============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 10 1.040 24.863 -3.197 63.449 -99.200 -91.000 TRP6 10 1.020 22.769 -2.367 64.149 -99.200 -91.000 PHE 30 1.000 12.799 6.204 65.710 -99.200 -91.000 PHE 31 1.000 15.212 7.416 60.834 -99.200 -91.000 HIS 32 0.900 23.238 9.734 67.073 -99.200 -91.000 HIS 38 0.900 21.742 1.318 70.116 -99.200 -91.000 TYR 47 0.840 17.384 3.162 72.384 -99.200 -91.000 TYR 71 0.840 18.369 -9.615 72.969 -99.200 -91.000 HIS 76 0.900 19.683 -19.674 67.100 -99.200 -91.000 TYR 98 0.840 19.021 -5.900 54.186 -99.200 -91.000 TYR 104 0.840 9.833 2.973 61.029 -99.200 -91.000 PHE 108 1.000 12.122 -7.748 63.843 -99.200 -91.000 HIS 109 0.900 9.030 -3.422 66.361 -99.200 -91.000 TYR 114 0.840 7.911 -16.908 71.061 -99.200 -91.000 HIS 118 0.900 10.173 -20.517 74.283 -99.200 -91.000 TRP 119 1.040 16.533 -16.432 78.605 -99.200 -91.000 TRP6 119 1.020 16.672 -14.911 80.406 -99.200 -91.000 TRP 121 1.040 6.895 -21.077 80.091 -99.200 -91.000 TRP6 121 1.020 4.764 -20.365 80.836 -99.200 -91.000 TYR 131 0.840 3.925 -6.472 82.822 -99.200 -91.000 PHE 140 1.000 3.926 -4.040 69.869 -99.200 -91.000 HIS 145 0.900 1.477 -19.727 77.002 -99.200 -91.000 HIS 158 0.900 -0.154 -6.230 56.070 -99.200 -91.000 HIS 193 0.900 -2.855 -24.231 71.998 -99.200 -91.000 HIS 233 0.900 6.698 -30.418 50.041 -99.200 -91.000 HIS 259 0.900 -3.413 -16.355 42.401 -99.200 -91.000 PHE 260 1.000 -8.173 -19.876 48.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gvdK1 MET 1 HA 0.01 -0.06 0.21 -0.75 4.52 3.93 3gvdK1 MET 1 HB2 0.00 0.02 0.02 -0.04 2.15 2.15 3gvdK1 MET 1 HB3 -0.02 -0.03 -0.05 -0.04 2.03 1.89 3gvdK1 MET 1 HG2 -0.01 -0.10 -0.03 -0.04 2.63 2.46 3gvdK1 MET 1 HG3 0.00 0.03 0.01 -0.04 2.56 2.56 3gvdK1 MET 1 HE3 -0.03 -0.01 -0.10 -0.04 2.10 1.92 3gvdK1 SER 2 H 0.00 0.06 0.12 -0.55 8.46 8.09 3gvdK1 SER 2 HA 0.00 0.24 0.50 -0.75 4.49 4.48 3gvdK1 SER 2 HB2 0.00 0.14 0.10 -0.04 3.95 4.16 3gvdK1 SER 2 HB3 0.00 0.07 0.17 -0.04 3.93 4.12 3gvdK1 SER 3 H -0.00 0.24 0.21 -0.55 8.46 8.36 3gvdK1 SER 3 HA -0.02 0.12 0.44 -0.75 4.49 4.27 3gvdK1 SER 3 HB2 -0.01 -0.00 0.17 -0.04 3.95 4.07 3gvdK1 SER 3 HB3 -0.01 0.05 0.02 -0.04 3.93 3.95 3gvdK1 GLU 4 H -0.00 0.08 -0.16 -0.55 8.60 7.96 3gvdK1 GLU 4 HA -0.00 0.17 0.57 -0.75 4.29 4.27 3gvdK1 GLU 4 HB2 -0.00 0.01 -0.01 -0.04 2.09 2.05 3gvdK1 GLU 4 HB3 -0.00 0.09 0.05 -0.04 1.99 2.08 3gvdK1 GLU 4 HG2 -0.00 0.07 -0.00 -0.04 2.34 2.36 3gvdK1 GLU 4 HG3 -0.00 -0.14 0.08 -0.04 2.34 2.23 3gvdK1 GLU 5 H -0.01 0.03 -0.17 -0.55 8.60 7.91 3gvdK1 GLU 5 HA -0.02 0.12 0.53 -0.75 4.29 4.17 3gvdK1 GLU 5 HB2 -0.01 0.03 0.14 -0.04 2.09 2.21 3gvdK1 GLU 5 HB3 -0.01 0.06 0.04 -0.04 1.99 2.04 3gvdK1 GLU 5 HG2 -0.01 0.08 0.04 -0.04 2.34 2.41 3gvdK1 GLU 5 HG3 -0.00 -0.10 0.05 -0.04 2.34 2.25 3gvdK1 LEU 6 H -0.01 0.51 -0.21 -0.55 8.37 8.10 3gvdK1 LEU 6 HA -0.01 0.04 0.47 -0.75 4.35 4.09 3gvdK1 LEU 6 HB2 -0.03 0.13 0.04 -0.04 1.64 1.73 3gvdK1 LEU 6 HB3 -0.02 0.13 0.13 -0.04 1.64 1.83 3gvdK1 LEU 6 HG -0.05 -0.06 -0.13 -0.04 1.64 1.36 3gvdK1 LEU 6 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.86 3gvdK1 LEU 6 HD23 -0.09 0.00 -0.06 -0.04 0.89 0.71 3gvdK1 GLU 7 H 0.01 0.48 -0.12 -0.55 8.60 8.43 3gvdK1 GLU 7 HA 0.11 0.01 0.44 -0.75 4.29 4.09 3gvdK1 GLU 7 HB2 0.01 0.21 0.32 -0.04 2.09 2.60 3gvdK1 GLU 7 HB3 0.02 0.07 0.05 -0.04 1.99 2.09 3gvdK1 GLU 7 HG2 0.06 -0.00 0.06 -0.04 2.34 2.42 3gvdK1 GLU 7 HG3 0.04 -0.01 0.10 -0.04 2.34 2.44 3gvdK1 GLN 8 H -0.00 0.27 -0.60 -0.55 8.47 7.59 3gvdK1 GLN 8 HA -0.04 0.08 0.45 -0.75 4.36 4.10 3gvdK1 GLN 8 HB2 -0.04 0.08 0.17 -0.04 2.15 2.32 3gvdK1 GLN 8 HB3 -0.07 -0.01 -0.01 -0.04 2.02 1.89 3gvdK1 GLN 8 HG2 -0.03 -0.02 -0.00 -0.04 2.40 2.31 3gvdK1 GLN 8 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 3gvdK1 GLN 8 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 3gvdK1 GLN 8 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.61 3gvdK1 VAL 9 H -0.07 0.51 0.05 -0.55 8.24 8.18 3gvdK1 VAL 9 HA -0.43 0.05 0.57 -0.75 4.13 3.58 3gvdK1 VAL 9 HB -0.20 0.03 0.13 -0.04 2.12 2.03 3gvdK1 VAL 9 HG13 -0.01 0.15 0.24 -0.04 0.97 1.30 3gvdK1 VAL 9 HG23 -0.09 -0.01 -0.11 -0.04 0.95 0.71 3gvdK1 TRP 10 H 0.15 0.61 -0.16 -0.55 7.97 8.03 3gvdK1 TRP 10 HA -0.09 0.01 0.39 -0.75 4.62 4.18 3gvdK1 TRP 10 HB2 -0.07 -0.10 0.11 -0.04 3.23 3.13 3gvdK1 TRP 10 HB3 -0.07 0.17 0.11 -0.04 3.23 3.40 3gvdK1 TRP 10 HD1 -0.04 0.11 -0.17 -0.04 7.22 7.07 3gvdK1 TRP 10 HE1 -0.03 0.15 -0.42 -0.04 10.20 9.85 3gvdK1 TRP 10 HE3 -0.05 -0.00 -0.01 -0.04 7.59 7.48 3gvdK1 TRP 10 HZ2 0.01 0.33 -0.26 -0.04 7.44 7.48 3gvdK1 TRP 10 HZ3 -0.02 0.04 -0.08 -0.04 7.13 7.03 3gvdK1 TRP 10 HH2 0.01 0.12 -0.01 -0.04 7.19 7.27 3gvdK1 SER 11 H -0.03 0.42 -0.24 -0.55 8.46 8.07 3gvdK1 SER 11 HA -0.40 0.05 0.47 -0.75 4.49 3.86 3gvdK1 SER 11 HB2 -0.06 -0.01 0.10 -0.04 3.95 3.94 3gvdK1 SER 11 HB3 -0.04 0.25 0.25 -0.04 3.93 4.35 3gvdK1 ASN 12 H -0.20 0.61 -0.18 -0.55 8.53 8.22 3gvdK1 ASN 12 HA -0.12 0.05 0.65 -0.75 4.76 4.58 3gvdK1 ASN 12 HB2 -0.40 0.13 0.33 -0.04 2.88 2.90 3gvdK1 ASN 12 HB3 -0.28 -0.10 -0.01 -0.04 2.79 2.36 3gvdK1 ASN 12 HD21 -0.11 -0.01 -0.03 -0.04 7.03 6.84 3gvdK1 ASN 12 HD22 -0.82 -0.04 0.00 -0.04 7.74 6.84 3gvdK1 ILE 13 H -0.28 0.63 -0.11 -0.55 8.25 7.95 3gvdK1 ILE 13 HA -0.12 -0.09 0.48 -0.75 4.18 3.70 3gvdK1 ILE 13 HB -0.50 0.22 0.16 -0.04 1.89 1.73 3gvdK1 ILE 13 HG12 0.01 -0.16 -0.21 -0.04 1.49 1.09 3gvdK1 ILE 13 HG13 -0.09 0.20 0.04 -0.04 1.21 1.31 3gvdK1 ILE 13 HG23 -0.26 -0.02 -0.16 -0.04 0.93 0.45 3gvdK1 ILE 13 HD13 0.17 -0.01 -0.11 -0.04 0.88 0.89 3gvdK1 LYS 14 H -0.62 0.42 -0.26 -0.55 8.42 7.41 3gvdK1 LYS 14 HA -0.43 -0.00 0.46 -0.75 4.32 3.59 3gvdK1 LYS 14 HB2 -0.52 0.05 0.10 -0.04 1.87 1.45 3gvdK1 LYS 14 HB3 -0.36 0.00 0.02 -0.04 1.79 1.41 3gvdK1 LYS 14 HG2 -1.39 -0.13 -0.13 -0.04 1.46 -0.24 3gvdK1 LYS 14 HG3 -2.04 0.11 -0.07 -0.04 1.46 -0.58 3gvdK1 LYS 14 HD2 -0.24 -0.06 -0.14 -0.04 1.69 1.21 3gvdK1 LYS 14 HD3 0.07 0.09 -0.13 -0.04 1.68 1.67 3gvdK1 LYS 14 HE2 0.06 -0.09 -0.06 -0.04 2.99 2.86 3gvdK1 LYS 14 HE3 -0.20 -0.09 -0.02 -0.04 2.99 2.63 3gvdK1 SER 15 H -0.23 0.48 -0.19 -0.55 8.46 7.98 3gvdK1 SER 15 HA -0.13 0.06 0.62 -0.75 4.49 4.28 3gvdK1 SER 15 HB2 -0.08 -0.05 0.12 -0.04 3.95 3.90 3gvdK1 SER 15 HB3 -0.11 0.10 0.17 -0.04 3.93 4.04 3gvdK1 GLU 16 H -0.16 0.34 -0.42 -0.55 8.60 7.82 3gvdK1 GLU 16 HA -0.10 0.08 0.57 -0.75 4.29 4.08 3gvdK1 GLU 16 HB2 -0.13 0.23 0.23 -0.04 2.09 2.38 3gvdK1 GLU 16 HB3 -0.12 -0.08 -0.02 -0.04 1.99 1.72 3gvdK1 GLU 16 HG2 -0.05 0.01 0.08 -0.04 2.34 2.33 3gvdK1 GLU 16 HG3 -0.03 0.14 0.09 -0.04 2.34 2.50 3gvdK1 ALA 17 H -0.21 0.49 -0.01 -0.55 8.40 8.12 3gvdK1 ALA 17 HA -0.33 -0.01 0.35 -0.75 4.34 3.59 3gvdK1 ALA 17 HB3 -0.17 0.04 0.12 -0.04 1.41 1.36 3gvdK1 ARG 18 H -0.14 0.47 -0.19 -0.55 8.46 8.05 3gvdK1 ARG 18 HA -0.05 -0.01 0.36 -0.75 4.34 3.88 3gvdK1 ARG 18 HB2 -0.08 0.10 0.06 -0.04 1.90 1.94 3gvdK1 ARG 18 HB3 -0.05 -0.02 0.02 -0.04 1.80 1.71 3gvdK1 ARG 18 HG2 -0.07 -0.07 0.06 -0.04 1.67 1.54 3gvdK1 ARG 18 HG3 -0.12 0.37 0.17 -0.04 1.67 2.05 3gvdK1 ARG 18 HD2 -0.05 -0.04 0.01 -0.04 3.22 3.11 3gvdK1 ARG 18 HD3 -0.07 -0.00 0.01 -0.04 3.22 3.12 3gvdK1 ALA 19 H -0.11 0.33 -0.31 -0.55 8.40 7.77 3gvdK1 ALA 19 HA -0.05 0.01 0.42 -0.75 4.34 3.96 3gvdK1 ALA 19 HB3 -0.07 0.04 0.12 -0.04 1.41 1.45 3gvdK1 LEU 20 H -0.23 0.57 -0.12 -0.55 8.37 8.05 3gvdK1 LEU 20 HA -0.18 0.01 0.50 -0.75 4.35 3.92 3gvdK1 LEU 20 HB2 -0.83 0.12 0.22 -0.04 1.64 1.11 3gvdK1 LEU 20 HB3 -1.53 -0.06 -0.02 -0.04 1.64 -0.02 3gvdK1 LEU 20 HG -0.26 0.13 -0.01 -0.04 1.64 1.45 3gvdK1 LEU 20 HD13 -0.33 -0.04 -0.11 -0.04 0.93 0.41 3gvdK1 LEU 20 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.70 3gvdK1 ALA 21 H -0.17 0.80 0.04 -0.55 8.40 8.53 3gvdK1 ALA 21 HA 0.34 -0.08 0.25 -0.75 4.34 4.10 3gvdK1 ALA 21 HB3 0.12 0.01 0.09 -0.04 1.41 1.58 3gvdK1 GLU 22 H -0.01 0.43 -0.46 -0.55 8.60 8.02 3gvdK1 GLU 22 HA 0.03 0.01 0.44 -0.75 4.29 4.02 3gvdK1 GLU 22 HB2 -0.01 0.12 0.15 -0.04 2.09 2.31 3gvdK1 GLU 22 HB3 0.00 -0.04 -0.00 -0.04 1.99 1.90 3gvdK1 GLU 22 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 3gvdK1 GLU 22 HG3 0.00 0.05 -0.00 -0.04 2.34 2.35 3gvdK1 CYS 23 H 0.01 0.45 -0.10 -0.55 8.50 8.32 3gvdK1 CYS 23 HA 0.03 0.12 0.67 -0.75 4.58 4.64 3gvdK1 CYS 23 HB2 0.02 -0.07 0.14 -0.04 2.97 3.01 3gvdK1 CYS 23 HB3 -0.00 0.01 0.08 -0.04 2.97 3.02 3gvdK1 GLU 24 H 0.12 0.45 -0.22 -0.55 8.60 8.41 3gvdK1 GLU 24 HA 0.09 0.20 0.86 -0.75 4.29 4.68 3gvdK1 GLU 24 HB2 0.16 0.07 -0.12 -0.04 2.09 2.16 3gvdK1 GLU 24 HB3 0.37 -0.02 0.12 -0.04 1.99 2.41 3gvdK1 GLU 24 HG2 0.16 0.04 0.01 -0.04 2.34 2.51 3gvdK1 GLU 24 HG3 0.13 -0.25 0.02 -0.04 2.34 2.20 3gvdK1 PRO 25 HA 0.08 0.10 0.45 -0.51 4.44 4.56 3gvdK1 PRO 25 HB2 0.04 0.00 -0.01 -0.04 2.28 2.27 3gvdK1 PRO 25 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 3gvdK1 PRO 25 HG2 0.03 0.03 0.04 -0.04 2.03 2.10 3gvdK1 PRO 25 HG3 0.04 0.13 0.05 -0.04 2.03 2.22 3gvdK1 PRO 25 HD2 0.05 0.11 0.07 -0.04 3.68 3.87 3gvdK1 PRO 25 HD3 0.06 0.26 -0.45 -0.04 3.65 3.47 3gvdK1 MET 26 H 0.06 0.12 -0.43 -0.55 8.47 7.68 3gvdK1 MET 26 HA 0.02 0.11 0.51 -0.75 4.52 4.41 3gvdK1 MET 26 HB2 0.03 0.01 0.01 -0.04 2.15 2.16 3gvdK1 MET 26 HB3 -0.00 0.03 0.05 -0.04 2.03 2.06 3gvdK1 MET 26 HG2 0.03 -0.02 0.02 -0.04 2.63 2.61 3gvdK1 MET 26 HG3 0.01 0.03 0.02 -0.04 2.56 2.58 3gvdK1 MET 26 HE3 -0.00 0.00 0.02 -0.04 2.10 2.09 3gvdK1 LEU 27 H 0.10 0.68 -0.09 -0.55 8.37 8.51 3gvdK1 LEU 27 HA -0.06 0.18 0.89 -0.75 4.35 4.60 3gvdK1 LEU 27 HB2 0.12 0.12 0.02 -0.04 1.64 1.86 3gvdK1 LEU 27 HB3 -0.66 -0.07 0.10 -0.04 1.64 0.97 3gvdK1 LEU 27 HG 0.00 -0.08 -0.20 -0.04 1.64 1.33 3gvdK1 LEU 27 HD13 0.18 0.01 -0.03 -0.04 0.93 1.04 3gvdK1 LEU 27 HD23 -0.21 0.03 -0.05 -0.04 0.89 0.62 3gvdK1 ALA 28 H 0.13 0.27 -0.11 -0.55 8.40 8.13 3gvdK1 ALA 28 