============================================================================= 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. TYR 28 0.840 -36.123 42.317 24.957 -99.200 -91.000 TRP 33 1.040 -41.104 52.996 14.850 -99.200 -91.000 TRP6 33 1.020 -43.070 51.720 14.608 -99.200 -91.000 TYR 34 0.840 -37.259 52.088 7.543 -99.200 -91.000 TYR 47 0.840 -31.153 56.900 13.756 -99.200 -91.000 PHE 60 1.000 -43.197 62.525 11.604 -99.200 -91.000 TRP 65 1.040 -42.786 49.516 30.057 -99.200 -91.000 TRP6 65 1.020 -41.249 50.508 31.544 -99.200 -91.000 TYR 69 0.840 -38.920 48.756 20.400 -99.200 -91.000 PHE 81 1.000 -53.806 62.198 7.093 -99.200 -91.000 TYR 84 0.840 -46.355 56.910 9.291 -99.200 -91.000 TYR 85 0.840 -44.531 49.535 5.098 -99.200 -91.000 TYR 89 0.840 -30.837 42.252 14.151 -99.200 -91.000 PHE 91 1.000 -36.458 38.465 10.366 -99.200 -91.000 PHE 92 1.000 -38.307 46.034 6.265 -99.200 -91.000 PHE 112 1.000 -78.598 43.946 7.676 -99.200 -91.000 PHE 114 1.000 -76.388 38.463 3.826 -99.200 -91.000 PHE 135 1.000 -68.700 50.175 10.212 -99.200 -91.000 TYR 136 0.840 -67.094 58.604 12.280 -99.200 -91.000 TRP 144 1.040 -66.465 35.280 11.420 -99.200 -91.000 TRP6 144 1.020 -68.610 34.832 10.545 -99.200 -91.000 TYR 169 0.840 -64.961 54.647 7.685 -99.200 -91.000 TYR 182 0.840 -72.147 25.296 7.176 -99.200 -91.000 HIS 185 0.900 -67.828 22.523 14.085 -99.200 -91.000 TYR 188 0.840 -71.451 27.248 11.418 -99.200 -91.000 HIS 194 0.900 -69.099 51.236 15.642 -99.200 -91.000 PHE 205 1.000 -75.670 30.640 10.129 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ngbK1 GLU 1 HA 0.02 -0.03 0.17 -0.75 4.29 3.69 3ngbK1 GLU 1 HB2 -0.00 -0.01 -0.01 -0.04 2.09 2.02 3ngbK1 GLU 1 HB3 0.00 0.01 -0.01 -0.04 1.99 1.96 3ngbK1 GLU 1 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 3ngbK1 GLU 1 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 3ngbK1 ILE 2 H -0.01 0.16 0.08 -0.55 8.25 7.93 3ngbK1 ILE 2 HA -0.09 -0.01 0.32 -0.75 4.18 3.65 3ngbK1 ILE 2 HB -0.24 -0.19 0.25 -0.04 1.89 1.67 3ngbK1 ILE 2 HG12 0.01 0.06 -0.55 -0.04 1.49 0.97 3ngbK1 ILE 2 HG13 -0.04 -0.24 0.06 -0.04 1.21 0.95 3ngbK1 ILE 2 HG23 0.03 0.02 0.07 -0.04 0.93 1.01 3ngbK1 ILE 2 HD13 0.10 0.05 0.08 -0.04 0.88 1.06 3ngbK1 VAL 3 H -0.23 0.03 0.21 -0.55 8.24 7.71 3ngbK1 VAL 3 HA -0.10 0.25 0.89 -0.75 4.13 4.41 3ngbK1 VAL 3 HB -0.14 -0.15 0.17 -0.04 2.12 1.96 3ngbK1 VAL 3 HG13 -0.25 0.01 -0.06 -0.04 0.97 0.63 3ngbK1 VAL 3 HG23 -0.31 0.00 -0.04 -0.04 0.95 0.56 3ngbK1 LEU 4 H -0.06 0.08 0.07 -0.55 8.37 7.90 3ngbK1 LEU 4 HA -0.04 0.34 1.00 -0.75 4.35 4.90 3ngbK1 LEU 4 HB2 0.01 0.07 -0.06 -0.04 1.64 1.63 3ngbK1 LEU 4 HB3 -0.03 -0.02 -0.22 -0.04 1.64 1.33 3ngbK1 LEU 4 HG -0.05 -0.15 -0.22 -0.04 1.64 1.18 3ngbK1 LEU 4 HD13 -0.04 -0.02 -0.42 -0.04 0.93 0.41 3ngbK1 LEU 4 HD23 -0.11 0.02 -0.21 -0.04 0.89 0.55 3ngbK1 THR 5 H 0.01 0.70 0.25 -0.55 8.28 8.69 3ngbK1 THR 5 HA 0.04 0.16 0.98 -0.75 4.39 4.82 3ngbK1 THR 5 HB 0.04 -0.06 0.18 -0.04 4.32 4.44 3ngbK1 THR 5 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.08 3ngbK1 GLN 6 H 0.08 0.17 0.20 -0.55 8.47 8.37 3ngbK1 GLN 6 HA 0.15 0.23 1.03 -0.75 4.36 5.01 3ngbK1 GLN 6 HB2 0.12 -0.09 0.03 -0.04 2.15 2.17 3ngbK1 GLN 6 HB3 0.13 -0.17 0.20 -0.04 2.02 2.14 3ngbK1 GLN 6 HG2 0.18 0.18 -0.32 -0.04 2.40 2.40 3ngbK1 GLN 6 HG3 0.33 0.23 0.00 -0.04 2.39 2.91 3ngbK1 GLN 6 HE21 0.25 0.46 0.07 -0.04 6.97 7.71 3ngbK1 GLN 6 HE22 0.25 0.09 -0.28 -0.04 7.69 7.72 3ngbK1 SER 7 H 0.14 0.56 0.29 -0.55 8.46 8.90 3ngbK1 SER 7 HA 0.07 0.13 0.64 -0.75 4.49 4.57 3ngbK1 SER 7 HB2 0.05 -0.06 0.07 -0.04 3.95 3.97 3ngbK1 SER 7 HB3 0.06 0.03 -0.22 -0.04 3.93 3.77 3ngbK1 PRO 8 HA 0.04 0.06 0.39 -0.51 4.44 4.42 3ngbK1 PRO 8 HB2 0.01 0.12 0.01 -0.04 2.28 2.38 3ngbK1 PRO 8 HB3 0.01 -0.00 0.20 -0.04 2.02 2.18 3ngbK1 PRO 8 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 3ngbK1 PRO 8 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 3ngbK1 PRO 8 HD2 -0.00 0.03 0.18 -0.04 3.68 3.85 3ngbK1 PRO 8 HD3 0.00 0.23 0.58 -0.04 3.65 4.42 3ngbK1 GLY 9 H 0.03 0.08 0.22 -0.55 8.43 8.21 3ngbK1 GLY 9 HA2 0.06 0.36 0.76 -0.51 4.01 4.68 3ngbK1 GLY 9 HA3 0.04 -0.01 0.38 -0.51 4.01 3.92 3ngbK1 THR 10 H 0.02 0.10 0.13 -0.55 8.28 7.98 3ngbK1 THR 10 HA 0.03 0.24 0.86 -0.75 4.39 4.77 3ngbK1 THR 10 HB -0.01 -0.07 0.01 -0.04 4.32 4.21 3ngbK1 THR 10 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 3ngbK1 LEU 11 H 0.03 0.81 0.25 -0.55 8.37 8.92 3ngbK1 LEU 11 HA -0.01 0.11 0.86 -0.75 4.35 4.55 3ngbK1 LEU 11 HB2 -0.01 0.03 -0.31 -0.04 1.64 1.30 3ngbK1 LEU 11 HB3 0.01 -0.09 0.06 -0.04 1.64 1.58 3ngbK1 LEU 11 HG -0.03 0.00 -0.10 -0.04 1.64 1.47 3ngbK1 LEU 11 HD13 -0.03 0.03 0.04 -0.04 0.93 0.92 3ngbK1 LEU 11 HD23 -0.09 -0.03 -0.11 -0.04 0.89 0.62 3ngbK1 SER 12 H -0.03 0.16 0.08 -0.55 8.46 8.12 3ngbK1 SER 12 HA 0.06 0.31 0.87 -0.75 4.49 4.98 3ngbK1 SER 12 HB2 -0.06 -0.09 0.18 -0.04 3.95 3.94 3ngbK1 SER 12 HB3 0.05 0.07 0.01 -0.04 3.93 4.01 3ngbK1 LEU 13 H 0.16 0.66 0.23 -0.55 8.37 8.88 3ngbK1 LEU 13 HA 0.08 0.16 0.85 -0.75 4.35 4.68 3ngbK1 LEU 13 HB2 0.15 -0.00 -0.19 -0.04 1.64 1.55 3ngbK1 LEU 13 HB3 0.06 -0.04 -0.02 -0.04 1.64 1.60 3ngbK1 LEU 13 HG 0.03 -0.12 -0.74 -0.04 1.64 0.76 3ngbK1 LEU 13 HD13 -0.06 -0.01 -0.26 -0.04 0.93 0.56 3ngbK1 LEU 13 HD23 -0.01 0.06 -0.02 -0.04 0.89 0.88 3ngbK1 SER 14 H 0.10 0.14 0.17 -0.55 8.46 8.31 3ngbK1 SER 14 HA 0.14 0.12 0.93 -0.75 4.49 4.93 3ngbK1 SER 14 HB2 0.07 -0.05 0.03 -0.04 3.95 3.96 3ngbK1 SER 14 HB3 0.07 0.06 0.04 -0.04 3.93 4.07 3ngbK1 PRO 15 HA 0.17 0.09 0.28 -0.51 4.44 4.47 3ngbK1 PRO 15 HB2 0.09 0.03 0.21 -0.04 2.28 2.56 3ngbK1 PRO 15 HB3 0.15 -0.01 0.04 -0.04 2.02 2.16 3ngbK1 PRO 15 HG2 0.08 0.04 0.08 -0.04 2.03 2.18 3ngbK1 PRO 15 HG3 0.23 0.03 0.01 -0.04 2.03 2.25 3ngbK1 PRO 15 HD2 0.08 0.12 0.17 -0.04 3.68 4.01 3ngbK1 PRO 15 HD3 0.11 0.10 0.21 -0.04 3.65 4.03 3ngbK1 GLY 16 H 0.01 0.11 0.33 -0.55 8.43 8.33 3ngbK1 GLY 16 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 3ngbK1 GLY 16 HA3 0.01 0.10 0.66 -0.51 4.01 4.27 3ngbK1 GLU 17 H 0.01 0.45 0.18 -0.55 8.60 8.70 3ngbK1 GLU 17 HA -0.03 0.12 0.45 -0.75 4.29 4.08 3ngbK1 GLU 17 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.06 3ngbK1 GLU 17 HB3 -0.02 -0.02 0.19 -0.04 1.99 2.10 3ngbK1 GLU 17 HG2 0.01 0.05 0.04 -0.04 2.34 2.41 3ngbK1 GLU 17 HG3 0.03 0.07 0.11 -0.04 2.34 2.51 3ngbK1 THR 18 H -0.06 0.16 0.15 -0.55 8.28 7.98 3ngbK1 THR 18 HA -0.13 0.32 0.97 -0.75 4.39 4.79 3ngbK1 THR 18 HB -0.11 0.04 -0.12 -0.04 4.32 4.08 3ngbK1 THR 18 HG23 -0.08 0.02 -0.12 -0.04 1.22 1.00 3ngbK1 ALA 19 H -0.19 0.25 0.17 -0.55 8.40 8.08 3ngbK1 ALA 19 HA -0.12 0.12 0.71 -0.75 4.34 4.29 3ngbK1 ALA 19 HB3 -0.23 -0.01 0.01 -0.04 1.41 1.14 3ngbK1 ILE 20 H -0.12 0.18 0.10 -0.55 8.25 7.87 3ngbK1 ILE 20 HA -0.18 0.37 1.10 -0.75 4.18 4.71 3ngbK1 ILE 20 HB -0.08 -0.04 0.14 -0.04 1.89 1.88 3ngbK1 ILE 20 HG12 -0.12 0.06 -0.20 -0.04 1.49 1.20 3ngbK1 ILE 20 HG13 -0.10 -0.03 -0.55 -0.04 1.21 0.49 3ngbK1 ILE 20 HG23 -0.08 -0.00 -0.16 -0.04 0.93 0.65 3ngbK1 ILE 20 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 3ngbK1 ILE 21 H -0.27 0.52 0.24 -0.55 8.25 8.20 3ngbK1 ILE 21 HA -0.05 0.23 1.08 -0.75 4.18 4.68 3ngbK1 ILE 21 HB -0.09 -0.01 -0.06 -0.04 1.89 1.69 3ngbK1 ILE 21 HG12 0.05 -0.01 -0.56 -0.04 1.49 0.92 3ngbK1 ILE 21 HG13 0.13 0.14 -0.13 -0.04 1.21 1.30 3ngbK1 ILE 21 HG23 -0.39 -0.04 -0.05 -0.04 0.93 0.42 3ngbK1 ILE 21 HD13 0.26 -0.04 -0.19 -0.04 0.88 0.86 3ngbK1 SER 22 H 0.09 0.85 0.46 -0.55 8.46 9.31 3ngbK1 SER 22 HA 0.22 0.23 1.10 -0.75 4.49 5.28 3ngbK1 SER 22 HB2 0.16 -0.01 0.15 -0.04 3.95 4.21 3ngbK1 SER 22 HB3 0.08 -0.05 -0.04 -0.04 3.93 3.87 3ngbK1 CYS 23 H 0.36 0.46 0.22 -0.55 8.50 8.98 3ngbK1 CYS 23 HA 0.18 0.19 0.83 -0.75 4.58 5.03 3ngbK1 CYS 23 HB2 0.30 0.02 -0.33 -0.04 2.97 2.93 3ngbK1 CYS 23 HB3 0.11 -0.03 0.02 -0.04 2.97 3.03 3ngbK1 ARG 24 H 0.10 0.64 0.32 -0.55 8.46 8.96 3ngbK1 ARG 24 HA 0.13 0.23 0.85 -0.75 4.34 4.80 3ngbK1 ARG 24 HB2 0.07 -0.04 0.07 -0.04 1.90 1.96 3ngbK1 ARG 24 HB3 0.05 0.01 0.20 -0.04 1.80 2.02 3ngbK1 