 -0.55 8.40 7.88 3gayB1 ASP 218 HA 0.01 0.11 0.37 -0.75 4.63 4.36 3gayB1 ASP 218 HB2 0.00 -0.05 0.05 -0.04 2.71 2.67 3gayB1 ASP 218 HB3 0.01 0.08 -0.02 -0.04 2.70 2.72 3gayB1 VAL 219 H 0.00 0.09 -0.36 -0.55 8.24 7.42 3gayB1 VAL 219 HA 0.01 0.09 0.37 -0.75 4.13 3.85 3gayB1 VAL 219 HB -0.00 0.11 0.04 -0.04 2.12 2.23 3gayB1 VAL 219 HG13 -0.00 0.01 -0.28 -0.04 0.97 0.66 3gayB1 VAL 219 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.89 3gayB1 LYS 220 H 0.00 0.47 -0.13 -0.55 8.42 8.21 3gayB1 LYS 220 HA 0.00 -0.03 0.32 -0.75 4.32 3.86 3gayB1 LYS 220 HB2 -0.01 -0.02 -0.05 -0.04 1.87 1.75 3gayB1 LYS 220 HB3 0.00 0.03 0.08 -0.04 1.79 1.87 3gayB1 LYS 220 HG2 0.01 -0.02 -0.27 -0.04 1.46 1.14 3gayB1 LYS 220 HG3 0.00 -0.04 0.00 -0.04 1.46 1.39 3gayB1 LYS 220 HD2 0.00 0.06 -0.04 -0.04 1.69 1.67 3gayB1 LYS 220 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 3gayB1 LYS 220 HE2 0.03 -0.08 0.02 -0.04 2.99 2.92 3gayB1 LYS 220 HE3 0.03 0.03 -0.01 -0.04 2.99 3.00 3gayB1 ASP 221 H 0.01 0.81 -0.07 -0.55 8.40 8.60 3gayB1 ASP 221 HA -0.00 0.03 0.36 -0.75 4.63 4.27 3gayB1 ASP 221 HB2 0.01 0.06 0.11 -0.04 2.71 2.85 3gayB1 ASP 221 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.61 3gayB1 MET 222 H 0.04 0.50 -0.20 -0.55 8.47 8.26 3gayB1 MET 222 HA 0.12 0.03 0.35 -0.75 4.52 4.26 3gayB1 MET 222 HB2 0.08 0.06 0.10 -0.04 2.15 2.36 3gayB1 MET 222 HB3 0.07 0.01 0.09 -0.04 2.03 2.16 3gayB1 MET 222 HG2 0.19 0.07 -0.15 -0.04 2.63 2.71 3gayB1 MET 222 HG3 0.31 -0.02 0.02 -0.04 2.56 2.82 3gayB1 MET 222 HE3 0.05 -0.00 -0.05 -0.04 2.10 2.05 3gayB1 ILE 223 H 0.04 0.40 -0.20 -0.55 8.25 7.94 3gayB1 ILE 223 HA 0.07 0.04 0.39 -0.75 4.18 3.93 3gayB1 ILE 223 HB 0.02 0.18 0.12 -0.04 1.89 2.17 3gayB1 ILE 223 HG12 0.02 -0.03 -0.08 -0.04 1.49 1.36 3gayB1 ILE 223 HG13 0.02 0.06 0.07 -0.04 1.21 1.32 3gayB1 ILE 223 HG23 0.03 -0.02 -0.25 -0.04 0.93 0.65 3gayB1 ILE 223 HD13 0.00 -0.03 -0.00 -0.04 0.88 0.81 3gayB1 ASN 224 H 0.02 0.51 -0.18 -0.55 8.53 8.32 3gayB1 ASN 224 HA 0.02 0.14 0.33 -0.75 4.76 4.49 3gayB1 ASN 224 HB2 -0.00 0.07 0.04 -0.04 2.88 2.94 3gayB1 ASN 224 HB3 -0.00 -0.01 -0.01 -0.04 2.79 2.73 3gayB1 ASN 224 HD21 0.03 0.26 -0.32 -0.04 7.03 6.97 3gayB1 ASN 224 HD22 0.02 0.01 -0.17 -0.04 7.74 7.56 3gayB1 LYS 225 H -0.06 0.51 -0.24 -0.55 8.42 8.08 3gayB1 LYS 225 HA -0.18 0.02 0.49 -0.75 4.32 3.89 3gayB1 LYS 225 HB2 -0.20 -0.02 0.07 -0.04 1.87 1.68 3gayB1 LYS 225 HB3 -0.40 0.09 0.14 -0.04 1.79 1.58 3gayB1 LYS 225 HG2 -1.22 0.02 -0.17 -0.04 1.46 0.06 3gayB1 LYS 225 HG3 -0.36 -0.04 0.05 -0.04 1.46 1.07 3gayB1 LYS 225 HD2 -0.17 -0.04 -0.04 -0.04 1.69 1.40 3gayB1 LYS 225 HD3 -0.35 -0.00 -0.04 -0.04 1.68 1.25 3gayB1 LYS 225 HE2 -0.29 0.02 -0.03 -0.04 2.99 2.65 3gayB1 LYS 225 HE3 -0.15 -0.02 -0.01 -0.04 2.99 2.77 3gayB1 TYR 226 H 0.04 0.40 -0.24 -0.55 8.29 7.93 3gayB1 TYR 226 HA 0.02 0.20 0.88 -0.75 4.56 4.90 3gayB1 TYR 226 HB2 0.00 0.03 0.05 -0.04 3.06 3.09 3gayB1 TYR 226 HB3 0.02 0.08 -0.01 -0.04 2.98 3.03 3gayB1 TYR 226 HD2 0.01 0.14 0.02 -0.04 7.15 7.28 3gayB1 TYR 226 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.77 3gayB1 GLY 227 H 0.02 0.30 -0.36 -0.55 8.43 7.85 3gayB1 GLY 227 HA2 0.04 -0.01 0.30 -0.51 4.01 3.83 3gayB1 GLY 227 HA3 0.07 0.11 0.52 -0.51 4.01 4.21 3gayB1 GLY 228 H 0.06 0.48 -0.23 -0.55 8.43 8.19 3gayB1 GLY 228 HA2 0.04 0.01 0.36 -0.51 4.01 3.91 3gayB1 GLY 228 HA3 0.04 -0.04 0.11 -0.51 4.01 3.62 3gayB1 LYS 229 H 0.04 0.11 -0.02 -0.55 8.42 8.00 3gayB1 LYS 229 HA 0.04 0.20 0.81 -0.75 4.32 4.62 3gayB1 LYS 229 HB2 0.03 0.10 -0.07 -0.04 1.87 1.88 3gayB1 LYS 229 HB3 0.03 -0.05 0.21 -0.04 1.79 1.94 3gayB1 LYS 229 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 3gayB1 LYS 229 HG3 0.02 0.08 0.04 -0.04 1.46 1.55 3gayB1 LYS 229 HD2 0.02 0.05 -0.00 -0.04 1.69 1.71 3gayB1 LYS 229 HD3 0.01 -0.05 0.03 -0.04 1.68 1.63 3gayB1 LYS 229 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 3gayB1 LYS 229 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 3gayB1 MET 230 H 0.06 0.25 -0.24 -0.55 8.47 7.99 3gayB1 MET 230 HA 0.22 0.13 