HA 0.35 0.00 0.45 -0.75 4.34 4.39 3gvdK1 ALA 28 HB3 0.11 0.08 0.11 -0.04 1.41 1.67 3gvdK1 SER 29 H 0.07 0.25 -0.13 -0.55 8.46 8.10 3gvdK1 SER 29 HA 0.05 0.06 0.44 -0.75 4.49 4.28 3gvdK1 SER 29 HB2 0.06 0.06 0.01 -0.04 3.95 4.03 3gvdK1 SER 29 HB3 0.04 0.02 0.04 -0.04 3.93 3.98 3gvdK1 PHE 30 H 0.12 0.13 -0.48 -0.55 8.34 7.56 3gvdK1 PHE 30 HA 0.01 0.07 0.50 -0.75 4.62 4.45 3gvdK1 PHE 30 HB2 -0.11 0.00 0.09 -0.04 3.15 3.09 3gvdK1 PHE 30 HB3 -0.41 0.21 0.20 -0.04 3.06 3.02 3gvdK1 PHE 30 HD2 -0.40 -0.01 -0.01 -0.04 7.28 6.81 3gvdK1 PHE 30 HE2 0.10 0.01 -0.04 -0.04 7.38 7.40 3gvdK1 PHE 30 HZ 0.09 0.10 -0.02 -0.04 7.32 7.46 3gvdK1 PHE 31 H -0.09 0.72 0.05 -0.55 8.34 8.46 3gvdK1 PHE 31 HA -0.29 0.03 0.47 -0.75 4.62 4.08 3gvdK1 PHE 31 HB2 0.03 0.12 0.15 -0.04 3.15 3.41 3gvdK1 PHE 31 HB3 -0.05 -0.10 0.06 -0.04 3.06 2.94 3gvdK1 PHE 31 HD2 -0.00 -0.03 -0.19 -0.04 7.28 7.02 3gvdK1 PHE 31 HE2 0.21 0.02 -0.13 -0.04 7.38 7.44 3gvdK1 PHE 31 HZ 0.26 0.01 -0.06 -0.04 7.32 7.49 3gvdK1 HIS 32 H 0.20 0.56 -0.24 -0.55 8.41 8.38 3gvdK1 HIS 32 HA -0.01 -0.07 0.36 -0.75 4.63 4.16 3gvdK1 HIS 32 HB2 0.03 0.08 0.08 -0.04 3.26 3.41 3gvdK1 HIS 32 HB3 0.01 0.09 0.13 -0.04 3.20 3.38 3gvdK1 HIS 32 HD2 -0.00 0.00 -0.04 -0.04 6.97 6.88 3gvdK1 HIS 32 HE1 -0.04 0.01 -0.08 -0.04 7.75 7.60 3gvdK1 ALA 33 H 0.08 0.52 -0.14 -0.55 8.40 8.31 3gvdK1 ALA 33 HA -0.11 0.04 0.35 -0.75 4.34 3.87 3gvdK1 ALA 33 HB3 0.10 0.01 0.08 -0.04 1.41 1.56 3gvdK1 THR 34 H -0.14 0.20 -0.51 -0.55 8.28 7.28 3gvdK1 THR 34 HA -0.17 0.11 0.59 -0.75 4.39 4.17 3gvdK1 THR 34 HB -0.34 0.08 0.15 -0.04 4.32 4.17 3gvdK1 THR 34 HG23 -0.01 -0.02 -0.14 -0.04 1.22 1.01 3gvdK1 LEU 35 H -0.07 0.50 0.02 -0.55 8.37 8.28 3gvdK1 LEU 35 HA 0.35 0.18 0.96 -0.75 4.35 5.08 3gvdK1 LEU 35 HB2 -0.07 -0.02 0.20 -0.04 1.64 1.71 3gvdK1 LEU 35 HB3 -0.15 -0.04 -0.04 -0.04 1.64 1.37 3gvdK1 LEU 35 HG -0.01 -0.02 -0.18 -0.04 1.64 1.39 3gvdK1 LEU 35 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.83 3gvdK1 LEU 35 HD23 0.15 0.03 -0.15 -0.04 0.89 0.88 3gvdK1 LEU 36 H -0.10 0.31 0.19 -0.55 8.37 8.22 3gvdK1 LEU 36 HA -0.15 0.01 0.31 -0.75 4.35 3.76 3gvdK1 LEU 36 HB2 -0.31 -0.02 0.22 -0.04 1.64 1.49 3gvdK1 LEU 36 HB3 -0.29 0.02 -0.00 -0.04 1.64 1.33 3gvdK1 LEU 36 HG -0.05 -0.03 -0.13 -0.04 1.64 1.38 3gvdK1 LEU 36 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.86 3gvdK1 LEU 36 HD23 -0.13 -0.02 0.04 -0.04 0.89 0.74 3gvdK1 LYS 37 H -0.38 0.48 -0.24 -0.55 8.42 7.73 3gvdK1 LYS 37 HA -0.26 0.00 0.28 -0.75 4.32 3.58 3gvdK1 LYS 37 HB2 -0.52 -0.02 0.00 -0.04 1.87 1.29 3gvdK1 LYS 37 HB3 -0.52 0.08 -0.03 -0.04 1.79 1.27 3gvdK1 LYS 37 HG2 -0.23 -0.03 -0.01 -0.04 1.46 1.15 3gvdK1 LYS 37 HG3 -0.12 -0.05 0.04 -0.04 1.46 1.30 3gvdK1 LYS 37 HD2 0.05 -0.04 -0.05 -0.04 1.69 1.61 3gvdK1 LYS 37 HD3 -0.18 0.06 -0.02 -0.04 1.68 1.50 3gvdK1 LYS 37 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 3gvdK1 LYS 37 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 3gvdK1 HIS 38 H -0.03 0.61 -0.39 -0.55 8.41 8.06 3gvdK1 HIS 38 HA 0.00 0.09 0.80 -0.75 4.63 4.77 3gvdK1 HIS 38 HB2 0.25 0.14 0.05 -0.04 3.26 3.66 3gvdK1 HIS 38 HB3 -0.06 -0.25 0.05 -0.04 3.20 2.90 3gvdK1 HIS 38 HD2 -0.06 -0.06 -0.10 -0.04 6.97 6.71 3gvdK1 HIS 38 HE1 -1.04 0.06 0.12 -0.04 7.75 6.85 3gvdK1 GLU 39 H 0.08 0.07 0.13 -0.55 8.60 8.33 3gvdK1 GLU 39 HA 0.35 0.33 0.96 -0.75 4.29 5.18 3gvdK1 GLU 39 HB2 0.07 -0.03 0.18 -0.04 2.09 2.27 3gvdK1 GLU 39 HB3 0.08 0.09 -0.01 -0.04 1.99 2.11 3gvdK1 GLU 39 HG2 0.03 -0.02 0.08 -0.04 2.34 2.39 3gvdK1 GLU 39 HG3 -0.03 -0.05 -0.04 -0.04 2.34 2.18 3gvdK1 ASN 40 H -0.44 0.20 -0.09 -0.55 8.53 7.65 3gvdK1 ASN 40 HA -1.84 0.13 0.39 -0.75 4.76 2.68 3gvdK1 ASN 40 HB2 -0.47 -0.09 0.10 -0.04 2.88 2.38 3gvdK1 ASN 40 HB3 -0.32 0.32 -0.00 -0.04 2.79 2.74 3gvdK1 ASN 40 HD21 -0.13 0.05 -0.08 -0.04 7.03 6.83 3gvdK1 ASN 40 HD22 -0.15 0.15 -0.27 -0.04 7.74 7.44 3gvdK1 LEU 41 H -1.03 0.21 0.11 -0.55 8.37 7.11 3gvdK1 LEU 41 HA -0.86 0.13 0.41 -0.75 4.35 3.28 3gvdK1 LEU 41 HB2 -0.09 0.04 0.12 -0.04 1.64 1.66 3gvdK1 LEU 41 HB3 -0.27 -0.03 0.10 -0.04 1.64 1.40 3gvdK1 LEU 41 HG -0.12 0.01 -0.18 -0.04 1.64 1.30 3gvdK1 LEU 41 HD13 0.12 0.00 -0.00 -0.04 0.93 1.01 3gvdK1 LEU 41 HD23 0.03 0.02 -0.08 -0.04 0.89 0.81 3gvdK1 GLY 42 H -0.42 0.09 -0.20 -0.55 8.43 7.36 3gvdK1 GLY 42 HA2 -0.38 0.09 0.22 -0.51 4.01 3.43 3gvdK1 GLY 42 HA3 -0.29 0.08 0.25 -0.51 4.01 3.54 3gvdK1 SER 43 H -0.33 0.15 -0.22 -0.55 8.46 7.51 3gvdK1 SER 43 HA -0.09 0.14 0.69 -0.75 4.49 4.47 3gvdK1 SER 43 HB2 -0.14 0.06 0.08 -0.04 3.95 3.92 3gvdK1 SER 43 HB3 -0.12 -0.01 0.04 -0.04 3.93 3.80 3gvdK1 ALA 44 H -0.44 0.30 -0.07 -0.55 8.40 7.65 3gvdK1 ALA 44 HA -0.50 0.19 0.64 -0.75 4.34 3.92 3gvdK1 ALA 44 HB3 0.05 0.02 0.13 -0.04 1.41 1.57 3gvdK1 LEU 45 H -0.09 0.49 -0.14 -0.55 8.37 8.08 3gvdK1 LEU 45 HA 0.15 0.08 0.40 -0.75 4.35 4.22 3gvdK1 LEU 45 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 3gvdK1 LEU 45 HB3 0.07 0.07 0.04 -0.04 1.64 1.78 3gvdK1 LEU 45 HG 0.19 -0.00 -0.13 -0.04 1.64 1.66 3gvdK1 LEU 45 HD13 0.20 0.00 -0.02 -0.04 0.93 1.06 3gvdK1 LEU 45 HD23 -0.09 -0.01 -0.07 -0.04 0.89 0.67 3gvdK1 SER 46 H 0.09 0.27 -0.26 -0.55 8.46 8.02 3gvdK1 SER 46 HA 0.03 0.04 0.36 -0.75 4.49 4.16 3gvdK1 SER 46 HB2 -0.07 0.00 0.05 -0.04 3.95 3.89 3gvdK1 SER 46 HB3 0.05 0.06 0.07 -0.04 3.93 4.07 3gvdK1 TYR 47 H 0.09 0.42 -0.24 -0.55 8.29 8.01 3gvdK1 TYR 47 HA 0.02 -0.03 0.42 -0.75 4.56 4.22 3gvdK1 TYR 47 HB2 -0.12 0.14 0.22 -0.04 3.06 3.26 3gvdK1 TYR 47 HB3 0.02 0.15 0.22 -0.04 2.98 3.33 3gvdK1 TYR 47 HD2 0.13 -0.03 -0.03 -0.04 7.15 7.18 3gvdK1 TYR 47 HE2 0.11 -0.06 -0.09 -0.04 6.85 6.76 3gvdK1 ILE 48 H 0.22 0.55 -0.08 -0.55 8.25 8.39 3gvdK1 ILE 48 HA 0.10 0.00 0.38 -0.75 4.18 3.91 3gvdK1 ILE 48 HB 0.17 0.02 0.14 -0.04 1.89 2.18 3gvdK1 ILE 48 HG12 0.20 -0.06 0.04 -0.04 1.49 1.62 3gvdK1 ILE 48 HG13 0.26 0.11 0.14 -0.04 1.21 1.68 3gvdK1 ILE 48 HG23 0.08 0.05 -0.09 -0.04 0.93 0.93 3gvdK1 ILE 48 HD13 0.17 0.00 -0.13 -0.04 0.88 0.87 3gvdK1 LEU 49 H 0.08 0.68 -0.12 -0.55 8.37 8.46 3gvdK1 LEU 49 HA 0.04 0.03 0.42 -0.75 4.35 4.09 3gvdK1 LEU 49 HB2 0.04 0.09 0.12 -0.04 1.64 1.86 3gvdK1 LEU 49 HB3 0.04 -0.06 -0.05 -0.04 1.64 1.53 3gvdK1 LEU 49 HG 0.13 0.10 0.04 -0.04 1.64 1.86 3gvdK1 LEU 49 HD13 0.07 -0.04 -0.15 -0.04 0.93 0.77 3gvdK1 LEU 49 HD23 0.10 -0.01 0.02 -0.04 0.89 0.96 3gvdK1 ALA 50 H -0.02 0.50 -0.39 -0.55 8.40 7.95 3gvdK1 ALA 50 HA -0.01 0.01 0.42 -0.75 4.34 4.00 3gvdK1 ALA 50 HB3 -0.07 0.05 0.09 -0.04 1.41 1.44 3gvdK1 ASN 51 H -0.10 0.55 0.03 -0.55 8.53 8.45 3gvdK1 ASN 51 HA -0.05 -0.08 0.50 -0.75 4.76 4.38 3gvdK1 ASN 51 HB2 -0.03 0.12 0.11 -0.04 2.88 3.05 3gvdK1 ASN 51 HB3 0.00 -0.02 0.08 -0.04 2.79 2.80 3gvdK1 ASN 51 HD21 -0.57 -0.06 -0.04 -0.04 7.03 6.32 3gvdK1 ASN 51 HD22 -0.09 0.02 -0.05 -0.04 7.74 7.58 3gvdK1 LYS 52 H 0.01 0.27 -0.57 -0.55 8.42 7.59 3gvdK1 LYS 52 HA 0.09 0.07 0.52 -0.75 4.32 4.24 3gvdK1 LYS 52 HB2 -0.01 0.21 0.12 -0.04 1.87 2.15 3gvdK1 LYS 52 HB3 0.23 -0.00 -0.01 -0.04 1.79 1.97 3gvdK1 LYS 52 HG2 -0.01 -0.08 -0.05 -0.04 1.46 1.28 3gvdK1 LYS 52 HG3 0.49 -0.01 0.03 -0.04 1.46 1.93 3gvdK1 LYS 52 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 3gvdK1 LYS 52 HD3 -0.37 0.03 -0.05 -0.04 1.68 1.25 3gvdK1 LYS 52 HE2 -0.12 -0.01 -0.09 -0.04 2.99 2.73 3gvdK1 LYS 52 HE3 0.18 -0.03 -0.01 -0.04 2.99 3.09 3gvdK1 LEU 53 H 0.04 0.44 -0.04 -0.55 8.37 8.26 3gvdK1 LEU 53 HA -0.07 0.12 0.57 -0.75 4.35 4.21 3gvdK1 LEU 53 HB2 0.03 0.12 0.13 -0.04 1.64 1.88 3gvdK1 LEU 53 HB3 0.01 -0.08 0.10 -0.04 1.64 1.63 3gvdK1 LEU 53 HG 0.00 -0.04 0.00 -0.04 1.64 1.56 3gvdK1 LEU 53 HD13 0.15 0.03 -0.11 -0.04 0.93 0.96 3gvdK1 LEU 53 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.90 3gvdK1 ALA 54 H -0.00 0.14 -0.58 -0.55 8.40 7.41 3gvdK1 ALA 54 HA 0.01 0.03 0.31 -0.75 4.34 3.94 3gvdK1 ALA 54 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 3gvdK1 ASN 55 H 0.02 0.29 0.11 -0.55 8.53 8.41 3gvdK1 ASN 55 HA 0.01 0.15 0.64 -0.75 4.76 4.80 3gvdK1 ASN 55 HB2 0.01 0.28 -0.20 -0.04 2.88 2.93 3gvdK1 ASN 55 HB3 0.12 -0.04 0.05 -0.04 2.79 2.88 3gvdK1 ASN 55 HD21 0.04 -0.03 0.01 -0.04 7.03 7.01 3gvdK1 ASN 55 HD22 -0.02 0.10 -0.00 -0.04 7.74 7.78 3gvdK1 PRO 56 HA 0.01 0.04 0.34 -0.51 4.44 4.32 3gvdK1 PRO 56 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 3gvdK1 PRO 56 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 3gvdK1 PRO 56 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 3gvdK1 PRO 56 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 3gvdK1 PRO 56 HD2 0.01 0.14 0.20 -0.04 3.68 3.99 3gvdK1 PRO 56 HD3 0.01 0.18 0.12 -0.04 3.65 3.92 3gvdK1 ILE 57 H 0.05 0.06 -0.41 -0.55 8.25 7.40 3gvdK1 ILE 57 HA -0.00 0.07 0.51 -0.75 4.18 4.01 3gvdK1 ILE 57 HB 0.16 -0.00 0.02 -0.04 1.89 2.03 3gvdK1 ILE 57 HG12 0.02 0.01 0.01 -0.04 1.49 1.49 3gvdK1 ILE 57 HG13 0.04 -0.06 -0.03 -0.04 1.21 1.12 3gvdK1 ILE 57 HG23 -0.14 0.00 -0.15 -0.04 0.93 0.60 3gvdK1 ILE 57 HD13 0.12 0.01 -0.01 -0.04 0.88 0.96 3gvdK1 MET 58 H 0.07 0.22 -0.20 -0.55 8.47 8.01 3gvdK1 MET 58 HA -0.02 0.12 0.62 -0.75 4.52 4.48 3gvdK1 MET 58 HB2 -0.12 0.00 -0.15 -0.04 2.15 1.84 3gvdK1 MET 58 HB3 0.12 0.01 0.10 -0.04 2.03 2.22 3gvdK1 MET 58 HG2 0.02 -0.01 -0.17 -0.04 2.63 2.43 3gvdK1 MET 58 HG3 -0.03 0.00 0.01 -0.04 2.56 2.51 3gvdK1 MET 58 HE3 -0.23 0.00 -0.03 -0.04 2.10 1.80 3gvdK1 PRO 59 HA 0.01 0.06 0.40 -0.51 4.44 4.39 3gvdK1 PRO 59 HB2 -0.00 -0.16 -0.03 -0.04 2.28 2.05 3gvdK1 PRO 59 HB3 0.00 0.08 0.06 -0.04 2.02 2.12 3gvdK1 PRO 59 HG2 -0.00 0.00 0.03 -0.04 2.03 2.01 3gvdK1 PRO 59 HG3 -0.00 0.16 0.02 -0.04 2.03 2.17 3gvdK1 PRO 59 HD2 -0.01 -0.01 0.13 -0.04 3.68 3.75 3gvdK1 PRO 59 HD3 -0.01 0.30 0.05 -0.04 3.65 3.95 3gvdK1 ALA 60 H -0.01 0.18 0.15 -0.55 8.40 8.18 3gvdK1 ALA 60 HA -0.02 0.25 0.29 -0.75 4.34 4.11 3gvdK1 ALA 60 