ARG 24 HG2 0.01 0.01 -0.40 -0.04 1.67 1.24 3ngbK1 ARG 24 HG3 0.03 0.01 -0.10 -0.04 1.67 1.56 3ngbK1 ARG 24 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 3ngbK1 ARG 24 HD3 0.01 0.00 -0.09 -0.04 3.22 3.10 3ngbK1 THR 25 H 0.05 0.62 0.33 -0.55 8.28 8.73 3ngbK1 THR 25 HA -0.05 0.26 1.10 -0.75 4.39 4.94 3ngbK1 THR 25 HB -0.08 -0.06 -0.16 -0.04 4.32 3.98 3ngbK1 THR 25 HG23 0.07 0.08 0.11 -0.04 1.22 1.44 3ngbK1 SER 26 H -0.09 0.31 0.23 -0.55 8.46 8.37 3ngbK1 SER 26 HA -0.11 0.06 0.51 -0.75 4.49 4.20 3ngbK1 SER 26 HB2 -0.06 -0.02 0.05 -0.04 3.95 3.88 3ngbK1 SER 26 HB3 -0.07 0.07 0.16 -0.04 3.93 4.06 3ngbK1 GLN 27 H -0.09 -0.02 -0.00 -0.55 8.47 7.81 3ngbK1 GLN 27 HA -0.06 0.15 0.60 -0.75 4.36 4.30 3ngbK1 GLN 27 HB2 0.02 -0.04 -0.02 -0.04 2.15 2.06 3ngbK1 GLN 27 HB3 0.08 -0.01 -0.03 -0.04 2.02 2.03 3ngbK1 GLN 27 HG2 0.02 0.06 -0.01 -0.04 2.40 2.43 3ngbK1 GLN 27 HG3 -0.02 -0.03 -0.02 -0.04 2.39 2.28 3ngbK1 GLN 27 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 3ngbK1 GLN 27 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 3ngbK1 TYR 28 H 0.20 0.15 0.07 -0.55 8.29 8.16 3ngbK1 TYR 28 HA 0.09 0.23 0.90 -0.75 4.56 5.02 3ngbK1 TYR 28 HB2 0.03 -0.05 0.18 -0.04 3.06 3.18 3ngbK1 TYR 28 HB3 0.04 0.03 0.03 -0.04 2.98 3.04 3ngbK1 TYR 28 HD2 0.01 -0.02 -0.02 -0.04 7.15 7.07 3ngbK1 TYR 28 HE2 -0.05 -0.05 -0.15 -0.04 6.85 6.56 3ngbK1 GLY 29 H 0.08 0.23 -0.00 -0.55 8.43 8.19 3ngbK1 GLY 29 HA2 0.05 0.21 0.76 -0.51 4.01 4.53 3ngbK1 GLY 29 HA3 -0.05 -0.05 0.22 -0.51 4.01 3.62 3ngbK1 SER 30 H -0.28 0.12 0.07 -0.55 8.46 7.83 3ngbK1 SER 30 HA -0.05 0.20 0.72 -0.75 4.49 4.61 3ngbK1 SER 30 HB2 -0.19 -0.04 0.24 -0.04 3.95 3.93 3ngbK1 SER 30 HB3 -0.05 -0.03 0.14 -0.04 3.93 3.95 3ngbK1 LEU 33 H -0.20 0.32 0.00 -0.55 8.37 7.94 3ngbK1 LEU 33 HA -0.36 0.33 0.68 -0.75 4.35 4.25 3ngbK1 LEU 33 HB2 -0.72 -0.03 -0.00 -0.04 1.64 0.84 3ngbK1 LEU 33 HB3 -0.96 -0.02 0.05 -0.04 1.64 0.67 3ngbK1 LEU 33 HG -0.67 0.06 0.05 -0.04 1.64 1.04 3ngbK1 LEU 33 HD13 -0.75 -0.01 -0.13 -0.04 0.93 0.00 3ngbK1 LEU 33 HD23 -0.86 -0.01 -0.31 -0.04 0.89 -0.33 3ngbK1 ALA 34 H -0.41 0.63 0.46 -0.55 8.40 8.54 3ngbK1 ALA 34 HA -0.14 0.13 0.87 -0.75 4.34 4.45 3ngbK1 ALA 34 HB3 -0.19 -0.01 0.11 -0.04 1.41 1.28 3ngbK1 TRP 35 H -0.05 0.72 0.42 -0.55 7.97 8.51 3ngbK1 TRP 35 HA 0.02 0.33 1.15 -0.75 4.62 5.37 3ngbK1 TRP 35 HB2 -0.01 -0.13 0.09 -0.04 3.23 3.13 3ngbK1 TRP 35 HB3 0.10 0.05 -0.04 -0.04 3.23 3.30 3ngbK1 TRP 35 HD1 0.00 -0.01 -0.25 -0.04 7.22 6.92 3ngbK1 TRP 35 HE1 0.08 0.07 -0.22 -0.04 10.20 10.09 3ngbK1 TRP 35 HE3 0.16 0.06 -0.29 -0.04 7.59 7.48 3ngbK1 TRP 35 HZ2 0.11 -0.02 -0.36 -0.04 7.44 7.12 3ngbK1 TRP 35 HZ3 0.10 -0.01 -0.34 -0.04 7.13 6.84 3ngbK1 TRP 35 HH2 0.07 0.04 -0.62 -0.04 7.19 6.64 3ngbK1 TYR 36 H 0.49 0.70 0.38 -0.55 8.29 9.31 3ngbK1 TYR 36 HA 0.15 0.32 1.10 -0.75 4.56 5.38 3ngbK1 TYR 36 HB2 0.31 -0.04 0.01 -0.04 3.06 3.30 3ngbK1 TYR 36 HB3 0.17 -0.03 -0.05 -0.04 2.98 3.02 3ngbK1 TYR 36 HD2 0.12 0.02 -0.41 -0.04 7.15 6.84 3ngbK1 TYR 36 HE2 -0.04 -0.01 -0.19 -0.04 6.85 6.57 3ngbK1 GLN 37 H 0.13 0.56 0.35 -0.55 8.47 8.97 3ngbK1 GLN 37 HA -0.42 0.21 0.92 -0.75 4.36 4.32 3ngbK1 GLN 37 HB2 -0.32 -0.01 -0.11 -0.04 2.15 1.67 3ngbK1 GLN 37 HB3 -0.11 0.02 0.06 -0.04 2.02 1.94 3ngbK1 GLN 37 HG2 -0.17 -0.05 -0.45 -0.04 2.40 1.69 3ngbK1 GLN 37 HG3 -0.65 0.03 -0.21 -0.04 2.39 1.52 3ngbK1 GLN 37 HE21 0.14 -0.04 -0.07 -0.04 6.97 6.95 3ngbK1 GLN 37 HE22 0.03 0.09 -0.26 -0.04 7.69 7.51 3ngbK1 GLN 38 H -0.17 0.48 0.07 -0.55 8.47 8.30 3ngbK1 GLN 38 HA 0.03 0.21 0.83 -0.75 4.36 4.67 3ngbK1 GLN 38 HB2 0.21 -0.08 -0.16 -0.04 2.15 2.07 3ngbK1 GLN 38 HB3 0.15 -0.00 0.14 -0.04 2.02 2.26 3ngbK1 GLN 38 HG2 0.07 0.05 -0.37 -0.04 2.40 2.11 3ngbK1 GLN 38 HG3 0.06 0.09 -0.21 -0.04 2.39 2.29 3ngbK1 GLN 38 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.84 3ngbK1 GLN 38 HE22 0.02 0.15 -0.02 -0.04 7.69 7.80 3ngbK1 ARG 39 H 0.01 0.16 -0.08 -0.55 8.46 7.99 3ngbK1 ARG 39 HA 0.04 0.16 0.68 -0.75 4.34 4.46 3ngbK1 ARG 39 HB2 0.03 -0.07 0.06 -0.04 1.90 1.88 3ngbK1 ARG 39 HB3 0.04 0.04 0.03 -0.04 1.80 1.88 3ngbK1 ARG 39 HG2 0.07 0.24 0.05 -0.04 1.67 1.99 3ngbK1 ARG 39 HG3 0.02 -0.12 -0.10 -0.04 1.67 1.43 3ngbK1 ARG 39 HD2 0.05 -0.08 0.05 -0.04 3.22 3.21 3ngbK1 ARG 39 HD3 0.07 0.32 0.11 -0.04 3.22 3.68 3ngbK1 PRO 40 HA 0.04 -0.00 0.34 -0.51 4.44 4.31 3ngbK1 PRO 40 HB2 0.03 -0.00 0.14 -0.04 2.28 2.41 3ngbK1 PRO 40 HB3 0.03 0.01 0.09 -0.04 2.02 2.12 3ngbK1 PRO 40 HG2 0.05 0.03 0.12 -0.04 2.03 2.18 3ngbK1 PRO 40 HG3 0.05 0.02 0.13 -0.04 2.03 2.19 3ngbK1 PRO 40 HD2 0.06 0.11 0.23 -0.04 3.68 4.05 3ngbK1 PRO 40 HD3 0.07 0.20 0.35 -0.04 3.65 4.22 3ngbK1 GLY 41 H 0.03 0.13 0.12 -0.55 8.43 8.16 3ngbK1 GLY 41 HA2 0.02 -0.05 0.41 -0.51 4.01 3.88 3ngbK1 GLY 41 HA3 0.02 0.08 0.60 -0.51 4.01 4.19 3ngbK1 GLN 42 H 0.02 0.30 -0.53 -0.55 8.47 7.71 3ngbK1 GLN 42 HA 0.01 -0.01 0.36 -0.75 4.36 3.96 3ngbK1 GLN 42 HB2 0.02 0.04 -0.03 -0.04 2.15 2.14 3ngbK1 GLN 42 HB3 0.02 -0.05 0.13 -0.04 2.02 2.08 3ngbK1 GLN 42 HG2 0.02 -0.05 0.02 -0.04 2.40 2.34 3ngbK1 GLN 42 HG3 0.02 0.10 -0.02 -0.04 2.39 2.45 3ngbK1 GLN 42 HE21 0.03 -0.03 0.00 -0.04 6.97 6.93 3ngbK1 GLN 42 HE22 0.03 0.01 -0.00 -0.04 7.69 7.68 3ngbK1 ALA 43 H 0.01 0.04 0.16 -0.55 8.40 8.06 3ngbK1 ALA 43 HA -0.00 0.16 0.71 -0.75 4.34 4.45 3ngbK1 ALA 43 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 3ngbK1 PRO 44 HA 0.07 0.23 0.39 -0.51 4.44 4.62 3ngbK1 PRO 44 HB2 -0.05 -0.03 -0.09 -0.04 2.28 2.06 3ngbK1 PRO 44 HB3 0.05 -0.02 -0.06 -0.04 2.02 1.95 3ngbK1 PRO 44 HG2 -0.15 0.01 0.01 -0.04 2.03 1.86 3ngbK1 PRO 44 HG3 -0.03 0.06 0.01 -0.04 2.03 2.03 3ngbK1 PRO 44 HD2 -0.05 0.05 0.18 -0.04 3.68 3.82 3ngbK1 PRO 44 HD3 -0.03 0.19 0.22 -0.04 3.65 3.99 3ngbK1 ARG 45 H 0.15 0.24 0.31 -0.55 8.46 8.60 3ngbK1 ARG 45 HA 0.10 0.12 0.93 -0.75 4.34 4.74 3ngbK1 ARG 45 HB2 0.03 0.10 -0.06 -0.04 1.90 1.92 3ngbK1 ARG 45 HB3 0.01 -0.04 0.13 -0.04 1.80 1.86 3ngbK1 ARG 45 HG2 -0.01 0.19 -0.28 -0.04 1.67 1.53 3ngbK1 ARG 45 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 3ngbK1 ARG 45 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3ngbK1 ARG 45 HD3 -0.06 -0.06 -0.09 -0.04 3.22 2.97 3ngbK1 LEU 46 H 0.13 0.14 0.13 -0.55 8.37 8.22 3ngbK1 LEU 46 HA -0.12 0.11 0.59 -0.75 4.35 4.16 3ngbK1 LEU 46 HB2 0.12 -0.00 0.08 -0.04 1.64 1.80 3ngbK1 LEU 46 HB3 0.04 -0.00 0.11 -0.04 1.64 1.74 3ngbK1 LEU 46 HG 0.04 0.00 -0.34 -0.04 1.64 1.31 3ngbK1 LEU 46 HD13 -0.25 0.02 -0.05 -0.04 0.93 0.61 3ngbK1 LEU 46 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 3ngbK1 VAL 47 H -0.09 0.58 0.41 -0.55 8.24 8.59 3ngbK1 VAL 47 HA -0.11 0.17 0.91 -0.75 4.13 4.34 3ngbK1 VAL 47 HB 0.10 -0.02 -0.04 -0.04 2.12 2.12 3ngbK1 VAL 47 HG13 -0.20 -0.01 -0.19 -0.04 0.97 0.53 3ngbK1 VAL 47 HG23 -0.05 0.04 -0.21 -0.04 0.95 0.69 3ngbK1 ILE 48 H 0.08 0.27 0.31 -0.55 8.25 8.36 3ngbK1 ILE 48 HA 0.02 0.31 0.85 -0.75 4.18 4.61 3ngbK1 ILE 48 HB 0.39 -0.09 -0.07 -0.04 1.89 2.08 3ngbK1 ILE 48 HG12 0.08 -0.17 -0.56 -0.04 1.49 0.80 3ngbK1 ILE 48 HG13 0.03 0.03 -0.31 -0.04 1.21 0.92 3ngbK1 ILE 48 HG23 0.10 0.04 -0.54 -0.04 0.93 0.49 3ngbK1 ILE 48 HD13 0.03 0.08 -0.25 -0.04 0.88 0.70 3ngbK1 TYR 49 H -0.27 0.87 0.20 -0.55 8.29 8.54 3ngbK1 TYR 49 HA -0.07 0.12 0.87 -0.75 4.56 4.72 3ngbK1 TYR 49 HB2 -0.06 -0.03 0.03 -0.04 3.06 2.97 3ngbK1 TYR 49 HB3 -0.08 0.00 -0.14 -0.04 2.98 2.73 3ngbK1 TYR 49 HD2 -0.02 -0.04 -0.27 -0.04 7.15 6.78 3ngbK1 TYR 49 HE2 -0.00 -0.02 -0.16 -0.04 6.85 6.63 3ngbK1 SER 50 H 0.06 0.22 -0.05 -0.55 8.46 8.14 3ngbK1 SER 50 HA 0.03 -0.05 0.29 -0.75 4.49 4.01 3ngbK1 SER 50 HB2 0.15 -0.03 -0.07 -0.04 3.95 3.96 3ngbK1 SER 50 HB3 -0.02 0.14 0.14 -0.04 3.93 4.15 3ngbK1 GLY 51 H 0.04 0.43 -0.33 -0.55 8.43 8.03 3ngbK1 GLY 51 HA2 0.28 0.02 0.23 -0.51 4.01 4.03 3ngbK1 GLY 51 HA3 0.25 0.12 0.51 -0.51 4.01 4.38 3ngbK1 SER 52 H 0.03 0.19 -0.21 -0.55 8.46 7.93 3ngbK1 SER 52 HA 0.08 0.19 0.92 -0.75 4.49 4.93 3ngbK1 SER 52 HB2 0.03 -0.00 0.19 -0.04 3.95 4.12 3ngbK1 SER 52 HB3 0.07 0.02 -0.08 -0.04 3.93 3.90 3ngbK1 THR 