============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 27 0.840 -25.638 62.245 -24.768 -99.200 -91.000 PHE 29 1.000 -28.340 56.184 -23.617 -99.200 -91.000 TRP 36 1.040 -20.126 49.825 -27.522 -99.200 -91.000 TRP6 36 1.020 -19.151 50.118 -25.394 -99.200 -91.000 TRP 47 1.040 -18.322 51.666 -36.076 -99.200 -91.000 TRP6 47 1.020 -19.680 50.252 -37.387 -99.200 -91.000 TRP 50 1.040 -24.353 52.489 -36.494 -99.200 -91.000 TRP6 50 1.020 -26.659 51.987 -36.457 -99.200 -91.000 TYR 60 0.840 -24.602 43.823 -33.310 -99.200 -91.000 TYR 75 0.840 -35.540 56.073 -14.895 -99.200 -91.000 PHE 80 1.000 -25.710 47.829 -19.773 -99.200 -91.000 TYR 94 0.840 -12.693 45.646 -26.528 -99.200 -91.000 PHE 95 1.000 -10.538 54.245 -25.956 -99.200 -91.000 TYR 104 0.840 -20.701 62.679 -40.363 -99.200 -91.000 TRP 106 1.040 -20.215 57.702 -39.511 -99.200 -91.000 TRP6 106 1.020 -19.911 55.493 -38.740 -99.200 -91.000 PHE 108 1.000 -16.789 57.727 -33.935 -99.200 -91.000 HIS 110 0.900 -18.819 65.043 -26.731 -99.200 -91.000 TRP 111 1.040 -13.002 59.415 -28.857 -99.200 -91.000 TRP6 111 1.020 -12.312 57.370 -29.809 -99.200 -91.000 PHE 130 1.000 17.148 29.096 -35.455 -99.200 -91.000 TYR 153 0.840 9.333 35.447 -28.932 -99.200 -91.000 PHE 154 1.000 0.887 34.338 -28.827 -99.200 -91.000 TRP 162 1.040 24.210 39.670 -25.405 -99.200 -91.000 TRP6 162 1.020 24.833 38.148 -27.096 -99.200 -91.000 HIS 172 0.900 22.546 49.176 -29.679 -99.200 -91.000 PHE 174 1.000 18.127 45.824 -33.474 -99.200 -91.000 TYR 184 0.840 4.212 38.827 -30.366 -99.200 -91.000 TYR 202 0.840 32.057 37.981 -27.000 -99.200 -91.000 HIS 208 0.900 7.966 32.315 -24.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ngbB1 GLN 1 HA 0.03 -0.04 0.15 -0.75 4.36 3.75 3ngbB1 GLN 1 HB2 0.03 0.04 0.09 -0.04 2.15 2.27 3ngbB1 GLN 1 HB3 0.03 -0.09 0.01 -0.04 2.02 1.92 3ngbB1 GLN 1 HG2 0.02 -0.00 0.04 -0.04 2.40 2.42 3ngbB1 GLN 1 HG3 0.02 -0.00 0.05 -0.04 2.39 2.43 3ngbB1 GLN 1 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 3ngbB1 GLN 1 HE22 0.01 0.00 0.02 -0.04 7.69 7.69 3ngbB1 VAL 2 H 0.03 0.13 0.10 -0.55 8.24 7.95 3ngbB1 VAL 2 HA 0.06 0.13 0.49 -0.75 4.13 4.06 3ngbB1 VAL 2 HB -0.22 -0.02 0.15 -0.04 2.12 1.99 3ngbB1 VAL 2 HG13 -0.72 -0.01 -0.19 -0.04 0.97 0.01 3ngbB1 VAL 2 HG23 -0.15 -0.01 0.01 -0.04 0.95 0.77 3ngbB1 GLN 3 H 0.08 0.47 0.34 -0.55 8.47 8.81 3ngbB1 GLN 3 HA 0.08 0.11 0.83 -0.75 4.36 4.63 3ngbB1 GLN 3 HB2 0.05 0.13 -0.27 -0.04 2.15 2.02 3ngbB1 GLN 3 HB3 0.04 -0.08 0.03 -0.04 2.02 1.98 3ngbB1 GLN 3 HG2 0.05 -0.01 -0.25 -0.04 2.40 2.15 3ngbB1 GLN 3 HG3 0.07 0.02 0.04 -0.04 2.39 2.48 3ngbB1 GLN 3 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.89 3ngbB1 GLN 3 HE22 0.05 0.02 -0.03 -0.04 7.69 7.69 3ngbB1 LEU 4 H 0.09 0.25 0.10 -0.55 8.37 8.26 3ngbB1 LEU 4 HA 0.04 0.27 0.99 -0.75 4.35 4.91 3ngbB1 LEU 4 HB2 0.06 0.05 -0.21 -0.04 1.64 1.50 3ngbB1 LEU 4 HB3 0.00 -0.07 -0.16 -0.04 1.64 1.38 3ngbB1 LEU 4 HG -0.02 0.01 -0.22 -0.04 1.64 1.38 3ngbB1 LEU 4 HD13 0.07 0.04 -0.40 -0.04 0.93 0.61 3ngbB1 LEU 4 HD23 -0.10 0.01 -0.39 -0.04 0.89 0.37 3ngbB1 VAL 5 H 0.02 0.86 0.31 -0.55 8.24 8.88 3ngbB1 VAL 5 HA 0.05 0.11 1.06 -0.75 4.13 4.60 3ngbB1 VAL 5 HB 0.01 0.00 0.17 -0.04 2.12 2.26 3ngbB1 VAL 5 HG13 0.02 0.00 -0.09 -0.04 0.97 0.87 3ngbB1 VAL 5 HG23 0.02 0.01 -0.15 -0.04 0.95 0.79 3ngbB1 GLN 6 H 0.06 0.14 0.25 -0.55 8.47 8.38 3ngbB1 GLN 6 HA 0.08 0.36 1.11 -0.75 4.36 5.16 3ngbB1 GLN 6 HB2 0.08 0.03 0.03 -0.04 2.15 2.25 3ngbB1 GLN 6 HB3 0.14 0.04 0.10 -0.04 2.02 2.26 3ngbB1 GLN 6 HG2 0.07 0.09 -0.08 -0.04 2.40 2.44 3ngbB1 GLN 6 HG3 0.08 -0.12 -0.08 -0.04 2.39 2.24 3ngbB1 GLN 6 HE21 0.17 0.48 0.12 -0.04 6.97 7.70 3ngbB1 GLN 6 HE22 0.21 0.08 -0.06 -0.04 7.69 7.88 3ngbB1 SER 7 H 0.10 0.20 0.27 -0.55 8.46 8.48 3ngbB1 SER 7 HA 0.04 0.07 0.46 -0.75 4.49 4.31 3ngbB1 SER 7 HB2 0.04 -0.04 0.27 -0.04 3.95 4.18 3ngbB1 SER 7 HB3 0.06 -0.18 0.27 -0.04 3.93 4.05 3ngbB1 GLY 8 H 0.02 0.04 0.19 -0.55 8.43 8.14 3ngbB1 GLY 8 HA2 0.02 0.16 0.63 -0.51 4.01 4.30 3ngbB1 GLY 8 HA3 0.02 0.01 0.38 -0.51 4.01 3.91 3ngbB1 GLY 9 H 0.01 0.06 0.21 -0.55 8.43 8.16 3ngbB1 GLY 9 HA2 0.01 0.19 0.57 -0.51 4.01 4.27 3ngbB1 GLY 9 HA3 0.01 -0.01 0.39 -0.51 4.01 3.88 3ngbB1 GLN 10 H -0.00 0.59 0.36 -0.55 8.47 8.88 3ngbB1 GLN 10 HA -0.01 0.13 0.92 -0.75 4.36 4.65 3ngbB1 GLN 10 HB2 -0.04 -0.03 0.03 -0.04 2.15 2.06 3ngbB1 GLN 10 HB3 -0.03 -0.00 -0.03 -0.04 2.02 1.91 