0.67 -0.75 4.52 4.80 3gayB1 MET 230 HB2 0.05 0.04 -0.01 -0.04 2.15 2.19 3gayB1 MET 230 HB3 0.05 -0.04 0.13 -0.04 2.03 2.12 3gayB1 MET 230 HG2 0.21 0.03 -0.03 -0.04 2.63 2.81 3gayB1 MET 230 HG3 0.09 -0.03 -0.39 -0.04 2.56 2.19 3gayB1 MET 230 HE3 0.03 0.00 -0.09 -0.04 2.10 2.00 3gayB1 PRO 231 HA 0.05 0.12 0.41 -0.51 4.44 4.51 3gayB1 PRO 231 HB2 0.04 0.06 -0.00 -0.04 2.28 2.34 3gayB1 PRO 231 HB3 0.03 0.06 0.08 -0.04 2.02 2.15 3gayB1 PRO 231 HG2 0.06 -0.02 0.03 -0.04 2.03 2.06 3gayB1 PRO 231 HG3 0.03 0.08 0.00 -0.04 2.03 2.11 3gayB1 PRO 231 HD2 0.09 0.16 -0.17 -0.04 3.68 3.73 3gayB1 PRO 231 HD3 0.05 0.09 -0.16 -0.04 3.65 3.59 3gayB1 ASP 232 H 0.18 0.06 -0.22 -0.55 8.40 7.87 3gayB1 ASP 232 HA 0.10 0.25 0.69 -0.75 4.63 4.92 3gayB1 ASP 232 HB2 0.14 -0.05 -0.00 -0.04 2.71 2.76 3gayB1 ASP 232 HB3 0.13 0.07 0.13 -0.04 2.70 2.99 3gayB1 ALA 233 H 0.13 0.20 -0.43 -0.55 8.40 7.76 3gayB1 ALA 233 HA -0.28 0.07 0.41 -0.75 4.34 3.79 3gayB1 ALA 233 HB3 -0.23 -0.04 0.06 -0.04 1.41 1.16 3gayB1 VAL 234 H -0.07 0.41 0.37 -0.55 8.24 8.40 3gayB1 VAL 234 HA 0.05 0.13 0.62 -0.75 4.13 4.17 3gayB1 VAL 234 HB 0.19 -0.13 -0.03 -0.04 2.12 2.11 3gayB1 VAL 234 HG13 0.16 0.03 -0.11 -0.04 0.97 1.01 3gayB1 VAL 234 HG23 0.10 0.07 -0.31 -0.04 0.95 0.76 3gayB1 GLY 235 H 0.09 0.28 0.01 -0.55 8.43 8.27 3gayB1 GLY 235 HA2 0.13 0.12 0.70 -0.51 4.01 4.45 3gayB1 GLY 235 HA3 0.09 -0.12 -0.19 -0.51 4.01 3.28 3gayB1 VAL 236 H 0.16 0.58 0.23 -0.55 8.24 8.67 3gayB1 VAL 236 HA 0.20 0.12 0.55 -0.75 4.13 4.26 3gayB1 VAL 236 HB 0.14 0.02 -0.03 -0.04 2.12 2.21 3gayB1 VAL 236 HG13 0.10 0.02 -0.14 -0.04 0.97 0.91 3gayB1 VAL 236 HG23 0.25 0.00 0.04 -0.04 0.95 1.20 3gayB1 PRO 237 HA 0.03 0.06 0.49 -0.51 4.44 4.52 3gayB1 PRO 237 HB2 -0.00 -0.16 0.09 -0.04 2.28 2.16 3gayB1 PRO 237 HB3 -0.00 0.06 0.12 -0.04 2.02 2.15 3gayB1 PRO 237 HG2 -0.08 0.06 0.09 -0.04 2.03 2.06 3gayB1 PRO 237 HG3 -0.04 0.13 0.09 -0.04 2.03 2.16 3gayB1 PRO 237 HD2 -0.05 0.02 0.19 -0.04 3.68 3.79 3gayB1 PRO 237 HD3 -0.09 0.30 0.28 -0.04 3.65 4.10 3gayB1 ILE 238 H 0.05 0.16 0.18 -0.55 8.25 8.10 3gayB1 ILE 238 HA 0.12 0.10 0.36 -0.75 4.18 4.01 3gayB1 ILE 238 HB 0.05 -0.00 0.13 -0.04 1.89 2.03 3gayB1 ILE 238 HG12 0.03 0.07 -0.01 -0.04 1.49 1.53 3gayB1 ILE 238 HG13 0.10 0.01 -0.09 -0.04 1.21 1.19 3gayB1 ILE 238 HG23 0.03 0.01 0.02 -0.04 0.93 0.96 3gayB1 ILE 238 HD13 0.10 0.01 0.02 -0.04 0.88 0.97 3gayB1 GLU 239 H 0.04 0.08 -0.19 -0.55 8.60 7.98 3gayB1 GLU 239 HA 0.06 0.14 0.39 -0.75 4.29 4.13 3gayB1 GLU 239 HB2 0.01 0.01 -0.06 -0.04 2.09 2.01 3gayB1 GLU 239 HB3 0.03 0.08 0.03 -0.04 1.99 2.09 3gayB1 GLU 239 HG2 0.01 0.07 0.02 -0.04 2.34 2.40 3gayB1 GLU 239 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 3gayB1 SER 240 H 0.04 0.21 -0.27 -0.55 8.46 7.89 3gayB1 SER 240 HA 0.06 0.08 0.53 -0.75 4.49 4.41 3gayB1 SER 240 HB2 0.05 0.14 -0.01 -0.04 3.95 4.08 3gayB1 SER 240 HB3 0.04 -0.06 -0.01 -0.04 3.93 3.86 3gayB1 ILE 241 H 0.09 0.31 -0.25 -0.55 8.25 7.85 3gayB1 ILE 241 HA 0.04 -0.01 0.42 -0.75 4.18 3.88 3gayB1 ILE 241 HB 0.18 0.14 0.07 -0.04 1.89 2.24 3gayB1 ILE 241 HG12 0.07 -0.06 -0.07 -0.04 1.49 1.38 3gayB1 ILE 241 HG13 0.10 0.00 -0.11 -0.04 1.21 1.16 3gayB1 ILE 241 HG23 -0.03 0.00 -0.17 -0.04 0.93 0.68 3gayB1 ILE 241 HD13 0.20 -0.01 -0.12 -0.04 0.88 0.91 3gayB1 VAL 242 H 0.12 0.46 -0.12 -0.55 8.24 8.14 3gayB1 VAL 242 HA 0.10 0.14 0.35 -0.75 4.13 3.97 3gayB1 VAL 242 HB 0.10 -0.03 0.16 -0.04 2.12 2.31 3gayB1 VAL 242 HG13 0.09 0.03 -0.06 -0.04 0.97 0.98 3gayB1 VAL 242 HG23 0.14 0.07 -0.03 -0.04 0.95 1.09 3gayB1 HIS 243 H 0.16 0.40 -0.24 -0.55 8.41 8.19 3gayB1 HIS 243 HA 0.02 0.08 0.36 -0.75 4.63 4.33 3gayB1 HIS 243 HB2 0.02 0.04 0.13 -0.04 3.26 3.40 3gayB1 HIS 243 HB3 0.01 0.03 0.13 -0.04 3.20 3.34 3gayB1 HIS 243 HD2 0.01 0.03 0.01 -0.04 6.97 6.98 3gayB1 HIS 243 HE1 0.00 -0.03 -0.10 -0.04 7.75 7.57 3gayB1 ALA 244 H 0.07 0.48 -0.17 -0.55 8.40 8.23 3gayB1 ALA 244 HA -0.09 -0.02 0.43 -0.75 4.34 3.90 3gayB1 ALA 244 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 3gayB1 ILE 245 H -0.03 0.62 -0.23 -0.55 8.25 8.06 3gayB1 ILE 245 HA -0.07 0.14 0.40 -0.75 4.18 3.90 3gayB1 ILE 245 HB 0.01 0.13 0.13 -0.04 1.89 2.12 3gayB1 ILE 245 HG12 -0.13 0.01 -0.15 -0.04 1.49 1.18 3gayB1 ILE 245 HG13 -0.09 -0.02 -0.05 -0.04 1.21 1.01 3gayB1 ILE 245 HG23 0.01 0.09 -0.33 -0.04 0.93 0.66 3gayB1 ILE 245 HD13 -0.09 0.00 -0.06 -0.04 0.88 0.69 3gayB1 GLY 246 H -0.07 0.40 -0.19 -0.55 8.43 8.02 3gayB1 GLY 246 HA2 -0.04 0.14 0.45 -0.51 4.01 4.04 3gayB1 GLY 246 HA3 -0.08 -0.03 0.33 -0.51 4.01 3.71 3gayB1 GLU 247 H -0.16 0.27 -0.49 -0.55 8.60 7.68 3gayB1 GLU 247 HA -0.10 0.14 0.70 -0.75 4.29 4.27 3gayB1 GLU 247 HB2 -0.12 0.02 0.07 -0.04 2.09 2.02 3gayB1 GLU 247 HB3 -0.09 -0.23 0.12 -0.04 1.99 1.76 3gayB1 GLU 247 HG2 -0.52 0.29 -0.03 -0.04 2.34 2.04 3gayB1 GLU 247 HG3 -0.23 -0.10 -0.01 -0.04 2.34 1.96 3gayB1 GLY 248 H -0.08 0.48 -0.38 -0.55 8.43 7.91 3gayB1 GLY 248 HA2 -0.08 0.10 0.18 -0.51 4.01 3.71 3gayB1 GLY 248 HA3 -0.06 0.13 0.92 -0.51 4.01 4.49 3gayB1 VAL 249 H -0.07 0.42 0.03 -0.55 8.24 8.07 3gayB1 VAL 249 HA -0.07 -0.02 0.57 -0.75 4.13 3.87 3gayB1 VAL 249 HB -0.08 0.01 -0.32 -0.04 2.12 1.69 3gayB1 VAL 249 HG13 -0.11 -0.04 -0.28 -0.04 0.97 0.51 3gayB1 VAL 249 HG23 -0.04 -0.02 -0.19 -0.04 0.95 0.65 3gayB1 CYS 250 H -0.09 0.52 0.37 -0.55 8.50 8.75 3gayB1 CYS 250 HA -0.12 0.40 1.01 -0.75 4.58 5.12 3gayB1 CYS 250 HB2 -0.10 -0.09 0.08 -0.04 2.97 2.82 3gayB1 CYS 250 HB3 -0.13 -0.04 0.13 -0.04 2.97 2.89 3gayB1 LYS 251 H -0.12 0.31 0.24 -0.55 8.42 8.30 3gayB1 LYS 251 HA -0.16 0.37 0.91 -0.75 4.32 4.69 3gayB1 LYS 251 HB2 -0.12 0.09 -0.22 -0.04 1.87 1.58 3gayB1 LYS 251 HB3 -0.12 -0.08 -0.00 -0.04 1.79 1.55 3gayB1 LYS 251 HG2 -0.19 -0.13 -0.37 -0.04 1.46 0.72 3gayB1 LYS 251 HG3 -0.19 0.11 -0.16 -0.04 1.46 1.19 3gayB1 LYS 251 HD2 -0.21 0.07 -0.22 -0.04 1.69 1.30 3gayB1 LYS 251 HD3 -0.15 -0.04 -0.24 -0.04 1.68 1.21 3gayB1 LYS 251 HE2 -0.31 0.02 -0.24 -0.04 2.99 2.42 3gayB1 LYS 251 HE3 -0.69 -0.00 -0.26 -0.04 2.99 2.00 3gayB1 ILE 252 H -0.27 0.58 0.10 -0.55 8.25 8.11 3gayB1 ILE 252 HA -0.20 0.16 0.96 -0.75 4.18 4.35 3gayB1 ILE 252 HB -0.73 -0.03 -0.04 -0.04 1.89 1.04 3gayB1 ILE 252 HG12 -0.64 0.05 -0.22 -0.04 1.49 0.64 3gayB1 ILE 252 HG13 -0.31 0.03 -0.47 -0.04 1.21 0.42 3gayB1 ILE 252 HG23 -0.18 -0.01 -0.20 -0.04 0.93 0.51 3gayB1 ILE 252 HD13 -0.58 0.04 -0.44 -0.04 0.88 -0.14 3gayB1 ASN 253 H -0.15 0.67 0.25 -0.55 8.53 8.76 3gayB1 ASN 253 HA -0.17 0.27 0.67 -0.75 4.76 4.77 3gayB1 ASN 253 HB2 -0.17 -0.05 0.31 -0.04 2.88 2.92 3gayB1 ASN 253 HB3 -0.10 -0.12 -0.01 -0.04 2.79 2.52 3gayB1 ASN 253 HD21 -0.63 0.03 -0.15 -0.04 7.03 6.24 3gayB1 ASN 253 HD22 -0.61 -0.12 -0.07 -0.04 7.74 6.89 3gayB1 VAL 254 H -0.05 0.79 0.37 -0.55 8.24 8.80 3gayB1 VAL 254 HA 0.11 -0.07 0.88 -0.75 4.13 4.30 3gayB1 VAL 254 HB 0.38 0.12 0.04 -0.04 2.12 2.61 3gayB1 VAL 254 HG13 0.24 -0.05 -0.13 -0.04 0.97 0.99 3gayB1 VAL 254 HG23 0.26 0.05 -0.44 -0.04 0.95 0.79 3gayB1 ASP 255 H 0.09 -0.05 0.20 -0.55 8.40 8.09 3gayB1 ASP 255 HA 0.10 0.29 0.97 -0.75 4.63 5.24 3gayB1 ASP 255 HB2 0.05 0.06 -0.15 -0.04 2.71 2.63 3gayB1 ASP 255 HB3 0.03 -0.07 0.09 -0.04 2.70 2.70 3gayB1 SER 256 H 0.04 0.08 0.19 -0.55 8.46 8.24 3gayB1 SER 256 HA 0.01 0.14 0.45 -0.75 4.49 4.33 3gayB1 SER 256 HB2 0.02 -0.02 0.08 -0.04 3.95 3.98 3gayB1 SER 256 HB3 -0.02 0.12 -0.11 -0.04 3.93 3.88 3gayB1 ASP 257 H 0.05 0.01 -0.13 -0.55 8.40 7.79 3gayB1 ASP 257 HA 0.01 0.11 0.39 -0.75 4.63 4.38 3gayB1 ASP 257 HB2 0.07 0.01 0.04 -0.04 2.71 2.78 3gayB1 ASP 257 HB3 0.02 0.17 -0.03 -0.04 2.70 2.81 3gayB1 SER 258 H 0.04 0.09 -0.32 -0.55 8.46 7.72 3gayB1 SER 258 HA -0.02 0.11 0.46 -0.75 4.49 4.29 3gayB1 SER 258 HB2 0.03 0.08 0.09 -0.04 3.95 4.12 3gayB1 SER 258 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 3gayB1 ARG 259 H 0.01 0.35 -0.14 -0.55 8.46 8.12 3gayB1 ARG 259 HA -0.01 0.04 0.44 -0.75 4.34 4.06 3gayB1 ARG 259 HB2 -0.01 0.05 0.17 -0.04 1.90 2.08 3gayB1 ARG 259 HB3 -0.01 0.02 -0.01 -0.04 1.80 1.75 3gayB1 ARG 259 HG2 -0.02 -0.00 -0.02 -0.04 1.67 1.59 3gayB1 ARG 259 HG3 0.00 0.15 -0.01 -0.04 1.67 1.77 3gayB1 