53 H -0.14 0.18 0.01 -0.55 8.28 7.78 3ngbK1 THR 53 HA -0.15 0.06 0.56 -0.75 4.39 4.10 3ngbK1 THR 53 HB -0.84 0.17 0.17 -0.04 4.32 3.79 3ngbK1 THR 53 HG23 -0.42 0.01 -0.13 -0.04 1.22 0.64 3ngbK1 ARG 54 H -0.10 0.12 0.25 -0.55 8.46 8.19 3ngbK1 ARG 54 HA -0.04 0.12 0.64 -0.75 4.34 4.31 3ngbK1 ARG 54 HB2 0.00 0.04 0.13 -0.04 1.90 2.03 3ngbK1 ARG 54 HB3 -0.00 -0.08 0.15 -0.04 1.80 1.82 3ngbK1 ARG 54 HG2 0.01 0.17 -0.06 -0.04 1.67 1.76 3ngbK1 ARG 54 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 3ngbK1 ARG 54 HD2 0.03 -0.12 -0.07 -0.04 3.22 3.02 3ngbK1 ARG 54 HD3 0.06 0.17 -0.34 -0.04 3.22 3.08 3ngbK1 ALA 55 H 0.04 0.59 0.18 -0.55 8.40 8.67 3ngbK1 ALA 55 HA 0.36 0.03 0.38 -0.75 4.34 4.35 3ngbK1 ALA 55 HB3 0.11 -0.02 -0.11 -0.04 1.41 1.35 3ngbK1 ALA 56 H 0.08 0.09 0.12 -0.55 8.40 8.14 3ngbK1 ALA 56 HA 0.04 0.11 0.59 -0.75 4.34 4.33 3ngbK1 ALA 56 HB3 0.03 0.00 0.09 -0.04 1.41 1.49 3ngbK1 GLY 57 H 0.02 0.19 0.14 -0.55 8.43 8.23 3ngbK1 GLY 57 HA2 0.02 -0.03 0.32 -0.51 4.01 3.80 3ngbK1 GLY 57 HA3 0.01 0.14 0.63 -0.51 4.01 4.28 3ngbK1 ILE 58 H -0.00 0.21 -0.56 -0.55 8.25 7.34 3ngbK1 ILE 58 HA -0.07 0.08 0.51 -0.75 4.18 3.95 3ngbK1 ILE 58 HB -0.03 0.11 0.04 -0.04 1.89 1.97 3ngbK1 ILE 58 HG12 -0.05 -0.03 -0.27 -0.04 1.49 1.10 3ngbK1 ILE 58 HG13 -0.11 0.04 0.11 -0.04 1.21 1.21 3ngbK1 ILE 58 HG23 -0.27 0.06 -0.06 -0.04 0.93 0.62 3ngbK1 ILE 58 HD13 -0.26 0.02 -0.06 -0.04 0.88 0.54 3ngbK1 PRO 59 HA 0.09 0.06 0.44 -0.51 4.44 4.53 3ngbK1 PRO 59 HB2 0.27 -0.14 0.05 -0.04 2.28 2.42 3ngbK1 PRO 59 HB3 0.11 0.02 0.14 -0.04 2.02 2.26 3ngbK1 PRO 59 HG2 0.32 -0.00 0.09 -0.04 2.03 2.39 3ngbK1 PRO 59 HG3 0.13 0.09 0.11 -0.04 2.03 2.32 3ngbK1 PRO 59 HD2 0.11 0.05 0.21 -0.04 3.68 4.01 3ngbK1 PRO 59 HD3 0.05 0.31 0.32 -0.04 3.65 4.28 3ngbK1 ASP 60 H 0.06 0.10 0.17 -0.55 8.40 8.19 3ngbK1 ASP 60 HA 0.06 0.24 0.48 -0.75 4.63 4.66 3ngbK1 ASP 60 HB2 0.02 0.04 0.13 -0.04 2.71 2.86 3ngbK1 ASP 60 HB3 0.03 0.01 0.12 -0.04 2.70 2.82 3ngbK1 ARG 61 H 0.05 -0.07 -0.39 -0.55 8.46 7.50 3ngbK1 ARG 61 HA -0.07 0.08 0.44 -0.75 4.34 4.03 3ngbK1 ARG 61 HB2 -0.21 -0.01 0.04 -0.04 1.90 1.68 3ngbK1 ARG 61 HB3 -0.27 -0.20 -0.01 -0.04 1.80 1.28 3ngbK1 ARG 61 HG2 -0.07 0.06 -0.02 -0.04 1.67 1.59 3ngbK1 ARG 61 HG3 -0.03 -0.06 0.02 -0.04 1.67 1.56 3ngbK1 ARG 61 HD2 -0.15 -0.01 -0.03 -0.04 3.22 2.99 3ngbK1 ARG 61 HD3 -0.06 0.04 -0.02 -0.04 3.22 3.14 3ngbK1 PHE 62 H 0.20 0.08 -0.17 -0.55 8.34 7.90 3ngbK1 PHE 62 HA -0.07 0.10 0.53 -0.75 4.62 4.43 3ngbK1 PHE 62 HB2 -0.01 0.15 0.01 -0.04 3.15 3.26 3ngbK1 PHE 62 HB3 -0.03 -0.01 -0.09 -0.04 3.06 2.88 3ngbK1 PHE 62 HD2 0.01 0.06 -0.04 -0.04 7.28 7.27 3ngbK1 PHE 62 HE2 0.12 0.00 -0.04 -0.04 7.38 7.43 3ngbK1 PHE 62 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 3ngbK1 SER 63 H -0.02 0.33 0.34 -0.55 8.46 8.57 3ngbK1 SER 63 HA 0.02 0.12 0.58 -0.75 4.49 4.46 3ngbK1 SER 63 HB2 -0.02 -0.05 0.04 -0.04 3.95 3.87 3ngbK1 SER 63 HB3 -0.01 0.18 -0.08 -0.04 3.93 3.98 3ngbK1 GLY 64 H 0.01 0.28 0.19 -0.55 8.43 8.36 3ngbK1 GLY 64 HA2 -0.06 0.27 1.14 -0.51 4.01 4.85 3ngbK1 GLY 64 HA3 0.05 0.09 0.42 -0.51 4.01 4.06 3ngbK1 SER 65 H 0.03 0.32 0.22 -0.55 8.46 8.49 3ngbK1 SER 65 HA 0.06 0.18 0.96 -0.75 4.49 4.93 3ngbK1 SER 65 HB2 0.04 0.00 0.02 -0.04 3.95 3.97 3ngbK1 SER 65 HB3 0.01 0.01 -0.07 -0.04 3.93 3.83 3ngbK1 ARG 66 H 0.07 0.23 0.17 -0.55 8.46 8.37 3ngbK1 ARG 66 HA -0.10 0.22 0.97 -0.75 4.34 4.68 3ngbK1 ARG 66 HB2 -0.17 0.04 -0.14 -0.04 1.90 1.59 3ngbK1 ARG 66 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.73 3ngbK1 ARG 66 HG2 -0.19 -0.09 -0.39 -0.04 1.67 0.96 3ngbK1 ARG 66 HG3 -0.85 0.12 -0.13 -0.04 1.67 0.77 3ngbK1 ARG 66 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.10 3ngbK1 ARG 66 HD3 -0.02 -0.05 -0.04 -0.04 3.22 3.07 3ngbK1 TRP 67 H 0.02 0.70 0.10 -0.55 7.97 8.23 3ngbK1 TRP 67 HA -0.06 0.07 0.64 -0.75 4.62 4.52 3ngbK1 TRP 67 HB2 -0.04 0.03 -0.10 -0.04 3.23 3.08 3ngbK1 TRP 67 HB3 -0.03 0.00 0.12 -0.04 3.23 3.28 3ngbK1 TRP 67 HD1 -0.01 -0.02 -0.03 -0.04 7.22 7.13 3ngbK1 TRP 67 HE1 -0.00 -0.02 -0.03 -0.04 10.20 10.11 3ngbK1 TRP 67 HE3 -0.03 0.13 0.14 -0.04 7.59 7.79 3ngbK1 TRP 67 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.37 3ngbK1 TRP 67 HZ3 -0.02 -0.00 0.03 -0.04 7.13 7.10 3ngbK1 TRP 67 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.13 3ngbK1 GLY 68 H -0.41 0.13 0.05 -0.55 8.43 7.66 3ngbK1 GLY 68 HA2 -0.20 0.01 0.33 -0.51 4.01 3.65 3ngbK1 GLY 68 HA3 -0.23 0.12 0.66 -0.51 4.01 4.04 3ngbK1 PRO 69 HA -0.09 0.17 0.64 -0.51 4.44 4.65 3ngbK1 PRO 69 HB2 -0.02 -0.08 0.03 -0.04 2.28 2.17 3ngbK1 PRO 69 HB3 -0.16 0.39 0.22 -0.04 2.02 2.43 3ngbK1 PRO 69 HG2 0.00 0.01 0.10 -0.04 2.03 2.09 3ngbK1 PRO 69 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 3ngbK1 PRO 69 HD2 -0.00 0.13 0.30 -0.04 3.68 4.07 3ngbK1 PRO 69 HD3 -0.01 0.03 0.27 -0.04 3.65 3.90 3ngbK1 ASP 70 H 0.01 0.28 -0.17 -0.55 8.40 7.97 3ngbK1 ASP 70 HA 0.15 0.10 0.70 -0.75 4.63 4.83 3ngbK1 ASP 70 HB2 0.12 0.08 0.12 -0.04 2.71 3.00 3ngbK1 ASP 70 HB3 0.12 0.01 -0.05 -0.04 2.70 2.74 3ngbK1 TYR 71 H 0.39 0.43 0.22 -0.55 8.29 8.78 3ngbK1 TYR 71 HA 0.18 0.19 1.02 -0.75 4.56 5.20 3ngbK1 TYR 71 HB2 0.28 0.04 0.14 -0.04 3.06 3.47 3ngbK1 TYR 71 HB3 0.45 0.05 0.03 -0.04 2.98 3.47 3ngbK1 TYR 71 HD2 0.13 0.17 -0.04 -0.04 7.15 7.36 3ngbK1 TYR 71 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 3ngbK1 ASN 72 H 0.26 0.74 0.37 -0.55 8.53 9.36 3ngbK1 ASN 72 HA 0.06 0.24 1.04 -0.75 4.76 5.34 3ngbK1 ASN 72 HB2 0.04 -0.03 -0.02 -0.04 2.88 2.84 3ngbK1 ASN 72 HB3 -0.05 -0.00 -0.11 -0.04 2.79 2.59 3ngbK1 ASN 72 HD21 -0.00 -0.01 -0.14 -0.04 7.03 6.83 3ngbK1 ASN 72 HD22 -0.02 -0.03 -0.14 -0.04 7.74 7.51 3ngbK1 LEU 73 H -0.37 0.77 0.36 -0.55 8.37 8.58 3ngbK1 LEU 73 HA -0.43 0.26 0.99 -0.75 4.35 4.42 3ngbK1 LEU 73 HB2 -2.19 0.00 -0.10 -0.04 1.64 -0.69 3ngbK1 LEU 73 HB3 -1.29 0.02 0.07 -0.04 1.64 0.40 3ngbK1 LEU 73 HG -0.43 -0.03 -0.34 -0.04 1.64 0.80 3ngbK1 LEU 73 HD13 -0.26 0.02 -0.11 -0.04 0.93 0.54 3ngbK1 LEU 73 HD23 -0.34 -0.02 -0.16 -0.04 0.89 0.33 3ngbK1 THR 74 H -0.20 0.60 0.31 -0.55 8.28 8.44 3ngbK1 THR 74 HA -0.24 0.40 1.16 -0.75 4.39 4.97 3ngbK1 THR 74 HB -0.14 -0.02 -0.14 -0.04 4.32 3.97 3ngbK1 THR 74 HG23 -0.11 0.00 -0.04 -0.04 1.22 1.04 3ngbK1 ILE 75 H -0.27 0.39 0.21 -0.55 8.25 8.03 3ngbK1 ILE 75 HA -0.47 0.14 0.71 -0.75 4.18 3.81 3ngbK1 ILE 75 HB -0.33 -0.08 0.17 -0.04 1.89 1.60 3ngbK1 ILE 75 HG12 -0.31 0.03 -0.06 -0.04 1.49 1.12 3ngbK1 ILE 75 HG13 -0.81 0.03 -0.10 -0.04 1.21 0.28 3ngbK1 ILE 75 HG23 -0.47 -0.05 -0.27 -0.04 0.93 0.10 3ngbK1 ILE 75 HD13 -0.35 -0.02 -0.18 -0.04 0.88 0.29 3ngbK1 SER 76 H -0.26 0.33 -0.05 -0.55 8.46 7.94 3ngbK1 SER 76 HA -0.13 0.05 0.18 -0.75 4.49 3.83 3ngbK1 SER 76 HB2 -0.12 -0.12 0.10 -0.04 3.95 3.76 3ngbK1 SER 76 HB3 -0.09 -0.02 0.06 -0.04 3.93 3.85 3ngbK1 ASN 77 H -0.23 -0.08 -0.57 -0.55 8.53 7.11 3ngbK1 ASN 77 HA -0.10 0.40 0.50 -0.75 4.76 4.80 3ngbK1 ASN 77 HB2 -0.07 0.15 -0.24 -0.04 2.88 2.67 3ngbK1 ASN 77 HB3 -0.09 -0.14 -0.01 -0.04 2.79 2.51 3ngbK1 ASN 77 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 3ngbK1 ASN 77 HD22 -0.04 -0.05 -0.03 -0.04 7.74 7.58 3ngbK1 LEU 78 H -0.15 0.53 0.01 -0.55 8.37 8.21 3ngbK1 LEU 78 HA -0.25 -0.05 0.26 -0.75 4.35 3.55 3ngbK1 LEU 78 HB2 -0.17 -0.06 0.01 -0.04 1.64 1.38 3ngbK1 LEU 78 HB3 -0.56 0.04 -0.19 -0.04 1.64 0.89 3ngbK1 LEU 78 HG -0.39 0.02 -0.09 -0.04 1.64 1.13 3ngbK1 LEU 78 HD13 -0.21 -0.01 -0.11 -0.04 0.93 0.56 3ngbK1 LEU 78 HD23 -0.43 -0.00 -0.24 -0.04 0.89 0.17 3ngbK1 GLU 79 H -0.13 0.05 0.20 -0.55 8.60 8.18 3ngbK1 GLU 79 HA 0.03 0.27 0.86 -0.75 4.29 4.70 3ngbK1 GLU 79 HB2 0.02 -0.09 0.10 -0.04 2.09 2.08 3ngbK1 GLU 79 HB3 0.04 -0.05 0.18 -0.04 1.99 2.12 3ngbK1 GLU 79 HG2 -0.00 0.08 -0.03 -0.04 2.34 2.35 3ngbK1 GLU 79 HG3 -0.04 0.18 -0.03 -0.04 2.34 2.41 3ngbK1 SER 80 H 0.11 0.22 0.16 -0.55 8.46 8.40 3ngbK1 SER 80 HA 0.37 0.09 0.35 -0.75 4.49 4.55 3ngbK1 SER 80 HB2 0.09 0.01 0.09 -0.04 3.95 4.10 3ngbK1 SER 80 HB3 0.11 0.06 0.11 -0.04 3.93 4.16 3ngbK1 GLY 81 H 0.10 -0.04 -0.47 -0.55 8.43 7.47 3ngbK1 GLY 81 HA2 0.12 0.22 0.66 -0.51 4.01 4.50 3ngbK1 GLY 81 HA3 0.09 0.02 0.24 -0.51 4.01 3.85 3ngbK1 ASP 82 H 0.03 0.26 -0.18 -0.55 8.40 7.96 3ngbK1 ASP 82 HA 0.16 0.14 0.44 -0.75 4.63 4.62 3ngbK1 ASP 82 HB2 -0.25 -0.00 0.10 -0.04 2.71 2.52 3ngbK1 ASP 82 HB3 -0.05 0.02 0.05 -0.04 2.70 2.68 3ngbK1 PHE 83 H 0.20 0.10 -0.50 -0.55 8.34 7.59 3ngbK1 PHE 83 HA 0.14 0.05 0.50 -0.75 4.62 4.55 3ngbK1 PHE 83 HB2 0.06 0.07 0.06 -0.04 3.15 3.30 3ngbK1 PHE 83 HB3 0.07 0.07 0.01 -0.04 3.06 3.16 3ngbK1 PHE 83 HD2 0.05 0.10 -0.31 -0.04 7.28 7.09 3ngbK1 PHE 83 HE2 0.02 0.00 -0.41 -0.04 7.38 6.95 3ngbK1 PHE 83 HZ 0.02 -0.06 -0.46 -0.04 7.32 6.77 3ngbK1 GLY 84 H 0.29 0.33 0.36 -0.55 8.43 8.86 3ngbK1 GLY 84 HA2 0.12 0.00 0.36 -0.51 4.01 3.99 3ngbK1 GLY 84 HA3 0.06 0.12 0.42 -0.51 4.01 4.10 3ngbK1 VAL 85 H -0.00 0.46 0.21 -0.55 8.24 8.35 3ngbK1 VAL 85 HA 0.07 0.25 0.99 -0.75 4.13 4.69 3ngbK1 VAL 85 HB -0.01 -0.02 -0.02 -0.04 2.12 2.02 3ngbK1 VAL 85 HG13 0.03 0.01 0.09 -0.04 0.97 1.06 3ngbK1 VAL 85 HG23 -0.49 -0.03 -0.26 -0.04 0.95 0.13 3ngbK1 TYR 86 H 0.19 0.55 0.29 -0.55 8.29 8.77 3ngbK1 TYR 86 HA 0.07 0.28 1.03 -0.75 4.56 5.19 3ngbK1 TYR 86 HB2 0.07 0.01 0.12 -0.04 3.06 3.21 3ngbK1 TYR 86 HB3 0.22 0.01 -0.02 -0.04 2.98 3.15 3ngbK1 TYR 86 HD2 0.07 0.05 -0.12 -0.04 7.15 7.11 3ngbK1 TYR 86 HE2 0.14 0.02 -0.10 -0.04 6.85 6.87 3ngbK1 TYR 87 H 0.42 0.46 0.27 -0.55 8.29 8.89 3ngbK1 TYR 87 HA 0.28 0.11 0.97 -0.75 4.56 5.16 3ngbK1 TYR 87 HB2 0.33 -0.06 -0.01 -0.04 3.06 3.28 3ngbK1 TYR 87 HB3 0.30 0.08 -0.00 -0.04 2.98 3.32 3ngbK1 TYR 87 HD2 0.13 0.04 -0.18 -0.04 7.15 7.09 3ngbK1 TYR 87 HE2 0.04 0.07 -0.15 -0.04 6.85 6.76 3ngbK1 CYS 88 H 0.17 0.06 0.18 -0.55 8.50 8.36 3ngbK1 CYS 88 HA -0.67 0.37 1.07 -0.75 4.58 4.59 3ngbK1 CYS 88 HB2 -1.41 0.08 0.03 -0.04 2.97 1.62 3ngbK1 CYS 88 HB3 -1.11 0.02 -0.06 -0.04 2.97 1.78 3ngbK1 GLN 89 H -0.52 0.49 0.33 -0.55 8.47 8.22 3ngbK1 GLN 89 HA -0.35 0.27 0.94 -0.75 4.36 4.47 3ngbK1 GLN 89 HB2 -0.45 0.01 -0.32 -0.04 2.15 1.34 3ngbK1 GLN 89 HB3 -0.07 -0.08 -0.09 -0.04 2.02 1.73 3ngbK1 GLN 89 HG2 -0.47 -0.01 -0.22 -0.04 2.40 1.66 3ngbK1 GLN 89 HG3 -1.61 0.03 -0.21 -0.04 2.39 0.56 3ngbK1 GLN 89 HE21 -0.06 -0.10 -0.09 -0.04 6.97 6.68 3ngbK1 GLN 89 HE22 -0.38 0.15 -0.08 -0.04 7.69 7.35 3ngbK1 GLN 90 H -0.22 0.71 0.13 -0.55 8.47 8.54 3ngbK1 GLN 90 HA -0.27 0.13 0.46 -0.75 4.36 3.93 3ngbK1 GLN 90 HB2 -0.24 0.07 -0.19 -0.04 2.15 1.75 3ngbK1 GLN 90 HB3 -0.06 -0.01 -0.04 -0.04 2.02 1.88 3ngbK1 GLN 90 HG2 0.03 -0.01 -0.33 -0.04 2.40 2.05 3ngbK1 GLN 90 HG3 -0.27 -0.09 -0.23 -0.04 2.39 1.76 3ngbK1 GLN 90 HE21 0.05 0.02 -0.57 -0.04 6.97 6.44 3ngbK1 GLN 90 HE22 0.19 -0.00 -0.27 -0.04 7.69 7.56 3ngbK1 TYR 91 H -0.36 0.16 0.06 -0.55 8.29 7.61 3ngbK1 TYR 91 HA -0.08 0.06 0.32 -0.75 4.56 4.11 3ngbK1 TYR 91 HB2 0.06 0.22 0.20 -0.04 3.06 3.50 3ngbK1 TYR 91 HB3 -0.09 -0.10 0.28 -0.04 2.98 3.03 3ngbK1 TYR 91 HD2 0.02 0.04 -0.09 -0.04 7.15 7.08 3ngbK1 TYR 91 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 3ngbK1 GLU 96 H -0.16 0.12 0.18 -0.55 8.60 8.19 3ngbK1 GLU 96 HA -0.12 0.16 0.49 -0.75 4.29 4.07 3ngbK1 GLU 96 HB2 -0.21 0.03 0.16 -0.04 2.09 2.03 3ngbK1 GLU 96 HB3 -0.19 -0.03 0.08 -0.04 1.99 1.81 3ngbK1 GLU 96 HG2 -1.49 0.04 -0.19 -0.04 2.34 0.67 3ngbK1 GLU 96 HG3 -0.49 0.01 0.01 -0.04 2.34 1.84 3ngbK1 PHE 97 H -0.08 0.32 -0.49 -0.55 8.34 7.54 3ngbK1 PHE 97 HA 0.11 0.17 0.87 -0.75 4.62 5.02 3ngbK1 PHE 97 HB2 -0.03 0.08 0.09 -0.04 3.15 3.24 3ngbK1 PHE 97 HB3 0.01 0.02 0.04 -0.04 3.06 3.09 3ngbK1 PHE 97 HD2 0.04 0.09 0.04 -0.04 7.28 7.41 3ngbK1 PHE 97 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.33 3ngbK1 PHE 97 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 3ngbK1 PHE 98 H 0.39 0.18 0.20 -0.55 8.34 8.56 3ngbK1 PHE 98 HA 0.02 0.26 1.09 -0.75 4.62 5.23 3ngbK1 PHE 98 HB2 -0.02 -0.02 0.05 -0.04 3.15 3.12 3ngbK1 PHE 98 HB3 0.00 0.07 0.11 -0.04 3.06 3.20 3ngbK1 PHE 98 HD2 -0.07 -0.01 -0.17 -0.04 7.28 6.99 3ngbK1 PHE 98 HE2 -0.29 -0.00 -0.17 -0.04 7.38 6.87 3ngbK1 PHE 98 HZ -0.21 -0.03 -0.13 -0.04 7.32 6.92 3ngbK1 GLY 99 H 0.19 0.50 0.31 -0.55 8.43 8.88 3ngbK1 GLY 99 HA2 0.11 0.23 0.69 -0.51 4.01 4.53 3ngbK1 GLY 99 HA3 0.13 -0.09 0.37 -0.51 4.01 3.92 3ngbK1 GLN 100 H 0.13 0.14 0.22 -0.55 8.47 8.42 3ngbK1 GLN 100 HA 0.16 0.10 0.46 -0.75 4.36 4.32 3ngbK1 GLN 100 HB2 0.10 -0.01 0.18 -0.04 2.15 2.38 3ngbK1 GLN 100 HB3 0.09 0.01 0.17 -0.04 2.02 2.25 3ngbK1 GLN 100 HG2 0.11 0.17 0.05 -0.04 2.40 2.69 3ngbK1 GLN 100 HG3 0.08 -0.02 0.09 -0.04 2.39 2.50 3ngbK1 GLN 100 HE21 0.06 -0.16 0.18 -0.04 6.97 7.01 3ngbK1 GLN 100 HE22 0.07 0.06 0.14 -0.04 7.69 7.92 3ngbK1 GLY 101 H 0.20 -0.13 -0.30 -0.55 8.43 7.66 3ngbK1 GLY 101 HA2 0.01 0.15 0.34 -0.51 4.01 4.00 3ngbK1 GLY 101 HA3 0.02 0.13 0.61 -0.51 4.01 4.26 3ngbK1 THR 102 H -0.05 0.21 0.14 -0.55 8.28 8.03 3ngbK1 THR 102 HA 0.05 0.32 0.75 -0.75 4.39 4.76 3ngbK1 THR 102 HB 0.11 -0.11 0.06 -0.04 4.32 4.34 3ngbK1 THR 102 HG23 0.02 -0.04 -0.45 -0.04 1.22 0.71 3ngbK1 LYS 103 H 0.05 0.55 0.19 -0.55 8.42 8.65 3ngbK1 LYS 103 HA 0.09 0.15 0.72 -0.75 4.32 4.52 3ngbK1 LYS 103 HB2 0.05 0.01 0.06 -0.04 1.87 1.94 3ngbK1 LYS 103 HB3 0.05 -0.02 0.21 -0.04 1.79 1.99 3ngbK1 LYS 103 HG2 0.08 -0.03 -0.40 -0.04 1.46 1.07 3ngbK1 LYS 103 HG3 0.08 0.03 -0.16 -0.04 1.46 1.38 3ngbK1 LYS 103 HD2 0.05 0.01 -0.04 -0.04 1.69 1.67 3ngbK1 LYS 103 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.61 3ngbK1 LYS 103 HE2 0.06 -0.03 -0.11 -0.04 2.99 2.87 3ngbK1 LYS 103 HE3 0.06 0.02 -0.07 -0.04 2.99 2.96 3ngbK1 VAL 104 H 0.18 0.68 0.44 -0.55 8.24 9.00 3ngbK1 VAL 104 HA 0.11 0.22 1.02 -0.75 4.13 4.73 3ngbK1 VAL 104 HB 0.07 -0.04 0.01 -0.04 2.12 2.12 3ngbK1 VAL 104 HG13 -0.08 0.01 -0.07 -0.04 0.97 0.80 3ngbK1 VAL 104 HG23 0.22 0.09 0.17 -0.04 0.95 1.39 3ngbK1 GLN 105 H 0.18 0.71 0.38 -0.55 8.47 9.20 3ngbK1 GLN 105 HA 0.14 0.11 0.90 -0.75 4.36 4.74 3ngbK1 GLN 105 HB2 0.01 0.02 0.04 -0.04 2.15 2.18 3ngbK1 GLN 105 HB3 0.08 0.02 -0.19 -0.04 2.02 1.88 3ngbK1 GLN 105 HG2 0.07 0.06 -0.07 -0.04 2.40 2.42 3ngbK1 GLN 105 HG3 0.06 0.01 -0.09 -0.04 2.39 2.34 3ngbK1 GLN 105 HE21 0.04 0.01 -0.08 -0.04 6.97 6.90 3ngbK1 GLN 105 HE22 0.01 -0.06 -0.12 -0.04 7.69 7.48 3ngbK1 VAL 106 H -0.44 0.09 0.15 -0.55 8.24 7.49 3ngbK1 VAL 106 HA -0.34 0.21 0.48 -0.75 4.13 3.73 3ngbK1 VAL 106 HB -0.23 -0.01 0.05 -0.04 2.12 1.90 3ngbK1 VAL 106 HG13 -0.90 0.00 0.06 -0.04 0.97 0.09 3ngbK1 VAL 106 HG23 -0.16 -0.01 0.02 -0.04 0.95 0.76 3ngbK1 ASP 107 H 0.03 0.30 0.14 -0.55 8.40 8.32 3ngbK1 ASP 107 HA 0.11 0.10 0.76 -0.75 4.63 4.84 3ngbK1 ASP 107 HB2 0.12 -0.01 -0.23 -0.04 2.71 2.55 3ngbK1 ASP 107 HB3 0.12 -0.07 -0.29 -0.04 2.70 2.42 3ngbK1 ILE 108 H 0.04 0.16 0.01 -0.55 8.25 7.91 3ngbK1 ILE 108 HA 0.03 -0.01 0.51 -0.75 4.18 3.96 3ngbK1 ILE 108 HB -0.03 0.03 0.09 -0.04 1.89 1.95 3ngbK1 ILE 108 HG12 -0.02 -0.01 -0.00 -0.04 1.49 1.42 3ngbK1 ILE 108 HG13 -0.01 -0.07 0.02 -0.04 1.21 1.10 3ngbK1 ILE 108 HG23 -0.03 0.05 -0.08 -0.04 0.93 0.83 3ngbK1 ILE 108 HD13 -0.04 0.02 -0.01 -0.04 0.88 0.81 3ngbK1 LYS 109 H 0.04 0.05 0.21 -0.55 8.42 8.17 3ngbK1 LYS 109 HA 0.17 0.05 0.32 -0.75 4.32 4.11 3ngbK1 LYS 109 HB2 0.03 -0.04 0.11 -0.04 1.87 1.93 3ngbK1 LYS 109 HB3 0.04 0.04 0.02 -0.04 1.79 1.85 3ngbK1 LYS 109 HG2 0.19 0.01 0.02 -0.04 1.46 1.63 3ngbK1 LYS 109 HG3 0.10 0.03 0.08 -0.04 1.46 1.63 3ngbK1 LYS 109 HD2 0.05 -0.01 0.01 -0.04 1.69 1.70 3ngbK1 LYS 109 HD3 0.07 0.02 0.01 -0.04 1.68 1.74 3ngbK1 LYS 109 HE2 0.08 0.01 0.02 -0.04 2.99 3.06 3ngbK1 LYS 109 HE3 0.07 -0.06 0.02 -0.04 2.99 2.98 3ngbK1 ARG 110 H -0.40 0.24 0.18 -0.55 8.46 7.92 3ngbK1 ARG 110 HA -0.17 0.06 0.44 -0.75 4.34 3.91 3ngbK1 ARG 110 HB2 -0.23 -0.10 0.12 -0.04 1.90 1.65 3ngbK1 ARG 110 HB3 -0.31 0.12 -0.25 -0.04 1.80 1.31 3ngbK1 ARG 110 HG2 -1.51 -0.07 -0.10 -0.04 1.67 -0.06 3ngbK1 ARG 110 HG3 -0.62 0.27 -0.37 -0.04 1.67 0.91 3ngbK1 ARG 110 HD2 -0.28 0.04 -0.05 -0.04 3.22 2.89 3ngbK1 ARG 110 HD3 -0.23 -0.07 -0.15 -0.04 3.22 2.73 3ngbK1 THR 111 H -0.13 0.11 0.09 -0.55 8.28 7.80 3ngbK1 THR 111 