3ngbB1 GLN 10 HG2 -0.02 0.01 -0.15 -0.04 2.40 2.20 3ngbB1 GLN 10 HG3 -0.02 0.08 -0.50 -0.04 2.39 1.90 3ngbB1 GLN 10 HE21 -0.06 0.35 0.05 -0.04 6.97 7.26 3ngbB1 GLN 10 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 3ngbB1 MET 11 H -0.01 0.20 0.13 -0.55 8.47 8.24 3ngbB1 MET 11 HA 0.00 0.21 1.07 -0.75 4.52 5.05 3ngbB1 MET 11 HB2 -0.00 -0.03 0.20 -0.04 2.15 2.28 3ngbB1 MET 11 HB3 0.00 0.06 0.09 -0.04 2.03 2.13 3ngbB1 MET 11 HG2 0.00 0.02 -0.12 -0.04 2.63 2.49 3ngbB1 MET 11 HG3 -0.00 -0.03 -0.07 -0.04 2.56 2.42 3ngbB1 MET 11 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 3ngbB1 LYS 12 H 0.00 0.55 0.17 -0.55 8.42 8.59 3ngbB1 LYS 12 HA -0.01 0.13 0.77 -0.75 4.32 4.46 3ngbB1 LYS 12 HB2 -0.02 0.01 -0.15 -0.04 1.87 1.67 3ngbB1 LYS 12 HB3 -0.02 0.05 -0.20 -0.04 1.79 1.59 3ngbB1 LYS 12 HG2 -0.05 -0.01 -0.28 -0.04 1.46 1.08 3ngbB1 LYS 12 HG3 -0.03 -0.01 -0.08 -0.04 1.46 1.29 3ngbB1 LYS 12 HD2 -0.02 0.11 -0.42 -0.04 1.69 1.32 3ngbB1 LYS 12 HD3 -0.04 -0.06 -0.34 -0.04 1.68 1.21 3ngbB1 LYS 12 HE2 -0.04 -0.03 -0.04 -0.04 2.99 2.84 3ngbB1 LYS 12 HE3 -0.06 -0.05 -0.01 -0.04 2.99 2.82 3ngbB1 LYS 13 H -0.01 0.12 0.14 -0.55 8.42 8.12 3ngbB1 LYS 13 HA 0.01 0.34 0.86 -0.75 4.32 4.78 3ngbB1 LYS 13 HB2 -0.00 -0.08 0.09 -0.04 1.87 1.83 3ngbB1 LYS 13 HB3 0.01 0.08 0.09 -0.04 1.79 1.93 3ngbB1 LYS 13 HG2 0.01 0.14 -0.00 -0.04 1.46 1.56 3ngbB1 LYS 13 HG3 -0.00 -0.06 -0.19 -0.04 1.46 1.17 3ngbB1 LYS 13 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 3ngbB1 LYS 13 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 3ngbB1 LYS 13 HE2 0.00 0.04 -0.02 -0.04 2.99 2.96 3ngbB1 LYS 13 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 3ngbB1 PRO 14 HA 0.01 0.09 0.16 -0.51 4.44 4.19 3ngbB1 PRO 14 HB2 0.01 0.00 0.02 -0.04 2.28 2.28 3ngbB1 PRO 14 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 3ngbB1 PRO 14 HG2 0.04 -0.02 0.11 -0.04 2.03 2.12 3ngbB1 PRO 14 HG3 0.04 -0.00 -0.09 -0.04 2.03 1.94 3ngbB1 PRO 14 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 3ngbB1 PRO 14 HD3 0.03 0.43 0.04 -0.04 3.65 4.10 3ngbB1 GLY 15 H -0.01 0.52 0.15 -0.55 8.43 8.55 3ngbB1 GLY 15 HA2 -0.01 -0.02 0.43 -0.51 4.01 3.89 3ngbB1 GLY 15 HA3 -0.01 0.11 0.62 -0.51 4.01 4.22 3ngbB1 GLU 16 H -0.01 0.49 -0.53 -0.55 8.60 8.00 3ngbB1 GLU 16 HA -0.03 0.04 0.47 -0.75 4.29 4.02 3ngbB1 GLU 16 HB2 -0.02 0.06 0.06 -0.04 2.09 2.15 3ngbB1 GLU 16 HB3 -0.03 -0.03 0.18 -0.04 1.99 2.07 3ngbB1 GLU 16 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 3ngbB1 GLU 16 HG3 -0.01 0.17 -0.02 -0.04 2.34 2.43 3ngbB1 SER 17 H -0.05 0.18 0.22 -0.55 8.46 8.27 3ngbB1 SER 17 HA -0.07 0.35 0.94 -0.75 4.49 4.96 3ngbB1 SER 17 HB2 -0.08 0.06 -0.11 -0.04 3.95 3.77 3ngbB1 SER 17 HB3 -0.06 -0.08 -0.03 -0.04 3.93 3.72 3ngbB1 MET 18 H -0.12 0.45 0.28 -0.55 8.47 8.53 3ngbB1 MET 18 HA -0.10 0.18 0.94 -0.75 4.52 4.79 3ngbB1 MET 18 HB2 -0.17 0.02 0.01 -0.04 2.15 1.96 3ngbB1 MET 18 HB3 -0.15 0.01 -0.10 -0.04 2.03 1.75 3ngbB1 MET 18 HG2 -0.24 0.00 0.09 -0.04 2.63 2.45 3ngbB1 MET 18 HG3 -0.30 0.01 -0.34 -0.04 2.56 1.89 3ngbB1 MET 18 HE3 -0.19 0.03 -0.09 -0.04 2.10 1.80 3ngbB1 ARG 19 H -0.10 0.24 0.15 -0.55 8.46 8.20 3ngbB1 ARG 19 HA -0.14 0.46 0.92 -0.75 4.34 4.83 3ngbB1 ARG 19 HB2 -0.06 -0.04 0.05 -0.04 1.90 1.81 3ngbB1 ARG 19 HB3 -0.02 -0.03 -0.06 -0.04 1.80 1.65 3ngbB1 ARG 19 HG2 -0.09 0.04 0.00 -0.04 1.67 1.58 3ngbB1 ARG 19 HG3 -0.09 0.01 -0.32 -0.04 1.67 1.24 3ngbB1 ARG 19 HD2 -0.09 -0.01 -0.10 -0.04 3.22 2.98 3ngbB1 ARG 19 HD3 -0.07 -0.01 -0.10 -0.04 3.22 3.00 3ngbB1 ILE 20 H -0.19 0.50 0.31 -0.55 8.25 8.32 3ngbB1 ILE 20 HA -0.00 0.16 0.96 -0.75 4.18 4.55 3ngbB1 ILE 20 HB 0.04 0.01 0.01 -0.04 1.89 1.91 3ngbB1 ILE 20 HG12 -0.41 0.04 0.03 -0.04 1.49 1.11 3ngbB1 ILE 20 HG13 -0.66 -0.04 -0.08 -0.04 1.21 0.40 3ngbB1 ILE 20 HG23 -0.10 0.02 -0.15 -0.04 0.93 0.65 3ngbB1 ILE 20 HD13 -0.29 0.01 -0.12 -0.04 0.88 0.44 3ngbB1 SER 21 H 0.09 0.08 0.25 -0.55 8.46 8.34 3ngbB1 SER 21 HA 0.02 0.36 1.11 -0.75 4.49 5.22 3ngbB1 SER 21 HB2 -0.25 0.03 0.04 -0.04 3.95 3.74 3ngbB1 SER 21 HB3 0.14 -0.02 -0.04 -0.04 3.93 3.97 3ngbB1 CYS 22 H -0.05 0.58 0.23 -0.55 8.50 8.71 3ngbB1 CYS 22 HA 0.04 0.28 0.86 -0.75 4.58 5.00 3ngbB1 CYS 22 HB2 -0.10 0.01 -0.19 -0.04 2.97 2.64 3ngbB1 CYS 22 HB3 -0.04 -0.05 0.10 -0.04 2.97 2.94 3ngbB1 ARG 23 H -0.02 0.68 0.28 -0.55 8.46 8.85 3ngbB1 ARG 23 HA -0.12 0.17 0.94 -0.75 4.34 4.57 3ngbB1 ARG 23 HB2 -0.07 -0.09 0.08 -0.04 1.90 1.79 3ngbB1 ARG 23 HB3 -0.03 -0.05 0.18 -0.04 1.80 1.86 3ngbB1 ARG 23 HG2 -0.09 0.06 -0.21 -0.04 1.67 1.39 3ngbB1 ARG 23 HG3 -0.13 0.16 0.01 -0.04 1.67 1.67 3ngbB1 ARG 23 HD2 -0.07 0.03 -0.01 -0.04 3.22 3.13 3ngbB1 ARG 23 HD3 -0.04 -0.07 -0.02 -0.04 3.22 3.05 3ngbB1 ALA 24 H -0.09 0.73 0.48 -0.55 8.40 8.97 3ngbB1 ALA 24 HA 0.05 0.24 1.07 -0.75 4.34 4.93 3ngbB1 ALA 24 HB3 0.20 -0.02 0.02 -0.04 1.41 1.57 3ngbB1 SER 25 H 0.04 0.58 0.41 -0.55 8.46 8.95 3ngbB1 SER 25 HA -0.13 0.11 0.75 -0.75 4.49 4.47 3ngbB1 SER 25 HB2 -0.04 -0.09 0.14 -0.04 3.95 3.93 3ngbB1 SER 25 HB3 -0.05 0.06 -0.07 -0.04 3.93 3.82 3ngbB1 GLY 26 H -0.04 0.14 0.13 -0.55 8.43 8.12 3ngbB1 GLY 26 HA2 0.03 0.01 0.23 -0.51 4.01 3.77 3ngbB1 GLY 26 HA3 0.08 0.19 0.18 -0.51 4.01 3.94 3ngbB1 TYR 27 H -0.14 0.20 -0.23 -0.55 8.29 7.57 3ngbB1 TYR 27 HA -0.02 0.10 0.48 -0.75 4.56 4.36 3ngbB1 TYR 27 HB2 -0.05 -0.09 0.08 -0.04 3.06 2.96 3ngbB1 TYR 27 HB3 -0.07 0.16 -0.29 -0.04 2.98 2.74 3ngbB1 TYR 27 HD2 -0.07 0.09 -0.30 -0.04 7.15 6.82 3ngbB1 TYR 27 HE2 -0.11 0.04 -0.14 -0.04 6.85 6.60 3ngbB1 GLU 28 H 0.14 0.16 0.09 -0.55 8.60 8.45 3ngbB1 GLU 28 HA -0.04 0.10 0.63 -0.75 4.29 4.23 3ngbB1 GLU 28 HB2 0.07 -0.01 0.16 -0.04 2.09 2.27 3ngbB1 GLU 28 HB3 0.03 -0.03 0.02 -0.04 1.99 1.97 3ngbB1 GLU 28 HG2 0.04 -0.00 0.05 -0.04 2.34 2.38 3ngbB1 GLU 28 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 3ngbB1 PHE 29 H 0.01 0.22 0.20 -0.55 8.34 8.21 3ngbB1 PHE 29 HA -0.28 0.12 0.21 -0.75 4.62 3.91 3ngbB1 PHE 29 HB2 -0.23 0.10 0.17 -0.04 3.15 3.16 3ngbB1 PHE 29 HB3 -0.09 -0.04 0.12 -0.04 3.06 3.00 3ngbB1 PHE 29 HD2 -0.14 -0.02 -0.08 -0.04 7.28 7.00 3ngbB1 PHE 29 HE2 -0.02 0.01 -0.17 -0.04 7.38 7.15 3ngbB1 PHE 29 HZ -0.02 -0.01 -0.34 -0.04 7.32 6.91 3ngbB1 ILE 30 H 0.08 0.05 -0.16 -0.55 8.25 7.67 3ngbB1 ILE 30 HA -0.05 0.08 0.25 -0.75 4.18 3.70 3ngbB1 ILE 30 HB 0.03 -0.00 0.05 -0.04 1.89 1.93 3ngbB1 ILE 30 HG12 0.05 -0.09 -0.05 -0.04 1.49 1.35 3ngbB1 ILE 30 HG13 0.02 0.08 -0.32 -0.04 1.21 0.95 3ngbB1 ILE 30 HG23 0.12 0.00 -0.07 -0.04 0.93 0.94 3ngbB1 ILE 30 HD13 0.04 0.00 -0.04 -0.04 0.88 0.83 3ngbB1 ASP 31 H 0.02 0.28 -0.64 -0.55 8.40 7.51 3ngbB1 ASP 31 HA -0.03 0.09 0.58 -0.75 4.63 4.53 3ngbB1 ASP 31 HB2 0.07 0.17 0.13 -0.04 2.71 3.03 3ngbB1 ASP 31 HB3 -0.00 -0.04 -0.02 -0.04 2.70 2.59 3ngbB1 CYS 32 H 0.02 0.20 0.01 -0.55 8.50 8.18 3ngbB1 CYS 32 HA -0.15 0.11 0.69 -0.75 4.58 4.48 3ngbB1 CYS 32 HB2 -0.12 0.03 -0.01 -0.04 2.97 2.83 3ngbB1 CYS 32 HB3 -0.23 0.08 -0.03 -0.04 2.97 2.75 3ngbB1 THR 33 H -0.24 0.08 0.16 -0.55 8.28 7.73 3ngbB1 THR 33 HA -0.19 0.23 0.91 -0.75 4.39 4.58 3ngbB1 THR 33 HB -0.32 0.05 -0.06 -0.04 4.32 3.95 3ngbB1 THR 33 HG23 -0.38 -0.00 -0.02 -0.04 1.22 0.77 3ngbB1 LEU 34 H -0.09 0.62 0.37 -0.55 8.37 8.72 3ngbB1 LEU 34 HA -0.22 0.31 1.00 -0.75 4.35 4.68 3ngbB1 LEU 34 HB2 -0.13 0.02 0.11 -0.04 1.64 1.60 3ngbB1 LEU 34 HB3 -0.25 -0.01 -0.04 -0.04 1.64 1.30 3ngbB1 LEU 34 HG -0.25 0.03 -0.07 -0.04 1.64 1.31 3ngbB1 LEU 34 HD13 -0.16 0.03 -0.29 -0.04 0.93 0.48 3ngbB1 LEU 34 HD23 -0.05 -0.02 -0.08 -0.04 0.89 0.71 3ngbB1 ASN 35 H -0.38 0.50 0.39 -0.55 8.53 8.49 3ngbB1 ASN 35 HA 0.05 0.26 1.10 -0.75 4.76 5.42 3ngbB1 ASN 35 HB2 -0.51 -0.04 -0.04 -0.04 2.88 2.25 3ngbB1 ASN 35 HB3 0.17 -0.03 -0.02 -0.04 2.79 2.87 3ngbB1 ASN 35 HD21 -0.18 -0.01 -0.28 -0.04 7.03 6.52 3ngbB1 ASN 35 HD22 -0.24 0.24 -0.10 -0.04 7.74 7.60 3ngbB1 TRP 36 H 0.01 0.46 0.29 -0.55 7.97 8.19 3ngbB1 TRP 36 HA -0.05 0.37 1.10 -0.75 4.62 5.29 3ngbB1 TRP 36 HB2 -0.10 -0.05 0.10 -0.04 3.23 3.14 3ngbB1 TRP 36 HB3 0.03 0.02 -0.03 -0.04 3.23 3.21 3ngbB1 TRP 36 HD1 -0.01 0.02 -0.25 -0.04 7.22 6.93 3ngbB1 TRP 36 HE1 0.03 0.02 -0.24 -0.04 10.20 9.97 3ngbB1 TRP 36 HE3 0.10 0.13 -0.20 -0.04 7.59 7.57 3ngbB1 TRP 36 HZ2 -0.02 -0.03 -0.44 -0.04 7.44 6.90 3ngbB1 TRP 36 HZ3 0.04 -0.02 -0.37 -0.04 7.13 6.75 3ngbB1 TRP 36 HH2 -0.01 -0.02 -0.60 -0.04 7.19 6.52 3ngbB1 ILE 37 H 0.18 0.53 0.19 -0.55 8.25 8.60 3ngbB1 ILE 37 HA 0.20 0.31 1.13 -0.75 4.18 5.06 3ngbB1 ILE 37 HB 0.27 -0.02 -0.05 -0.04 1.89 2.05 3ngbB1 ILE 37 HG12 -0.29 -0.07 -0.35 -0.04 1.49 0.74 3ngbB1 ILE 37 HG13 -0.34 0.04 -0.20 -0.04 1.21 0.67 3ngbB1 ILE 37 HG23 0.36 0.00 -0.28 -0.04 0.93 0.97 3ngbB1 ILE 37 HD13 0.39 0.03 -0.24 -0.04 0.88 1.02 3ngbB1 ARG 38 H 0.13 0.55 0.31 -0.55 8.46 8.90 3ngbB1 ARG 38 HA 0.02 0.34 1.09 -0.75 4.34 5.04 3ngbB1 ARG 38 HB2 -0.69 0.01 -0.19 -0.04 1.90 0.99 3ngbB1 ARG 38 HB3 -0.60 -0.03 -0.15 -0.04 1.80 0.98 3ngbB1 ARG 38 HG2 -0.01 0.01 0.05 -0.04 1.67 1.68 3ngbB1 ARG 38 HG3 -0.06 -0.02 -0.06 -0.04 1.67 1.49 3ngbB1 ARG 38 HD2 -0.22 0.08 -0.19 -0.04 3.22 2.85 3ngbB1 ARG 38 HD3 -0.06 -0.02 -0.13 -0.04 3.22 2.97 3ngbB1 LEU 39 H 0.12 0.57 0.20 -0.55 8.37 8.70 3ngbB1 LEU 39 HA 0.10 0.19 0.97 -0.75 4.35 4.86 3ngbB1 LEU 39 HB2 0.21 -0.02 0.16 -0.04 1.64 1.95 3ngbB1 LEU 39 HB3 0.12 0.05 -0.01 -0.04 1.64 1.75 3ngbB1 LEU 39 HG 0.45 0.06 -0.08 -0.04 1.64 2.03 3ngbB1 LEU 39 HD13 -0.03 0.00 -0.05 -0.04 0.93 0.81 3ngbB1 LEU 39 HD23 0.25 -0.03 -0.41 -0.04 0.89 0.66 3ngbB1 ALA 40 H 0.04 0.24 -0.02 -0.55 8.40 8.11 3ngbB1 ALA 40 HA 0.04 0.11 0.90 -0.75 4.34 4.63 3ngbB1 ALA 40 HB3 0.04 0.04 0.05 -0.04 1.41 1.49 3ngbB1 PRO 41 HA 0.05 -0.03 0.38 -0.51 4.44 4.33 3ngbB1 PRO 41 HB2 0.06 0.03 0.06 -0.04 2.28 2.38 3ngbB1 PRO 41 HB3 0.05 -0.00 0.07 -0.04 2.02 2.10 3ngbB1 PRO 41 HG2 0.05 0.02 0.06 -0.04 2.03 2.12 3ngbB1 PRO 41 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 3ngbB1 PRO 41 HD2 0.06 0.16 0.17 -0.04 3.68 4.03 3ngbB1 PRO 41 HD3 0.05 0.16 0.25 -0.04 3.65 4.07 3ngbB1 GLY 42 H 0.05 0.08 0.21 -0.55 8.43 8.22 3ngbB1 GLY 42 HA2 0.05 -0.04 0.33 -0.51 4.01 3.84 3ngbB1 GLY 42 HA3 0.06 0.08 0.49 -0.51 4.01 4.13 3ngbB1 LYS 43 H 0.05 0.28 0.06 -0.55 8.42 8.26 3ngbB1 LYS 43 HA 0.05 0.08 0.70 -0.75 4.32 4.40 3ngbB1 LYS 43 HB2 0.05 0.08 -0.09 -0.04 1.87 1.88 3ngbB1 LYS 43 HB3 0.05 -0.01 0.05 -0.04 1.79 1.85 3ngbB1 LYS 43 HG2 0.04 0.00 -0.01 -0.04 1.46 1.45 3ngbB1 LYS 43 HG3 0.05 0.07 -0.59 -0.04 1.46 0.95 3ngbB1 LYS 43 HD2 0.05 -0.00 -0.09 -0.04 1.69 1.61 3ngbB1 LYS 43 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 3ngbB1 LYS 43 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.92 3ngbB1 LYS 43 HE3 0.06 0.03 -0.06 -0.04 2.99 2.98 3ngbB1 ARG 44 H 0.05 0.09 0.12 -0.55 8.46 8.17 3ngbB1 ARG 44 HA 0.06 0.07 0.60 -0.75 4.34 4.32 3ngbB1 ARG 44 HB2 0.07 -0.03 0.11 -0.04 1.90 2.00 3ngbB1 ARG 44 HB3 0.08 0.10 0.05 -0.04 1.80 2.00 3ngbB1 ARG 44 HG2 0.05 0.00 0.05 -0.04 1.67 1.72 3ngbB1 ARG 44 HG3 0.04 -0.04 0.06 -0.04 1.67 1.69 3ngbB1 ARG 44 HD2 0.05 -0.01 0.04 -0.04 3.22 3.26 3ngbB1 ARG 44 HD3 0.05 0.01 0.03 -0.04 3.22 3.27 3ngbB1 PRO 45 HA 0.15 0.12 0.54 -0.51 4.44 4.74 3ngbB1 PRO 45 HB2 0.21 -0.04 -0.02 -0.04 2.28 2.38 3ngbB1 PRO 45 HB3 0.24 0.01 -0.02 -0.04 2.02 2.21 3ngbB1 PRO 45 HG2 0.11 0.00 0.06 -0.04 2.03 2.16 3ngbB1 PRO 45 HG3 0.10 0.05 0.07 -0.04 2.03 2.21 3ngbB1 PRO 45 HD2 0.09 0.02 0.24 -0.04 3.68 3.99 3ngbB1 PRO 45 HD3 0.07 0.24 0.26 -0.04 3.65 4.17 3ngbB1 GLU 46 H 0.17 0.49 0.27 -0.55 8.60 8.99 3ngbB1 GLU 46 HA 0.21 0.14 0.99 -0.75 4.29 4.88 3ngbB1 GLU 46 HB2 0.11 0.13 -0.05 -0.04 2.09 2.24 3ngbB1 GLU 46 HB3 0.09 -0.02 0.15 -0.04 1.99 2.17 3ngbB1 GLU 46 HG2 0.13 -0.03 -0.40 -0.04 2.34 2.00 3ngbB1 GLU 46 HG3 0.16 -0.02 -0.02 -0.04 2.34 2.41 3ngbB1 TRP 47 H 0.43 0.18 0.12 -0.55 7.97 8.16 3ngbB1 TRP 47 HA 0.21 0.13 0.80 -0.75 4.62 5.01 3ngbB1 TRP 47 HB2 0.32 0.02 0.03 -0.04 3.23 3.57 3ngbB1 TRP 47 HB3 0.21 -0.00 0.16 -0.04 3.23 3.56 3ngbB1 TRP 47 HD1 0.41 0.03 -0.10 -0.04 7.22 7.51 3ngbB1 TRP 47 HE1 0.37 0.04 -0.22 -0.04 10.20 10.34 3ngbB1 TRP 47 HE3 0.17 -0.00 -0.06 -0.04 7.59 7.66 3ngbB1 TRP 47 HZ2 0.27 -0.02 -0.06 -0.04 7.44 7.58 3ngbB1 TRP 47 HZ3 0.10 -0.03 -0.17 -0.04 7.13 6.99 3ngbB1 TRP 47 HH2 -0.08 0.05 -0.16 -0.04 7.19 6.96 3ngbB1 MET 48 H -0.20 0.81 0.46 -0.55 8.47 9.00 3ngbB1 MET 48 HA -0.15 0.08 0.59 -0.75 4.52 4.28 3ngbB1 MET 48 HB2 -0.02 0.07 0.09 -0.04 2.15 2.25 3ngbB1 MET 48 HB3 -0.08 -0.05 0.04 -0.04 2.03 1.90 3ngbB1 MET 48 HG2 0.03 -0.01 -0.13 -0.04 2.63 2.49 3ngbB1 MET 48 HG3 0.07 0.08 -0.05 -0.04 2.56 2.62 3ngbB1 MET 48 HE3 0.04 -0.00 -0.11 -0.04 2.10 1.99 3ngbB1 GLY 49 H -1.48 0.11 0.12 -0.55 8.43 6.63 3ngbB1 GLY 49 HA2 -2.10 0.07 0.37 -0.51 4.01 1.84 3ngbB1 GLY 49 HA3 -0.55 0.15 0.83 -0.51 4.01 3.94 3ngbB1 TRP 50 H -0.42 0.34 0.28 -0.55 7.97 7.61 3ngbB1 TRP 50 HA 0.06 0.28 1.21 -0.75 4.62 5.42 3ngbB1 TRP 50 HB2 0.01 0.09 0.02 -0.04 3.23 3.30 3ngbB1 TRP 50 HB3 0.25 -0.07 -0.07 -0.04 3.23 3.31 3ngbB1 TRP 50 HD1 0.52 -0.03 -0.10 -0.04 7.22 7.57 3ngbB1 TRP 50 HE1 0.29 -0.01 -0.07 -0.04 10.20 10.36 3ngbB1 TRP 50 HE3 0.01 0.07 -0.81 -0.04 7.59 6.81 3ngbB1 TRP 50 HZ2 0.10 -0.01 -0.09 -0.04 7.44 7.40 3ngbB1 TRP 50 HZ3 -0.01 0.02 -0.42 -0.04 7.13 6.68 3ngbB1 TRP 