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.32 3gvdK1 ILE 61 H -0.02 0.11 -0.12 -0.55 8.25 7.67 3gvdK1 ILE 61 HA -0.01 0.07 0.27 -0.75 4.18 3.75 3gvdK1 ILE 61 HB -0.00 -0.01 0.08 -0.04 1.89 1.91 3gvdK1 ILE 61 HG12 0.01 0.01 0.03 -0.04 1.49 1.50 3gvdK1 ILE 61 HG13 0.02 0.01 0.05 -0.04 1.21 1.24 3gvdK1 ILE 61 HG23 -0.00 -0.00 -0.19 -0.04 0.93 0.70 3gvdK1 ILE 61 HD13 0.02 0.01 -0.01 -0.04 0.88 0.86 3gvdK1 ALA 62 H -0.01 0.22 -0.55 -0.55 8.40 7.51 3gvdK1 ALA 62 HA -0.01 0.06 0.58 -0.75 4.34 4.22 3gvdK1 ALA 62 HB3 -0.01 0.05 0.03 -0.04 1.41 1.44 3gvdK1 ILE 63 H -0.01 0.59 0.00 -0.55 8.25 8.29 3gvdK1 ILE 63 HA 0.00 -0.01 0.37 -0.75 4.18 3.79 3gvdK1 ILE 63 HB -0.00 0.11 0.13 -0.04 1.89 2.08 3gvdK1 ILE 63 HG12 0.06 -0.07 -0.03 -0.04 1.49 1.40 3gvdK1 ILE 63 HG13 0.03 -0.02 -0.14 -0.04 1.21 1.05 3gvdK1 ILE 63 HG23 -0.00 -0.00 -0.13 -0.04 0.93 0.75 3gvdK1 ILE 63 HD13 0.05 -0.00 -0.17 -0.04 0.88 0.72 3gvdK1 ARG 64 H -0.03 0.47 -0.30 -0.55 8.46 8.05 3gvdK1 ARG 64 HA -0.06 0.06 0.26 -0.75 4.34 3.84 3gvdK1 ARG 64 HB2 -0.03 0.08 0.00 -0.04 1.90 1.91 3gvdK1 ARG 64 HB3 -0.01 0.06 -0.03 -0.04 1.80 1.77 3gvdK1 ARG 64 HG2 -0.02 -0.08 -0.06 -0.04 1.67 1.47 3gvdK1 ARG 64 HG3 -0.01 0.08 -0.30 -0.04 1.67 1.40 3gvdK1 ARG 64 HD2 0.06 0.03 -0.07 -0.04 3.22 3.19 3gvdK1 ARG 64 HD3 0.07 0.00 -0.07 -0.04 3.22 3.18 3gvdK1 GLU 65 H -0.03 0.37 -0.32 -0.55 8.60 8.07 3gvdK1 GLU 65 HA -0.05 0.04 0.51 -0.75 4.29 4.04 3gvdK1 GLU 65 HB2 -0.02 0.14 0.13 -0.04 2.09 2.31 3gvdK1 GLU 65 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.93 3gvdK1 GLU 65 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 3gvdK1 GLU 65 HG3 -0.01 0.20 0.12 -0.04 2.34 2.61 3gvdK1 VAL 66 H -0.03 0.37 -0.11 -0.55 8.24 7.92 3gvdK1 VAL 66 HA -0.01 0.03 0.40 -0.75 4.13 3.80 3gvdK1 VAL 66 HB -0.01 0.13 0.11 -0.04 2.12 2.31 3gvdK1 VAL 66 HG13 0.12 -0.01 -0.05 -0.04 0.97 0.99 3gvdK1 VAL 66 HG23 0.02 0.04 0.05 -0.04 0.95 1.01 3gvdK1 VAL 67 H -0.14 0.57 -0.14 -0.55 8.24 7.98 3gvdK1 VAL 67 HA -0.39 0.04 0.38 -0.75 4.13 3.41 3gvdK1 VAL 67 HB -0.22 0.10 0.11 -0.04 2.12 2.07 3gvdK1 VAL 67 HG13 -0.64 -0.02 -0.14 -0.04 0.97 0.13 3gvdK1 VAL 67 HG23 -0.11 0.05 -0.03 -0.04 0.95 0.82 3gvdK1 GLU 68 H -0.22 0.51 -0.23 -0.55 8.60 8.11 3gvdK1 GLU 68 HA -0.25 -0.02 0.51 -0.75 4.29 3.77 3gvdK1 GLU 68 HB2 -0.09 0.10 0.18 -0.04 2.09 2.24 3gvdK1 GLU 68 HB3 -0.07 -0.07 0.05 -0.04 1.99 1.86 3gvdK1 GLU 68 HG2 -0.05 -0.07 -0.01 -0.04 2.34 2.17 3gvdK1 GLU 68 HG3 -0.10 0.25 0.11 -0.04 2.34 2.56 3gvdK1 GLU 69 H -0.17 0.92 -0.03 -0.55 8.60 8.77 3gvdK1 GLU 69 HA -0.13 -0.02 0.42 -0.75 4.29 3.80 3gvdK1 GLU 69 HB2 -0.03 -0.04 0.09 -0.04 2.09 2.08 3gvdK1 GLU 69 HB3 -0.09 0.10 0.19 -0.04 1.99 2.15 3gvdK1 GLU 69 HG2 0.14 0.03 -0.25 -0.04 2.34 2.22 3gvdK1 GLU 69 HG3 0.07 -0.05 -0.00 -0.04 2.34 2.31 3gvdK1 ALA 70 H -0.58 0.49 -0.41 -0.55 8.40 7.36 3gvdK1 ALA 70 HA -2.55 0.02 0.43 -0.75 4.34 1.48 3gvdK1 ALA 70 HB3 -0.80 0.04 0.12 -0.04 1.41 0.73 3gvdK1 TYR 71 H -0.44 0.54 -0.05 -0.55 8.29 7.79 3gvdK1 TYR 71 HA -0.24 0.06 0.25 -0.75 4.56 3.88 3gvdK1 TYR 71 HB2 -0.17 0.10 0.13 -0.04 3.06 3.07 3gvdK1 TYR 71 HB3 -0.15 -0.13 -0.01 -0.04 2.98 2.65 3gvdK1 TYR 71 HD2 -0.17 -0.01 -0.06 -0.04 7.15 6.87 3gvdK1 TYR 71 HE2 -0.10 0.01 -0.05 -0.04 6.85 6.67 3gvdK1 ARG 72 H -0.14 0.51 -0.34 -0.55 8.46 7.94 3gvdK1 ARG 72 HA -0.03 0.04 0.59 -0.75 4.34 4.18 3gvdK1 ARG 72 HB2 -0.02 -0.06 0.10 -0.04 1.90 1.87 3gvdK1 ARG 72 HB3 -0.04 -0.03 0.02 -0.04 1.80 1.71 3gvdK1 ARG 72 HG2 -0.09 0.20 0.04 -0.04 1.67 1.78 3gvdK1 ARG 72 HG3 -0.03 -0.01 -0.17 -0.04 1.67 1.43 3gvdK1 ARG 72 HD2 -0.01 -0.05 -0.03 -0.04 3.22 3.09 3gvdK1 ARG 72 HD3 -0.03 -0.05 -0.05 -0.04 3.22 3.05 3gvdK1 SER 73 H -0.23 0.34 -0.38 -0.55 8.46 7.65 3gvdK1 SER 73 HA 0.06 0.14 0.96 -0.75 4.49 4.89 3gvdK1 SER 73 HB2 0.22 -0.01 0.08 -0.04 3.95 4.20 3gvdK1 SER 73 HB3 -0.07 0.11 0.17 -0.04 3.93 4.10 3gvdK1 ASP 74 H -0.15 0.57 -0.04 -0.55 8.40 8.23 3gvdK1 ASP 74 HA 0.06 0.07 0.70 -0.75 4.63 4.71 3gvdK1 ASP 74 HB2 0.20 0.11 -0.01 -0.04 2.71 2.97 3gvdK1 ASP 74 HB3 0.05 0.08 0.12 -0.04 2.70 2.91 3gvdK1 ALA 75 H 0.02 0.20 0.04 -0.55 8.40 8.11 3gvdK1 ALA 75 HA -0.07 0.22 0.54 -0.75 4.34 4.27 3gvdK1 ALA 75 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 3gvdK1 HIS 76 H 0.12 0.17 -0.16 -0.55 8.41 8.00 3gvdK1 HIS 76 HA -0.03 0.05 0.53 -0.75 4.63 4.43 3gvdK1 HIS 76 HB2 0.01 0.04 0.10 -0.04 3.26 3.37 3gvdK1 HIS 76 HB3 0.03 0.08 -0.01 -0.04 3.20 3.25 3gvdK1 HIS 76 HD2 0.04 0.07 -0.15 -0.04 6.97 6.89 3gvdK1 HIS 76 HE1 0.01 0.06 -0.00 -0.04 7.75 7.78 3gvdK1 MET 77 H 0.02 0.38 -0.41 -0.55 8.47 7.92 3gvdK1 MET 77 HA -0.02 0.07 0.31 -0.75 4.52 4.13 3gvdK1 MET 77 HB2 -0.00 0.16 0.09 -0.04 2.15 2.36 3gvdK1 MET 77 HB3 0.03 -0.01 -0.01 -0.04 2.03 2.00 3gvdK1 MET 77 HG2 0.09 -0.01 0.02 -0.04 2.63 2.69 3gvdK1 MET 77 HG3 0.10 -0.02 0.03 -0.04 2.56 2.62 3gvdK1 MET 77 HE3 -0.18 0.08 -0.11 -0.04 2.10 1.85 3gvdK1 ILE 78 H -0.21 0.43 -0.37 -0.55 8.25 7.56 3gvdK1 ILE 78 HA -0.30 0.08 0.44 -0.75 4.18 3.64 3gvdK1 ILE 78 HB -0.24 0.14 0.12 -0.04 1.89 1.87 3gvdK1 ILE 78 HG12 -0.93 -0.02 0.00 -0.04 1.49 0.50 3gvdK1 ILE 78 HG13 -0.64 -0.02 0.02 -0.04 1.21 0.53 3gvdK1 ILE 78 HG23 -0.27 -0.03 -0.07 -0.04 0.93 0.52 3gvdK1 ILE 78 HD13 -0.30 -0.00 0.06 -0.04 0.88 0.60 3gvdK1 VAL 79 H -0.19 0.26 -0.05 -0.55 8.24 7.71 3gvdK1 VAL 79 HA -0.12 -0.01 0.47 -0.75 4.13 3.71 3gvdK1 VAL 79 HB -0.51 0.14 0.21 -0.04 2.12 1.92 3gvdK1 VAL 79 HG13 -0.10 -0.00 -0.07 -0.04 0.97 0.75 3gvdK1 VAL 79 HG23 -0.06 0.02 0.06 -0.04 0.95 0.93 3gvdK1 SER 80 H -0.36 0.84 -0.10 -0.55 8.46 8.30 3gvdK1 SER 80 HA -0.12 -0.08 0.35 -0.75 4.49 3.88 3gvdK1 SER 80 HB2 -0.10 0.21 0.15 -0.04 3.95 4.17 3gvdK1 SER 80 HB3 -0.03 0.02 -0.05 -0.04 3.93 3.83 3gvdK1 ALA 81 H -0.08 0.47 -0.23 -0.55 8.40 8.01 3gvdK1 ALA 81 HA 0.09 0.03 0.44 -0.75 4.34 4.15 3gvdK1 ALA 81 HB3 0.05 0.04 0.08 -0.04 1.41 1.53 3gvdK1 ALA 82 H -0.02 0.55 -0.19 -0.55 8.40 8.19 3gvdK1 ALA 82 HA 0.05 0.02 0.51 -0.75 4.34 4.16 3gvdK1 ALA 82 HB3 -0.02 0.02 0.14 -0.04 1.41 1.51 3gvdK1 ARG 83 H -0.00 0.53 -0.05 -0.55 8.46 8.39 3gvdK1 ARG 83 HA 0.03 0.04 0.52 -0.75 4.34 4.18 3gvdK1 ARG 83 HB2 -0.00 0.12 0.13 -0.04 1.90 2.11 3gvdK1 ARG 83 HB3 0.02 -0.08 0.07 -0.04 1.80 1.76 3gvdK1 ARG 83 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 3gvdK1 ARG 83 HG3 -0.01 0.04 -0.00 -0.04 1.67 1.66 3gvdK1 ARG 83 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 3gvdK1 ARG 83 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 3gvdK1 ASP 84 H 0.09 0.47 -0.21 -0.55 8.40 8.20 3gvdK1 ASP 84 HA 0.09 -0.02 0.62 -0.75 4.63 4.56 3gvdK1 ASP 84 HB2 0.28 0.10 0.20 -0.04 2.71 3.24 3gvdK1 ASP 84 HB3 0.30 0.04 0.04 -0.04 2.70 3.04 3gvdK1 ILE 85 H 0.13 0.53 -0.13 -0.55 8.25 8.23 3gvdK1 ILE 85 HA -0.13 0.01 0.52 -0.75 4.18 3.82 3gvdK1 ILE 85 HB 0.03 0.13 0.23 -0.04 1.89 2.24 3gvdK1 ILE 85 HG12 -0.61 -0.08 0.00 -0.04 1.49 0.77 3gvdK1 ILE 85 HG13 0.03 0.25 0.10 -0.04 1.21 1.55 3gvdK1 ILE 85 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.86 3gvdK1 ILE 85 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 3gvdK1 LEU 86 H 0.06 0.44 -0.12 -0.55 8.37 8.21 3gvdK1 LEU 86 HA 0.13 0.02 0.41 -0.75 4.35 4.15 3gvdK1 LEU 86 HB2 0.05 0.01 0.16 -0.04 1.64 1.82 3gvdK1 LEU 86 HB3 0.07 0.00 -0.00 -0.04 1.64 1.66 3gvdK1 LEU 86 HG 0.04 0.27 0.07 -0.04 1.64 1.98 3gvdK1 LEU 86 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.87 3gvdK1 LEU 86 HD23 0.15 -0.02 -0.03 -0.04 0.89 0.94 3gvdK1 ALA 87 H 0.04 0.51 -0.16 -0.55 8.40 8.24 3gvdK1 ALA 87 HA 0.02 0.01 0.31 -0.75 4.34 3.93 3gvdK1 ALA 87 HB3 0.03 0.04 -0.10 -0.04 1.41 1.34 3gvdK1 VAL 88 H 0.01 0.47 -0.20 -0.55 8.24 7.96 3gvdK1 VAL 88 HA -0.03 -0.05 0.31 -0.75 4.13 3.60 3gvdK1 VAL 88 HB -0.07 0.11 0.16 -0.04 2.12 2.27 3gvdK1 VAL 88 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.73 3gvdK1 VAL 88 HG23 -0.00 0.01 0.05 -0.04 0.95 0.96 3gvdK1 ARG 89 H -0.05 0.51 -0.10 -0.55 8.46 8.27 3gvdK1 ARG 89 HA -0.12 0.03 0.33 -0.75 4.34 3.82 3gvdK1 ARG 89 HB2 -0.18 -0.08 -0.01 -0.04 1.90 1.59 3gvdK1 ARG 89 HB3 -0.05 0.06 0.13 -0.04 1.80 1.90 3gvdK1 ARG 89 HG2 -0.78 -0.14 -0.13 -0.04 1.67 0.58 3gvdK1 ARG 89 HG3 -0.22 0.08 -0.30 -0.04 1.67 1.19 3gvdK1 ARG 89 HD2 -0.23 0.24 -0.02 -0.04 3.22 3.17 3gvdK1 ARG 89 HD3 -0.31 -0.09 -0.30 -0.04 3.22 2.48 3gvdK1 LEU 90 H -0.02 0.68 -0.17 -0.55 8.37 8.31 3gvdK1 LEU 90 HA -0.03 0.03 0.54 -0.75 4.35 4.13 3gvdK1 LEU 90 HB2 0.00 0.08 0.10 -0.04 1.64 1.79 3gvdK1 LEU 90 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.52 3gvdK1 LEU 90 HG 0.03 -0.02 -0.06 -0.04 1.64 1.55 3gvdK1 LEU 90 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 3gvdK1 LEU 90 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 3gvdK1 ARG 91 H -0.02 0.76 0.11 -0.55 8.46 8.76 3gvdK1 ARG 91 HA -0.01 0.16 0.37 -0.75 4.34 4.11 3gvdK1 ARG 91 HB2 -0.01 -0.10 -0.06 -0.04 1.90 1.69 3gvdK1 ARG 91 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.73 3gvdK1 ARG 91 HG2 0.00 0.01 0.01 -0.04 1.67 1.65 3gvdK1 ARG 91 HG3 -0.00 0.08 0.07 -0.04 1.67 1.78 3gvdK1 ARG 91 HD2 0.00 -0.12 -0.18 -0.04 3.22 2.88 3gvdK1 ARG 91 HD3 0.00 0.29 -0.09 -0.04 3.22 3.38 3gvdK1 ASP 92 H -0.04 0.60 -0.10 -0.55 8.40 8.32 3gvdK1 ASP 92 HA -0.03 0.18 0.86 -0.75 4.63 4.88 3gvdK1 ASP 92 HB2 -0.06 -0.07 0.01 -0.04 2.71 2.55 3gvdK1 ASP 92 HB3 -0.06 0.14 0.16 -0.04 2.70 2.91 3gvdK1 PRO 93 HA -0.02 0.17 0.31 -0.51 4.44 4.38 3gvdK1 PRO 93 HB2 -0.00 -0.03 -0.04 -0.04 2.28 2.16 3gvdK1 PRO 93 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 3gvdK1 PRO 93 HG2 0.00 -0.02 0.09 -0.04 2.03 2.06 3gvdK1 PRO 93 HG3 -0.00 0.12 0.09 -0.04 2.03 2.19 3gvdK1 PRO 93 HD2 -0.01 -0.04 0.21 -0.04 3.68 3.79 3gvdK1 PRO 93 HD3 -0.01 0.45 0.34 -0.04 3.65 4.39 3gvdK1 ALA 94 H -0.02 0.07 -0.29 -0.55 8.40 7.61 3gvdK1 ALA 94 HA -0.01 0.09 0.38 -0.75 4.34 4.05 3gvdK1 ALA 94 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 3gvdK1 VAL 95 H -0.04 0.53 -0.50 -0.55 8.24 7.68 3gvdK1 VAL 95 HA -0.03 0.04 0.86 -0.75 4.13 4.24 3gvdK1 VAL 95 HB -0.06 0.24 0.08 -0.04 2.12 2.34 3gvdK1 VAL 95 HG13 -0.09 -0.03 -0.14 -0.04 0.97 0.66 3gvdK1 VAL 95 HG23 -0.04 -0.05 -0.13 -0.04 0.95 0.69 3gvdK1 ASP 96 H -0.05 0.13 0.05 -0.55 8.40 7.99 3gvdK1 ASP 96 HA -0.12 0.37 1.00 -0.75 4.63 5.13 3gvdK1 ASP 96 HB2 -0.07 -0.03 0.19 -0.04 2.71 2.76 3gvdK1 ASP 96 HB3 -0.05 0.12 -0.04 -0.04 2.70 2.68 3gvdK1 LYS 97 H -0.14 0.25 -0.20 -0.55 8.42 7.78 3gvdK1 LYS 97 HA -0.22 0.17 0.70 -0.75 4.32 4.23 3gvdK1 LYS 97 HB2 -0.05 -0.06 0.00 -0.04 1.87 1.72 3gvdK1 LYS 97 HB3 -0.06 -0.16 0.03 -0.04 1.79 1.56 3gvdK1 LYS 97 HG2 -0.08 0.21 0.07 -0.04 1.46 1.62 3gvdK1 LYS 97 HG3 -0.05 -0.02 -0.41 -0.04 1.46 0.94 3gvdK1 LYS 97 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 3gvdK1 LYS 97 HD3 -0.06 -0.07 -0.01 -0.04 1.68 1.49 3gvdK1 LYS 97 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.87 3gvdK1 LYS 97 HE3 -0.05 0.04 0.01 -0.04 2.99 2.95 3gvdK1 TYR 98 H -0.13 0.22 0.11 -0.55 8.29 7.93 3gvdK1 TYR 98 HA -0.08 0.18 0.46 -0.75 4.56 4.36 3gvdK1 TYR 98 HB2 -0.09 -0.02 0.03 -0.04 3.06 2.94 3gvdK1 TYR 98 HB3 -0.06 0.01 0.03 -0.04 2.98 2.93 3gvdK1 TYR 98 HD2 -0.06 0.01 -0.05 -0.04 7.15 7.01 3gvdK1 TYR 98 HE2 -0.04 0.03 -0.02 -0.04 6.85 6.78 3gvdK1 SER 99 H -0.00 0.06 -0.17 -0.55 8.46 7.80 3gvdK1 SER 99 HA -0.05 0.11 0.38 -0.75 4.49 4.18 3gvdK1 SER 99 HB2 -0.08 0.03 0.05 -0.04 3.95 3.91 3gvdK1 SER 99 HB3 -0.08 0.04 0.11 -0.04 3.93 3.96 3gvdK1 THR 100 H -0.05 0.18 -0.37 -0.55 8.28 7.49 3gvdK1 THR 100 HA 0.00 0.06 0.37 -0.75 4.39 4.07 3gvdK1 THR 100 HB 0.17 0.02 0.04 -0.04 4.32 4.51 3gvdK1 THR 100 HG23 -0.02 0.02 0.07 -0.04 1.22 1.25 3gvdK1 PRO 101 HA -0.18 -0.04 0.49 -0.51 4.44 4.20 3gvdK1 PRO 101 HB2 -0.61 0.07 0.02 -0.04 2.28 1.72 3gvdK1 PRO 101 HB3 -0.34 -0.01 0.09 -0.04 2.02 1.71 3gvdK1 PRO 101 HG2 -0.16 0.14 0.13 -0.04 2.03 2.09 3gvdK1 PRO 101 HG3 -0.13 -0.01 0.04 -0.04 2.03 1.90 3gvdK1 PRO 101 HD2 -0.13 0.28 -0.16 -0.04 3.68 3.64 3gvdK1 PRO 101 HD3 -0.09 0.10 0.10 -0.04 3.65 3.72 3gvdK1 LEU 102 H -0.28 0.21 -0.44 -0.55 8.37 7.31 3gvdK1 LEU 102 HA -0.29 0.08 0.35 -0.75 4.35 3.74 3gvdK1 LEU 102 HB2 -0.20 -0.03 0.01 -0.04 1.64 1.37 3gvdK1 LEU 102 HB3 -0.08 0.04 0.08 -0.04 1.64 1.64 3gvdK1 LEU 102 HG 0.15 0.08 -0.33 -0.04 1.64 1.50 3gvdK1 LEU 102 HD13 0.27 -0.01 -0.08 -0.04 0.93 1.07 3gvdK1 LEU 102 HD23 0.17 -0.02 -0.09 -0.04 0.89 0.91 3gvdK1 LEU 103 H -0.14 0.53 0.02 -0.55 8.37 8.23 3gvdK1 LEU 103 HA 0.07 0.09 0.58 -0.75 4.35 4.33 3gvdK1 LEU 103 HB2 -0.97 0.00 0.10 -0.04 1.64 0.73 3gvdK1 LEU 103 HB3 -0.75 -0.02 -0.01 -0.04 1.64 0.82 3gvdK1 LEU 103 HG -0.12 0.02 0.04 -0.04 1.64 1.54 3gvdK1 LEU 103 HD13 0.00 -0.04 -0.09 -0.04 0.93 0.77 3gvdK1 LEU 103 HD23 -0.12 -0.00 -0.05 -0.04 0.89 0.67 3gvdK1 TYR 104 H 0.01 0.46 -0.10 -0.55 8.29 8.10 3gvdK1 TYR 104 HA 0.25 0.27 0.70 -0.75 4.56 5.03 3gvdK1 TYR 104 HB2 0.07 0.05 0.05 -0.04 3.06 3.18 3gvdK1 TYR 104 HB3 0.09 -0.04 -0.02 -0.04 2.98 2.98 3gvdK1 TYR 104 HD2 0.14 0.06 -0.13 -0.04 7.15 7.19 3gvdK1 TYR 104 HE2 0.22 -0.01 -0.07 -0.04 6.85 6.95 3gvdK1 LEU 105 H -0.04 0.27 0.10 -0.55 8.37 8.15 3gvdK1 LEU 105 HA 0.05 0.09 0.45 -0.75 4.35 4.18 3gvdK1 LEU 105 HB2 -0.08 0.04 0.26 -0.04 1.64 1.83 3gvdK1 LEU 105 HB3 -0.03 -0.08 0.09 -0.04 1.64 1.59 3gvdK1 LEU 105 HG 0.01 0.10 -0.13 -0.04 1.64 1.58 3gvdK1 LEU 105 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 3gvdK1 LEU 105 HD23 0.06 0.02 -0.16 -0.04 0.89 0.77 3gvdK1 LYS 106 H 0.01 0.23 0.29 -0.55 8.42 8.39 3gvdK1 LYS 106 HA -0.18 0.09 0.26 -0.75 4.32 3.74 3gvdK1 LYS 106 HB2 -0.31 0.03 0.10 -0.04 1.87 1.65 3gvdK1 LYS 106 HB3 -0.03 0.10 0.17 -0.04 1.79 1.98 3gvdK1 LYS 106 HG2 0.03 -0.13 0.19 -0.04 1.46 1.50 3gvdK1 LYS 106 HG3 0.02 0.04 -0.13 -0.04 1.46 1.34 3gvdK1 LYS 106 HD2 0.16 0.06 0.11 -0.04 1.69 1.98 3gvdK1 LYS 106 HD3 0.10 -0.05 0.11 -0.04 1.68 1.80 3gvdK1 LYS 106 HE2 0.09 -0.01 0.12 -0.04 2.99 3.14 3gvdK1 LYS 106 HE3 0.09 0.04 0.02 -0.04 2.99 3.10 3gvdK1 GLY 107 H -0.03 0.07 -0.19 -0.55 8.43 7.73 3gvdK1 GLY 107 HA2 -0.01 0.10 0.39 -0.51 4.01 3.97 3gvdK1 GLY 107 HA3 -0.01 0.30 0.24 -0.51 4.01 4.03 3gvdK1 PHE 108 H 0.02 0.15 -0.28 -0.55 8.34 7.69 3gvdK1 PHE 108 HA -0.07 0.03 0.44 -0.75 4.62 4.26 3gvdK1 PHE 108 HB2 -0.12 -0.10 0.05 -0.04 3.15 2.94 3gvdK1 PHE 108 HB3 -0.30 0.33 0.18 -0.04 3.06 3.23 3gvdK1 PHE 108 HD2 -0.24 0.10 -0.13 -0.04 7.28 6.96 3gvdK1 PHE 108 HE2 0.03 0.03 -0.04 -0.04 7.38 7.36 3gvdK1 PHE 108 HZ 0.02 -0.06 -0.06 -0.04 7.32 7.18 3gvdK1 HIS 109 H -0.25 0.48 -0.05 -0.55 8.41 8.04 3gvdK1 HIS 109 HA -0.15 0.00 0.41 -0.75 4.63 4.14 3gvdK1 HIS 109 HB2 -0.50 0.05 0.06 -0.04 3.26 2.83 3gvdK1 HIS 109 HB3 -0.13 -0.02 -0.02 -0.04 3.20 3.00 3gvdK1 HIS 109 HD2 0.20 -0.13 -0.07 -0.04 6.97 6.93 3gvdK1 HIS 109 HE1 0.13 0.06 -0.70 -0.04 7.75 7.19 3gvdK1 ALA 110 H -0.11 0.62 -0.27 -0.55 8.40 8.09 3gvdK1 ALA 110 HA 0.17 0.02 0.34 -0.75 4.34 4.11 3gvdK1 ALA 110 HB3 0.07 0.03 0.02 -0.04 1.41 1.49 3gvdK1 LEU 111 H -0.06 0.48 -0.22 -0.55 8.37 8.03 3gvdK1 LEU 111 HA 0.03 0.01 0.37 -0.75 4.35 4.01 3gvdK1 LEU 111 HB2 -0.07 0.18 0.16 -0.04 1.64 1.87 3gvdK1 LEU 111 HB3 -0.22 0.09 0.11 -0.04 1.64 1.59 3gvdK1 LEU 111 HG -0.02 -0.05 -0.09 -0.04 1.64 1.44 3gvdK1 LEU 111 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 3gvdK1 LEU 111 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 3gvdK1 GLN 112 H -0.23 0.52 -0.20 -0.55 8.47 8.02 3gvdK1 GLN 112 HA -0.04 0.01 0.40 -0.75 4.36 3.97 3gvdK1 GLN 112 HB2 -0.08 0.09 0.06 -0.04 2.15 2.17 3gvdK1 GLN 112 HB3 -0.04 -0.08 0.03 -0.04 2.02 1.89 3gvdK1 GLN 112 HG2 -0.92 0.25 0.01 -0.04 2.40 1.69 3gvdK1 GLN 112 HG3 -0.38 -0.08 -0.02 -0.04 2.39 1.87 3gvdK1 GLN 112 HE21 -0.29 -0.07 -0.05 -0.04 6.97 6.53 3gvdK1 GLN 112 HE22 -1.53 0.16 0.02 -0.04 7.69 6.31 3gvdK1 ALA 113 H 0.04 0.77 -0.03 -0.55 8.40 8.63 3gvdK1 ALA 113 HA 0.06 -0.05 0.44 -0.75 4.34 4.04 3gvdK1 ALA 113 HB3 0.14 0.02 0.09 -0.04 1.41 1.63 3gvdK1 TYR 114 H 0.18 0.96 -0.12 -0.55 8.29 8.76 3gvdK1 TYR 114 HA 0.03 -0.02 0.46 -0.75 4.56 4.29 3gvdK1 TYR 114 HB2 -0.01 -0.06 0.00 -0.04 3.06 2.95 3gvdK1 TYR 114 HB3 -0.01 0.22 0.15 -0.04 2.98 3.30 3gvdK1 TYR 114 HD2 -0.03 0.09 -0.10 -0.04 7.15 7.07 3gvdK1 TYR 114 HE2 -0.12 0.13 -0.06 -0.04 6.85 6.76 3gvdK1 ARG 115 H -0.00 0.42 -0.29 -0.55 8.46 8.04 3gvdK1 ARG 115 HA -0.54 0.03 0.30 -0.75 4.34 3.37 3gvdK1 ARG 115 HB2 0.01 0.15 0.20 -0.04 1.90 2.22 3gvdK1 ARG 115 HB3 0.02 -0.13 0.07 -0.04 1.80 1.73 3gvdK1 ARG 115 HG2 0.04 -0.00 0.04 -0.04 1.67 1.71 3gvdK1 ARG 115 HG3 0.13 0.26 0.07 -0.04 1.67 2.09 3gvdK1 ARG 115 HD2 0.01 -0.02 0.02 -0.04 3.22 3.19 3gvdK1 ARG 115 HD3 0.05 -0.10 0.01 -0.04 3.22 3.14 3gvdK1 ILE 116 H -0.00 0.47 -0.29 -0.55 8.25 7.88 3gvdK1 ILE 116 HA 0.10 0.01 0.44 -0.75 4.18 3.97 3gvdK1 ILE 116 HB 0.03 0.18 0.12 -0.04 1.89 2.18 3gvdK1 ILE 116 HG12 -0.18 -0.05 0.02 -0.04 1.49 1.24 3gvdK1 ILE 116 HG13 0.01 -0.01 -0.04 -0.04 1.21 1.13 3gvdK1 ILE 116 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.83 3gvdK1 ILE 116 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.73 3gvdK1 GLY 117 H 0.01 0.49 -0.21 -0.55 8.43 8.16 3gvdK1 GLY 117 HA2 0.14 -0.01 0.48 -0.51 4.01 4.11 3gvdK1 GLY 117 HA3 0.08 0.10 0.33 -0.51 4.01 4.02 3gvdK1 HIS 118 H -0.08 0.59 -0.06 -0.55 8.41 8.32 3gvdK1 HIS 118 HA 0.01 0.20 0.53 -0.75 4.63 4.61 3gvdK1 HIS 118 HB2 -0.69 0.10 0.15 -0.04 3.26 2.78 3gvdK1 HIS 118 HB3 -0.22 0.03 0.17 -0.04 3.20 3.13 3gvdK1 HIS 118 HD2 0.05 -0.08 -0.04 -0.04 6.97 6.86 3gvdK1 HIS 118 HE1 0.04 0.02 -0.08 -0.04 7.75 7.69 3gvdK1 TRP 119 H 0.25 0.55 -0.17 -0.55 7.97 8.04 3gvdK1 TRP 119 HA -0.04 0.01 0.36 -0.75 4.62 4.19 3gvdK1 TRP 119 HB2 0.01 0.04 0.12 -0.04 3.23 3.37 3gvdK1 TRP 119 HB3 -0.01 0.09 0.16 -0.04 3.23 3.43 3gvdK1 TRP 119 HD1 0.02 -0.03 -0.01 -0.04 7.22 7.16 3gvdK1 TRP 119 HE1 0.01 -0.01 -0.07 -0.04 10.20 10.09 3gvdK1 TRP 119 HE3 -0.02 0.08 -0.06 -0.04 7.59 7.54 3gvdK1 TRP 119 HZ2 -0.01 0.00 -0.04 -0.04 7.44 7.35 3gvdK1 TRP 119 HZ3 -0.03 -0.02 -0.06 -0.04 7.13 6.97 3gvdK1 TRP 119 HH2 -0.02 -0.02 -0.12 -0.04 7.19 6.99 3gvdK1 LEU 120 H 0.28 0.63 -0.12 -0.55 8.37 8.61 3gvdK1 LEU 120 HA -0.30 -0.02 0.33 -0.75 4.35 3.61 3gvdK1 LEU 120 HB2 0.14 0.08 0.16 -0.04 1.64 1.98 3gvdK1 LEU 120 HB3 0.04 -0.01 0.01 -0.04 1.64 1.63 3gvdK1 LEU 120 HG 0.35 0.23 0.10 -0.04 1.64 2.28 3gvdK1 LEU 120 HD13 0.13 -0.05 -0.16 -0.04 0.93 0.82 3gvdK1 LEU 120 HD23 0.17 -0.03 0.01 -0.04 0.89 0.99 3gvdK1 TRP 121 H 0.17 0.55 -0.59 -0.55 7.97 7.55 3gvdK1 TRP 121 HA -0.09 -0.14 0.14 -0.75 4.62 3.78 3gvdK1 TRP 121 HB2 -0.02 0.03 0.03 -0.04 3.23 3.23 3gvdK1 TRP 121 HB3 -0.09 0.23 0.16 -0.04 3.23 3.49 3gvdK1 TRP 121 HD1 -0.06 0.07 -0.25 -0.04 7.22 6.94 3gvdK1 TRP 121 HE1 0.04 0.00 -0.05 -0.04 10.20 10.15 3gvdK1 TRP 121 HE3 -0.02 0.02 -0.03 -0.04 7.59 7.52 3gvdK1 TRP 121 HZ2 0.10 0.01 -0.02 -0.04 7.44 7.48 3gvdK1 TRP 121 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.04 3gvdK1 TRP 121 HH2 0.16 -0.01 -0.02 -0.04 7.19 7.27 3gvdK1 ALA 122 H -0.03 0.72 0.07 -0.55 8.40 8.61 3gvdK1 ALA 122 HA -0.04 0.00 0.48 -0.75 4.34 4.02 3gvdK1 ALA 122 HB3 -0.16 0.01 0.10 -0.04 1.41 1.32 3gvdK1 GLN 123 H -0.40 0.42 -0.61 -0.55 8.47 7.33 3gvdK1 GLN 123 HA -0.36 0.05 0.51 -0.75 4.36 3.80 3gvdK1 GLN 123 HB2 -0.60 0.10 0.12 -0.04 2.15 1.73 3gvdK1 GLN 123 HB3 -0.51 -0.08 0.10 -0.04 2.02 1.49 3gvdK1 GLN 123 HG2 -1.58 0.26 -0.06 -0.04 2.40 0.98 3gvdK1 GLN 123 HG3 -2.45 -0.09 -0.10 -0.04 2.39 -0.29 3gvdK1 GLN 123 HE21 -0.10 -0.03 -0.04 -0.04 6.97 6.76 3gvdK1 GLN 123 HE22 -0.82 0.00 -0.07 -0.04 7.69 6.77 3gvdK1 ASP 124 H -0.29 0.55 -0.59 -0.55 8.40 7.52 3gvdK1 ASP 124 HA -0.37 0.03 0.36 -0.75 4.63 3.89 3gvdK1 ASP 