HA -0.02 0.03 0.51 -0.75 4.39 4.16 3ngbK1 THR 111 HB -0.00 0.06 0.03 -0.04 4.32 4.37 3ngbK1 THR 111 HG23 -0.03 -0.01 0.03 -0.04 1.22 1.17 3ngbK1 VAL 112 H 0.07 0.06 0.15 -0.55 8.24 7.96 3ngbK1 VAL 112 HA 0.31 0.09 0.35 -0.75 4.13 4.12 3ngbK1 VAL 112 HB 0.10 -0.05 0.13 -0.04 2.12 2.26 3ngbK1 VAL 112 HG13 0.18 0.05 -0.14 -0.04 0.97 1.02 3ngbK1 VAL 112 HG23 0.14 -0.01 0.05 -0.04 0.95 1.09 3ngbK1 ALA 113 H 0.30 0.32 0.28 -0.55 8.40 8.75 3ngbK1 ALA 113 HA 0.08 0.14 0.93 -0.75 4.34 4.75 3ngbK1 ALA 113 HB3 0.09 0.01 -0.10 -0.04 1.41 1.38 3ngbK1 ALA 114 H 0.04 0.15 0.17 -0.55 8.40 8.21 3ngbK1 ALA 114 HA -0.11 0.07 0.76 -0.75 4.34 4.30 3ngbK1 ALA 114 HB3 -0.01 0.04 -0.01 -0.04 1.41 1.39 3ngbK1 PRO 115 HA 0.00 0.40 0.40 -0.51 4.44 4.74 3ngbK1 PRO 115 HB2 -0.26 -0.05 -0.03 -0.04 2.28 1.91 3ngbK1 PRO 115 HB3 -0.39 -0.01 -0.13 -0.04 2.02 1.45 3ngbK1 PRO 115 HG2 -0.46 -0.01 -0.05 -0.04 2.03 1.47 3ngbK1 PRO 115 HG3 -0.92 0.06 -0.05 -0.04 2.03 1.08 3ngbK1 PRO 115 HD2 -0.21 0.06 0.12 -0.04 3.68 3.61 3ngbK1 PRO 115 HD3 -0.62 0.13 0.23 -0.04 3.65 3.35 3ngbK1 SER 116 H -0.04 0.47 0.20 -0.55 8.46 8.54 3ngbK1 SER 116 HA -0.22 0.13 0.77 -0.75 4.49 4.41 3ngbK1 SER 116 HB2 -0.34 0.00 0.09 -0.04 3.95 3.66 3ngbK1 SER 116 HB3 -0.08 0.05 0.10 -0.04 3.93 3.96 3ngbK1 VAL 117 H -0.26 0.27 0.00 -0.55 8.24 7.70 3ngbK1 VAL 117 HA -0.21 0.20 0.47 -0.75 4.13 3.83 3ngbK1 VAL 117 HB -0.18 -0.07 0.12 -0.04 2.12 1.95 3ngbK1 VAL 117 HG13 -0.12 0.02 -0.10 -0.04 0.97 0.73 3ngbK1 VAL 117 HG23 -0.17 0.02 -0.02 -0.04 0.95 0.74 3ngbK1 PHE 118 H 0.02 0.61 0.40 -0.55 8.34 8.82 3ngbK1 PHE 118 HA -0.08 0.19 0.88 -0.75 4.62 4.86 3ngbK1 PHE 118 HB2 0.11 -0.11 0.07 -0.04 3.15 3.17 3ngbK1 PHE 118 HB3 -0.25 -0.04 0.17 -0.04 3.06 2.90 3ngbK1 PHE 118 HD2 0.02 -0.06 0.00 -0.04 7.28 7.20 3ngbK1 PHE 118 HE2 0.03 -0.07 -0.01 -0.04 7.38 7.29 3ngbK1 PHE 118 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.24 3ngbK1 ILE 119 H -0.22 0.28 0.20 -0.55 8.25 7.95 3ngbK1 ILE 119 HA 0.16 0.12 0.66 -0.75 4.18 4.37 3ngbK1 ILE 119 HB 0.07 0.07 -0.23 -0.04 1.89 1.75 3ngbK1 ILE 119 HG12 0.23 -0.05 -0.21 -0.04 1.49 1.42 3ngbK1 ILE 119 HG13 0.33 0.14 0.10 -0.04 1.21 1.73 3ngbK1 ILE 119 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 3ngbK1 ILE 119 HD13 0.50 0.01 -0.19 -0.04 0.88 1.15 3ngbK1 PHE 120 H 0.31 0.61 0.16 -0.55 8.34 8.86 3ngbK1 PHE 120 HA -0.08 0.21 0.98 -0.75 4.62 4.98 3ngbK1 PHE 120 HB2 0.03 -0.13 0.16 -0.04 3.15 3.17 3ngbK1 PHE 120 HB3 -0.03 0.06 0.04 -0.04 3.06 3.08 3ngbK1 PHE 120 HD2 0.03 0.02 -0.14 -0.04 7.28 7.14 3ngbK1 PHE 120 HE2 0.01 -0.04 -0.09 -0.04 7.38 7.22 3ngbK1 PHE 120 HZ -0.13 -0.00 -0.06 -0.04 7.32 7.08 3ngbK1 PRO 121 HA -0.09 0.08 0.48 -0.51 4.44 4.41 3ngbK1 PRO 121 HB2 -0.23 0.02 -0.05 -0.04 2.28 1.98 3ngbK1 PRO 121 HB3 -0.47 0.02 0.08 -0.04 2.02 1.61 3ngbK1 PRO 121 HG2 -0.61 0.08 0.05 -0.04 2.03 1.51 3ngbK1 PRO 121 HG3 -2.27 0.04 -0.01 -0.04 2.03 -0.26 3ngbK1 PRO 121 HD2 -0.24 0.07 0.18 -0.04 3.68 3.66 3ngbK1 PRO 121 HD3 -0.41 0.19 -0.07 -0.04 3.65 3.32 3ngbK1 PRO 122 HA -0.12 0.05 0.52 -0.51 4.44 4.38 3ngbK1 PRO 122 HB2 -0.32 -0.02 0.02 -0.04 2.28 1.92 3ngbK1 PRO 122 HB3 -0.33 -0.06 0.09 -0.04 2.02 1.69 3ngbK1 PRO 122 HG2 -1.60 0.03 0.00 -0.04 2.03 0.42 3ngbK1 PRO 122 HG3 -0.48 0.14 -0.12 -0.04 2.03 1.52 3ngbK1 PRO 122 HD2 0.05 0.05 0.17 -0.04 3.68 3.90 3ngbK1 PRO 122 HD3 0.02 0.12 0.19 -0.04 3.65 3.94 3ngbK1 SER 123 H -0.06 0.07 0.24 -0.55 8.46 8.15 3ngbK1 SER 123 HA -0.03 0.20 0.58 -0.75 4.49 4.48 3ngbK1 SER 123 HB2 -0.02 -0.05 0.17 -0.04 3.95 4.01 3ngbK1 SER 123 HB3 -0.02 0.15 0.16 -0.04 3.93 4.18 3ngbK1 ASP 124 H -0.01 0.22 0.19 -0.55 8.40 8.24 3ngbK1 ASP 124 HA -0.00 0.16 0.52 -0.75 4.63 4.55 3ngbK1 ASP 124 HB2 0.00 -0.00 0.09 -0.04 2.71 2.76 3ngbK1 ASP 124 HB3 0.01 0.03 0.13 -0.04 2.70 2.83 3ngbK1 GLU 125 H -0.02 -0.02 -0.37 -0.55 8.60 7.65 3ngbK1 GLU 125 HA -0.01 0.20 0.67 -0.75 4.29 4.40 3ngbK1 GLU 125 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.05 3ngbK1 GLU 125 HB3 -0.02 -0.01 0.00 -0.04 1.99 1.92 3ngbK1 GLU 125 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.29 3ngbK1 GLU 125 HG3 -0.01 0.02 0.06 -0.04 2.34 2.38 3ngbK1 GLN 126 H -0.04 0.10 -0.21 -0.55 8.47 7.78 3ngbK1 GLN 126 HA -0.03 0.18 0.68 -0.75 4.36 4.43 3ngbK1 GLN 126 HB2 -0.05 -0.08 0.07 -0.04 2.15 2.05 3ngbK1 GLN 126 HB3 -0.07 0.02 0.14 -0.04 2.02 2.07 3ngbK1 GLN 126 HG2 -0.07 0.38 -0.14 -0.04 2.40 2.54 3ngbK1 GLN 126 HG3 -0.05 0.01 0.03 -0.04 2.39 2.34 3ngbK1 GLN 126 HE21 -0.07 -0.04 -0.01 -0.04 6.97 6.81 3ngbK1 GLN 126 HE22 -0.06 0.09 -0.15 -0.04 7.69 7.53 3ngbK1 LEU 127 H -0.04 0.22 -0.08 -0.55 8.37 7.92 3ngbK1 LEU 127 HA -0.04 0.19 0.29 -0.75 4.35 4.04 3ngbK1 LEU 127 HB2 -0.00 -0.04 0.04 -0.04 1.64 1.60 3ngbK1 LEU 127 HB3 0.02 0.00 -0.06 -0.04 1.64 1.56 3ngbK1 LEU 127 HG -0.08 0.16 0.00 -0.04 1.64 1.68 3ngbK1 LEU 127 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.85 3ngbK1 LEU 127 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.65 3ngbK1 LYS 128 H -0.01 0.13 -0.38 -0.55 8.42 7.61 3ngbK1 LYS 128 HA 0.01 0.02 0.33 -0.75 4.32 3.92 3ngbK1 LYS 128 HB2 -0.00 0.07 -0.03 -0.04 1.87 1.86 3ngbK1 LYS 128 HB3 0.00 -0.04 0.00 -0.04 1.79 1.71 3ngbK1 LYS 128 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 3ngbK1 LYS 128 HG3 0.00 0.12 0.08 -0.04 1.46 1.62 3ngbK1 LYS 128 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 3ngbK1 LYS 128 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 3ngbK1 LYS 128 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 3ngbK1 LYS 128 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 3ngbK1 SER 129 H -0.01 0.22 -0.77 -0.55 8.46 7.35 3ngbK1 SER 129 HA -0.01 0.09 0.92 -0.75 4.49 4.74 3ngbK1 SER 129 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.89 3ngbK1 SER 129 HB3 -0.01 -0.04 -0.03 -0.04 3.93 3.81 3ngbK1 GLY 130 H -0.00 0.17 0.02 -0.55 8.43 8.08 3ngbK1 GLY 130 HA2 -0.00 -0.07 0.36 -0.51 4.01 3.79 3ngbK1 GLY 130 HA3 -0.01 -0.03 0.44 -0.51 4.01 3.90 3ngbK1 THR 131 H -0.02 0.08 0.19 -0.55 8.28 7.98 3ngbK1 THR 131 HA -0.02 -0.28 0.54 -0.75 4.39 3.88 3ngbK1 THR 131 HB -0.04 0.03 -0.05 -0.04 4.32 4.22 3ngbK1 THR 131 HG23 -0.01 -0.03 0.00 -0.04 1.22 1.14 3ngbK1 ALA 132 H -0.07 0.46 0.17 -0.55 8.40 8.40 3ngbK1 ALA 132 HA -0.14 0.03 0.63 -0.75 4.34 4.11 3ngbK1 ALA 132 HB3 -0.31 0.04 -0.09 -0.04 1.41 1.00 3ngbK1 SER 133 H -0.12 0.09 0.14 -0.55 8.46 8.03 3ngbK1 SER 133 HA -0.14 0.27 0.93 -0.75 4.49 4.80 3ngbK1 SER 133 HB2 -0.07 -0.04 0.03 -0.04 3.95 3.83 3ngbK1 SER 133 HB3 -0.07 0.01 -0.08 -0.04 3.93 3.75 3ngbK1 VAL 134 H -0.18 0.50 0.22 -0.55 8.24 8.23 3ngbK1 VAL 134 HA 0.03 0.27 0.97 -0.75 4.13 4.65 3ngbK1 VAL 134 HB -0.44 -0.10 0.20 -0.04 2.12 1.74 3ngbK1 VAL 134 HG13 0.49 0.01 -0.16 -0.04 0.97 1.27 3ngbK1 VAL 134 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.62 3ngbK1 VAL 135 H 0.18 0.37 0.15 -0.55 8.24 8.38 3ngbK1 VAL 135 HA 0.26 0.16 0.58 -0.75 4.13 4.37 3ngbK1 VAL 135 HB 0.19 -0.00 0.05 -0.04 2.12 2.32 3ngbK1 VAL 135 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.83 3ngbK1 VAL 135 HG23 0.01 0.01 -0.10 -0.04 0.95 0.82 3ngbK1 CYS 136 H 0.36 0.28 0.16 -0.55 8.50 8.75 3ngbK1 CYS 136 HA 0.27 0.19 0.92 -0.75 4.58 5.20 3ngbK1 CYS 136 HB2 0.05 0.06 -0.07 -0.04 2.97 2.97 3ngbK1 CYS 136 HB3 0.14 -0.15 0.22 -0.04 2.97 3.13 3ngbK1 LEU 137 H 0.32 0.24 -0.05 -0.55 8.37 8.33 3ngbK1 LEU 137 HA 0.20 0.23 0.74 -0.75 4.35 4.77 3ngbK1 LEU 137 HB2 0.37 -0.02 -0.05 -0.04 1.64 1.90 3ngbK1 LEU 137 HB3 0.55 -0.05 0.05 -0.04 1.64 2.15 3ngbK1 LEU 137 HG 0.39 -0.02 -0.26 -0.04 1.64 1.72 3ngbK1 LEU 137 HD13 0.17 0.00 -0.06 -0.04 0.93 1.01 3ngbK1 LEU 137 HD23 0.24 -0.00 -0.07 -0.04 0.89 1.02 3ngbK1 LEU 138 H 0.16 0.59 0.27 -0.55 8.37 8.84 3ngbK1 LEU 138 HA -0.01 0.14 0.63 -0.75 4.35 4.35 3ngbK1 LEU 138 HB2 -0.01 -0.07 0.16 -0.04 1.64 1.67 3ngbK1 LEU 138 HB3 -0.26 0.02 -0.07 -0.04 1.64 1.28 3ngbK1 LEU 138 HG -0.17 0.04 -0.11 -0.04 1.64 1.36 3ngbK1 LEU 138 HD13 -0.05 0.01 -0.58 -0.04 0.93 0.26 3ngbK1 LEU 138 HD23 -0.30 -0.01 -0.13 -0.04 