50 HH2 0.02 0.01 -0.17 -0.04 7.19 7.01 3ngbB1 LEU 51 H 0.32 0.74 0.33 -0.55 8.37 9.21 3ngbB1 LEU 51 HA 0.33 0.27 0.90 -0.75 4.35 5.10 3ngbB1 LEU 51 HB2 0.23 0.02 -0.16 -0.04 1.64 1.68 3ngbB1 LEU 51 HB3 0.20 -0.05 -0.01 -0.04 1.64 1.75 3ngbB1 LEU 51 HG 0.13 -0.10 -0.58 -0.04 1.64 1.05 3ngbB1 LEU 51 HD13 0.15 0.06 -0.24 -0.04 0.93 0.86 3ngbB1 LEU 51 HD23 0.24 -0.05 -0.33 -0.04 0.89 0.70 3ngbB1 LYS 52 H 0.31 0.79 0.06 -0.55 8.42 9.03 3ngbB1 LYS 52 HA -0.04 0.19 0.90 -0.75 4.32 4.62 3ngbB1 LYS 52 HB2 0.12 -0.02 0.13 -0.04 1.87 2.06 3ngbB1 LYS 52 HB3 -0.03 0.02 0.02 -0.04 1.79 1.76 3ngbB1 LYS 52 HG2 -0.32 0.01 -0.11 -0.04 1.46 1.01 3ngbB1 LYS 52 HG3 0.02 -0.01 -0.21 -0.04 1.46 1.22 3ngbB1 LYS 52 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.61 3ngbB1 LYS 52 HD3 -0.14 0.03 -0.03 -0.04 1.68 1.50 3ngbB1 LYS 52 HE2 -0.73 -0.00 -0.07 -0.04 2.99 2.15 3ngbB1 LYS 52 HE3 -1.19 -0.01 -0.12 -0.04 2.99 1.63 3ngbB1 PRO 52 HA 0.09 0.01 0.17 -0.51 4.44 4.20 3ngbB1 PRO 52 HB2 -0.13 -0.05 -0.13 -0.04 2.28 1.92 3ngbB1 PRO 52 HB3 -0.11 -0.09 -0.12 -0.04 2.02 1.67 3ngbB1 PRO 52 HG2 -0.67 0.50 0.12 -0.04 2.03 1.94 3ngbB1 PRO 52 HG3 -0.66 -0.06 -0.02 -0.04 2.03 1.25 3ngbB1 PRO 52 HD2 -0.17 0.20 0.11 -0.04 3.68 3.78 3ngbB1 PRO 52 HD3 -0.15 0.27 0.29 -0.04 3.65 4.03 3ngbB1 ARG 53 H -0.01 0.22 -0.38 -0.55 8.46 7.74 3ngbB1 ARG 53 HA 0.06 0.03 0.73 -0.75 4.34 4.40 3ngbB1 ARG 53 HB2 0.02 0.03 0.10 -0.04 1.90 2.01 3ngbB1 ARG 53 HB3 0.00 0.06 0.14 -0.04 1.80 1.96 3ngbB1 ARG 53 HG2 0.02 -0.01 -0.10 -0.04 1.67 1.55 3ngbB1 ARG 53 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.56 3ngbB1 ARG 53 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 3ngbB1 ARG 53 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.16 3ngbB1 GLY 54 H 0.06 0.19 0.18 -0.55 8.43 8.32 3ngbB1 GLY 54 HA2 0.05 -0.00 0.38 -0.51 4.01 3.93 3ngbB1 GLY 54 HA3 0.05 0.12 0.62 -0.51 4.01 4.30 3ngbB1 GLY 55 H 0.08 0.29 -0.80 -0.55 8.43 7.46 3ngbB1 GLY 55 HA2 0.11 0.01 0.13 -0.51 4.01 3.75 3ngbB1 GLY 55 HA3 0.09 0.03 0.41 -0.51 4.01 4.03 3ngbB1 ALA 56 H 0.10 0.10 -0.30 -0.55 8.40 7.74 3ngbB1 ALA 56 HA 0.07 0.01 0.36 -0.75 4.34 4.03 3ngbB1 ALA 56 HB3 0.19 -0.00 0.07 -0.04 1.41 1.62 3ngbB1 VAL 57 H -0.07 0.16 0.27 -0.55 8.24 8.06 3ngbB1 VAL 57 HA -0.15 0.26 1.02 -0.75 4.13 4.50 3ngbB1 VAL 57 HB -0.09 0.21 -0.04 -0.04 2.12 2.15 3ngbB1 VAL 57 HG13 -0.61 -0.04 -0.10 -0.04 0.97 0.18 3ngbB1 VAL 57 HG23 -0.25 -0.06 0.07 -0.04 0.95 0.66 3ngbB1 ASN 58 H -0.85 0.46 0.17 -0.55 8.53 7.76 3ngbB1 ASN 58 HA -0.60 0.09 0.75 -0.75 4.76 4.24 3ngbB1 ASN 58 HB2 -1.60 0.07 -0.22 -0.04 2.88 1.09 3ngbB1 ASN 58 HB3 -2.40 -0.11 0.11 -0.04 2.79 0.35 3ngbB1 ASN 58 HD21 0.20 -0.01 -0.04 -0.04 7.03 7.14 3ngbB1 ASN 58 HD22 0.33 -0.02 -0.05 -0.04 7.74 7.96 3ngbB1 TYR 59 H -0.39 0.15 0.11 -0.55 8.29 7.61 3ngbB1 TYR 59 HA -0.33 0.20 0.81 -0.75 4.56 4.49 3ngbB1 TYR 59 HB2 -0.09 -0.05 0.03 -0.04 3.06 2.91 3ngbB1 TYR 59 HB3 -0.13 0.10 -0.01 -0.04 2.98 2.90 3ngbB1 TYR 59 HD2 -0.14 0.04 -0.05 -0.04 7.15 6.96 3ngbB1 TYR 59 HE2 -0.07 0.01 -0.05 -0.04 6.85 6.70 3ngbB1 ALA 60 H -0.18 0.55 0.14 -0.55 8.40 8.36 3ngbB1 ALA 60 HA 0.29 0.03 0.52 -0.75 4.34 4.43 3ngbB1 ALA 60 HB3 0.12 0.01 0.08 -0.04 1.41 1.58 3ngbB1 ARG 61 H 0.15 0.12 0.18 -0.55 8.46 8.36 3ngbB1 ARG 61 HA 0.07 0.05 0.33 -0.75 4.34 4.04 3ngbB1 ARG 61 HB2 0.08 -0.00 0.19 -0.04 1.90 2.12 3ngbB1 ARG 61 HB3 0.05 0.03 0.01 -0.04 1.80 1.86 3ngbB1 ARG 61 HG2 0.06 0.01 0.09 -0.04 1.67 1.79 3ngbB1 ARG 61 HG3 0.08 -0.01 0.12 -0.04 1.67 1.83 3ngbB1 ARG 61 HD2 0.05 -0.00 0.05 -0.04 3.22 3.27 3ngbB1 ARG 61 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 3ngbB1 PRO 62 HA 0.03 0.07 0.32 -0.51 4.44 4.35 3ngbB1 PRO 62 HB2 0.04 0.06 -0.09 -0.04 2.28 2.25 3ngbB1 PRO 62 HB3 0.04 0.04 0.08 -0.04 2.02 2.13 3ngbB1 PRO 62 HG2 0.08 0.06 0.02 -0.04 2.03 2.14 3ngbB1 PRO 62 HG3 0.06 0.03 0.06 -0.04 2.03 2.13 3ngbB1 PRO 62 HD2 0.10 0.06 -0.20 -0.04 3.68 3.60 3ngbB1 PRO 62 HD3 0.09 0.03 0.13 -0.04 3.65 3.86 3ngbB1 LEU 63 H 0.02 0.46 -0.60 -0.55 8.37 7.70 3ngbB1 LEU 63 HA -0.03 0.21 0.87 -0.75 4.35 4.64 3ngbB1 LEU 63 HB2 -0.05 0.08 0.06 -0.04 1.64 1.69 3ngbB1 LEU 63 HB3 -0.09 -0.10 0.09 -0.04 1.64 1.50 3ngbB1 LEU 63 HG 0.01 -0.07 -0.30 -0.04 1.64 1.24 3ngbB1 LEU 63 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 3ngbB1 LEU 63 HD23 -0.00 0.03 -0.09 -0.04 0.89 0.79 3ngbB1 GLN 64 H 0.01 0.46 0.01 -0.55 8.47 8.40 3ngbB1 GLN 64 HA -0.04 -0.07 0.46 -0.75 4.36 3.96 3ngbB1 GLN 64 HB2 0.02 0.12 0.19 -0.04 2.15 2.44 3ngbB1 GLN 64 HB3 0.04 -0.04 0.01 -0.04 2.02 1.98 3ngbB1 GLN 64 HG2 0.13 -0.08 -0.09 -0.04 2.40 2.32 3ngbB1 GLN 64 HG3 0.07 0.09 -0.36 -0.04 2.39 2.15 3ngbB1 GLN 64 HE21 0.05 -0.06 0.02 -0.04 6.97 6.93 3ngbB1 GLN 64 HE22 0.08 0.33 -0.04 -0.04 7.69 8.02 3ngbB1 GLY 65 H -0.13 0.14 0.24 -0.55 8.43 8.14 3ngbB1 GLY 65 HA2 -0.05 -0.03 0.38 -0.51 4.01 3.80 3ngbB1 GLY 65 HA3 -0.04 0.20 0.80 -0.51 4.01 4.46 3ngbB1 ARG 66 H -0.11 0.48 -0.17 -0.55 8.46 8.10 3ngbB1 ARG 66 HA -0.09 0.12 0.83 -0.75 4.34 4.44 3ngbB1 ARG 66 HB2 -0.08 0.07 0.05 -0.04 1.90 1.90 3ngbB1 ARG 66 HB3 -0.08 0.04 0.07 -0.04 1.80 1.79 3ngbB1 ARG 66 HG2 -0.05 -0.02 -0.12 -0.04 1.67 1.44 3ngbB1 ARG 66 HG3 -0.05 -0.03 -0.21 -0.04 1.67 1.34 3ngbB1 ARG 66 HD2 -0.03 -0.05 -0.03 -0.04 3.22 3.08 3ngbB1 ARG 66 HD3 -0.03 0.03 -0.02 -0.04 3.22 3.16 3ngbB1 VAL 67 H -0.27 0.12 0.18 -0.55 8.24 7.71 3ngbB1 VAL 67 HA -0.25 0.36 1.06 -0.75 4.13 4.55 3ngbB1 VAL 67 HB -0.23 0.01 0.03 -0.04 2.12 1.89 3ngbB1 VAL 67 HG13 -0.71 0.03 -0.06 -0.04 0.97 0.19 3ngbB1 VAL 67 HG23 -0.28 -0.01 -0.10 -0.04 0.95 0.52 3ngbB1 THR 68 H -0.27 0.52 0.32 -0.55 8.28 8.30 3ngbB1 THR 68 HA -0.26 0.09 0.70 -0.75 4.39 4.17 3ngbB1 THR 68 HB -0.12 -0.02 0.04 -0.04 4.32 4.17 3ngbB1 THR 68 HG23 -0.01 -0.02 -0.22 -0.04 1.22 0.92 3ngbB1 MET 69 H 0.23 0.22 0.08 -0.55 8.47 8.46 3ngbB1 MET 69 HA 0.07 0.33 1.10 -0.75 4.52 5.27 3ngbB1 MET 69 HB2 0.28 -0.03 0.05 -0.04 2.15 2.40 3ngbB1 MET 69 HB3 0.27 0.07 -0.04 -0.04 2.03 2.28 3ngbB1 MET 69 HG2 -0.06 0.08 -0.16 -0.04 2.63 2.44 3ngbB1 MET 69 HG3 0.20 -0.12 -0.34 -0.04 2.56 2.26 3ngbB1 MET 69 HE3 0.00 0.00 -0.28 -0.04 2.10 1.78 3ngbB1 THR 70 H 0.21 0.28 0.16 -0.55 8.28 8.38 3ngbB1 THR 70 HA 0.17 0.26 0.87 -0.75 4.39 4.93 3ngbB1 THR 70 HB 0.12 -0.04 0.11 -0.04 4.32 4.47 3ngbB1 THR 70 HG23 0.06 0.00 -0.23 -0.04 1.22 1.01 3ngbB1 ARG 71 H 0.22 0.28 0.19 -0.55 8.46 8.60 3ngbB1 ARG 71 HA 0.43 0.13 0.64 -0.75 4.34 4.79 3ngbB1 ARG 71 HB2 0.37 0.09 0.02 -0.04 1.90 2.35 3ngbB1 ARG 71 HB3 0.29 0.05 -0.40 -0.04 1.80 1.69 3ngbB1 ARG 71 HG2 0.29 -0.12 -0.47 -0.04 1.67 1.33 3ngbB1 ARG 71 HG3 0.36 0.00 -0.15 -0.04 1.67 1.84 3ngbB1 ARG 71 HD2 0.18 0.04 -0.12 -0.04 3.22 3.28 3ngbB1 ARG 71 HD3 0.18 -0.06 0.09 -0.04 3.22 3.39 3ngbB1 ASP 72 H 0.19 0.85 0.24 -0.55 8.40 9.13 3ngbB1 ASP 72 HA 0.13 0.15 0.93 -0.75 4.63 5.10 3ngbB1 ASP 72 HB2 0.26 0.08 0.01 -0.04 2.71 3.02 3ngbB1 ASP 72 HB3 0.14 -0.02 0.20 -0.04 2.70 2.98 3ngbB1 VAL 73 H 0.11 0.25 0.07 -0.55 8.24 8.12 3ngbB1 VAL 73 HA 0.06 0.10 0.24 -0.75 4.13 3.78 3ngbB1 VAL 73 HB 0.11 -0.03 0.13 -0.04 2.12 2.29 3ngbB1 VAL 73 HG13 0.14 0.00 -0.10 -0.04 0.97 0.96 3ngbB1 VAL 73 HG23 0.17 0.02 0.03 -0.04 0.95 1.14 3ngbB1 TYR 74 H 0.15 0.08 -0.07 -0.55 8.29 7.89 3ngbB1 TYR 74 HA -0.05 0.11 0.46 -0.75 4.56 4.33 3ngbB1 TYR 74 HB2 -0.01 -0.02 0.11 -0.04 3.06 3.10 3ngbB1 TYR 74 HB3 -0.02 -0.01 0.04 -0.04 2.98 2.95 3ngbB1 TYR 74 HD2 -0.02 -0.01 -0.05 -0.04 7.15 7.03 3ngbB1 TYR 74 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 3ngbB1 SER 75 H 0.02 0.01 -0.29 -0.55 8.46 7.65 3ngbB1 SER 75 HA -0.14 0.13 0.51 -0.75 4.49 4.24 3ngbB1 SER 75 HB2 0.06 -0.04 0.06 -0.04 3.95 3.98 3ngbB1 SER 75 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 3ngbB1 ASP 76 H -0.37 0.23 -0.56 -0.55 8.40 7.15 3ngbB1 ASP 76 HA -1.40 -0.02 0.32 -0.75 4.63 2.78 3ngbB1 ASP 76 HB2 -0.32 0.14 -0.06 -0.04 2.71 2.42 3ngbB1 ASP 76 HB3 -0.41 0.09 0.40 -0.04 2.70 2.74 3ngbB1 THR 77 H -0.42 0.26 -0.17 -0.55 8.28 7.40 3ngbB1 THR 77 HA -0.26 0.27 1.04 -0.75 4.39 4.68 3ngbB1 THR 77 HB -0.13 -0.14 -0.01 -0.04 4.32 4.00 3ngbB1 THR 77 HG23 -0.62 -0.00 -0.22 -0.04 1.22 0.34 3ngbB1 ALA 78 H -0.12 0.56 0.25 -0.55 8.40 8.54 3ngbB1 ALA 78 HA 0.11 0.13 1.06 -0.75 4.34 4.88 3ngbB1 ALA 78 HB3 0.27 0.02 0.05 -0.04 1.41 1.72 3ngbB1 PHE 79 H 0.33 0.75 0.35 -0.55 8.34 9.22 3ngbB1 PHE 79 HA 0.13 0.29 1.10 -0.75 4.62 5.39 3ngbB1 PHE 79 HB2 0.05 -0.11 -0.10 -0.04 3.15 2.94 3ngbB1 PHE 79 HB3 -0.02 0.02 -0.07 -0.04 3.06 2.96 3ngbB1 PHE 79 HD2 0.05 0.00 -0.33 -0.04 7.28 6.96 3ngbB1 PHE 79 HE2 0.03 -0.04 -0.17 -0.04 7.38 7.16 3ngbB1 PHE 79 HZ 0.01 -0.01 -0.14 -0.04 7.32 7.14 3ngbB1 LEU 80 H -0.11 0.43 0.28 -0.55 8.37 8.43 3ngbB1 LEU 80 HA -0.37 0.26 0.99 -0.75 4.35 4.48 3ngbB1 LEU 80 HB2 -2.24 0.02 -0.16 -0.04 1.64 -0.77 3ngbB1 LEU 80 HB3 -1.19 -0.03 0.08 -0.04 1.64 0.45 3ngbB1 LEU 80 HG -0.56 -0.02 -0.41 -0.04 1.64 0.61 3ngbB1 LEU 80 HD13 -0.52 0.02 -0.09 -0.04 0.93 0.29 3ngbB1 LEU 80 HD23 -0.73 -0.01 -0.16 -0.04 0.89 -0.05 3ngbB1 GLU 81 H -0.22 0.70 0.35 -0.55 8.60 8.89 3ngbB1 GLU 81 HA -0.19 0.45 1.18 -0.75 4.29 4.98 3ngbB1 GLU 81 HB2 -0.11 -0.06 -0.03 -0.04 2.09 1.84 3ngbB1 GLU 81 HB3 -0.12 -0.05 0.13 -0.04 1.99 1.90 3ngbB1 GLU 81 HG2 -0.12 0.00 -0.30 -0.04 2.34 1.88 3ngbB1 GLU 81 HG3 -0.11 0.10 -0.04 -0.04 2.34 2.25 3ngbB1 LEU 82 H -0.03 0.55 -0.11 -0.55 8.37 8.23 3ngbB1 LEU 82 HA -0.01 0.11 0.29 -0.75 4.35 3.98 3ngbB1 LEU 82 HB2 -0.01 -0.03 -0.15 -0.04 1.64 1.40 3ngbB1 LEU 82 HB3 -0.00 -0.01 -0.15 -0.04 1.64 1.43 3ngbB1 LEU 82 HG -0.05 0.23 -0.12 -0.04 1.64 1.65 3ngbB1 LEU 82 HD13 -0.05 -0.04 -0.31 -0.04 0.93 0.49 3ngbB1 LEU 82 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.66 3ngbB1 ARG 82 H -0.11 0.68 0.27 -0.55 8.46 8.75 3ngbB1 ARG 82 HA -0.07 0.04 0.64 -0.75 4.34 4.19 3ngbB1 ARG 82 HB2 -0.06 -0.07 0.12 -0.04 1.90 1.85 3ngbB1 ARG 82 HB3 -0.08 -0.03 0.03 -0.04 1.80 1.68 3ngbB1 ARG 82 HG2 -0.08 0.05 0.14 -0.04 1.67 1.74 3ngbB1 ARG 82 HG3 -0.05 -0.00 -0.19 -0.04 1.67 1.38 3ngbB1 ARG 82 HD2 -0.06 0.05 0.04 -0.04 3.22 3.21 3ngbB1 ARG 82 HD3 -0.06 -0.09 0.00 -0.04 3.22 3.04 3ngbB1 SER 82 H -0.04 0.13 0.09 -0.55 8.46 8.09 3ngbB1 SER 82 HA -0.03 0.07 0.39 -0.75 4.49 4.17 3ngbB1 SER 82 HB2 -0.02 -0.03 0.16 -0.04 3.95 4.02 3ngbB1 SER 82 HB3 -0.03 -0.04 0.07 -0.04 3.93 3.89 3ngbB1 LEU 82 H -0.03 0.55 -0.11 -0.55 8.37 8.23 3ngbB1 LEU 82 HA -0.01 0.11 0.29 -0.75 4.35 3.98 3ngbB1 LEU 82 HB2 -0.01 -0.03 -0.15 -0.04 1.64 1.40 3ngbB1 LEU 82 HB3 -0.00 -0.01 -0.15 -0.04 1.64 1.43 3ngbB1 LEU 82 HG -0.05 0.23 -0.12 -0.04 1.64 1.65 3ngbB1 LEU 82 HD13 -0.05 -0.04 -0.31 -0.04 0.93 0.49 3ngbB1 LEU 82 HD23 -0.05 0.01 -0.14 -0.04 0.89 0.66 3ngbB1 THR 83 H 0.02 0.19 0.17 -0.55 8.28 8.11 3ngbB1 THR 83 HA 0.02 0.19 0.76 -0.75 4.39 4.61 3ngbB1 THR 83 HB 0.02 -0.04 0.18 -0.04 4.32 4.43 3ngbB1 THR 83 HG23 0.00 0.08 -0.14 -0.04 1.22 1.12 3ngbB1 VAL 84 H 0.06 0.20 0.16 -0.55 8.24 8.11 3ngbB1 VAL 84 HA 0.09 0.31 0.51 -0.75 4.13 4.29 3ngbB1 VAL 84 HB 0.17 0.01 0.18 -0.04 2.12 2.43 3ngbB1 VAL 84 HG13 0.11 0.01 0.02 -0.04 0.97 1.06 3ngbB1 VAL 84 HG23 0.30 0.04 0.13 -0.04 0.95 1.38 3ngbB1 ASP 85 H 0.05 0.00 -0.31 -0.55 8.40 7.60 3ngbB1 ASP 85 HA 0.07 0.18 0.53 -0.75 4.63 4.66 3ngbB1 ASP 85 HB2 0.03 -0.02 -0.01 -0.04 2.71 2.67 3ngbB1 ASP 85 HB3 0.03 0.06 0.04 -0.04 2.70 2.79 3ngbB1 ASP 86 H 0.06 0.25 -0.39 -0.55 8.40 7.78 3ngbB1 ASP 86 HA 0.10 0.11 0.43 -0.75 4.63 4.52 3ngbB1 ASP 86 HB2 0.06 0.08 0.07 -0.04 2.71 2.88 3ngbB1 ASP 86 HB3 0.12 -0.00 0.07 -0.04 2.70 2.85 3ngbB1 THR 87 H 0.09 0.18 -0.74 -0.55 8.28 7.26 3ngbB1 THR 87 HA 0.12 0.23 0.65 -0.75 4.39 4.64 3ngbB1 THR 87 HB 0.09 0.07 0.19 -0.04 4.32 4.63 3ngbB1 THR 87 HG23 0.07 -0.02 -0.03 -0.04 1.22 1.20 3ngbB1 ALA 88 H 0.17 0.47 0.39 -0.55 8.40 8.88 3ngbB1 ALA 88 HA 0.03 0.07 0.35 -0.75 4.34 4.03 3ngbB1 ALA 88 HB3 -0.17 0.02 -0.35 -0.04 1.41 0.87 3ngbB1 VAL 89 H -0.01 0.45 0.08 -0.55 8.24 8.20 3ngbB1 VAL 89 HA 0.03 0.13 0.88 -0.75 4.13 4.41 3ngbB1 VAL 89 HB 0.08 0.02 0.17 -0.04 2.12 2.36 3ngbB1 VAL 89 HG13 -0.42 0.00 -0.27 -0.04 0.97 0.23 3ngbB1 VAL 89 HG23 0.04 -0.00 -0.04 -0.04 0.95 0.90 3ngbB1 TYR 90 H 0.20 0.51 0.09 -0.55 8.29 8.54 3ngbB1 TYR 90 HA 0.14 0.17 0.78 -0.75 4.56 4.89 3ngbB1 TYR 90 HB2 0.03 0.06 0.12 -0.04 3.06 3.23 3ngbB1 TYR 90 HB3 0.18 0.00 -0.09 -0.04 2.98 3.03 3ngbB1 TYR 90 HD2 0.01 0.05 -0.11 -0.04 7.15 7.06 3ngbB1 TYR 90 HE2 -0.01 0.05 -0.05 -0.04 6.85 6.79 3ngbB1 PHE 91 H 0.43 0.83 0.42 -0.55 8.34 9.47 3ngbB1 PHE 91 HA 0.23 0.07 0.94 -0.75 4.62 5.10 3ngbB1 PHE 91 HB2 0.33 0.04 0.07 -0.04 3.15 3.54 3ngbB1 PHE 91 HB3 0.31 0.01 -0.01 -0.04 3.06 3.33 3ngbB1 PHE 91 HD2 0.32 0.10 -0.11 -0.04 7.28 7.54 3ngbB1 PHE 91 HE2 0.10 0.06 -0.21 -0.04 7.38 7.29 3ngbB1 PHE 91 HZ 0.03 -0.00 -0.09 -0.04 7.32 7.22 3ngbB1 CYS 92 H 0.03 0.10 0.21 -0.55 8.50 8.29 3ngbB1 CYS 92 HA -0.80 0.42 1.04 -0.75 4.58 4.49 3ngbB1 CYS 92 HB2 -0.97 0.06 0.05 -0.04 2.97 2.07 3ngbB1 CYS 92 HB3 -1.79 0.01 -0.04 -0.04 2.97 1.11 3ngbB1 THR 93 H -0.64 0.46 0.30 -0.55 8.28 7.85 3ngbB1 THR 93 HA -0.55 0.41 1.15 -0.75 4.39 4.64 3ngbB1 THR 93 HB -1.28 0.03 -0.08 -0.04 4.32 2.95 3ngbB1 THR 93 HG23 -2.06 -0.02 -0.31 -0.04 1.22 -1.20 3ngbB1 ARG 94 