124 HB2 -0.19 0.03 -0.12 -0.04 2.71 2.39 3gvdK1 ASP 124 HB3 -0.18 0.15 0.28 -0.04 2.70 2.91 3gvdK1 ARG 125 H -0.26 0.64 -0.27 -0.55 8.46 8.03 3gvdK1 ARG 125 HA -0.14 0.11 0.79 -0.75 4.34 4.34 3gvdK1 ARG 125 HB2 -0.16 0.13 0.16 -0.04 1.90 1.99 3gvdK1 ARG 125 HB3 -0.07 -0.15 0.15 -0.04 1.80 1.69 3gvdK1 ARG 125 HG2 -0.10 -0.03 0.01 -0.04 1.67 1.51 3gvdK1 ARG 125 HG3 -0.18 0.18 -0.18 -0.04 1.67 1.44 3gvdK1 ARG 125 HD2 -0.10 0.02 -0.01 -0.04 3.22 3.10 3gvdK1 ARG 125 HD3 -0.19 0.02 0.01 -0.04 3.22 3.02 3gvdK1 LYS 126 H -0.28 0.33 -0.44 -0.55 8.42 7.48 3gvdK1 LYS 126 HA -0.20 0.10 0.20 -0.75 4.32 3.67 3gvdK1 LYS 126 HB2 -0.40 0.04 0.08 -0.04 1.87 1.54 3gvdK1 LYS 126 HB3 -0.45 -0.00 -0.04 -0.04 1.79 1.25 3gvdK1 LYS 126 HG2 -2.84 -0.01 0.01 -0.04 1.46 -1.41 3gvdK1 LYS 126 HG3 -1.07 0.08 0.02 -0.04 1.46 0.44 3gvdK1 LYS 126 HD2 -0.58 0.02 0.03 -0.04 1.69 1.11 3gvdK1 LYS 126 HD3 -0.86 -0.03 -0.00 -0.04 1.68 0.74 3gvdK1 LYS 126 HE2 -1.28 -0.03 -0.01 -0.04 2.99 1.63 3gvdK1 LYS 126 HE3 -1.29 0.13 0.02 -0.04 2.99 1.82 3gvdK1 ALA 127 H -0.09 0.17 -0.11 -0.55 8.40 7.82 3gvdK1 ALA 127 HA 0.02 0.07 0.31 -0.75 4.34 3.99 3gvdK1 ALA 127 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 3gvdK1 LEU 128 H 0.00 0.18 -0.35 -0.55 8.37 7.65 3gvdK1 LEU 128 HA 0.10 0.07 0.54 -0.75 4.35 4.31 3gvdK1 LEU 128 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.62 3gvdK1 LEU 128 HB3 0.02 0.11 0.06 -0.04 1.64 1.79 3gvdK1 LEU 128 HG 0.09 0.05 -0.15 -0.04 1.64 1.58 3gvdK1 LEU 128 HD13 0.10 -0.02 0.06 -0.04 0.93 1.03 3gvdK1 LEU 128 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 3gvdK1 ALA 129 H 0.09 0.32 -0.22 -0.55 8.40 8.04 3gvdK1 ALA 129 HA 0.14 0.04 0.56 -0.75 4.34 4.34 3gvdK1 ALA 129 HB3 0.32 0.04 0.08 -0.04 1.41 1.80 3gvdK1 ILE 130 H 0.16 0.62 -0.05 -0.55 8.25 8.43 3gvdK1 ILE 130 HA 0.06 0.02 0.42 -0.75 4.18 3.91 3gvdK1 ILE 130 HB 0.11 0.12 0.14 -0.04 1.89 2.21 3gvdK1 ILE 130 HG12 0.27 0.15 0.01 -0.04 1.49 1.88 3gvdK1 ILE 130 HG13 0.17 -0.03 -0.02 -0.04 1.21 1.29 3gvdK1 ILE 130 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.85 3gvdK1 ILE 130 HD13 0.16 -0.01 -0.01 -0.04 0.88 0.98 3gvdK1 TYR 131 H 0.19 0.38 -0.23 -0.55 8.29 8.08 3gvdK1 TYR 131 HA 0.01 0.01 0.40 -0.75 4.56 4.23 3gvdK1 TYR 131 HB2 0.01 0.02 0.13 -0.04 3.06 3.17 3gvdK1 TYR 131 HB3 0.02 0.07 0.21 -0.04 2.98 3.23 3gvdK1 TYR 131 HD2 0.01 0.02 -0.03 -0.04 7.15 7.10 3gvdK1 TYR 131 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 3gvdK1 LEU 132 H 0.15 0.55 -0.13 -0.55 8.37 8.39 3gvdK1 LEU 132 HA -0.17 0.02 0.40 -0.75 4.35 3.84 3gvdK1 LEU 132 HB2 0.09 0.10 0.17 -0.04 1.64 1.96 3gvdK1 LEU 132 HB3 0.05 -0.01 0.01 -0.04 1.64 1.64 3gvdK1 LEU 132 HG 0.29 -0.06 0.04 -0.04 1.64 1.86 3gvdK1 LEU 132 HD13 0.13 0.03 -0.04 -0.04 0.93 1.01 3gvdK1 LEU 132 HD23 0.08 -0.00 0.01 -0.04 0.89 0.93 3gvdK1 GLN 133 H 0.01 0.57 -0.16 -0.55 8.47 8.34 3gvdK1 GLN 133 HA 0.01 0.05 0.46 -0.75 4.36 4.13 3gvdK1 GLN 133 HB2 -0.05 0.04 0.15 -0.04 2.15 2.25 3gvdK1 GLN 133 HB3 -0.03 0.07 0.22 -0.04 2.02 2.24 3gvdK1 GLN 133 HG2 -0.03 -0.00 -0.51 -0.04 2.40 1.81 3gvdK1 GLN 133 HG3 -0.03 0.05 -0.13 -0.04 2.39 2.23 3gvdK1 GLN 133 HE21 -0.02 -0.07 -0.07 -0.04 6.97 6.77 3gvdK1 GLN 133 HE22 -0.02 -0.00 -0.26 -0.04 7.69 7.37 3gvdK1 ASN 134 H -0.07 0.52 -0.11 -0.55 8.53 8.32 3gvdK1 ASN 134 HA -0.05 0.03 0.53 -0.75 4.76 4.51 3gvdK1 ASN 134 HB2 -0.08 0.15 0.16 -0.04 2.88 3.07 3gvdK1 ASN 134 HB3 -0.06 -0.05 0.06 -0.04 2.79 2.70 3gvdK1 ASN 134 HD21 0.01 -0.09 0.00 -0.04 7.03 6.91 3gvdK1 ASN 134 HD22 -0.00 0.25 0.06 -0.04 7.74 8.01 3gvdK1 GLN 135 H -0.25 0.48 -0.13 -0.55 8.47 8.02 3gvdK1 GLN 135 HA -0.21 0.00 0.50 -0.75 4.36 3.90 3gvdK1 GLN 135 HB2 -0.56 -0.02 0.09 -0.04 2.15 1.62 3gvdK1 GLN 135 HB3 -0.29 0.07 0.17 -0.04 2.02 1.93 3gvdK1 GLN 135 HG2 -0.16 0.09 0.01 -0.04 2.40 2.30 3gvdK1 GLN 135 HG3 -0.20 -0.01 -0.20 -0.04 2.39 1.94 3gvdK1 GLN 135 HE21 -0.11 -0.05 0.01 -0.04 6.97 6.77 3gvdK1 GLN 135 HE22 -0.16 0.08 -0.03 -0.04 7.69 7.54 3gvdK1 VAL 136 H -0.10 0.57 -0.19 -0.55 8.24 7.98 3gvdK1 VAL 136 HA -0.20 0.02 0.44 -0.75 4.13 3.64 3gvdK1 VAL 136 HB 0.03 0.17 0.21 -0.04 2.12 2.49 3gvdK1 VAL 136 HG13 0.26 0.02 -0.07 -0.04 0.97 1.14 3gvdK1 VAL 136 HG23 0.09 0.02 0.01 -0.04 0.95 1.03 3gvdK1 SER 137 H -0.04 0.43 -0.13 -0.55 8.46 8.17 3gvdK1 SER 137 HA 0.02 0.08 0.36 -0.75 4.49 4.20 3gvdK1 SER 137 HB2 -0.01 0.00 0.07 -0.04 3.95 3.98 3gvdK1 SER 137 HB3 -0.04 0.09 0.21 -0.04 3.93 4.16 3gvdK1 VAL 138 H -0.10 0.55 -0.15 -0.55 8.24 8.00 3gvdK1 VAL 138 HA -0.05 0.02 0.45 -0.75 4.13 3.80 3gvdK1 VAL 138 HB -0.12 0.09 0.19 -0.04 2.12 2.24 3gvdK1 VAL 138 HG13 -0.07 -0.02 -0.12 -0.04 0.97 0.72 3gvdK1 VAL 138 HG23 -0.05 -0.00 0.03 -0.04 0.95 0.88 3gvdK1 ALA 139 H -0.27 0.52 -0.06 -0.55 8.40 8.05 3gvdK1 ALA 139 HA -0.18 0.05 0.52 -0.75 4.34 3.98 3gvdK1 ALA 139 HB3 -0.72 0.00 0.11 -0.04 1.41 0.77 3gvdK1 PHE 140 H -0.10 0.41 -0.10 -0.55 8.34 8.00 3gvdK1 PHE 140 HA 0.04 0.17 0.85 -0.75 4.62 4.93 3gvdK1 PHE 140 HB2 0.04 0.12 0.07 -0.04 3.15 3.33 3gvdK1 PHE 140 HB3 0.06 -0.09 0.05 -0.04 3.06 3.04 3gvdK1 PHE 140 HD2 0.06 0.06 -0.09 -0.04 7.28 7.26 3gvdK1 PHE 140 HE2 0.05 0.00 -0.09 -0.04 7.38 7.30 3gvdK1 PHE 140 HZ -0.00 -0.02 -0.11 -0.04 7.32 7.15 3gvdK1 GLY 141 H 0.05 0.30 -0.14 -0.55 8.43 8.09 3gvdK1 GLY 141 HA2 0.04 0.23 0.38 -0.51 4.01 4.15 3gvdK1 GLY 141 HA3 0.06 -0.07 0.46 -0.51 4.01 3.96 3gvdK1 VAL 142 H 0.13 0.20 -0.27 -0.55 8.24 7.75 3gvdK1 VAL 142 HA 0.05 0.23 0.86 -0.75 4.13 4.52 3gvdK1 VAL 142 HB 0.16 -0.03 -0.07 -0.04 2.12 2.14 3gvdK1 VAL 142 HG13 0.04 -0.03 -0.32 -0.04 0.97 0.62 3gvdK1 VAL 142 HG23 0.08 0.06 -0.20 -0.04 0.95 0.84 3gvdK1 ASP 143 H 0.02 0.78 0.15 -0.55 8.40 8.80 3gvdK1 ASP 143 HA 0.02 0.22 1.02 -0.75 4.63 5.13 3gvdK1 ASP 143 HB2 0.01 0.01 -0.09 -0.04 2.71 2.60 3gvdK1 ASP 143 HB3 0.01 -0.02 0.19 -0.04 2.70 2.85 3gvdK1 ILE 144 H 0.02 0.27 -0.02 -0.55 8.25 7.97 3gvdK1 ILE 144 HA -0.05 0.15 0.94 -0.75 4.18 4.46 3gvdK1 ILE 144 HB 0.05 -0.01 -0.02 -0.04 1.89 1.87 3gvdK1 ILE 144 HG12 -0.01 -0.13 -0.49 -0.04 1.49 0.82 3gvdK1 ILE 144 HG13 0.02 0.04 -0.21 -0.04 1.21 1.02 3gvdK1 ILE 144 HG23 -0.34 0.05 -0.16 -0.04 0.93 0.44 3gvdK1 ILE 144 HD13 -0.12 0.00 -0.23 -0.04 0.88 0.49 3gvdK1 HIS 145 H 0.00 0.63 0.16 -0.55 8.41 8.65 3gvdK1 HIS 145 HA -0.08 0.09 0.55 -0.75 4.63 4.44 3gvdK1 HIS 145 HB2 -0.15 0.00 0.06 -0.04 3.26 3.14 3gvdK1 HIS 145 HB3 -0.22 0.05 -0.24 -0.04 3.20 2.75 3gvdK1 HIS 145 HD2 -0.08 0.01 0.02 -0.04 6.97 6.88 3gvdK1 HIS 145 HE1 -1.57 0.07 0.00 -0.04 7.75 6.21 3gvdK1 PRO 146 HA 0.15 0.16 0.34 -0.51 4.44 4.58 3gvdK1 PRO 146 HB2 0.01 0.09 -0.20 -0.04 2.28 2.14 3gvdK1 PRO 146 HB3 0.03 0.01 -0.05 -0.04 2.02 1.97 3gvdK1 PRO 146 HG2 -0.97 -0.03 0.00 -0.04 2.03 1.00 3gvdK1 PRO 146 HG3 -0.08 0.00 -0.13 -0.04 2.03 1.79 3gvdK1 PRO 146 HD2 -1.29 0.01 0.21 -0.04 3.68 2.57 3gvdK1 PRO 146 HD3 -0.25 0.24 0.18 -0.04 3.65 3.78 3gvdK1 ALA 147 H 0.24 -0.01 -0.25 -0.55 8.40 7.83 3gvdK1 ALA 147 HA -0.44 0.10 0.53 -0.75 4.34 3.78 3gvdK1 ALA 147 HB3 -0.70 -0.04 0.06 -0.04 1.41 0.68 3gvdK1 ALA 148 H 0.01 0.10 -0.48 -0.55 8.40 7.49 3gvdK1 ALA 148 HA -0.11 0.17 0.34 -0.75 4.34 3.99 3gvdK1 ALA 148 HB3 -0.17 0.01 -0.13 -0.04 1.41 1.08 3gvdK1 THR 149 H -0.08 0.47 0.10 -0.55 8.28 8.22 3gvdK1 THR 149 HA -0.14 0.18 0.89 -0.75 4.39 4.57 3gvdK1 THR 149 HB -0.01 -0.04 0.24 -0.04 4.32 4.47 3gvdK1 THR 149 HG23 0.04 -0.03 -0.12 -0.04 1.22 1.07 3gvdK1 ILE 150 H 0.01 0.27 -0.01 -0.55 8.25 7.96 3gvdK1 ILE 150 HA -0.07 0.18 1.09 -0.75 4.18 4.62 3gvdK1 ILE 150 HB -0.16 0.01 0.05 -0.04 1.89 1.74 3gvdK1 ILE 150 HG12 -0.27 -0.02 -0.37 -0.04 1.49 0.78 3gvdK1 ILE 150 HG13 -0.55 0.01 -0.45 -0.04 1.21 0.18 3gvdK1 ILE 150 HG23 -0.13 0.06 -0.19 -0.04 0.93 0.63 3gvdK1 ILE 150 HD13 -0.73 -0.00 -0.18 -0.04 0.88 -0.07 3gvdK1 GLY 151 H -0.00 0.87 0.23 -0.55 8.43 8.99 3gvdK1 GLY 151 HA2 0.07 0.01 0.39 -0.51 4.01 3.97 3gvdK1 GLY 151 HA3 0.04 -0.10 0.27 -0.51 4.01 3.70 3gvdK1 CYS 152 H 0.05 0.06 0.09 -0.55 8.50 8.16 3gvdK1 CYS 152 HA 0.03 0.27 0.81 -0.75 4.58 4.93 3gvdK1 CYS 152 HB2 0.01 0.02 0.19 -0.04 2.97 3.15 3gvdK1 CYS 152 HB3 0.03 0.08 -0.06 -0.04 2.97 2.97 3gvdK1 GLY 153 H 0.03 0.20 -0.04 -0.55 8.43 8.08 3gvdK1 GLY 153 HA2 0.03 0.25 0.21 -0.51 4.01 3.99 3gvdK1 GLY 153 HA3 0.02 0.00 0.68 -0.51 4.01 4.21 3gvdK1 ILE 154 H 0.03 0.03 -0.11 -0.55 8.25 7.65 3gvdK1 ILE 154 HA 0.01 0.37 0.84 -0.75 4.18 4.64 3gvdK1 ILE 154 HB 0.01 -0.05 -0.01 -0.04 1.89 1.79 3gvdK1 ILE 154 HG12 -0.03 0.04 -0.26 -0.04 1.49 1.19 3gvdK1 ILE 154 HG13 -0.01 0.07 -0.17 -0.04 1.21 1.06 3gvdK1 ILE 154 HG23 -0.02 0.00 -0.36 -0.04 0.93 0.51 3gvdK1 ILE 154 HD13 0.00 0.08 -0.83 -0.04 0.88 0.08 3gvdK1 MET 155 H 0.00 0.49 0.23 -0.55 8.47 8.66 3gvdK1 MET 155 HA 0.02 0.14 0.90 -0.75 4.52 4.83 3gvdK1 MET 155 HB2 -0.00 -0.01 -0.11 -0.04 2.15 1.99 3gvdK1 MET 155 HB3 -0.01 0.03 0.11 -0.04 2.03 2.13 3gvdK1 MET 155 HG2 -0.03 -0.11 -0.31 -0.04 2.63 2.14 3gvdK1 MET 155 HG3 -0.02 -0.04 -0.13 -0.04 2.56 2.32 3gvdK1 MET 155 HE3 -0.02 0.04 -0.14 -0.04 2.10 1.93 3gvdK1 LEU 156 H 0.01 0.15 -0.13 -0.55 8.37 7.86 3gvdK1 LEU 156 HA -0.01 0.46 0.91 -0.75 4.35 4.95 3gvdK1 LEU 156 HB2 -0.00 -0.17 0.05 -0.04 1.64 1.48 3gvdK1 LEU 156 HB3 -0.00 0.03 -0.04 -0.04 1.64 1.59 3gvdK1 LEU 156 HG -0.01 -0.03 -0.25 -0.04 1.64 1.30 3gvdK1 LEU 156 HD13 -0.03 0.06 -0.08 -0.04 0.93 0.84 3gvdK1 LEU 156 HD23 -0.03 0.04 -0.24 -0.04 0.89 0.61 3gvdK1 ASP 157 H -0.04 0.39 -0.07 -0.55 8.40 8.13 3gvdK1 ASP 157 HA -0.16 -0.03 0.35 -0.75 4.63 4.04 3gvdK1 ASP 157 HB2 -0.11 0.05 0.01 -0.04 2.71 2.62 3gvdK1 ASP 157 HB3 -0.10 -0.00 0.10 -0.04 2.70 2.66 3gvdK1 HIS 158 H -0.20 0.11 0.18 -0.55 8.41 7.95 3gvdK1 HIS 158 HA 0.02 0.02 0.46 -0.75 4.63 4.37 3gvdK1 HIS 158 HB2 0.01 0.00 0.38 -0.04 3.26 3.61 3gvdK1 HIS 158 HB3 0.01 0.02 0.08 -0.04 3.20 3.27 