0.89 0.41 3ngbK1 ASN 139 H 0.10 0.29 -0.04 -0.55 8.53 8.34 3ngbK1 ASN 139 HA 0.22 0.07 0.65 -0.75 4.76 4.95 3ngbK1 ASN 139 HB2 0.34 0.02 0.03 -0.04 2.88 3.22 3ngbK1 ASN 139 HB3 0.21 0.05 0.04 -0.04 2.79 3.05 3ngbK1 ASN 139 HD21 0.11 -0.01 -0.02 -0.04 7.03 7.07 3ngbK1 ASN 139 HD22 0.22 0.03 -0.02 -0.04 7.74 7.93 3ngbK1 ASN 140 H 0.10 0.06 0.13 -0.55 8.53 8.28 3ngbK1 ASN 140 HA -0.01 -0.01 0.37 -0.75 4.76 4.36 3ngbK1 ASN 140 HB2 0.07 0.03 -0.12 -0.04 2.88 2.82 3ngbK1 ASN 140 HB3 0.03 0.05 0.01 -0.04 2.79 2.84 3ngbK1 ASN 140 HD21 0.01 -0.04 -0.01 -0.04 7.03 6.95 3ngbK1 ASN 140 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 3ngbK1 PHE 141 H -0.26 0.22 0.14 -0.55 8.34 7.89 3ngbK1 PHE 141 HA 0.01 0.18 0.33 -0.75 4.62 4.39 3ngbK1 PHE 141 HB2 -0.42 0.03 -0.02 -0.04 3.15 2.71 3ngbK1 PHE 141 HB3 -0.17 0.05 -0.48 -0.04 3.06 2.42 3ngbK1 PHE 141 HD2 0.14 0.12 -0.49 -0.04 7.28 7.01 3ngbK1 PHE 141 HE2 0.07 0.01 -0.14 -0.04 7.38 7.28 3ngbK1 PHE 141 HZ 0.07 -0.05 -0.24 -0.04 7.32 7.06 3ngbK1 TYR 142 H 0.44 0.56 0.20 -0.55 8.29 8.94 3ngbK1 TYR 142 HA 0.34 -0.10 0.34 -0.75 4.56 4.39 3ngbK1 TYR 142 HB2 0.06 0.23 -0.03 -0.04 3.06 3.28 3ngbK1 TYR 142 HB3 0.12 -0.06 -0.04 -0.04 2.98 2.97 3ngbK1 TYR 142 HD2 0.10 0.03 -0.16 -0.04 7.15 7.08 3ngbK1 TYR 142 HE2 0.08 0.04 -0.06 -0.04 6.85 6.87 3ngbK1 PRO 143 HA -1.18 0.15 0.34 -0.51 4.44 3.24 3ngbK1 PRO 143 HB2 -0.25 -0.11 0.08 -0.04 2.28 1.96 3ngbK1 PRO 143 HB3 -0.55 0.07 0.16 -0.04 2.02 1.65 3ngbK1 PRO 143 HG2 -0.16 0.05 0.12 -0.04 2.03 2.00 3ngbK1 PRO 143 HG3 -0.27 0.08 0.07 -0.04 2.03 1.87 3ngbK1 PRO 143 HD2 -0.20 0.03 0.29 -0.04 3.68 3.76 3ngbK1 PRO 143 HD3 0.06 0.17 0.43 -0.04 3.65 4.28 3ngbK1 ARG 144 H -0.32 0.17 0.11 -0.55 8.46 7.87 3ngbK1 ARG 144 HA -0.19 0.07 0.27 -0.75 4.34 3.73 3ngbK1 ARG 144 HB2 -1.46 0.02 0.07 -0.04 1.90 0.49 3ngbK1 ARG 144 HB3 -0.38 -0.01 0.04 -0.04 1.80 1.40 3ngbK1 ARG 144 HG2 -0.21 -0.01 -0.08 -0.04 1.67 1.33 3ngbK1 ARG 144 HG3 -0.67 -0.00 -0.00 -0.04 1.67 0.95 3ngbK1 ARG 144 HD2 -0.50 0.02 -0.05 -0.04 3.22 2.65 3ngbK1 ARG 144 HD3 -0.21 -0.03 -0.11 -0.04 3.22 2.84 3ngbK1 GLU 145 H -0.13 -0.01 -0.27 -0.55 8.60 7.65 3ngbK1 GLU 145 HA -0.05 0.03 0.39 -0.75 4.29 3.91 3ngbK1 GLU 145 HB2 -0.13 -0.04 0.12 -0.04 2.09 2.00 3ngbK1 GLU 145 HB3 -0.10 0.06 0.01 -0.04 1.99 1.93 3ngbK1 GLU 145 HG2 -0.07 0.04 0.06 -0.04 2.34 2.32 3ngbK1 GLU 145 HG3 -0.06 0.05 0.06 -0.04 2.34 2.35 3ngbK1 ALA 146 H 0.00 0.20 0.36 -0.55 8.40 8.42 3ngbK1 ALA 146 HA -0.03 0.24 0.84 -0.75 4.34 4.64 3ngbK1 ALA 146 HB3 -0.10 -0.02 -0.03 -0.04 1.41 1.22 3ngbK1 LYS 147 H -0.06 0.30 0.14 -0.55 8.42 8.24 3ngbK1 LYS 147 HA -0.02 0.12 0.87 -0.75 4.32 4.53 3ngbK1 LYS 147 HB2 -0.03 0.04 -0.19 -0.04 1.87 1.64 3ngbK1 LYS 147 HB3 -0.04 -0.03 0.14 -0.04 1.79 1.82 3ngbK1 LYS 147 HG2 -0.03 0.02 -0.22 -0.04 1.46 1.19 3ngbK1 LYS 147 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.42 3ngbK1 LYS 147 HD2 -0.02 -0.00 -0.05 -0.04 1.69 1.58 3ngbK1 LYS 147 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.54 3ngbK1 LYS 147 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 3ngbK1 LYS 147 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 3ngbK1 VAL 148 H -0.03 0.10 0.06 -0.55 8.24 7.81 3ngbK1 VAL 148 HA -0.15 0.24 0.72 -0.75 4.13 4.18 3ngbK1 VAL 148 HB -0.01 -0.06 0.02 -0.04 2.12 2.03 3ngbK1 VAL 148 HG13 -0.32 0.01 -0.20 -0.04 0.97 0.42 3ngbK1 VAL 148 HG23 -0.08 -0.01 -0.10 -0.04 0.95 0.73 3ngbK1 GLN 149 H -0.25 0.41 0.10 -0.55 8.47 8.18 3ngbK1 GLN 149 HA 0.01 0.08 0.79 -0.75 4.36 4.48 3ngbK1 GLN 149 HB2 -0.04 0.05 -0.32 -0.04 2.15 1.80 3ngbK1 GLN 149 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.94 3ngbK1 GLN 149 HG2 0.02 -0.00 -0.19 -0.04 2.40 2.19 3ngbK1 GLN 149 HG3 0.04 0.03 0.04 -0.04 2.39 2.45 3ngbK1 GLN 149 HE21 -0.01 -0.02 -0.08 -0.04 6.97 6.82 3ngbK1 GLN 149 HE22 -0.03 0.05 -0.13 -0.04 7.69 7.54 3ngbK1 TRP 150 H 0.27 0.17 0.09 -0.55 7.97 7.96 3ngbK1 TRP 150 HA 0.03 0.22 0.63 -0.75 4.62 4.75 3ngbK1 TRP 150 HB2 0.03 -0.03 0.04 -0.04 3.23 3.23 3ngbK1 TRP 150 HB3 0.04 0.03 -0.07 -0.04 3.23 3.19 3ngbK1 TRP 150 HD1 0.04 -0.02 -0.16 -0.04 7.22 7.04 3ngbK1 TRP 150 HE1 0.05 -0.11 -0.34 -0.04 10.20 9.76 3ngbK1 TRP 150 HE3 0.11 0.05 -0.01 -0.04 7.59 7.70 3ngbK1 TRP 150 HZ2 0.09 0.32 -0.04 -0.04 7.44 7.77 3ngbK1 TRP 150 HZ3 0.21 0.01 -0.17 -0.04 7.13 7.15 3ngbK1 TRP 150 HH2 0.16 0.03 -0.44 -0.04 7.19 6.90 3ngbK1 LYS 151 H 0.20 0.39 0.03 -0.55 8.42 8.48 3ngbK1 LYS 151 HA 0.07 0.24 0.64 -0.75 4.32 4.51 3ngbK1 LYS 151 HB2 0.01 -0.08 0.00 -0.04 1.87 1.76 3ngbK1 LYS 151 HB3 0.00 -0.08 -0.27 -0.04 1.79 1.41 3ngbK1 LYS 151 HG2 0.03 0.06 -0.27 -0.04 1.46 1.24 3ngbK1 LYS 151 HG3 0.02 0.02 -0.63 -0.04 1.46 0.83 3ngbK1 LYS 151 HD2 -0.02 -0.04 -0.13 -0.04 1.69 1.46 3ngbK1 LYS 151 HD3 -0.01 -0.01 -0.18 -0.04 1.68 1.44 3ngbK1 LYS 151 HE2 0.00 0.01 -0.13 -0.04 2.99 2.84 3ngbK1 LYS 151 HE3 -0.02 0.03 -0.14 -0.04 2.99 2.82 3ngbK1 VAL 152 H -0.02 0.55 0.08 -0.55 8.24 8.30 3ngbK1 VAL 152 HA -0.27 0.25 1.05 -0.75 4.13 4.42 3ngbK1 VAL 152 HB -0.26 0.04 0.15 -0.04 2.12 2.01 3ngbK1 VAL 152 HG13 -0.79 0.03 -0.14 -0.04 0.97 0.03 3ngbK1 VAL 152 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 3ngbK1 ASP 153 H -0.20 0.56 0.26 -0.55 8.40 8.47 3ngbK1 ASP 153 HA -0.08 -0.05 0.40 -0.75 4.63 4.14 3ngbK1 ASP 153 HB2 0.07 0.20 -0.09 -0.04 2.71 2.85 3ngbK1 ASP 153 HB3 -0.00 0.04 0.27 -0.04 2.70 2.97 3ngbK1 ASN 154 H -0.05 0.08 -0.21 -0.55 8.53 7.81 3ngbK1 ASN 154 HA -0.02 -0.02 0.15 -0.75 4.76 4.12 3ngbK1 ASN 154 HB2 -0.02 0.22 -0.12 -0.04 2.88 2.93 3ngbK1 ASN 154 HB3 -0.01 -0.00 0.14 -0.04 2.79 2.88 3ngbK1 ASN 154 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 3ngbK1 ASN 154 HD22 -0.01 0.05 -0.07 -0.04 7.74 7.66 3ngbK1 ALA 155 H -0.03 0.10 -1.02 -0.55 8.40 6.91 3ngbK1 ALA 155 HA -0.00 0.15 0.91 -0.75 4.34 4.64 3ngbK1 ALA 155 HB3 -0.01 0.08 0.02 -0.04 1.41 1.46 3ngbK1 LEU 156 H 0.01 0.18 0.02 -0.55 8.37 8.03 3ngbK1 LEU 156 HA 0.04 0.08 0.48 -0.75 4.35 4.20 3ngbK1 LEU 156 HB2 0.02 -0.02 0.07 -0.04 1.64 1.66 3ngbK1 LEU 156 HB3 0.02 -0.03 0.13 -0.04 1.64 1.72 3ngbK1 LEU 156 HG 0.04 0.01 -0.28 -0.04 1.64 1.36 3ngbK1 LEU 156 HD13 0.05 0.03 0.02 -0.04 0.93 0.99 3ngbK1 LEU 156 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.82 3ngbK1 GLN 157 H 0.09 0.48 0.34 -0.55 8.47 8.84 3ngbK1 GLN 157 HA 0.02 0.14 0.65 -0.75 4.36 4.41 3ngbK1 GLN 157 HB2 0.07 -0.04 0.01 -0.04 2.15 2.15 3ngbK1 GLN 157 HB3 0.10 -0.09 -0.08 -0.04 2.02 1.92 3ngbK1 GLN 157 HG2 -0.03 -0.01 -0.08 -0.04 2.40 2.23 3ngbK1 GLN 157 HG3 -0.01 -0.05 0.01 -0.04 2.39 2.30 3ngbK1 GLN 157 HE21 -0.08 0.02 -0.02 -0.04 6.97 6.84 3ngbK1 GLN 157 HE22 -0.05 -0.01 -0.03 -0.04 7.69 7.56 3ngbK1 SER 158 H 0.02 0.30 0.18 -0.55 8.46 8.41 3ngbK1 SER 158 HA 0.06 0.01 0.57 -0.75 4.49 4.37 3ngbK1 SER 158 HB2 0.04 -0.02 0.07 -0.04 3.95 4.00 3ngbK1 SER 158 HB3 0.04 0.15 -0.19 -0.04 3.93 3.89 3ngbK1 GLY 159 H 0.04 0.16 0.19 -0.55 8.43 8.27 3ngbK1 GLY 159 HA2 0.02 0.06 0.39 -0.51 4.01 3.96 3ngbK1 GLY 159 HA3 0.01 0.18 0.63 -0.51 4.01 4.32 3ngbK1 ASN 160 H -0.00 -0.02 -0.13 -0.55 8.53 7.83 3ngbK1 ASN 160 HA -0.03 0.21 0.78 -0.75 4.76 4.97 3ngbK1 ASN 160 HB2 -0.06 0.21 0.27 -0.04 2.88 3.26 3ngbK1 ASN 160 HB3 -0.03 0.07 -0.08 -0.04 2.79 2.71 3ngbK1 ASN 160 HD21 -0.02 -0.04 -0.26 -0.04 7.03 6.67 3ngbK1 ASN 160 HD22 -0.04 -0.02 -0.24 -0.04 7.74 7.40 3ngbK1 SER 161 H 0.00 0.15 0.12 -0.55 8.46 8.18 3ngbK1 SER 161 HA -0.09 0.42 0.95 -0.75 4.49 5.02 3ngbK1 SER 161 HB2 0.09 -0.00 -0.18 -0.04 3.95 3.82 3ngbK1 SER 161 HB3 -0.22 0.01 -0.19 -0.04 3.93 3.48 3ngbK1 GLN 162 H 0.04 0.44 0.23 -0.55 8.47 8.63 3ngbK1 GLN 162 HA 0.07 0.11 0.91 -0.75 4.36 4.69 3ngbK1 GLN 162 HB2 0.03 -0.02 0.12 -0.04 2.15 2.24 3ngbK1 GLN 162 HB3 0.05 0.11 0.06 -0.04 2.02 2.20 3ngbK1 GLN 162 HG2 0.03 0.05 0.02 -0.04 2.40 2.47 3ngbK1 GLN 162 HG3 0.02 -0.08 -0.51 -0.04 2.39 1.78 3ngbK1 GLN 162 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.91 3ngbK1 GLN 162 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 3ngbK1 GLU 163 H 0.09 