ARG 259 HD2 -0.01 -0.06 -0.05 -0.04 3.22 3.06 3gayB1 ARG 259 HD3 -0.02 0.05 -0.04 -0.04 3.22 3.17 3gayB1 MET 260 H -0.01 0.64 -0.07 -0.55 8.47 8.49 3gayB1 MET 260 HA -0.01 0.03 0.43 -0.75 4.52 4.22 3gayB1 MET 260 HB2 -0.01 0.02 0.11 -0.04 2.15 2.22 3gayB1 MET 260 HB3 -0.01 0.04 -0.08 -0.04 2.03 1.93 3gayB1 MET 260 HG2 -0.03 -0.00 -0.02 -0.04 2.63 2.54 3gayB1 MET 260 HG3 -0.02 0.18 0.04 -0.04 2.56 2.71 3gayB1 MET 260 HE3 -0.04 0.03 -0.11 -0.04 2.10 1.95 3gayB1 ALA 261 H -0.01 0.64 -0.06 -0.55 8.40 8.42 3gayB1 ALA 261 HA -0.01 0.02 0.40 -0.75 4.34 3.99 3gayB1 ALA 261 HB3 -0.02 0.00 -0.03 -0.04 1.41 1.32 3gayB1 MET 262 H -0.02 0.51 -0.21 -0.55 8.47 8.20 3gayB1 MET 262 HA -0.02 0.06 0.49 -0.75 4.52 4.29 3gayB1 MET 262 HB2 -0.02 0.01 0.05 -0.04 2.15 2.16 3gayB1 MET 262 HB3 -0.02 0.08 0.13 -0.04 2.03 2.18 3gayB1 MET 262 HG2 -0.01 0.03 -0.21 -0.04 2.63 2.39 3gayB1 MET 262 HG3 -0.01 -0.07 0.03 -0.04 2.56 2.48 3gayB1 MET 262 HE3 -0.00 0.01 -0.24 -0.04 2.10 1.82 3gayB1 THR 263 H -0.02 0.55 -0.08 -0.55 8.28 8.18 3gayB1 THR 263 HA -0.07 -0.00 0.41 -0.75 4.39 3.97 3gayB1 THR 263 HB -0.02 0.04 0.16 -0.04 4.32 4.46 3gayB1 THR 263 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 3gayB1 GLY 264 H -0.02 0.75 -0.09 -0.55 8.43 8.53 3gayB1 GLY 264 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 3gayB1 GLY 264 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 3gayB1 ALA 265 H -0.04 0.47 -0.21 -0.55 8.40 8.08 3gayB1 ALA 265 HA -0.06 0.02 0.39 -0.75 4.34 3.93 3gayB1 ALA 265 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.29 3gayB1 ILE 266 H -0.11 0.51 -0.06 -0.55 8.25 8.04 3gayB1 ILE 266 HA -0.17 0.01 0.46 -0.75 4.18 3.72 3gayB1 ILE 266 HB -0.30 0.09 0.09 -0.04 1.89 1.74 3gayB1 ILE 266 HG12 0.07 -0.03 -0.15 -0.04 1.49 1.34 3gayB1 ILE 266 HG13 -0.06 0.26 0.11 -0.04 1.21 1.49 3gayB1 ILE 266 HG23 -1.08 -0.02 -0.11 -0.04 0.93 -0.32 3gayB1 ILE 266 HD13 -0.01 -0.05 -0.08 -0.04 0.88 0.70 3gayB1 ARG 267 H -0.19 0.55 -0.19 -0.55 8.46 8.08 3gayB1 ARG 267 HA -0.20 -0.00 0.40 -0.75 4.34 3.79 3gayB1 ARG 267 HB2 -0.02 0.06 0.16 -0.04 1.90 2.06 3gayB1 ARG 267 HB3 0.08 0.12 0.07 -0.04 1.80 2.04 3gayB1 ARG 267 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.66 3gayB1 ARG 267 HG3 -0.09 -0.02 0.04 -0.04 1.67 1.55 3gayB1 ARG 267 HD2 0.02 -0.12 -0.09 -0.04 3.22 2.99 3gayB1 ARG 267 HD3 0.07 0.13 -0.05 -0.04 3.22 3.33 3gayB1 LYS 268 H -0.22 0.43 -0.25 -0.55 8.42 7.81 3gayB1 LYS 268 HA -1.39 0.03 0.47 -0.75 4.32 2.67 3gayB1 LYS 268 HB2 -0.39 0.06 0.13 -0.04 1.87 1.62 3gayB1 LYS 268 HB3 -0.22 0.15 0.20 -0.04 1.79 1.88 3gayB1 LYS 268 HG2 -0.23 -0.02 -0.16 -0.04 1.46 1.00 3gayB1 LYS 268 HG3 -0.71 -0.02 0.04 -0.04 1.46 0.73 3gayB1 LYS 268 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 3gayB1 LYS 268 HD3 -0.06 -0.01 -0.01 -0.04 1.68 1.56 3gayB1 LYS 268 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3gayB1 LYS 268 HE3 0.05 0.00 -0.02 -0.04 2.99 2.99 3gayB1 VAL 269 H -0.12 0.49 -0.06 -0.55 8.24 8.00 3gayB1 VAL 269 HA 0.10 -0.02 0.41 -0.75 4.13 3.87 3gayB1 VAL 269 HB 0.08 0.07 0.13 -0.04 2.12 2.36 3gayB1 VAL 269 HG13 0.24 -0.01 -0.22 -0.04 0.97 0.94 3gayB1 VAL 269 HG23 0.04 0.05 0.11 -0.04 0.95 1.12 3gayB1 PHE 270 H 0.09 0.53 -0.20 -0.55 8.34 8.20 3gayB1 PHE 270 HA -0.03 0.04 0.30 -0.75 4.62 4.18 3gayB1 PHE 270 HB2 -0.07 0.13 0.15 -0.04 3.15 3.32 3gayB1 PHE 270 HB3 -0.04 -0.03 -0.06 -0.04 3.06 2.89 3gayB1 PHE 270 HD2 -0.11 -0.02 -0.07 -0.04 7.28 7.04 3gayB1 PHE 270 HE2 -0.61 -0.07 -0.07 -0.04 7.38 6.59 3gayB1 PHE 270 HZ -0.54 -0.08 -0.05 -0.04 7.32 6.61 3gayB1 VAL 271 H 0.05 0.38 -0.34 -0.55 8.24 7.77 3gayB1 VAL 271 HA 0.07 0.07 0.59 -0.75 4.13 4.11 3gayB1 VAL 271 HB 0.05 0.08 0.17 -0.04 2.12 2.38 3gayB1 VAL 271 HG13 0.19 -0.02 -0.10 -0.04 0.97 1.00 3gayB1 VAL 271 HG23 0.21 0.00 0.01 -0.04 0.95 1.13 3gayB1 GLU 272 H -0.05 0.63 0.08 -0.55 8.60 8.71 3gayB1 GLU 272 HA -0.11 0.06 0.53 -0.75 4.29 4.02 3gayB1 GLU 272 HB2 -0.02 0.02 0.07 -0.04 2.09 2.12 3gayB1 GLU 272 HB3 -0.31 -0.08 0.06 -0.04 1.99 1.62 3gayB1 GLU 272 HG2 