3gvdK1 HIS 158 HD2 0.01 -0.00 -0.07 -0.04 6.97 6.86 3gvdK1 HIS 158 HE1 0.00 0.03 -0.00 -0.04 7.75 7.73 3gvdK1 ALA 159 H 0.14 0.24 0.19 -0.55 8.40 8.42 3gvdK1 ALA 159 HA 0.05 0.03 0.08 -0.75 4.34 3.75 3gvdK1 ALA 159 HB3 0.03 0.09 -0.34 -0.04 1.41 1.14 3gvdK1 THR 160 H 0.08 0.09 -0.23 -0.55 8.28 7.67 3gvdK1 THR 160 HA 0.07 0.25 0.42 -0.75 4.39 4.37 3gvdK1 THR 160 HB 0.04 -0.11 0.08 -0.04 4.32 4.28 3gvdK1 THR 160 HG23 0.04 0.02 -0.02 -0.04 1.22 1.22 3gvdK1 GLY 161 H 0.04 0.72 0.40 -0.55 8.43 9.04 3gvdK1 GLY 161 HA2 0.02 0.04 0.40 -0.51 4.01 3.96 3gvdK1 GLY 161 HA3 0.02 -0.00 0.55 -0.51 4.01 4.07 3gvdK1 ILE 162 H 0.03 0.53 -0.10 -0.55 8.25 8.17 3gvdK1 ILE 162 HA 0.01 0.22 0.53 -0.75 4.18 4.18 3gvdK1 ILE 162 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 3gvdK1 ILE 162 HG12 0.01 0.01 0.01 -0.04 1.49 1.47 3gvdK1 ILE 162 HG13 0.02 -0.10 -0.04 -0.04 1.21 1.05 3gvdK1 ILE 162 HG23 -0.02 -0.00 -0.26 -0.04 0.93 0.60 3gvdK1 ILE 162 HD13 0.00 -0.01 -0.22 -0.04 0.88 0.62 3gvdK1 VAL 163 H -0.00 0.71 0.43 -0.55 8.24 8.82 3gvdK1 VAL 163 HA -0.01 0.27 0.91 -0.75 4.13 4.56 3gvdK1 VAL 163 HB 0.01 -0.08 0.13 -0.04 2.12 2.14 3gvdK1 VAL 163 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 3gvdK1 VAL 163 HG23 0.01 0.06 -0.13 -0.04 0.95 0.85 3gvdK1 ILE 164 H -0.04 0.72 0.32 -0.55 8.25 8.71 3gvdK1 ILE 164 HA -0.07 0.15 0.92 -0.75 4.18 4.43 3gvdK1 ILE 164 HB -0.13 -0.06 0.09 -0.04 1.89 1.76 3gvdK1 ILE 164 HG12 -0.07 0.10 -0.16 -0.04 1.49 1.32 3gvdK1 ILE 164 HG13 -0.07 -0.04 -0.47 -0.04 1.21 0.59 3gvdK1 ILE 164 HG23 -0.17 0.02 -0.13 -0.04 0.93 0.61 3gvdK1 ILE 164 HD13 -0.13 -0.00 -0.17 -0.04 0.88 0.53 3gvdK1 GLY 165 H -0.19 0.37 0.25 -0.55 8.43 8.32 3gvdK1 GLY 165 HA2 -0.27 0.10 0.30 -0.51 4.01 3.63 3gvdK1 GLY 165 HA3 -0.99 0.01 0.34 -0.51 4.01 2.87 3gvdK1 GLU 166 H -0.63 0.14 0.14 -0.55 8.60 7.71 3gvdK1 GLU 166 HA -0.79 0.01 0.25 -0.75 4.29 3.00 3gvdK1 GLU 166 HB2 -0.83 0.01 0.11 -0.04 2.09 1.34 3gvdK1 GLU 166 HB3 -0.24 -0.02 0.11 -0.04 1.99 1.79 3gvdK1 GLU 166 HG2 -0.28 0.07 -0.30 -0.04 2.34 1.79 3gvdK1 GLU 166 HG3 -0.86 -0.03 -0.01 -0.04 2.34 1.39 3gvdK1 THR 167 H -0.23 -0.02 -0.18 -0.55 8.28 7.31 3gvdK1 THR 167 HA -0.08 0.36 0.87 -0.75 4.39 4.78 3gvdK1 THR 167 HB 0.05 0.05 0.17 -0.04 4.32 4.55 3gvdK1 THR 167 HG23 0.03 0.01 -0.18 -0.04 1.22 1.04 3gvdK1 ALA 168 H -0.27 0.23 -0.42 -0.55 8.40 7.40 3gvdK1 ALA 168 HA 0.00 0.24 0.20 -0.75 4.34 4.03 3gvdK1 ALA 168 HB3 -0.11 -0.01 0.04 -0.04 1.41 1.29 3gvdK1 VAL 169 H -0.03 0.60 0.37 -0.55 8.24 8.64 3gvdK1 VAL 169 HA -0.05 0.21 0.65 -0.75 4.13 4.19 3gvdK1 VAL 169 HB -0.02 -0.10 0.14 -0.04 2.12 2.10 3gvdK1 VAL 169 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.73 3gvdK1 VAL 169 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.86 3gvdK1 VAL 170 H -0.06 0.78 0.31 -0.55 8.24 8.71 3gvdK1 VAL 170 HA -0.04 0.20 0.98 -0.75 4.13 4.52 3gvdK1 VAL 170 HB -0.09 -0.07 0.07 -0.04 2.12 1.99 3gvdK1 VAL 170 HG13 -0.04 0.05 -0.15 -0.04 0.97 0.78 3gvdK1 VAL 170 HG23 -0.08 -0.01 -0.24 -0.04 0.95 0.58 3gvdK1 GLU 171 H -0.02 0.70 0.19 -0.55 8.60 8.93 3gvdK1 GLU 171 HA 0.00 0.05 0.65 -0.75 4.29 4.24 3gvdK1 GLU 171 HB2 -0.01 0.01 0.01 -0.04 2.09 2.06 3gvdK1 GLU 171 HB3 0.00 -0.12 0.17 -0.04 1.99 2.00 3gvdK1 GLU 171 HG2 -0.01 -0.01 -0.19 -0.04 2.34 2.09 3gvdK1 GLU 171 HG3 -0.01 0.35 -0.15 -0.04 2.34 2.49 3gvdK1 ASN 172 H 0.01 0.02 0.15 -0.55 8.53 8.16 3gvdK1 ASN 172 HA 0.02 0.26 0.27 -0.75 4.76 4.56 3gvdK1 ASN 172 HB2 0.02 -0.05 0.07 -0.04 2.88 2.89 3gvdK1 ASN 172 HB3 0.03 0.05 0.13 -0.04 2.79 2.95 3gvdK1 ASN 172 HD21 0.07 0.01 0.04 -0.04 7.03 7.10 3gvdK1 ASN 172 HD22 0.05 0.03 0.02 -0.04 7.74 7.80 3gvdK1 ASP 173 H 0.02 0.34 0.20 -0.55 8.40 8.41 3gvdK1 ASP 173 HA 0.01 0.37 0.46 -0.75 4.63 4.73 3gvdK1 ASP 173 HB2 0.01 -0.02 -0.20 -0.04 2.71 2.47 3gvdK1 ASP 173 HB3 0.01 -0.03 0.16 -0.04 2.70 2.80 3gvdK1 VAL 174 H -0.00 0.24 -0.05 -0.55 8.24 7.88 3gvdK1 VAL 174 HA -0.01 0.12 0.81 -0.75 4.13 4.30 3gvdK1 VAL 174 HB -0.02 -0.03 -0.09 -0.04 2.12 1.94 3gvdK1 VAL 174 HG13 -0.02 0.07 -0.14 -0.04 0.97 0.85 3gvdK1 VAL 174 HG23 -0.02 -0.00 -0.30 -0.04 0.95 0.59 3gvdK1 SER 175 H -0.01 0.42 0.20 -0.55 8.46 8.53 3gvdK1 SER 175 HA -0.01 0.15 1.07 -0.75 4.49 4.95 3gvdK1 SER 175 HB2 0.00 -0.08 0.14 -0.04 3.95 3.97 3gvdK1 SER 175 HB3 -0.00 0.00 -0.04 -0.04 3.93 3.84 3gvdK1 ILE 176 H -0.01 0.78 0.36 -0.55 8.25 8.82 3gvdK1 ILE 176 HA -0.01 0.23 1.00 -0.75 4.18 4.64 3gvdK1 ILE 176 HB -0.02 -0.03 0.05 -0.04 1.89 1.85 3gvdK1 ILE 176 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.35 3gvdK1 ILE 176 HG13 -0.02 -0.08 -0.52 -0.04 1.21 0.55 3gvdK1 ILE 176 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 3gvdK1 ILE 176 HD13 -0.04 -0.00 -0.18 -0.04 0.88 0.62 3gvdK1 LEU 177 H 0.01 0.39 0.10 -0.55 8.37 8.32 3gvdK1 LEU 177 HA 0.03 0.18 0.90 -0.75 4.35 4.71 3gvdK1 LEU 177 HB2 0.03 0.03 -0.05 -0.04 1.64 1.62 3gvdK1 LEU 177 HB3 0.07 -0.08 0.14 -0.04 1.64 1.73 3gvdK1 LEU 177 HG 0.02 0.01 -0.16 -0.04 1.64 1.47 3gvdK1 LEU 177 HD13 0.03 0.02 -0.02 -0.04 0.93 0.91 3gvdK1 LEU 177 HD23 0.12 0.01 0.03 -0.04 0.89 1.01 3gvdK1 GLN 178 H 0.11 0.10 0.20 -0.55 8.47 8.34 3gvdK1 GLN 178 HA 0.05 0.02 0.31 -0.75 4.36 3.99 3gvdK1 GLN 178 HB2 0.05 0.25 0.06 -0.04 2.15 2.46 3gvdK1 GLN 178 HB3 0.12 -0.19 0.20 -0.04 2.02 2.11 3gvdK1 GLN 178 HG2 0.03 -0.01 -0.09 -0.04 2.40 2.29 3gvdK1 GLN 178 HG3 -0.01 0.05 -0.02 -0.04 2.39 2.37 3gvdK1 GLN 178 HE21 -0.00 0.01 0.03 -0.04 6.97 6.96 3gvdK1 GLN 178 HE22 -0.05 0.05 0.01 -0.04 7.69 7.65 3gvdK1 SER 179 H 0.03 0.35 -0.02 -0.55 8.46 8.28 3gvdK1 SER 179 HA 0.02 0.12 0.16 -0.75 4.49 4.03 3gvdK1 SER 179 HB2 0.01 0.04 -0.13 -0.04 3.95 3.83 3gvdK1 SER 179 HB3 0.01 0.03 0.17 -0.04 3.93 4.10 3gvdK1 VAL 180 H 0.01 0.11 -0.29 -0.55 8.24 7.52 3gvdK1 VAL 180 HA -0.00 0.40 0.84 -0.75 4.13 4.61 3gvdK1 VAL 180 HB -0.00 -0.03 0.02 -0.04 2.12 2.06 3gvdK1 VAL 180 HG13 -0.01 -0.00 -0.22 -0.04 0.97 0.69 3gvdK1 VAL 180 HG23 0.00 -0.03 -0.17 -0.04 0.95 0.71 3gvdK1 THR 181 H -0.00 0.60 0.35 -0.55 8.28 8.68 3gvdK1 THR 181 HA -0.00 0.22 1.11 -0.75 4.39 4.97 3gvdK1 THR 181 HB 0.00 -0.05 0.30 -0.04 4.32 4.53 3gvdK1 THR 181 HG23 0.02 -0.04 -0.12 -0.04 1.22 1.03 3gvdK1 LEU 182 H -0.01 0.80 0.26 -0.55 8.37 8.88 3gvdK1 LEU 182 HA 0.01 0.25 0.90 -0.75 4.35 4.76 3gvdK1 LEU 182 HB2 -0.04 -0.15 0.35 -0.04 1.64 1.76 3gvdK1 LEU 182 HB3 -0.01 0.01 0.17 -0.04 1.64 1.77 3gvdK1 LEU 182 HG -0.03 0.04 -0.11 -0.04 1.64 1.50 3gvdK1 LEU 182 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.74 3gvdK1 LEU 182 HD23 -0.02 0.05 -0.12 -0.04 0.89 0.76 3gvdK1 GLY 183 H 0.03 0.66 0.11 -0.55 8.43 8.69 3gvdK1 GLY 183 HA2 0.18 0.01 0.59 -0.51 4.01 4.29 3gvdK1 GLY 183 HA3 0.05 0.04 0.26 -0.51 4.01 3.85 3gvdK1 GLY 184 H 0.07 0.05 0.14 -0.55 8.43 8.14 3gvdK1 GLY 184 HA2 -0.60 0.39 0.53 -0.51 4.01 3.83 3gvdK1 GLY 184 HA3 -0.64 -0.04 0.27 -0.51 4.01 3.09 3gvdK1 THR 185 H -0.22 0.32 0.23 -0.55 8.28 8.06 3gvdK1 THR 185 HA -0.06 0.11 0.54 -0.75 4.39 4.22 3gvdK1 THR 185 HB -0.06 0.09 -0.07 -0.04 4.32 4.23 3gvdK1 THR 185 HG23 -0.07 0.01 -0.02 -0.04 1.22 1.10 3gvdK1 GLY 186 H -0.03 0.11 0.10 -0.55 8.43 8.06 3gvdK1 GLY 186 HA2 -0.02 0.01 0.33 -0.51 4.01 3.83 3gvdK1 GLY 186 HA3 -0.03 0.15 0.57 -0.51 4.01 4.19 3gvdK1 LYS 187 H -0.01 0.09 0.16 -0.55 8.42 8.11 3gvdK1 LYS 187 HA -0.00 0.25 0.88 -0.75 4.32 4.70 3gvdK1 LYS 187 HB2 0.00 0.02 0.13 -0.04 1.87 1.99 3gvdK1 LYS 187 HB3 -0.00 -0.02 -0.06 -0.04 1.79 1.67 3gvdK1 LYS 187 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.38 3gvdK1 LYS 187 HG3 0.00 0.03 -0.23 -0.04 1.46 1.22 3gvdK1 LYS 187 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 3gvdK1 LYS 187 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.63 3gvdK1 LYS 187 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3gvdK1 LYS 187 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 3gvdK1 THR 188 H -0.01 0.06 0.04 -0.55 8.28 7.82 3gvdK1 THR 188 HA 0.01 0.21 1.04 -0.75 4.39 4.89 3gvdK1 THR 188 HB 0.00 0.15 0.06 -0.04 4.32 4.49 3gvdK1 THR 188 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.13 3gvdK1 SER 189 H 0.02 0.08 0.13 -0.55 8.46 8.15 3gvdK1 SER 189 HA 0.02 0.08 0.49 -0.75 4.49 4.33 3gvdK1 SER 189 HB2 0.03 -0.01 0.13 -0.04 3.95 4.06 3gvdK1 SER 189 HB3 0.03 0.02 -0.04 -0.04 3.93 3.89 3gvdK1 GLY 190 H 0.02 0.13 0.12 -0.55 8.43 8.15 3gvdK1 GLY 190 HA2 0.01 -0.02 0.32 -0.51 4.01 3.82 3gvdK1 GLY 190 HA3 0.00 0.21 0.55 -0.51 4.01 4.26 3gvdK1 ASP 191 H 0.01 0.12 0.12 -0.55 8.40 8.10 3gvdK1 ASP 191 HA 0.02 0.00 0.55 -0.75 4.63 4.45 3gvdK1 ASP 191 HB2 0.00 -0.03 0.18 -0.04 2.71 2.82 3gvdK1 ASP 191 HB3 0.00 0.05 -0.02 -0.04 2.70 2.68 3gvdK1 ARG 192 H 0.00 -0.22 0.25 -0.55 8.46 7.95 3gvdK1 ARG 192 HA -0.09 0.05 0.71 -0.75 4.34 4.26 3gvdK1 ARG 192 HB2 -0.20 -0.11 0.19 -0.04 1.90 1.74 3gvdK1 ARG 192 HB3 -0.10 0.16 -0.38 -0.04 1.80 1.44 3gvdK1 ARG 192 HG2 -0.09 0.00 0.04 -0.04 1.67 1.58 3gvdK1 ARG 192 HG3 -0.86 -0.15 -0.23 -0.04 1.67 0.40 3gvdK1 ARG 192 HD2 -0.14 0.11 -0.05 -0.04 3.22 3.10 3gvdK1 ARG 192 HD3 -0.05 0.17 -0.03 -0.04 3.22 3.27 3gvdK1 HIS 193 H 0.05 -0.15 0.06 -0.55 8.41 7.82 3gvdK1 HIS 193 HA -0.03 0.38 0.72 -0.75 4.63 4.94 3gvdK1 HIS 193 HB2 -0.06 -0.09 -0.45 -0.04 3.26 2.63 3gvdK1 HIS 193 HB3 -0.05 0.17 -0.15 -0.04 3.20 3.13 3gvdK1 HIS 193 HD2 -0.04 0.14 -0.19 -0.04 6.97 6.83 3gvdK1 HIS 193 HE1 -0.08 0.11 0.01 -0.04 7.75 7.74 3gvdK1 PRO 194 HA 0.00 0.06 0.48 -0.51 4.44 4.47 3gvdK1 PRO 194 HB2 -0.00 -0.07 -0.05 -0.04 2.28 2.11 3gvdK1 PRO 194 HB3 -0.01 0.05 -0.04 -0.04 2.02 1.98 3gvdK1 PRO 194 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 3gvdK1 PRO 194 HG3 0.00 0.07 -0.26 -0.04 2.03 1.80 3gvdK1 PRO 194 HD2 0.08 -0.05 -0.04 -0.04 3.68 3.64 3gvdK1 PRO 194 HD3 0.06 0.36 0.14 -0.04 3.65 4.16 3gvdK1 LYS 195 H -0.01 0.58 0.27 -0.55 8.42 8.70 