0.12 0.14 -0.55 8.60 8.40 3ngbK1 GLU 163 HA 0.13 0.15 0.67 -0.75 4.29 4.48 3ngbK1 GLU 163 HB2 0.08 0.03 0.04 -0.04 2.09 2.20 3ngbK1 GLU 163 HB3 0.09 -0.07 0.04 -0.04 1.99 2.01 3ngbK1 GLU 163 HG2 0.13 -0.03 -0.05 -0.04 2.34 2.35 3ngbK1 GLU 163 HG3 0.12 -0.01 0.00 -0.04 2.34 2.40 3ngbK1 SER 164 H 0.10 0.07 0.10 -0.55 8.46 8.18 3ngbK1 SER 164 HA 0.07 0.06 0.54 -0.75 4.49 4.41 3ngbK1 SER 164 HB2 0.06 0.16 -0.10 -0.04 3.95 4.04 3ngbK1 SER 164 HB3 0.07 -0.01 0.10 -0.04 3.93 4.05 3ngbK1 VAL 165 H 0.08 0.20 0.16 -0.55 8.24 8.13 3ngbK1 VAL 165 HA 0.13 0.35 1.18 -0.75 4.13 5.04 3ngbK1 VAL 165 HB 0.07 -0.01 0.07 -0.04 2.12 2.20 3ngbK1 VAL 165 HG13 0.12 0.10 -0.05 -0.04 0.97 1.10 3ngbK1 VAL 165 HG23 0.12 -0.03 -0.12 -0.04 0.95 0.88 3ngbK1 THR 166 H 0.12 0.40 0.34 -0.55 8.28 8.59 3ngbK1 THR 166 HA 0.07 0.12 0.68 -0.75 4.39 4.50 3ngbK1 THR 166 HB 0.04 -0.05 0.18 -0.04 4.32 4.45 3ngbK1 THR 166 HG23 0.06 0.04 0.03 -0.04 1.22 1.31 3ngbK1 GLU 167 H 0.05 0.07 0.13 -0.55 8.60 8.31 3ngbK1 GLU 167 HA 0.13 0.12 0.53 -0.75 4.29 4.32 3ngbK1 GLU 167 HB2 0.01 -0.03 -0.01 -0.04 2.09 2.03 3ngbK1 GLU 167 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 3ngbK1 GLU 167 HG2 0.04 -0.04 0.05 -0.04 2.34 2.35 3ngbK1 GLU 167 HG3 0.03 0.02 0.02 -0.04 2.34 2.36 3ngbK1 GLN 168 H 0.07 0.13 0.06 -0.55 8.47 8.18 3ngbK1 GLN 168 HA -0.66 0.09 0.19 -0.75 4.36 3.22 3ngbK1 GLN 168 HB2 -0.21 -0.01 0.05 -0.04 2.15 1.94 3ngbK1 GLN 168 HB3 -0.09 -0.04 0.10 -0.04 2.02 1.95 3ngbK1 GLN 168 HG2 -0.22 0.10 -0.30 -0.04 2.40 1.94 3ngbK1 GLN 168 HG3 -0.61 0.07 -0.32 -0.04 2.39 1.49 3ngbK1 GLN 168 HE21 0.16 0.30 0.01 -0.04 6.97 7.40 3ngbK1 GLN 168 HE22 -0.01 0.29 0.02 -0.04 7.69 7.94 3ngbK1 ASP 169 H -0.24 0.50 0.26 -0.55 8.40 8.37 3ngbK1 ASP 169 HA -0.08 0.01 0.37 -0.75 4.63 4.18 3ngbK1 ASP 169 HB2 -0.10 0.22 0.22 -0.04 2.71 3.01 3ngbK1 ASP 169 HB3 -0.12 -0.25 0.16 -0.04 2.70 2.45 3ngbK1 SER 170 H -0.05 0.12 0.19 -0.55 8.46 8.17 3ngbK1 SER 170 HA -0.06 0.19 0.47 -0.75 4.49 4.33 3ngbK1 SER 170 HB2 -0.03 0.03 0.13 -0.04 3.95 4.04 3ngbK1 SER 170 HB3 -0.04 0.03 0.12 -0.04 3.93 4.01 3ngbK1 LYS 171 H -0.06 -0.10 -0.36 -0.55 8.42 7.34 3ngbK1 LYS 171 HA -0.04 0.24 0.74 -0.75 4.32 4.50 3ngbK1 LYS 171 HB2 -0.04 -0.14 0.14 -0.04 1.87 1.80 3ngbK1 LYS 171 HB3 -0.03 0.08 0.01 -0.04 1.79 1.80 3ngbK1 LYS 171 HG2 -0.03 0.08 -0.06 -0.04 1.46 1.42 3ngbK1 LYS 171 HG3 -0.03 -0.11 -0.03 -0.04 1.46 1.25 3ngbK1 LYS 171 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 3ngbK1 LYS 171 HD3 -0.02 0.04 -0.00 -0.04 1.68 1.66 3ngbK1 LYS 171 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 3ngbK1 LYS 171 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 3ngbK1 ASP 172 H -0.06 0.01 0.04 -0.55 8.40 7.84 3ngbK1 ASP 172 HA -0.06 0.25 0.63 -0.75 4.63 4.70 3ngbK1 ASP 172 HB2 -0.05 0.08 0.10 -0.04 2.71 2.80 3ngbK1 ASP 172 HB3 -0.04 0.01 0.02 -0.04 2.70 2.65 3ngbK1 SER 173 H -0.10 0.10 -0.47 -0.55 8.46 7.44 3ngbK1 SER 173 HA -0.17 0.25 0.18 -0.75 4.49 4.00 3ngbK1 SER 173 HB2 -0.17 0.11 -0.24 -0.04 3.95 3.60 3ngbK1 SER 173 HB3 -0.16 0.05 0.08 -0.04 3.93 3.86 3ngbK1 THR 174 H -0.17 -0.11 -0.26 -0.55 8.28 7.20 3ngbK1 THR 174 HA -0.16 0.39 1.02 -0.75 4.39 4.89 3ngbK1 THR 174 HB -0.11 -0.12 0.15 -0.04 4.32 4.19 3ngbK1 THR 174 HG23 -0.03 0.10 -0.27 -0.04 1.22 0.99 3ngbK1 TYR 175 H -0.39 0.51 0.20 -0.55 8.29 8.06 3ngbK1 TYR 175 HA -0.20 0.19 0.75 -0.75 4.56 4.55 3ngbK1 TYR 175 HB2 -1.08 0.03 -0.11 -0.04 3.06 1.86 3ngbK1 TYR 175 HB3 -0.24 0.01 0.03 -0.04 2.98 2.73 3ngbK1 TYR 175 HD2 -0.13 0.19 -0.17 -0.04 7.15 7.00 3ngbK1 TYR 175 HE2 -0.02 -0.04 -0.02 -0.04 6.85 6.73 3ngbK1 SER 176 H 0.07 0.21 0.17 -0.55 8.46 8.37 3ngbK1 SER 176 HA 0.37 0.35 0.80 -0.75 4.49 5.26 3ngbK1 SER 176 HB2 0.09 -0.06 0.09 -0.04 3.95 4.02 3ngbK1 SER 176 HB3 0.15 0.05 0.03 -0.04 3.93 4.12 3ngbK1 LEU 177 H 0.42 0.49 0.29 -0.55 8.37 9.02 3ngbK1 LEU 177 HA 0.19 0.34 1.11 -0.75 4.35 5.24 3ngbK1 LEU 177 HB2 0.33 0.00 -0.11 -0.04 1.64 1.82 3ngbK1 LEU 177 HB3 0.09 -0.00 0.04 -0.04 1.64 1.73 3ngbK1 LEU 177 HG 0.12 -0.07 -0.10 -0.04 1.64 1.56 3ngbK1 LEU 177 HD13 0.06 0.00 -0.10 -0.04 0.93 0.85 3ngbK1 LEU 177 HD23 0.07 0.01 -0.31 -0.04 0.89 0.62 3ngbK1 SER 178 H 0.13 0.47 0.27 -0.55 8.46 8.79 3ngbK1 SER 178 HA 0.15 0.35 0.86 -0.75 4.49 5.10 3ngbK1 SER 178 HB2 0.11 -0.04 -0.06 -0.04 3.95 3.93 3ngbK1 SER 178 HB3 0.11 -0.02 -0.13 -0.04 3.93 3.85 3ngbK1 SER 179 H 0.20 0.54 0.21 -0.55 8.46 8.86 3ngbK1 SER 179 HA 0.22 0.17 0.82 -0.75 4.49 4.95 3ngbK1 SER 179 HB2 0.17 -0.05 -0.03 -0.04 3.95 4.00 3ngbK1 SER 179 HB3 0.30 0.05 0.09 -0.04 3.93 4.32 3ngbK1 THR 180 H 0.16 0.49 0.15 -0.55 8.28 8.53 3ngbK1 THR 180 HA 0.12 0.30 0.93 -0.75 4.39 4.98 3ngbK1 THR 180 HB 0.02 0.03 0.16 -0.04 4.32 4.49 3ngbK1 THR 180 HG23 -0.04 -0.02 -0.28 -0.04 1.22 0.84 3ngbK1 LEU 181 H -0.53 0.71 0.26 -0.55 8.37 8.27 3ngbK1 LEU 181 HA -0.53 0.16 0.88 -0.75 4.35 4.11 3ngbK1 LEU 181 HB2 -3.04 -0.02 0.04 -0.04 1.64 -1.42 3ngbK1 LEU 181 HB3 -1.15 -0.00 0.18 -0.04 1.64 0.63 3ngbK1 LEU 181 HG -0.66 -0.03 -0.10 -0.04 1.64 0.82 3ngbK1 LEU 181 HD13 -0.20 0.03 -0.34 -0.04 0.93 0.37 3ngbK1 LEU 181 HD23 -0.45 0.04 -0.15 -0.04 0.89 0.29 3ngbK1 THR 182 H -0.19 0.70 0.35 -0.55 8.28 8.58 3ngbK1 THR 182 HA -0.13 0.18 1.04 -0.75 4.39 4.73 3ngbK1 THR 182 HB -0.07 0.04 0.09 -0.04 4.32 4.34 3ngbK1 THR 182 HG23 -0.05 -0.03 -0.19 -0.04 1.22 0.91 3ngbK1 LEU 183 H -0.08 0.65 0.29 -0.55 8.37 8.68 3ngbK1 LEU 183 HA -0.02 0.09 0.68 -0.75 4.35 4.35 3ngbK1 LEU 183 HB2 0.05 0.06 -0.08 -0.04 1.64 1.63 3ngbK1 LEU 183 HB3 0.07 -0.04 -0.06 -0.04 1.64 1.57 3ngbK1 LEU 183 HG -0.05 0.02 -0.50 -0.04 1.64 1.07 3ngbK1 LEU 183 HD13 0.04 0.00 -0.16 -0.04 0.93 0.77 3ngbK1 LEU 183 HD23 -0.01 0.00 0.10 -0.04 0.89 0.94 3ngbK1 SER 184 H 0.02 0.14 0.14 -0.55 8.46 8.22 3ngbK1 SER 184 HA 0.00 0.04 0.53 -0.75 4.49 4.31 3ngbK1 SER 184 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 3ngbK1 SER 184 HB3 0.01 0.10 0.13 -0.04 3.93 4.13 3ngbK1 LYS 185 H 0.02 0.32 0.14 -0.55 8.42 8.35 3ngbK1 LYS 185 HA 0.09 0.10 0.35 -0.75 4.32 4.11 3ngbK1 LYS 185 HB2 0.02 0.46 0.23 -0.04 1.87 2.54 3ngbK1 LYS 185 HB3 0.04 -0.11 0.12 -0.04 1.79 1.80 3ngbK1 LYS 185 HG2 0.08 -0.08 -0.18 -0.04 1.46 1.23 3ngbK1 LYS 185 HG3 0.08 -0.04 0.01 -0.04 1.46 1.47 3ngbK1 LYS 185 HD2 0.02 0.54 0.02 -0.04 1.69 2.23 3ngbK1 LYS 185 HD3 0.03 -0.09 -0.02 -0.04 1.68 1.57 3ngbK1 LYS 185 HE2 0.05 -0.06 -0.11 -0.04 2.99 2.83 3ngbK1 LYS 185 HE3 0.03 -0.01 -0.11 -0.04 2.99 2.87 3ngbK1 ALA 186 H 0.05 0.04 -0.24 -0.55 8.40 7.71 3ngbK1 ALA 186 HA 0.06 0.12 0.38 -0.75 4.34 4.15 3ngbK1 ALA 186 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 3ngbK1 ASP 187 H 0.09 0.11 -0.34 -0.55 8.40 7.71 3ngbK1 ASP 187 HA 0.12 0.10 0.50 -0.75 4.63 4.60 3ngbK1 ASP 187 HB2 0.09 0.04 0.04 -0.04 2.71 2.85 3ngbK1 ASP 187 HB3 0.09 0.05 0.01 -0.04 2.70 2.81 3ngbK1 TYR 188 H 0.23 0.37 -0.31 -0.55 8.29 8.02 3ngbK1 TYR 188 HA 0.23 0.06 0.32 -0.75 4.56 4.41 3ngbK1 TYR 188 HB2 0.03 0.02 -0.08 -0.04 3.06 2.98 3ngbK1 TYR 188 HB3 0.04 0.07 0.01 -0.04 2.98 3.06 3ngbK1 TYR 188 HD2 -0.06 0.01 -0.09 -0.04 7.15 6.97 3ngbK1 TYR 188 HE2 -0.51 -0.04 -0.02 -0.04 6.85 6.25 3ngbK1 GLU 189 H 0.14 0.15 -0.66 -0.55 8.60 7.69 3ngbK1 GLU 189 HA 0.01 0.12 0.61 -0.75 4.29 4.28 3ngbK1 GLU 189 HB2 0.05 0.09 0.11 -0.04 2.09 2.30 3ngbK1 GLU 189 HB3 0.03 -0.06 0.00 -0.04 1.99 1.92 3ngbK1 GLU 189 HG2 0.11 0.44 0.06 -0.04 2.34 2.91 3ngbK1 GLU 189 HG3 0.06 -0.09 -0.01 -0.04 2.34 2.26 3ngbK1 LYS 190 H 0.05 0.20 -0.09 -0.55 8.42 8.03 3ngbK1 LYS 190 HA -0.11 0.08 0.35 -0.75 4.32 3.88 3ngbK1 LYS 190 HB2 -0.13 0.05 0.13 -0.04 1.87 1.88 3ngbK1 LYS 190 HB3 -0.23 -0.03 0.20 -0.04 1.79 1.70 3ngbK1 LYS 190 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.37 3ngbK1 LYS 190 HG3 -0.01 0.05 0.08 -0.04 1.46 1.54 3ngbK1 LYS 190 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.62 3ngbK1 LYS 190 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3ngbK1 LYS 190 HE2 -0.01 0.02 0.05 -0.04 2.99 3.01 3ngbK1 LYS 190 HE3 0.01 -0.04 0.02 -0.04 2.99 