0.00 -0.04 0.02 -0.04 2.34 2.29 3gayB1 GLU 272 HG3 -0.15 0.20 0.10 -0.04 2.34 2.46 3gayB1 HIS 273 H 0.08 0.66 -0.26 -0.55 8.41 8.33 3gayB1 HIS 273 HA 0.03 0.11 0.75 -0.75 4.63 4.76 3gayB1 HIS 273 HB2 0.06 0.06 0.19 -0.04 3.26 3.53 3gayB1 HIS 273 HB3 0.04 -0.15 0.16 -0.04 3.20 3.20 3gayB1 HIS 273 HD2 0.02 -0.05 0.04 -0.04 6.97 6.94 3gayB1 HIS 273 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.63 3gayB1 PRO 274 HA -0.01 0.20 0.49 -0.51 4.44 4.61 3gayB1 PRO 274 HB2 -0.02 -0.07 0.07 -0.04 2.28 2.22 3gayB1 PRO 274 HB3 -0.01 0.18 0.18 -0.04 2.02 2.33 3gayB1 PRO 274 HG2 0.01 -0.08 -0.01 -0.04 2.03 1.91 3gayB1 PRO 274 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 3gayB1 PRO 274 HD2 -0.01 0.08 -0.10 -0.04 3.68 3.60 3gayB1 PRO 274 HD3 -0.01 0.40 -0.33 -0.04 3.65 3.67 3gayB1 GLU 275 H 0.09 0.02 -0.57 -0.55 8.60 7.59 3gayB1 GLU 275 HA 0.06 0.18 0.66 -0.75 4.29 4.44 3gayB1 GLU 275 HB2 0.08 -0.03 0.08 -0.04 2.09 2.19 3gayB1 GLU 275 HB3 0.06 -0.00 0.02 -0.04 1.99 2.03 3gayB1 GLU 275 HG2 0.11 -0.01 -0.40 -0.04 2.34 2.01 3gayB1 GLU 275 HG3 0.08 -0.03 -0.05 -0.04 2.34 2.30 3gayB1 LYS 276 H 0.13 0.51 -0.13 -0.55 8.42 8.37 3gayB1 LYS 276 HA 0.11 -0.01 0.56 -0.75 4.32 4.22 3gayB1 LYS 276 HB2 0.15 0.23 0.09 -0.04 1.87 2.29 3gayB1 LYS 276 HB3 0.07 -0.16 0.00 -0.04 1.79 1.66 3gayB1 LYS 276 HG2 0.01 -0.05 -0.00 -0.04 1.46 1.38 3gayB1 LYS 276 HG3 0.09 -0.00 0.02 -0.04 1.46 1.53 3gayB1 LYS 276 HD2 -0.03 0.09 0.02 -0.04 1.69 1.73 3gayB1 LYS 276 HD3 -0.05 -0.09 0.02 -0.04 1.68 1.52 3gayB1 LYS 276 HE2 -0.09 -0.04 0.01 -0.04 2.99 2.82 3gayB1 LYS 276 HE3 -0.14 0.02 0.01 -0.04 2.99 2.84 3gayB1 PHE 277 H -0.25 -0.05 0.21 -0.55 8.34 7.70 3gayB1 PHE 277 HA 0.16 0.25 0.77 -0.75 4.62 5.04 3gayB1 PHE 277 HB2 0.05 -0.04 0.12 -0.04 3.15 3.24 3gayB1 PHE 277 HB3 0.01 0.16 -0.19 -0.04 3.06 3.01 3gayB1 PHE 277 HD2 0.02 0.12 -0.03 -0.04 7.28 7.35 3gayB1 PHE 277 HE2 0.01 0.00 -0.00 -0.04 7.38 7.35 3gayB1 PHE 277 HZ 0.01 -0.01 -0.00 -0.04 7.32 7.27 3gayB1 ASP 278 H -0.32 0.00 0.13 -0.55 8.40 7.67 3gayB1 ASP 278 HA -0.20 0.23 0.74 -0.75 4.63 4.64 3gayB1 ASP 278 HB2 -0.40 0.10 0.14 -0.04 2.71 2.51 3gayB1 ASP 278 HB3 -0.24 -0.04 0.20 -0.04 2.70 2.58 3gayB1 PRO 279 HA -1.47 0.10 0.39 -0.51 4.44 2.95 3gayB1 PRO 279 HB2 -0.16 -0.01 0.06 -0.04 2.28 2.13 3gayB1 PRO 279 HB3 -0.17 0.02 0.09 -0.04 2.02 1.92 3gayB1 PRO 279 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 3gayB1 PRO 279 HG3 0.11 0.11 0.09 -0.04 2.03 2.30 3gayB1 PRO 279 HD2 -0.07 0.04 0.26 -0.04 3.68 3.87 3gayB1 PRO 279 HD3 0.04 0.48 0.39 -0.04 3.65 4.51 3gayB1 ARG 280 H -0.22 0.15 -0.28 -0.55 8.46 7.55 3gayB1 ARG 280 HA -0.18 -0.00 0.47 -0.75 4.34 3.88 3gayB1 ARG 280 HB2 -0.14 0.02 0.03 -0.04 1.90 1.77 3gayB1 ARG 280 HB3 -0.10 0.06 0.00 -0.04 1.80 1.72 3gayB1 ARG 280 HG2 -0.09 -0.00 0.02 -0.04 1.67 1.56 3gayB1 ARG 280 HG3 -0.11 -0.05 0.03 -0.04 1.67 1.50 3gayB1 ARG 280 HD2 -0.07 0.04 -0.00 -0.04 3.22 3.15 3gayB1 ARG 280 HD3 -0.06 0.02 0.00 -0.04 3.22 3.15 3gayB1 ASP 281 H -0.22 0.35 -0.22 -0.55 8.40 7.76 3gayB1 ASP 281 HA -0.09 0.06 0.41 -0.75 4.63 4.27 3gayB1 ASP 281 HB2 0.00 0.12 -0.01 -0.04 2.71 2.78 3gayB1 ASP 281 HB3 -0.02 0.05 0.04 -0.04 2.70 2.73 3gayB1 TYR 282 H -0.48 0.21 -0.31 -0.55 8.29 7.16 3gayB1 TYR 282 HA -0.03 0.28 1.01 -0.75 4.56 5.07 3gayB1 TYR 282 HB2 -0.12 -0.06 0.04 -0.04 3.06 2.88 3gayB1 TYR 282 HB3 0.04 0.09 -0.04 -0.04 2.98 3.03 3gayB1 TYR 282 HD2 0.08 -0.02 -0.22 -0.04 7.15 6.95 3gayB1 TYR 282 HE2 0.13 -0.01 -0.23 -0.04 6.85 6.70 3gayB1 LEU 283 H -0.36 0.69 0.23 -0.55 8.37 8.39 3gayB1 LEU 283 HA 0.04 0.05 0.53 -0.75 4.35 4.21 3gayB1 LEU 283 HB2 -0.17 0.19 0.11 -0.04 1.64 1.72 3gayB1 LEU 283 HB3 -0.05 -0.08 -0.05 -0.04 1.64 1.42 3gayB1 LEU 283 HG 0.02 -0.10 0.02 -0.04 1.64 1.53 3gayB1 LEU 283 HD13 0.18 0.01 -0.02 -0.04 0.93 1.06 3gayB1 LEU 283 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.78 3gayB1 GLY 284 H -0.10 0.39 -0.09 -0.55 8.43 8.09 3gayB1 GLY 284 HA2 -0.04 -0.02 0.45 -0.51 4.01 3.89 3gayB1 GLY 284 HA3 -0.05 0.20 0.29 -0.51 4.01 3.94 3gayB1 