3gvdK1 LYS 195 HA -0.01 0.14 1.05 -0.75 4.32 4.74 3gvdK1 LYS 195 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 3gvdK1 LYS 195 HB3 -0.01 -0.06 -0.04 -0.04 1.79 1.64 3gvdK1 LYS 195 HG2 -0.00 -0.04 -0.05 -0.04 1.46 1.33 3gvdK1 LYS 195 HG3 -0.00 0.16 -0.17 -0.04 1.46 1.41 3gvdK1 LYS 195 HD2 0.00 0.09 -0.16 -0.04 1.69 1.58 3gvdK1 LYS 195 HD3 -0.00 -0.07 -0.14 -0.04 1.68 1.43 3gvdK1 LYS 195 HE2 0.01 0.12 -0.07 -0.04 2.99 3.01 3gvdK1 LYS 195 HE3 0.01 -0.06 -0.07 -0.04 2.99 2.82 3gvdK1 ILE 196 H -0.02 0.83 0.24 -0.55 8.25 8.75 3gvdK1 ILE 196 HA -0.03 0.15 1.08 -0.75 4.18 4.63 3gvdK1 ILE 196 HB -0.03 -0.02 0.27 -0.04 1.89 2.06 3gvdK1 ILE 196 HG12 -0.02 -0.05 -0.51 -0.04 1.49 0.86 3gvdK1 ILE 196 HG13 -0.03 0.06 -0.14 -0.04 1.21 1.06 3gvdK1 ILE 196 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 3gvdK1 ILE 196 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.71 3gvdK1 ARG 197 H -0.03 0.51 0.21 -0.55 8.46 8.60 3gvdK1 ARG 197 HA -0.02 0.00 0.37 -0.75 4.34 3.94 3gvdK1 ARG 197 HB2 -0.05 0.02 -0.10 -0.04 1.90 1.72 3gvdK1 ARG 197 HB3 -0.03 -0.11 0.14 -0.04 1.80 1.75 3gvdK1 ARG 197 HG2 -0.03 0.13 -0.08 -0.04 1.67 1.65 3gvdK1 ARG 197 HG3 -0.03 -0.07 0.01 -0.04 1.67 1.55 3gvdK1 ARG 197 HD2 -0.01 -0.02 -0.06 -0.04 3.22 3.09 3gvdK1 ARG 197 HD3 -0.02 -0.04 -0.36 -0.04 3.22 2.76 3gvdK1 GLU 198 H -0.02 0.01 0.16 -0.55 8.60 8.20 3gvdK1 GLU 198 HA -0.01 0.33 0.25 -0.75 4.29 4.11 3gvdK1 GLU 198 HB2 -0.01 -0.09 0.16 -0.04 2.09 2.11 3gvdK1 GLU 198 HB3 -0.00 0.06 0.01 -0.04 1.99 2.02 3gvdK1 GLU 198 HG2 0.01 0.24 0.05 -0.04 2.34 2.60 3gvdK1 GLU 198 HG3 0.00 -0.12 0.12 -0.04 2.34 2.30 3gvdK1 GLY 199 H -0.01 0.61 0.24 -0.55 8.43 8.73 3gvdK1 GLY 199 HA2 0.00 0.12 0.51 -0.51 4.01 4.13 3gvdK1 GLY 199 HA3 -0.01 -0.01 0.46 -0.51 4.01 3.94 3gvdK1 VAL 200 H -0.02 0.24 -0.20 -0.55 8.24 7.71 3gvdK1 VAL 200 HA -0.03 0.36 0.58 -0.75 4.13 4.29 3gvdK1 VAL 200 HB -0.03 0.03 0.04 -0.04 2.12 2.12 3gvdK1 VAL 200 HG13 -0.03 -0.02 -0.32 -0.04 0.97 0.56 3gvdK1 VAL 200 HG23 -0.05 -0.01 -0.12 -0.04 0.95 0.73 3gvdK1 MET 201 H -0.01 0.38 0.27 -0.55 8.47 8.57 3gvdK1 MET 201 HA -0.01 0.25 1.14 -0.75 4.52 5.16 3gvdK1 MET 201 HB2 0.01 -0.12 -0.50 -0.04 2.15 1.49 3gvdK1 MET 201 HB3 0.01 -0.03 0.05 -0.04 2.03 2.01 3gvdK1 MET 201 HG2 0.00 0.11 -0.08 -0.04 2.63 2.63 3gvdK1 MET 201 HG3 0.01 -0.03 -0.15 -0.04 2.56 2.35 3gvdK1 MET 201 HE3 0.03 -0.05 -0.25 -0.04 2.10 1.79 3gvdK1 ILE 202 H -0.01 0.59 0.27 -0.55 8.25 8.56 3gvdK1 ILE 202 HA -0.02 0.16 0.95 -0.75 4.18 4.51 3gvdK1 ILE 202 HB -0.01 -0.09 0.17 -0.04 1.89 1.91 3gvdK1 ILE 202 HG12 -0.03 -0.02 -0.20 -0.04 1.49 1.20 3gvdK1 ILE 202 HG13 -0.02 0.06 -0.08 -0.04 1.21 1.13 3gvdK1 ILE 202 HG23 -0.03 0.02 -0.06 -0.04 0.93 0.82 3gvdK1 ILE 202 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 3gvdK1 GLY 203 H -0.02 0.66 0.13 -0.55 8.43 8.65 3gvdK1 GLY 203 HA2 0.02 0.05 0.44 -0.51 4.01 4.01 3gvdK1 GLY 203 HA3 0.02 -0.04 0.23 -0.51 4.01 3.71 3gvdK1 ALA 204 H 0.03 0.08 0.15 -0.55 8.40 8.12 3gvdK1 ALA 204 HA 0.03 0.18 0.27 -0.75 4.34 4.06 3gvdK1 ALA 204 HB3 0.03 -0.00 0.12 -0.04 1.41 1.52 3gvdK1 GLY 205 H 0.01 0.50 0.07 -0.55 8.43 8.47 3gvdK1 GLY 205 HA2 0.01 0.19 0.31 -0.51 4.01 4.01 3gvdK1 GLY 205 HA3 0.01 -0.03 0.29 -0.51 4.01 3.77 3gvdK1 ALA 206 H -0.01 0.34 -0.29 -0.55 8.40 7.90 3gvdK1 ALA 206 HA -0.03 0.09 0.45 -0.75 4.34 4.09 3gvdK1 ALA 206 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 3gvdK1 LYS 207 H -0.02 0.64 0.47 -0.55 8.42 8.96 3gvdK1 LYS 207 HA -0.01 0.09 1.08 -0.75 4.32 4.73 3gvdK1 LYS 207 HB2 -0.01 -0.10 0.17 -0.04 1.87 1.88 3gvdK1 LYS 207 HB3 -0.01 -0.06 0.12 -0.04 1.79 1.81 3gvdK1 LYS 207 HG2 -0.01 0.21 -0.03 -0.04 1.46 1.59 3gvdK1 LYS 207 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.38 3gvdK1 LYS 207 HD2 0.00 -0.06 0.01 -0.04 1.69 1.59 3gvdK1 LYS 207 HD3 0.00 -0.09 0.05 -0.04 1.68 1.60 3gvdK1 LYS 207 HE2 0.00 -0.08 -0.05 -0.04 2.99 2.82 3gvdK1 LYS 207 HE3 -0.00 0.08 -0.14 -0.04 2.99 2.89 3gvdK1 ILE 208 H -0.01 0.42 0.27 -0.55 8.25 8.38 3gvdK1 ILE 208 HA -0.02 0.08 0.97 -0.75 4.18 4.45 3gvdK1 ILE 208 HB -0.01 0.05 0.23 -0.04 1.89 2.12 3gvdK1 ILE 208 HG12 -0.03 -0.02 -0.09 -0.04 1.49 1.31 3gvdK1 ILE 208 HG13 -0.02 -0.04 -0.72 -0.04 1.21 0.39 3gvdK1 ILE 208 HG23 -0.02 -0.00 -0.17 -0.04 0.93 0.70 3gvdK1 ILE 208 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.67 3gvdK1 LEU 209 H -0.02 0.62 0.26 -0.55 8.37 8.68 3gvdK1 LEU 209 HA -0.02 0.40 1.15 -0.75 4.35 5.13 3gvdK1 LEU 209 HB2 -0.02 -0.04 -0.02 -0.04 1.64 1.52 3gvdK1 LEU 209 HB3 -0.03 0.09 -0.12 -0.04 1.64 1.54 3gvdK1 LEU 209 HG -0.01 -0.20 -0.51 -0.04 1.64 0.88 3gvdK1 LEU 209 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.76 3gvdK1 LEU 209 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.76 3gvdK1 GLY 210 H -0.08 0.49 0.30 -0.55 8.43 8.60 3gvdK1 GLY 210 HA2 -0.09 0.04 0.33 -0.51 4.01 3.78 3gvdK1 GLY 210 HA3 -0.05 0.14 0.62 -0.51 4.01 4.21 3gvdK1 ASN 211 H -0.05 0.13 -0.06 -0.55 8.53 8.01 3gvdK1 ASN 211 HA -0.01 0.26 0.18 -0.75 4.76 4.43 3gvdK1 ASN 211 HB2 -0.03 0.04 -0.30 -0.04 2.88 2.56 3gvdK1 ASN 211 HB3 -0.02 -0.00 0.09 -0.04 2.79 2.82 3gvdK1 ASN 211 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.91 3gvdK1 ASN 211 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 3gvdK1 ILE 212 H -0.01 0.46 -0.20 -0.55 8.25 7.95 3gvdK1 ILE 212 HA -0.01 0.15 0.83 -0.75 4.18 4.39 3gvdK1 ILE 212 HB -0.02 -0.10 -0.35 -0.04 1.89 1.39 3gvdK1 ILE 212 HG12 -0.02 0.15 -0.47 -0.04 1.49 1.12 3gvdK1 ILE 212 HG13 -0.02 -0.09 -0.49 -0.04 1.21 0.57 3gvdK1 ILE 212 HG23 -0.02 0.02 -0.47 -0.04 0.93 0.42 3gvdK1 ILE 212 HD13 -0.02 0.06 -0.45 -0.04 0.88 0.42 3gvdK1 GLU 213 H -0.01 0.11 0.10 -0.55 8.60 8.25 3gvdK1 GLU 213 HA -0.01 0.35 1.03 -0.75 4.29 4.90 3gvdK1 GLU 213 HB2 -0.01 0.00 -0.05 -0.04 2.09 1.99 3gvdK1 GLU 213 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.95 3gvdK1 GLU 213 HG2 -0.02 -0.03 -0.52 -0.04 2.34 1.73 3gvdK1 GLU 213 HG3 -0.02 0.12 -0.13 -0.04 2.34 2.28 3gvdK1 VAL 214 H -0.02 0.50 0.27 -0.55 8.24 8.44 3gvdK1 VAL 214 HA -0.03 0.22 0.91 -0.75 4.13 4.48 3gvdK1 VAL 214 HB -0.03 -0.00 0.01 -0.04 2.12 2.05 3gvdK1 VAL 214 HG13 -0.03 -0.01 0.08 -0.04 0.97 0.97 3gvdK1 VAL 214 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.68 3gvdK1 GLY 215 H -0.04 0.65 -0.02 -0.55 8.43 8.47 3gvdK1 GLY 215 HA2 -0.05 -0.01 0.19 -0.51 4.01 3.64 3gvdK1 GLY 215 HA3 -0.05 -0.05 0.27 -0.51 4.01 3.67 3gvdK1 ARG 216 H -0.10 0.05 0.17 -0.55 8.46 8.03 3gvdK1 ARG 216 HA -0.12 0.25 0.29 -0.75 4.34 4.01 3gvdK1 ARG 216 HB2 -0.18 -0.06 0.18 -0.04 1.90 1.80 3gvdK1 ARG 216 HB3 -0.18 0.11 0.03 -0.04 1.80 1.71 3gvdK1 ARG 216 HG2 -0.04 -0.01 0.11 -0.04 1.67 1.69 3gvdK1 ARG 216 HG3 -0.05 -0.09 0.14 -0.04 1.67 1.63 3gvdK1 ARG 216 HD2 -0.00 -0.00 0.06 -0.04 3.22 3.23 3gvdK1 ARG 216 HD3 0.01 0.04 0.03 -0.04 3.22 3.27 3gvdK1 GLY 217 H -0.12 0.68 0.31 -0.55 8.43 8.76 3gvdK1 GLY 217 HA2 -0.05 0.07 0.38 -0.51 4.01 3.91 3gvdK1 GLY 217 HA3 -0.15 0.19 0.49 -0.51 4.01 4.03 3gvdK1 ALA 218 H -0.12 0.39 -0.45 -0.55 8.40 7.67 3gvdK1 ALA 218 HA -0.02 0.09 0.73 -0.75 4.34 4.39 3gvdK1 ALA 218 HB3 -0.04 0.01 -0.08 -0.04 1.41 1.25 3gvdK1 LYS 219 H -0.00 0.88 0.43 -0.55 8.42 9.17 3gvdK1 LYS 219 HA -0.01 0.09 1.04 -0.75 4.32 4.69 3gvdK1 LYS 219 HB2 0.03 -0.00 -0.02 -0.04 1.87 1.84 3gvdK1 LYS 219 HB3 0.03 -0.06 0.11 -0.04 1.79 1.83 3gvdK1 LYS 219 HG2 0.03 -0.09 -0.27 -0.04 1.46 1.08 3gvdK1 LYS 219 HG3 0.02 0.13 -0.03 -0.04 1.46 1.54 3gvdK1 LYS 219 HD2 0.05 0.01 0.02 -0.04 1.69 1.73 3gvdK1 LYS 219 HD3 0.06 -0.13 -0.01 -0.04 1.68 1.56 3gvdK1 LYS 219 HE2 0.13 0.01 -0.10 -0.04 2.99 2.99 3gvdK1 LYS 219 HE3 0.11 0.04 -0.10 -0.04 2.99 3.00 3gvdK1 ILE 220 H -0.03 0.79 0.28 -0.55 8.25 8.74 3gvdK1 ILE 220 HA -0.09 0.24 1.11 -0.75 4.18 4.69 3gvdK1 ILE 220 HB -0.04 -0.05 0.12 -0.04 1.89 1.88 3gvdK1 ILE 220 HG12 -0.05 0.02 -0.04 -0.04 1.49 1.37 3gvdK1 ILE 220 HG13 -0.04 -0.06 -0.61 -0.04 1.21 0.45 3gvdK1 ILE 220 HG23 -0.08 0.03 -0.06 -0.04 0.93 0.78 3gvdK1 ILE 220 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 3gvdK1 GLY 221 H -0.26 0.39 0.19 -0.55 8.43 8.20 3gvdK1 GLY 221 HA2 -0.08 0.06 0.37 -0.51 4.01 3.86 3gvdK1 GLY 221 HA3 -0.76 0.02 0.29 -0.51 4.01 3.05 3gvdK1 ALA 222 H 0.11 0.11 0.15 -0.55 8.40 8.22 3gvdK1 ALA 222 HA 0.00 0.06 0.15 -0.75 4.34 3.80 3gvdK1 ALA 222 HB3 0.11 -0.00 0.11 -0.04 1.41 1.60 3gvdK1 GLY 223 H -0.00 0.39 0.07 -0.55 8.43 8.34 3gvdK1 GLY 223 HA2 -0.00 0.10 0.13 -0.51 4.01 3.73 3gvdK1 GLY 223 HA3 0.02 -0.02 0.22 -0.51 4.01 3.72 3gvdK1 SER 224 H -0.08 0.23 -0.30 -0.55 8.46 7.76 3gvdK1 SER 224 HA -0.07 0.25 0.66 -0.75 4.49 4.56 3gvdK1 SER 224 HB2 -0.11 0.03 0.05 -0.04 3.95 3.88 3gvdK1 SER 224 HB3 -0.10 -0.05 -0.06 -0.04 3.93 3.67 3gvdK1 VAL 225 H -0.04 0.48 0.33 -0.55 8.24 8.47 3gvdK1 VAL 225 HA -0.02 0.30 1.06 -0.75 4.13 4.71 3gvdK1 VAL 225 HB -0.02 -0.15 0.27 -0.04 2.12 2.18 3gvdK1 VAL 225 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 3gvdK1 VAL 225 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 3gvdK1 VAL 226 H -0.03 0.74 0.29 -0.55 8.24 8.69 3gvdK1 VAL 226 HA -0.03 0.04 0.88 -0.75 4.13 4.27 3gvdK1 VAL 226 HB -0.03 -0.03 0.13 -0.04 2.12 2.15 3gvdK1 VAL 226 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.79 3gvdK1 VAL 226 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.75 3gvdK1 LEU 227 H -0.02 0.07 0.22 -0.55 8.37 8.10 3gvdK1 LEU 227 HA -0.02 0.33 0.99 -0.75 4.35 4.89 3gvdK1 LEU 227 HB2 -0.01 -0.01 0.02 -0.04 1.64 1.59 3gvdK1 LEU 227 HB3 -0.02 0.00 0.05 -0.04 1.64 1.64 3gvdK1 LEU 227 HG -0.02 -0.04 -0.34 -0.04 1.64 1.20 3gvdK1 LEU 227 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.82 3gvdK1 LEU 227 HD23 -0.02 0.04 -0.13 -0.04 0.89 0.74 3gvdK1 GLN 228 H -0.02 0.02 0.13 -0.55 8.47 8.05 3gvdK1 GLN 228 HA -0.01 0.20 0.83 -0.75 4.36 