2.93 3ngbK1 HIS 191 H -0.01 0.54 -0.83 -0.55 8.41 7.56 3ngbK1 HIS 191 HA -0.12 0.04 0.57 -0.75 4.63 4.37 3ngbK1 HIS 191 HB2 -0.16 0.07 -0.22 -0.04 3.26 2.91 3ngbK1 HIS 191 HB3 -0.41 -0.11 -0.08 -0.04 3.20 2.56 3ngbK1 HIS 191 HD2 -0.14 -0.05 -0.04 -0.04 6.97 6.69 3ngbK1 HIS 191 HE1 -0.01 -0.08 -0.03 -0.04 7.75 7.58 3ngbK1 LYS 192 H -0.09 0.01 0.14 -0.55 8.42 7.93 3ngbK1 LYS 192 HA 0.01 0.22 1.10 -0.75 4.32 4.89 3ngbK1 LYS 192 HB2 -0.04 -0.07 0.18 -0.04 1.87 1.89 3ngbK1 LYS 192 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 3ngbK1 LYS 192 HG2 -0.01 0.11 -0.04 -0.04 1.46 1.47 3ngbK1 LYS 192 HG3 -0.04 -0.00 -0.21 -0.04 1.46 1.17 3ngbK1 LYS 192 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 3ngbK1 LYS 192 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 3ngbK1 LYS 192 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.96 3ngbK1 LYS 192 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.89 3ngbK1 VAL 193 H -0.13 0.02 0.23 -0.55 8.24 7.81 3ngbK1 VAL 193 HA -0.09 0.32 0.65 -0.75 4.13 4.26 3ngbK1 VAL 193 HB -0.11 -0.18 0.24 -0.04 2.12 2.03 3ngbK1 VAL 193 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.78 3ngbK1 VAL 193 HG23 -0.04 0.02 0.03 -0.04 0.95 0.91 3ngbK1 TYR 194 H -0.21 0.62 0.38 -0.55 8.29 8.53 3ngbK1 TYR 194 HA -0.07 0.12 1.01 -0.75 4.56 4.88 3ngbK1 TYR 194 HB2 -1.27 0.02 0.16 -0.04 3.06 1.93 3ngbK1 TYR 194 HB3 -0.06 0.04 0.02 -0.04 2.98 2.93 3ngbK1 TYR 194 HD2 -0.19 0.09 -0.14 -0.04 7.15 6.87 3ngbK1 TYR 194 HE2 -0.17 0.05 -0.20 -0.04 6.85 6.49 3ngbK1 ALA 195 H 0.05 0.69 0.26 -0.55 8.40 8.85 3ngbK1 ALA 195 HA 0.03 0.14 0.62 -0.75 4.34 4.38 3ngbK1 ALA 195 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 3ngbK1 CYS 196 H -0.10 0.07 -0.09 -0.55 8.50 7.83 3ngbK1 CYS 196 HA -0.60 0.11 0.58 -0.75 4.58 3.92 3ngbK1 CYS 196 HB2 -0.59 0.09 -0.20 -0.04 2.97 2.23 3ngbK1 CYS 196 HB3 -0.25 0.08 0.19 -0.04 2.97 2.95 3ngbK1 GLU 197 H -0.17 0.30 0.15 -0.55 8.60 8.33 3ngbK1 GLU 197 HA -0.11 0.17 0.62 -0.75 4.29 4.21 3ngbK1 GLU 197 HB2 -0.07 -0.10 0.09 -0.04 2.09 1.96 3ngbK1 GLU 197 HB3 -0.08 -0.01 0.12 -0.04 1.99 1.98 3ngbK1 GLU 197 HG2 -0.06 -0.04 -0.27 -0.04 2.34 1.93 3ngbK1 GLU 197 HG3 -0.06 0.27 -0.05 -0.04 2.34 2.46 3ngbK1 VAL 198 H -0.11 0.64 0.25 -0.55 8.24 8.47 3ngbK1 VAL 198 HA -0.12 0.25 1.01 -0.75 4.13 4.52 3ngbK1 VAL 198 HB -0.12 -0.05 0.09 -0.04 2.12 1.99 3ngbK1 VAL 198 HG13 -0.14 -0.04 -0.25 -0.04 0.97 0.50 3ngbK1 VAL 198 HG23 -0.18 0.04 -0.17 -0.04 0.95 0.60 3ngbK1 THR 199 H -0.07 0.38 0.21 -0.55 8.28 8.25 3ngbK1 THR 199 HA -0.03 0.14 1.00 -0.75 4.39 4.75 3ngbK1 THR 199 HB -0.03 0.05 -0.00 -0.04 4.32 4.29 3ngbK1 THR 199 HG23 -0.04 0.01 -0.15 -0.04 1.22 1.00 3ngbK1 HIS 200 H 0.03 0.30 0.16 -0.55 8.41 8.36 3ngbK1 HIS 200 HA -0.06 0.25 0.81 -0.75 4.63 4.87 3ngbK1 HIS 200 HB2 -0.14 0.01 -0.24 -0.04 3.26 2.85 3ngbK1 HIS 200 HB3 -0.06 -0.04 -0.04 -0.04 3.20 3.02 3ngbK1 HIS 200 HD2 -0.20 -0.02 -0.06 -0.04 6.97 6.65 3ngbK1 HIS 200 HE1 0.17 0.63 -0.02 -0.04 7.75 8.48 3ngbK1 GLN 201 H -0.95 0.27 0.17 -0.55 8.47 7.41 3ngbK1 GLN 201 HA -0.09 0.12 0.43 -0.75 4.36 4.07 3ngbK1 GLN 201 HB2 -0.21 0.00 0.15 -0.04 2.15 2.05 3ngbK1 GLN 201 HB3 -0.25 0.06 0.19 -0.04 2.02 1.98 3ngbK1 GLN 201 HG2 0.01 0.02 -0.15 -0.04 2.40 2.24 3ngbK1 GLN 201 HG3 -0.04 0.00 0.10 -0.04 2.39 2.42 3ngbK1 GLN 201 HE21 0.03 -0.02 0.03 -0.04 6.97 6.97 3ngbK1 GLN 201 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 3ngbK1 GLY 202 H 0.58 0.08 -0.16 -0.55 8.43 8.39 3ngbK1 GLY 202 HA2 0.10 0.14 0.49 -0.51 4.01 4.24 3ngbK1 GLY 202 HA3 0.20 0.03 0.10 -0.51 4.01 3.82 3ngbK1 LEU 203 H 0.10 0.32 -0.64 -0.55 8.37 7.61 3ngbK1 LEU 203 HA 0.02 0.11 0.85 -0.75 4.35 4.57 3ngbK1 LEU 203 HB2 0.03 0.02 0.06 -0.04 1.64 1.72 3ngbK1 LEU 203 HB3 -0.00 0.05 -0.14 -0.04 1.64 1.50 3ngbK1 LEU 203 HG 0.05 -0.11 -0.13 -0.04 1.64 1.40 3ngbK1 LEU 203 HD13 -0.04 -0.04 -0.04 -0.04 0.93 0.77 3ngbK1 LEU 203 HD23 -0.03 0.06 -0.03 -0.04 0.89 0.84 3ngbK1 ARG 204 H 0.01 0.11 0.13 -0.55 8.46 8.15 3ngbK1 ARG 204 HA 0.00 0.10 0.48 -0.75 4.34 4.17 3ngbK1 ARG 204 HB2 -0.00 0.01 0.01 -0.04 1.90 1.88 3ngbK1 ARG 204 HB3 0.00 0.02 0.11 -0.04 1.80 1.89 3ngbK1 ARG 204 HG2 -0.00 -0.01 0.22 -0.04 1.67 1.83 3ngbK1 ARG 204 HG3 -0.01 -0.08 0.15 -0.04 1.67 1.69 3ngbK1 ARG 204 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.21 3ngbK1 ARG 204 HD3 -0.00 0.02 0.06 -0.04 3.22 3.25 3ngbK1 SER 205 H -0.01 0.11 0.04 -0.55 8.46 8.05 3ngbK1 SER 205 HA -0.01 0.26 0.83 -0.75 4.49 4.82 3ngbK1 SER 205 HB2 -0.02 0.06 -0.03 -0.04 3.95 3.93 3ngbK1 SER 205 HB3 -0.01 0.01 -0.08 -0.04 3.93 3.81 3ngbK1 PRO 206 HA -0.03 0.10 0.52 -0.51 4.44 4.51 3ngbK1 PRO 206 HB2 -0.03 -0.03 0.13 -0.04 2.28 2.30 3ngbK1 PRO 206 HB3 -0.04 0.04 -0.03 -0.04 2.02 1.94 3ngbK1 PRO 206 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 3ngbK1 PRO 206 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 3ngbK1 PRO 206 HD2 -0.02 0.07 0.16 -0.04 3.68 3.85 3ngbK1 PRO 206 HD3 -0.02 0.24 0.16 -0.04 3.65 3.99 3ngbK1 VAL 207 H -0.05 0.09 0.37 -0.55 8.24 8.10 3ngbK1 VAL 207 HA -0.05 0.05 0.43 -0.75 4.13 3.80 3ngbK1 VAL 207 HB -0.09 -0.04 0.12 -0.04 2.12 2.07 3ngbK1 VAL 207 HG13 -0.07 -0.02 0.05 -0.04 0.97 0.89 3ngbK1 VAL 207 HG23 -0.06 0.02 0.16 -0.04 0.95 1.03 3ngbK1 THR 208 H -0.05 0.17 0.08 -0.55 8.28 7.94 3ngbK1 THR 208 HA -0.08 0.13 0.61 -0.75 4.39 4.29 3ngbK1 THR 208 HB -0.03 -0.01 0.10 -0.04 4.32 4.34 3ngbK1 THR 208 HG23 -0.04 -0.04 -0.19 -0.04 1.22 0.91 3ngbK1 LYS 209 H -0.09 0.37 0.02 -0.55 8.42 8.17 3ngbK1 LYS 209 HA 0.00 0.13 0.89 -0.75 4.32 4.59 3ngbK1 LYS 209 HB2 -0.06 0.04 0.06 -0.04 1.87 1.87 3ngbK1 LYS 209 HB3 0.02 0.03 -0.12 -0.04 1.79 1.67 3ngbK1 LYS 209 HG2 -0.07 -0.09 -0.09 -0.04 1.46 1.17 3ngbK1 LYS 209 HG3 -0.06 0.12 -0.19 -0.04 1.46 1.28 3ngbK1 LYS 209 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3ngbK1 LYS 209 HD3 0.00 0.00 0.10 -0.04 1.68 1.75 3ngbK1 LYS 209 HE2 -0.00 -0.03 0.04 -0.04 2.99 2.96 3ngbK1 LYS 209 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.88 3ngbK1 SER 210 H 0.07 0.23 0.18 -0.55 8.46 8.39 3ngbK1 SER 210 HA 0.15 0.47 0.95 -0.75 4.49 5.31 3ngbK1 SER 210 HB2 0.01 -0.10 -0.15 -0.04 3.95 3.67 3ngbK1 SER 210 HB3 0.02 -0.15 -0.20 -0.04 3.93 3.56 3ngbK1 PHE 211 H -0.10 0.26 0.26 -0.55 8.34 8.21 3ngbK1 PHE 211 HA 0.07 0.06 0.50 -0.75 4.62 4.49 3ngbK1 PHE 211 HB2 0.08 0.05 0.16 -0.04 3.15 3.40 3ngbK1 PHE 211 HB3 0.07 0.13 -0.16 -0.04 3.06 3.06 3ngbK1 PHE 211 HD2 0.13 0.14 -0.29 -0.04 7.28 7.22 3ngbK1 PHE 211 HE2 0.17 -0.01 -0.13 -0.04 7.38 7.37 3ngbK1 PHE 211 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 3ngbK1 ASN 212 H 0.26 0.16 0.16 -0.55 8.53 8.57 3ngbK1 ASN 212 HA 0.06 0.43 0.97 -0.75 4.76 5.47 3ngbK1 ASN 212 HB2 0.11 -0.01 0.05 -0.04 2.88 2.98 3ngbK1 ASN 212 HB3 0.07 0.05 0.04 -0.04 2.79 2.91 3ngbK1 ASN 212 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.90 3ngbK1 ASN 212 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 3ngbK1 ARG 213 H 0.11 0.20 0.30 -0.55 8.46 8.51 3ngbK1 ARG 213 HA 0.23 -0.01 0.41 -0.75 4.34 4.22 3ngbK1 ARG 213 HB2 -0.01 0.18 0.29 -0.04 1.90 2.33 3ngbK1 ARG 213 HB3 0.03 -0.07 0.18 -0.04 1.80 1.91 3ngbK1 ARG 213 HG2 0.07 -0.08 -0.04 -0.04 1.67 1.58 3ngbK1 ARG 213 HG3 -0.26 -0.02 0.12 -0.04 1.67 1.47 3ngbK1 ARG 213 HD2 -0.06 -0.07 0.08 -0.04 3.22 3.13 3ngbK1 ARG 213 HD3 -0.14 0.31 0.25 -0.04 3.22 3.60 3ngbK1 GLY 214 H 0.22 0.13 0.19 -0.55 8.43 8.43 3ngbK1 GLY 214 HA2 0.11 -0.01 0.32 -0.51 4.01 3.93 3ngbK1 GLY 214 HA3 0.09 0.01 0.34 -0.51 4.01 3.95 3ngbK1 GLU 215 H 0.17 0.32 -0.18 -0.55 8.60 8.36 3ngbK1 GLU 215 HA 0.07 0.09 0.94 -0.75 4.29 4.63 3ngbK1 GLU 215 HB2 0.10 0.09 -0.16 -0.04 2.09 2.08 3ngbK1 GLU 215 HB3 0.16 0.11 0.07 -0.04 1.99 2.29 3ngbK1 GLU 215 HG2 0.08 -0.02 -0.23 -0.04 2.34 2.14 3ngbK1 GLU 215 HG3 0.06 -0.05 0.03 -0.04 2.34 2.34 3ngbK1 CYS 216 H 0.04 0.13 0.04 -0.55 8.50 8.16 3ngbK1 CYS 216 HA 0.00 0.25 0.66 -0.75 4.58 4.74 3ngbK1 CYS 216 HB2 -0.01 0.02 0.06 -0.04 2.97 3.00 3ngbK1 CYS 216 HB3 -0.00 0.06 -0.18 -0.04 2.97 2.80