PRO 285 HA -0.02 0.02 0.39 -0.51 4.44 4.32 3gayB1 PRO 285 HB2 -0.00 0.11 -0.06 -0.04 2.28 2.28 3gayB1 PRO 285 HB3 -0.01 0.01 0.05 -0.04 2.02 2.02 3gayB1 PRO 285 HG2 -0.00 0.24 0.10 -0.04 2.03 2.33 3gayB1 PRO 285 HG3 -0.02 -0.02 0.02 -0.04 2.03 1.97 3gayB1 PRO 285 HD2 -0.01 -0.08 -0.58 -0.04 3.68 2.98 3gayB1 PRO 285 HD3 -0.04 0.14 -0.06 -0.04 3.65 3.65 3gayB1 GLY 286 H -0.00 0.34 -0.62 -0.55 8.43 7.61 3gayB1 GLY 286 HA2 -0.02 0.05 0.46 -0.51 4.01 3.99 3gayB1 GLY 286 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 3gayB1 ARG 287 H -0.02 0.73 -0.03 -0.55 8.46 8.60 3gayB1 ARG 287 HA -0.02 -0.04 0.43 -0.75 4.34 3.95 3gayB1 ARG 287 HB2 -0.02 -0.13 0.16 -0.04 1.90 1.88 3gayB1 ARG 287 HB3 -0.02 0.23 0.27 -0.04 1.80 2.23 3gayB1 ARG 287 HG2 -0.02 0.03 -0.31 -0.04 1.67 1.33 3gayB1 ARG 287 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.63 3gayB1 ARG 287 HD2 -0.01 0.00 -0.11 -0.04 3.22 3.05 3gayB1 ARG 287 HD3 -0.01 -0.12 0.02 -0.04 3.22 3.07 3gayB1 ASP 288 H -0.03 0.57 -0.14 -0.55 8.40 8.26 3gayB1 ASP 288 HA -0.03 0.03 0.37 -0.75 4.63 4.24 3gayB1 ASP 288 HB2 -0.02 0.08 0.09 -0.04 2.71 2.82 3gayB1 ASP 288 HB3 -0.03 -0.02 -0.01 -0.04 2.70 2.60 3gayB1 ALA 289 H -0.03 0.54 -0.30 -0.55 8.40 8.07 3gayB1 ALA 289 HA -0.03 0.00 0.41 -0.75 4.34 3.97 3gayB1 ALA 289 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 3gayB1 ILE 290 H -0.04 0.50 -0.27 -0.55 8.25 7.89 3gayB1 ILE 290 HA -0.06 -0.07 0.44 -0.75 4.18 3.73 3gayB1 ILE 290 HB -0.05 0.24 0.21 -0.04 1.89 2.25 3gayB1 ILE 290 HG12 -0.04 -0.10 0.11 -0.04 1.49 1.41 3gayB1 ILE 290 HG13 -0.03 0.19 0.06 -0.04 1.21 1.39 3gayB1 ILE 290 HG23 -0.11 -0.01 -0.21 -0.04 0.93 0.56 3gayB1 ILE 290 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 3gayB1 THR 291 H -0.06 0.49 -0.07 -0.55 8.28 8.09 3gayB1 THR 291 HA -0.11 0.06 0.41 -0.75 4.39 3.99 3gayB1 THR 291 HB -0.05 0.09 0.18 -0.04 4.32 4.50 3gayB1 THR 291 HG23 -0.06 -0.02 -0.14 -0.04 1.22 0.96 3gayB1 GLU 292 H -0.05 0.58 -0.13 -0.55 8.60 8.45 3gayB1 GLU 292 HA -0.05 0.03 0.36 -0.75 4.29 3.88 3gayB1 GLU 292 HB2 -0.03 0.05 0.12 -0.04 2.09 2.19 3gayB1 GLU 292 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 3gayB1 GLU 292 HG2 -0.03 0.14 0.05 -0.04 2.34 2.46 3gayB1 GLU 292 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.23 3gayB1 MET 293 H -0.06 0.53 -0.22 -0.55 8.47 8.18 3gayB1 MET 293 HA -0.05 0.00 0.49 -0.75 4.52 4.22 3gayB1 MET 293 HB2 -0.04 0.01 0.11 -0.04 2.15 2.19 3gayB1 MET 293 HB3 -0.06 0.13 0.16 -0.04 2.03 2.22 3gayB1 MET 293 HG2 -0.03 -0.05 0.05 -0.04 2.63 2.56 3gayB1 MET 293 HG3 -0.02 -0.07 -0.01 -0.04 2.56 2.42 3gayB1 MET 293 HE3 -0.05 0.04 -0.19 -0.04 2.10 1.86 3gayB1 LEU 294 H -0.12 0.56 -0.14 -0.55 8.37 8.12 3gayB1 LEU 294 HA -0.15 -0.07 0.44 -0.75 4.35 3.81 3gayB1 LEU 294 HB2 -0.21 0.25 0.16 -0.04 1.64 1.79 3gayB1 LEU 294 HB3 -0.25 0.02 -0.05 -0.04 1.64 1.31 3gayB1 LEU 294 HG -0.85 -0.03 -0.01 -0.04 1.64 0.71 3gayB1 LEU 294 HD13 -0.23 -0.03 -0.08 -0.04 0.93 0.55 3gayB1 LEU 294 HD23 -0.53 0.02 -0.09 -0.04 0.89 0.24 3gayB1 ILE 295 H -0.10 0.49 -0.10 -0.55 8.25 7.99 3gayB1 ILE 295 HA -0.08 0.02 0.39 -0.75 4.18 3.76 3gayB1 ILE 295 HB -0.06 0.12 0.15 -0.04 1.89 2.06 3gayB1 ILE 295 HG12 -0.06 0.02 0.07 -0.04 1.49 1.47 3gayB1 ILE 295 HG13 -0.08 0.11 0.13 -0.04 1.21 1.33 3gayB1 ILE 295 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.71 3gayB1 ILE 295 HD13 -0.05 -0.02 -0.05 -0.04 0.88 0.72 3gayB1 PRO 296 HA -0.06 0.09 0.52 -0.51 4.44 4.49 3gayB1 PRO 296 HB2 -0.05 -0.03 -0.01 -0.04 2.28 2.15 3gayB1 PRO 296 HB3 -0.04 0.03 0.09 -0.04 2.02 2.07 3gayB1 PRO 296 HG2 -0.06 0.06 0.06 -0.04 2.03 2.05 3gayB1 PRO 296 HG3 -0.04 0.00 0.08 -0.04 2.03 2.03 3gayB1 PRO 296 HD2 -0.07 0.27 -0.06 -0.04 3.68 3.78 3gayB1 PRO 296 HD3 -0.05 0.09 0.10 -0.04 3.65 3.75 3gayB1 LYS 297 H -0.14 0.29 -0.34 -0.55 8.42 7.68 3gayB1 LYS 297 HA -0.28 -0.00 0.49 -0.75 4.32 3.77 3gayB1 LYS 297 HB2 -0.16 0.03 0.13 -0.04 1.87 1.83 3gayB1 LYS 297 HB3 -0.25 0.12 0.16 -0.04 1.79 1.79 3gayB1 LYS 297 HG2 -1.41 0.03 -0.13 -0.04 1.46 -0.09 