4.62 3gvdK1 GLN 228 HB2 -0.01 0.01 0.04 -0.04 2.15 2.15 3gvdK1 GLN 228 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 3gvdK1 GLN 228 HG2 -0.01 0.02 0.03 -0.04 2.40 2.40 3gvdK1 GLN 228 HG3 -0.01 -0.04 -0.22 -0.04 2.39 2.08 3gvdK1 GLN 228 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.91 3gvdK1 GLN 228 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 3gvdK1 SER 229 H -0.01 0.08 0.09 -0.55 8.46 8.08 3gvdK1 SER 229 HA -0.02 0.10 0.35 -0.75 4.49 4.18 3gvdK1 SER 229 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.96 3gvdK1 SER 229 HB3 -0.01 0.13 0.05 -0.04 3.93 4.06 3gvdK1 VAL 230 H -0.02 0.38 0.31 -0.55 8.24 8.36 3gvdK1 VAL 230 HA -0.01 0.19 0.89 -0.75 4.13 4.44 3gvdK1 VAL 230 HB -0.03 -0.08 0.15 -0.04 2.12 2.12 3gvdK1 VAL 230 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.70 3gvdK1 VAL 230 HG23 -0.03 0.02 -0.13 -0.04 0.95 0.78 3gvdK1 PRO 231 HA -0.01 -0.02 0.35 -0.51 4.44 4.25 3gvdK1 PRO 231 HB2 0.01 0.16 -0.08 -0.04 2.28 2.33 3gvdK1 PRO 231 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 3gvdK1 PRO 231 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 3gvdK1 PRO 231 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 3gvdK1 PRO 231 HD2 -0.00 0.09 0.12 -0.04 3.68 3.85 3gvdK1 PRO 231 HD3 -0.01 0.24 0.27 -0.04 3.65 4.11 3gvdK1 ALA 232 H -0.01 0.03 0.13 -0.55 8.40 8.01 3gvdK1 ALA 232 HA -0.11 -0.01 0.06 -0.75 4.34 3.53 3gvdK1 ALA 232 HB3 -0.08 0.00 0.11 -0.04 1.41 1.40 3gvdK1 HIS 233 H -0.27 0.45 -0.11 -0.55 8.41 7.94 3gvdK1 HIS 233 HA 0.01 0.28 0.07 -0.75 4.63 4.23 3gvdK1 HIS 233 HB2 0.01 0.05 -0.15 -0.04 3.26 3.13 3gvdK1 HIS 233 HB3 0.01 -0.03 0.17 -0.04 3.20 3.30 3gvdK1 HIS 233 HD2 0.01 0.15 0.13 -0.04 6.97 7.21 3gvdK1 HIS 233 HE1 0.01 -0.11 -0.04 -0.04 7.75 7.56 3gvdK1 THR 234 H 0.02 0.18 -0.17 -0.55 8.28 7.75 3gvdK1 THR 234 HA 0.05 0.25 1.12 -0.75 4.39 5.05 3gvdK1 THR 234 HB 0.02 0.02 0.21 -0.04 4.32 4.52 3gvdK1 THR 234 HG23 0.03 0.03 -0.14 -0.04 1.22 1.10 3gvdK1 THR 235 H 0.03 0.71 0.08 -0.55 8.28 8.55 3gvdK1 THR 235 HA 0.01 0.25 1.01 -0.75 4.39 4.91 3gvdK1 THR 235 HB 0.05 -0.16 -0.20 -0.04 4.32 3.97 3gvdK1 THR 235 HG23 0.05 0.00 -0.21 -0.04 1.22 1.02 3gvdK1 ALA 236 H -0.05 0.72 0.31 -0.55 8.40 8.83 3gvdK1 ALA 236 HA -0.04 0.22 0.98 -0.75 4.34 4.74 3gvdK1 ALA 236 HB3 -0.04 -0.00 -0.08 -0.04 1.41 1.24 3gvdK1 ALA 237 H -0.08 0.52 0.31 -0.55 8.40 8.60 3gvdK1 ALA 237 HA -0.29 0.15 0.71 -0.75 4.34 4.16 3gvdK1 ALA 237 HB3 -0.61 0.01 0.01 -0.04 1.41 0.77 3gvdK1 GLY 238 H -0.14 0.22 0.09 -0.55 8.43 8.05 3gvdK1 GLY 238 HA2 0.01 0.03 0.23 -0.51 4.01 3.76 3gvdK1 GLY 238 HA3 -0.01 0.27 0.80 -0.51 4.01 4.56 3gvdK1 VAL 239 H 0.00 0.22 -0.01 -0.55 8.24 7.91 3gvdK1 VAL 239 HA -0.01 0.01 0.70 -0.75 4.13 4.08 3gvdK1 VAL 239 HB 0.01 -0.02 0.19 -0.04 2.12 2.25 3gvdK1 VAL 239 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 3gvdK1 VAL 239 HG23 -0.00 -0.02 -0.13 -0.04 0.95 0.76 3gvdK1 PRO 240 HA -0.02 0.12 0.38 -0.51 4.44 4.41 3gvdK1 PRO 240 HB2 -0.01 0.11 -0.06 -0.04 2.28 2.27 3gvdK1 PRO 240 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 3gvdK1 PRO 240 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 3gvdK1 PRO 240 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 3gvdK1 PRO 240 HD2 -0.00 0.05 0.17 -0.04 3.68 3.86 3gvdK1 PRO 240 HD3 -0.00 0.13 0.43 -0.04 3.65 4.17 3gvdK1 ALA 241 H -0.03 0.70 0.17 -0.55 8.40 8.69 3gvdK1 ALA 241 HA -0.04 0.02 -0.19 -0.75 4.34 3.38 3gvdK1 ALA 241 HB3 -0.05 -0.04 -0.22 -0.04 1.41 1.06 3gvdK1 ARG 242 H -0.03 0.73 0.30 -0.55 8.46 8.91 3gvdK1 ARG 242 HA -0.01 0.11 0.72 -0.75 4.34 4.41 3gvdK1 ARG 242 HB2 0.00 0.02 0.07 -0.04 1.90 1.95 3gvdK1 ARG 242 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 3gvdK1 ARG 242 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 3gvdK1 ARG 242 HG3 -0.00 0.13 -0.44 -0.04 1.67 1.31 3gvdK1 ARG 242 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 3gvdK1 ARG 242 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.15 3gvdK1 ILE 243 H -0.00 0.12 0.15 -0.55 8.25 7.97 3gvdK1 ILE 243 HA -0.00 0.20 0.76 -0.75 4.18 4.39 3gvdK1 ILE 243 HB 0.01 -0.03 0.23 -0.04 1.89 2.05 3gvdK1 ILE 243 HG12 -0.00 0.05 0.05 -0.04 1.49 1.55 3gvdK1 ILE 243 HG13 -0.00 -0.07 0.11 -0.04 1.21 1.21 3gvdK1 ILE 243 HG23 0.01 0.01 0.02 -0.04 0.93 0.94 3gvdK1 ILE 243 HD13 0.00 0.01 0.07 -0.04 0.88 0.92 3gvdK1 VAL 244 H 0.02 0.41 0.38 -0.55 8.24 8.49 3gvdK1 VAL 244 HA 0.03 0.19 0.87 -0.75 4.13 4.48 3gvdK1 VAL 244 HB 0.09 0.02 0.11 -0.04 2.12 2.30 3gvdK1 VAL 244 HG13 0.06 0.04 -0.04 -0.04 0.97 0.98 3gvdK1 VAL 244 HG23 0.09 -0.02 -0.16 -0.04 0.95 0.81 3gvdK1 GLY 245 H 0.03 0.24 0.17 -0.55 8.43 8.32 3gvdK1 GLY 245 HA2 0.03 0.06 0.28 -0.51 4.01 3.88 3gvdK1 GLY 245 HA3 0.04 0.10 0.65 -0.51 4.01 4.30 3gvdK1 LYS 246 H 0.04 0.31 0.13 -0.55 8.42 8.35 3gvdK1 LYS 246 HA 0.04 0.25 0.82 -0.75 4.32 4.68 3gvdK1 LYS 246 HB2 0.03 -0.11 -0.14 -0.04 1.87 1.61 3gvdK1 LYS 246 HB3 0.03 -0.01 0.01 -0.04 1.79 1.77 3gvdK1 LYS 246 HG2 0.02 -0.08 -0.03 -0.04 1.46 1.32 3gvdK1 LYS 246 HG3 0.04 0.20 0.06 -0.04 1.46 1.72 3gvdK1 LYS 246 HD2 0.04 0.17 0.10 -0.04 1.69 1.97 3gvdK1 LYS 246 HD3 0.02 -0.12 -0.05 -0.04 1.68 1.49 3gvdK1 LYS 246 HE2 0.02 -0.04 0.00 -0.04 2.99 2.93 3gvdK1 LYS 246 HE3 0.01 -0.10 -0.01 -0.04 2.99 2.85 3gvdK1 PRO 247 HA 0.06 0.01 0.35 -0.51 4.44 4.35 3gvdK1 PRO 247 HB2 0.07 0.22 0.04 -0.04 2.28 2.56 3gvdK1 PRO 247 HB3 0.05 -0.06 0.07 -0.04 2.02 2.04 3gvdK1 PRO 247 HG2 0.07 0.37 0.04 -0.04 2.03 2.46 3gvdK1 PRO 247 HG3 0.04 -0.05 -0.20 -0.04 2.03 1.78 3gvdK1 PRO 247 HD2 0.08 0.24 0.04 -0.04 3.68 4.00 3gvdK1 PRO 247 HD3 0.06 0.02 -0.18 -0.04 3.65 3.50 3gvdK1 GLU 248 H 0.05 0.10 0.15 -0.55 8.60 8.36 3gvdK1 GLU 248 HA 0.03 0.10 0.35 -0.75 4.29 4.01 3gvdK1 GLU 248 HB2 0.05 -0.05 0.10 -0.04 2.09 2.14 3gvdK1 GLU 248 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 3gvdK1 GLU 248 HG2 0.02 0.05 0.06 -0.04 2.34 2.42 3gvdK1 GLU 248 HG3 0.05 -0.00 0.06 -0.04 2.34 2.41 3gvdK1 SER 249 H 0.05 0.10 -0.41 -0.55 8.46 7.66 3gvdK1 SER 249 HA 0.02 0.19 0.41 -0.75 4.49 4.36 3gvdK1 SER 249 HB2 0.02 -0.12 0.13 -0.04 3.95 3.94 3gvdK1 SER 249 HB3 0.02 0.13 -0.26 -0.04 3.93 3.79 3gvdK1 ASP 250 H 0.03 0.11 0.10 -0.55 8.40 8.09 3gvdK1 ASP 250 HA 0.10 0.15 0.28 -0.75 4.63 4.41 3gvdK1 ASP 250 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 3gvdK1 ASP 250 HB3 0.06 -0.01 -0.03 -0.04 2.70 2.68 3gvdK1 LYS 251 H 0.05 0.03 -0.16 -0.55 8.42 7.79 3gvdK1 LYS 251 HA 0.04 0.35 0.86 -0.75 4.32 4.82 3gvdK1 LYS 251 HB2 0.03 -0.05 0.16 -0.04 1.87 1.96 3gvdK1 LYS 251 HB3 0.02 -0.03 0.19 -0.04 1.79 1.93 3gvdK1 LYS 251 HG2 0.03 0.05 0.06 -0.04 1.46 1.57 3gvdK1 LYS 251 HG3 0.07 -0.00 -0.48 -0.04 1.46 1.00 3gvdK1 LYS 251 HD2 0.04 -0.00 -0.06 -0.04 1.69 1.63 3gvdK1 LYS 251 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 3gvdK1 LYS 251 HE2 0.02 0.02 0.05 -0.04 2.99 3.04 3gvdK1 LYS 251 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 3gvdK1 PRO 252 HA 0.03 -0.06 0.37 -0.51 4.44 4.27 3gvdK1 PRO 252 HB2 0.02 -0.00 0.07 -0.04 2.28 2.32 3gvdK1 PRO 252 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 3gvdK1 PRO 252 HG2 0.02 0.16 -0.30 -0.04 2.03 1.87 3gvdK1 PRO 252 HG3 0.05 -0.03 0.02 -0.04 2.03 2.02 3gvdK1 PRO 252 HD2 0.02 0.35 0.27 -0.04 3.68 4.28 3gvdK1 PRO 252 HD3 0.07 0.28 -0.14 -0.04 3.65 3.81 3gvdK1 SER 253 H 0.01 0.46 -0.45 -0.55 8.46 7.93 3gvdK1 SER 253 HA 0.01 0.03 0.19 -0.75 4.49 3.96 3gvdK1 SER 253 HB2 0.00 -0.07 -0.34 -0.04 3.95 3.50 3gvdK1 SER 253 HB3 -0.00 0.05 -0.40 -0.04 3.93 3.54 3gvdK1 LEU 254 H 0.02 0.41 -0.26 -0.55 8.37 7.99 3gvdK1 LEU 254 HA 0.01 0.12 0.50 -0.75 4.35 4.22 3gvdK1 LEU 254 HB2 0.02 0.02 -0.03 -0.04 1.64 1.61 3gvdK1 LEU 254 HB3 0.01 -0.00 0.06 -0.04 1.64 1.67 3gvdK1 LEU 254 HG 0.02 0.02 0.06 -0.04 1.64 1.71 3gvdK1 LEU 254 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 3gvdK1 LEU 254 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.73 3gvdK1 ASP 255 H 0.02 0.26 -0.43 -0.55 8.40 7.70 3gvdK1 ASP 255 HA 0.02 0.15 0.46 -0.75 4.63 4.51 3gvdK1 ASP 255 HB2 0.03 -0.03 -0.06 -0.04 2.71 2.61 3gvdK1 ASP 255 HB3 0.03 0.02 0.14 -0.04 2.70 2.85 3gvdK1 MET 256 H 0.02 0.49 0.06 -0.55 8.47 8.49 3gvdK1 MET 256 HA 0.02 0.01 0.21 -0.75 4.52 4.00 3gvdK1 MET 256 HB2 0.01 0.22 -0.01 -0.04 2.15 2.33 3gvdK1 MET 256 HB3 0.01 -0.12 0.15 -0.04 2.03 2.03 3gvdK1 MET 256 HG2 0.00 0.08 -0.37 -0.04 2.63 2.30 3gvdK1 MET 256 HG3 -0.00 0.01 -0.09 -0.04 2.56 2.43 3gvdK1 MET 256 HE3 0.01 -0.03 -0.12 -0.04 2.10 1.92 3gvdK1 ASP 257 H 0.04 0.05 -0.27 -0.55 8.40 7.67 3gvdK1 ASP 257 HA 0.05 0.09 0.64 -0.75 4.63 4.66 3gvdK1 ASP 257 HB2 0.07 0.08 0.02 -0.04 2.71 2.83 3gvdK1 ASP 257 HB3 0.07 -0.04 0.12 -0.04 2.70 2.81 3gvdK1 GLN 258 H -0.05 0.16 0.16 -0.55 8.47 8.19 3gvdK1 GLN 258 HA 0.05 0.20 0.49 -0.75 4.36 4.36 3gvdK1 GLN 258 HB2 -0.14 -0.00 0.07 -0.04 2.15 2.04 3gvdK1 GLN 258 HB3 -0.00 -0.06 0.13 -0.04 2.02 2.05 3gvdK1 GLN 258 HG2 -0.01 0.22 -0.04 -0.04 2.40 2.53 3gvdK1 GLN 258 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 3gvdK1 GLN 258 HE21 0.02 -0.01 -0.14 -0.04 6.97 6.81 3gvdK1 GLN 258 HE22 0.02 0.09 -0.08 -0.04 7.69 7.68 3gvdK1 HIS 259 H 0.09 0.02 -0.24 -0.55 8.41 7.74 3gvdK1 HIS 259 HA -0.07 0.04 0.33 -0.75 4.63 4.18 3gvdK1 HIS 259 HB2 0.02 0.01 0.01 -0.04 3.26 3.27 3gvdK1 HIS 259 HB3 -0.02 0.02 -0.01 -0.04 3.20 3.14 3gvdK1 HIS 259 HD2 -0.08 0.00 0.00 -0.04 6.97 6.86 3gvdK1 HIS 259 HE1 -0.01 0.04 0.01 -0.04 7.75 7.75 3gvdK1 PHE 260 H -0.24 0.07 0.06 -0.55 8.34 7.68 3gvdK1 PHE 260 HA 0.05 0.12 -0.00 -0.75 4.62 4.04 3gvdK1 PHE 260 HB2 0.03 -0.02 -0.01 -0.04 3.15 3.10 3gvdK1 PHE 260 HB3 0.03 0.16 -0.00 -0.04 3.06 3.21 3gvdK1 PHE 260 HD2 0.01 0.10 -0.18 -0.04 7.28 7.18 3gvdK1 PHE 260 HE2 -0.00 -0.03 0.01 -0.04 7.38 7.32 3gvdK1 PHE 260 HZ 0.00 0.09 -0.02 -0.04 7.32 7.34