3gayB1 LYS 297 HG3 -0.27 -0.05 0.02 -0.04 1.46 1.12 3gayB1 LYS 297 HD2 0.09 0.04 -0.06 -0.04 1.69 1.73 3gayB1 LYS 297 HD3 0.23 -0.03 -0.07 -0.04 1.68 1.76 3gayB1 LYS 297 HE2 -0.04 0.19 -0.03 -0.04 2.99 3.06 3gayB1 LYS 297 HE3 0.09 -0.13 -0.06 -0.04 2.99 2.84 3gayB1 ILE 298 H -0.18 0.81 0.04 -0.55 8.25 8.37 3gayB1 ILE 298 HA -0.11 -0.05 0.40 -0.75 4.18 3.67 3gayB1 ILE 298 HB -0.05 0.14 0.10 -0.04 1.89 2.04 3gayB1 ILE 298 HG12 0.24 -0.05 0.01 -0.04 1.49 1.65 3gayB1 ILE 298 HG13 0.01 -0.07 0.04 -0.04 1.21 1.14 3gayB1 ILE 298 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.80 3gayB1 ILE 298 HD13 -0.09 -0.01 -0.21 -0.04 0.88 0.53 3gayB1 LYS 299 H -0.08 0.46 -0.19 -0.55 8.42 8.06 3gayB1 LYS 299 HA -0.00 0.02 0.42 -0.75 4.32 4.00 3gayB1 LYS 299 HB2 -0.04 0.02 0.18 -0.04 1.87 1.99 3gayB1 LYS 299 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 3gayB1 LYS 299 HG2 -0.03 0.00 0.04 -0.04 1.46 1.43 3gayB1 LYS 299 HG3 -0.04 0.14 0.05 -0.04 1.46 1.57 3gayB1 LYS 299 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.56 3gayB1 LYS 299 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 3gayB1 LYS 299 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 3gayB1 LYS 299 HE3 -0.04 -0.01 -0.10 -0.04 2.99 2.80 3gayB1 ALA 300 H -0.06 0.47 -0.12 -0.55 8.40 8.14 3gayB1 ALA 300 HA 0.06 0.06 0.52 -0.75 4.34 4.22 3gayB1 ALA 300 HB3 0.02 -0.02 0.10 -0.04 1.41 1.46 3gayB1 PHE 301 H 0.05 0.40 -0.16 -0.55 8.34 8.07 3gayB1 PHE 301 HA 0.06 -0.03 0.38 -0.75 4.62 4.27 3gayB1 PHE 301 HB2 0.08 0.06 0.15 -0.04 3.15 3.39 3gayB1 PHE 301 HB3 0.07 0.08 -0.07 -0.04 3.06 3.11 3gayB1 PHE 301 HD2 0.07 -0.02 -0.15 -0.04 7.28 7.14 3gayB1 PHE 301 HE2 0.06 -0.08 -0.10 -0.04 7.38 7.22 3gayB1 PHE 301 HZ 0.07 -0.08 -0.13 -0.04 7.32 7.14 3gayB1 GLY 302 H 0.16 0.30 -0.30 -0.55 8.43 8.04 3gayB1 GLY 302 HA2 0.11 0.08 0.33 -0.51 4.01 4.01 3gayB1 GLY 302 HA3 0.17 0.20 0.75 -0.51 4.01 4.62 3gayB1 SER 303 H 0.12 0.10 -0.00 -0.55 8.46 8.13 3gayB1 SER 303 HA -0.60 0.16 0.49 -0.75 4.49 3.79 3gayB1 SER 303 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.95 3gayB1 SER 303 HB3 0.14 0.20 0.01 -0.04 3.93 4.23 3gayB1 ALA 304 H 0.00 0.04 -0.20 -0.55 8.40 7.70 3gayB1 ALA 304 HA -0.04 0.07 0.29 -0.75 4.34 3.90 3gayB1 ALA 304 HB3 -0.04 -0.01 0.06 -0.04 1.41 1.37 3gayB1 GLY 305 H -0.09 0.60 0.30 -0.55 8.43 8.69 3gayB1 GLY 305 HA2 -0.14 -0.05 0.44 -0.51 4.01 3.75 3gayB1 GLY 305 HA3 -0.23 -0.00 0.40 -0.51 4.01 3.67 3gayB1 HIS 306 H -0.12 0.47 -0.17 -0.55 8.41 8.05 3gayB1 HIS 306 HA -0.11 0.16 0.94 -0.75 4.63 4.87 3gayB1 HIS 306 HB2 -0.36 0.12 0.10 -0.04 3.26 3.08 3gayB1 HIS 306 HB3 -0.05 -0.11 0.10 -0.04 3.20 3.09 3gayB1 HIS 306 HD2 -0.59 0.05 -0.02 -0.04 6.97 6.37 3gayB1 HIS 306 HE1 -0.06 -0.06 -0.02 -0.04 7.75 7.57 3gayB1 ALA 307 H -0.05 0.62 0.08 -0.55 8.40 8.50 3gayB1 ALA 307 HA -0.08 0.00 0.29 -0.75 4.34 3.80 3gayB1 ALA 307 HB3 -0.06 -0.01 -0.27 -0.04 1.41 1.04 3gayB1 GLY 308 H -0.09 0.12 -0.44 -0.55 8.43 7.47 3gayB1 GLY 308 HA2 -0.13 0.23 0.69 -0.51 4.01 4.29 3gayB1 GLY 308 HA3 -0.08 -0.05 0.27 -0.51 4.01 3.64 3gayB1 ASP 309 H -0.10 0.57 -0.27 -0.55 8.40 8.06 3gayB1 ASP 309 HA 0.03 0.03 0.37 -0.75 4.63 4.30 3gayB1 ASP 309 HB2 0.31 0.08 0.07 -0.04 2.71 3.13 3gayB1 ASP 309 HB3 0.21 -0.07 -0.00 -0.04 2.70 2.79 3gayB1 TYR 310 H -0.45 0.25 -0.18 -0.55 8.29 7.36 3gayB1 TYR 310 HA 0.05 0.14 0.78 -0.75 4.56 4.77 3gayB1 TYR 310 HB2 0.06 0.01 -0.06 -0.04 3.06 3.03 3gayB1 TYR 310 HB3 0.06 0.06 -0.16 -0.04 2.98 2.89 3gayB1 TYR 310 HD2 0.07 -0.01 -0.31 -0.04 7.15 6.86 3gayB1 TYR 310 HE2 0.10 -0.02 -0.09 -0.04 6.85 6.80 3gayB1 LYS 311 H 0.16 0.13 0.10 -0.55 8.42 8.26 3gayB1 LYS 311 HA 0.04 0.12 0.61 -0.75 4.32 4.34 3gayB1 LYS 311 HB2 0.06 0.02 0.06 -0.04 1.87 1.97 3gayB1 LYS 311 HB3 0.10 -0.04 0.14 -0.04 1.79 1.95 3gayB1 LYS 311 HG2 0.05 -0.05 -0.05 -0.04 1.46 1.38 3gayB1 LYS 311 HG3 0.07 0.07 -0.33 -0.04 1.46 1.22 3gayB1 LYS 311 HD2 0.03 0.04 0.04 -0.04 1.69 1.76 3gayB1 LYS 311 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 3gayB1 LYS 311 HE2 0.03 0.06 -0.02 -0.04 2.99 3.02 3gayB1 LYS 311 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 3gayB1 VAL 312 H 0.07 0.19 0.10 -0.55 8.24 8.05 3gayB1 VAL 312 HA 0.26 -0.00 0.39 -0.75 4.13 4.02 3gayB1 VAL 312 HB 0.07 -0.01 0.03 -0.04 2.12 2.17 3gayB1 VAL 312 HG13 0.12 -0.02 -0.30 -0.04 0.97 0.73 3gayB1 VAL 312 HG23 0.11 0.05 -0.06 -0.04 0.95 1.01 3gayB1 VAL 313 H 0.19 0.10 0.18 -0.55 8.24 8.16 3gayB1 VAL 313 HA 0.03 0.05 0.64 -0.75 4.13 4.10 3gayB1 VAL 313 HB 0.24 -0.07 0.17 -0.04 2.12 2.42 3gayB1 VAL 313 HG13 -0.28 0.04 -0.12 -0.04 0.97 0.57 3gayB1 VAL 313 HG23 0.27 0.04 0.01 -0.04 0.95 1.23 3gayB1 SER 314 H -0.05 0.09 0.18 -0.55 8.46 8.14 3gayB1 SER 314 HA -0.02 0.24 0.44 -0.75 4.49 4.40 3gayB1 SER 314 HB2 -0.03 0.01 0.19 -0.04 3.95 4.08 3gayB1 SER 314 HB3 -0.03 0.13 0.16 -0.04 3.93 4.16 3gayB1 LEU 315 H -0.03 0.20 0.18 -0.55 8.37 8.16 3gayB1 LEU 315 HA -0.10 0.16 0.50 -0.75 4.35 4.15 3gayB1 LEU 315 HB2 -0.02 -0.10 0.15 -0.04 1.64 1.63 3gayB1 LEU 315 HB3 -0.02 0.28 0.05 -0.04 1.64 1.91 3gayB1 LEU 315 HG 0.02 -0.06 0.05 -0.04 1.64 1.61 3gayB1 LEU 315 HD13 0.04 0.03 -0.04 -0.04 0.93 0.92 3gayB1 LEU 315 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 3gayB1 GLU 316 H -0.07 0.04 -0.10 -0.55 8.60 7.93 3gayB1 GLU 316 HA -0.08 0.18 0.39 -0.75 4.29 4.03 3gayB1 GLU 316 HB2 -0.05 0.02 0.10 -0.04 2.09 2.13 3gayB1 GLU 316 HB3 -0.06 -0.06 0.06 -0.04 1.99 1.88 3gayB1 GLU 316 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.23 3gayB1 GLU 316 HG3 -0.07 0.02 -0.19 -0.04 2.34 2.06 3gayB1 GLU 317 H -0.15 0.03 -0.31 -0.55 8.60 7.62 3gayB1 GLU 317 HA -0.17 0.08 0.40 -0.75 4.29 3.85 3gayB1 GLU 317 HB2 -0.22 0.07 0.06 -0.04 2.09 1.96 3gayB1 GLU 317 HB3 -0.17 0.04 0.05 -0.04 1.99 1.87 3gayB1 GLU 317 HG2 -0.08 0.05 0.03 -0.04 2.34 2.30 3gayB1 GLU 317 HG3 -0.09 -0.11 0.06 -0.04 2.34 2.16 3gayB1 ALA 318 H -0.42 0.45 -0.29 -0.55 8.40 7.59 3gayB1 ALA 318 HA -2.01 -0.02 0.36 -0.75 4.34 1.91 3gayB1 ALA 318 HB3 -0.65 0.04 0.14 -0.04 1.41 0.90 3gayB1 LYS 319 H -0.25 0.34 -0.52 -0.55 8.42 7.45 3gayB1 LYS 319 HA 0.04 0.11 0.35 -0.75 4.32 4.07 3gayB1 LYS 319 HB2 -0.09 0.09 0.06 -0.04 1.87 1.89 3gayB1 LYS 319 HB3 -0.02 -0.04 -0.00 -0.04 1.79 1.68 3gayB1 LYS 319 HG2 -0.02 0.00 -0.29 -0.04 1.46 1.11 3gayB1 LYS 319 HG3 -0.08 0.14 -0.10 -0.04 1.46 1.39 3gayB1 LYS 319 HD2 -0.05 -0.06 0.05 -0.04 1.69 1.58 3gayB1 LYS 319 HD3 -0.03 0.05 0.07 -0.04 1.68 1.73 3gayB1 LYS 319 HE2 -0.05 0.06 0.13 -0.04 2.99 3.09 3gayB1 LYS 319 HE3 -0.05 -0.03 -0.07 -0.04 2.99 2.80 3gayB1 ALA 320 H -0.26 0.41 -0.35 -0.55 8.40 7.66 3gayB1 ALA 320 HA -0.04 0.01 0.34 -0.75 4.34 3.90 3gayB1 ALA 320 HB3 -0.09 0.01 0.10 -0.04 1.41 1.39 3gayB1 TRP 321 H -0.32 0.48 -0.36 -0.55 7.97 7.22 3gayB1 TRP 321 HA -0.22 0.03 0.38 -0.75 4.62 4.06 3gayB1 TRP 321 HB2 -1.11 0.13 0.05 -0.04 3.23 2.26 3gayB1 TRP 321 HB3 -0.63 -0.03 0.04 -0.04 3.23 2.56 3gayB1 TRP 321 HD1 -0.15 0.00 -0.07 -0.04 7.22 6.96 3gayB1 TRP 321 HE1 -0.09 -0.03 -0.03 -0.04 10.20 10.01 3gayB1 TRP 321 HE3 -0.42 0.07 0.02 -0.04 7.59 7.22 3gayB1 TRP 321 HZ2 -0.05 -0.02 0.00 -0.04 7.44 7.33 3gayB1 TRP 321 HZ3 -0.01 -0.15 0.04 -0.04 7.13 6.97 3gayB1 TRP 321 HH2 -0.03 -0.12 0.04 -0.04 7.19 7.04 3gayB1 TYR 322 H 0.02 0.37 -0.35 -0.55 8.29 7.77 3gayB1 TYR 322 HA 0.05 0.18 0.80 -0.75 4.56 4.84 3gayB1 TYR 322 HB2 0.01 0.16 0.04 -0.04 3.06 3.22 3gayB1 TYR 322 HB3 0.05 -0.07 0.13 -0.04 2.98 3.05 3gayB1 TYR 322 HD2 -0.09 0.11 0.00 -0.04 7.15 7.14 3gayB1 TYR 322 HE2 -0.15 0.00 -0.11 -0.04 6.85 6.55 3gayB1 LYS 323 H 0.07 0.32 -0.44 -0.55 8.42 7.81 3gayB1 LYS 323 HA 0.07 0.18 0.64 -0.75 4.32 4.45 3gayB1 LYS 323 HB2 0.03 0.05 0.04 -0.04 1.87 1.95 3gayB1 LYS 323 HB3 0.03 -0.07 0.05 -0.04 1.79 1.75 3gayB1 LYS 323 HG2 0.05 0.00 -0.04 -0.04 1.46 1.42 3gayB1 LYS 323 HG3 0.07 0.15 -0.27 -0.04 1.46 1.36 3gayB1 LYS 323 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.57 3gayB1 LYS 323 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.60 3gayB1 LYS 323 HE2 -0.00 0.07 -0.25 -0.04 2.99 2.77 3gayB1 LYS 323 HE3 -0.00 -0.02 -0.13 -0.04 2.99 2.80