H -0.26 0.58 0.28 -0.55 8.46 8.50 3ngbB1 ARG 94 HA -0.20 0.21 0.84 -0.75 4.34 4.44 3ngbB1 ARG 94 HB2 -0.20 -0.04 -0.18 -0.04 1.90 1.44 3ngbB1 ARG 94 HB3 -0.16 -0.01 -0.01 -0.04 1.80 1.58 3ngbB1 ARG 94 HG2 -0.23 -0.05 0.01 -0.04 1.67 1.36 3ngbB1 ARG 94 HG3 -0.25 0.04 -0.12 -0.04 1.67 1.30 3ngbB1 ARG 94 HD2 -0.72 -0.11 -0.13 -0.04 3.22 2.22 3ngbB1 ARG 94 HD3 -0.81 -0.03 -0.15 -0.04 3.22 2.19 3ngbB1 GLY 95 H -0.11 0.14 0.09 -0.55 8.43 8.00 3ngbB1 GLY 95 HA2 0.05 0.08 0.07 -0.51 4.01 3.71 3ngbB1 GLY 95 HA3 -0.08 0.16 0.29 -0.51 4.01 3.87 3ngbB1 LYS 96 H 0.03 0.30 0.30 -0.55 8.42 8.50 3ngbB1 LYS 96 HA 0.05 0.05 0.53 -0.75 4.32 4.20 3ngbB1 LYS 96 HB2 0.02 0.06 0.20 -0.04 1.87 2.10 3ngbB1 LYS 96 HB3 0.03 -0.10 0.17 -0.04 1.79 1.85 3ngbB1 LYS 96 HG2 0.02 -0.02 -0.12 -0.04 1.46 1.29 3ngbB1 LYS 96 HG3 0.00 0.03 0.08 -0.04 1.46 1.54 3ngbB1 LYS 96 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 3ngbB1 LYS 96 HD3 0.01 -0.04 0.01 -0.04 1.68 1.61 3ngbB1 LYS 96 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 3ngbB1 LYS 96 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3ngbB1 ASN 97 H 0.01 0.15 0.01 -0.55 8.53 8.15 3ngbB1 ASN 97 HA -0.04 0.26 0.61 -0.75 4.76 4.83 3ngbB1 ASN 97 HB2 -0.02 -0.06 0.11 -0.04 2.88 2.88 3ngbB1 ASN 97 HB3 -0.00 0.14 -0.04 -0.04 2.79 2.85 3ngbB1 ASN 97 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 3ngbB1 ASN 97 HD22 -0.00 0.06 -0.02 -0.04 7.74 7.74 3ngbB1 CYS 98 H -0.06 0.19 0.07 -0.55 8.50 8.15 3ngbB1 CYS 98 HA -0.13 0.09 0.22 -0.75 4.58 4.00 3ngbB1 CYS 98 HB2 -0.06 -0.03 -0.00 -0.04 2.97 2.84 3ngbB1 CYS 98 HB3 -0.09 0.16 -0.02 -0.04 2.97 2.99 3ngbB1 ASP 99 H -0.03 -0.03 -0.57 -0.55 8.40 7.22 3ngbB1 ASP 99 HA -0.03 0.14 0.47 -0.75 4.63 4.45 3ngbB1 ASP 99 HB2 0.01 -0.03 -0.01 -0.04 2.71 2.64 3ngbB1 ASP 99 HB3 0.01 0.02 0.01 -0.04 2.70 2.71 3ngbB1 TYR 100 H 0.03 0.33 -0.15 -0.55 8.29 7.96 3ngbB1 TYR 100 HA -0.09 0.17 0.88 -0.75 4.56 4.77 3ngbB1 TYR 100 HB2 -0.03 0.05 -0.13 -0.04 3.06 2.91 3ngbB1 TYR 100 HB3 -0.05 -0.05 0.09 -0.04 2.98 2.94 3ngbB1 TYR 100 HD2 0.00 0.04 0.01 -0.04 7.15 7.16 3ngbB1 TYR 100 HE2 0.08 0.06 -0.04 -0.04 6.85 6.91 3ngbB1 ASN 100 H -0.69 0.18 0.08 -0.55 8.53 7.55 3ngbB1 ASN 100 HA -0.44 0.12 0.29 -0.75 4.76 3.97 3ngbB1 ASN 100 HB2 -0.76 0.06 0.02 -0.04 2.88 2.17 3ngbB1 ASN 100 HB3 -1.55 -0.02 0.05 -0.04 2.79 1.23 3ngbB1 ASN 100 HD21 -1.00 0.01 -0.19 -0.04 7.03 5.81 3ngbB1 ASN 100 HD22 -2.59 -0.02 -0.14 -0.04 7.74 4.95 3ngbB1 TRP 100 H -1.09 0.03 -0.14 -0.55 7.97 6.23 3ngbB1 TRP 100 HA -0.88 0.18 0.09 -0.75 4.62 3.25 3ngbB1 TRP 100 HB2 -0.47 0.00 -0.02 -0.04 3.23 2.70 3ngbB1 TRP 100 HB3 -0.49 0.05 0.02 -0.04 3.23 2.77 3ngbB1 TRP 100 HD1 -0.97 -0.01 0.02 -0.04 7.22 6.22 3ngbB1 TRP 100 HE1 -0.27 0.04 -0.02 -0.04 10.20 9.91 3ngbB1 TRP 100 HE3 -0.26 0.02 -0.09 -0.04 7.59 7.22 3ngbB1 TRP 100 HZ2 -0.11 0.02 -0.06 -0.04 7.44 7.25 3ngbB1 TRP 100 HZ3 -1.30 -0.01 -0.10 -0.04 7.13 5.68 3ngbB1 TRP 100 HH2 -1.04 0.01 -0.09 -0.04 7.19 6.04 3ngbB1 ASP 100 H -0.02 0.06 -0.23 -0.55 8.40 7.67 3ngbB1 ASP 100 HA -0.02 0.15 0.57 -0.75 4.63 4.58 3ngbB1 ASP 100 HB2 0.13 -0.09 0.20 -0.04 2.71 2.90 3ngbB1 ASP 100 HB3 0.06 0.06 0.10 -0.04 2.70 2.88 3ngbB1 PHE 100 H -0.22 0.41 0.03 -0.55 8.34 8.01 3ngbB1 PHE 100 HA -0.12 0.13 0.08 -0.75 4.62 3.96 3ngbB1 PHE 100 HB2 0.18 -0.01 0.09 -0.04 3.15 3.37 3ngbB1 PHE 100 HB3 -0.61 0.02 -0.13 -0.04 3.06 2.31 3ngbB1 PHE 100 HD2 -0.05 0.00 -0.27 -0.04 7.28 6.92 3ngbB1 PHE 100 HE2 -0.02 0.03 -0.16 -0.04 7.38 7.19 3ngbB1 PHE 100 HZ 0.29 -0.07 -0.15 -0.04 7.32 7.36 3ngbB1 GLU 101 H 0.06 0.28 0.27 -0.55 8.60 8.67 3ngbB1 GLU 101 HA 0.10 0.11 0.68 -0.75 4.29 4.42 3ngbB1 GLU 101 HB2 -0.06 -0.07 0.08 -0.04 2.09 1.99 3ngbB1 GLU 101 HB3 -0.37 0.07 0.07 -0.04 1.99 1.71 3ngbB1 GLU 101 HG2 -0.36 0.03 -0.08 -0.04 2.34 1.89 3ngbB1 GLU 101 HG3 -0.09 -0.03 0.07 -0.04 2.34 2.25 3ngbB1 HIS 102 H 0.03 0.36 0.07 -0.55 8.41 8.33 3ngbB1 HIS 102 HA 0.14 0.18 0.82 -0.75 4.63 5.01 3ngbB1 HIS 102 HB2 -0.09 -0.07 0.10 -0.04 3.26 3.15 3ngbB1 HIS 102 HB3 -0.00 0.02 -0.08 -0.04 3.20 3.09 3ngbB1 HIS 102 HD2 -0.09 0.24 -0.11 -0.04 6.97 6.96 3ngbB1 HIS 102 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 3ngbB1 TRP 103 H 0.37 0.25 0.20 -0.55 7.97 8.25 3ngbB1 TRP 103 HA -0.02 0.23 1.04 -0.75 4.62 5.11 3ngbB1 TRP 103 HB2 -0.03 -0.01 0.05 -0.04 3.23 3.19 3ngbB1 TRP 103 HB3 -0.05 0.13 0.04 -0.04 3.23 3.31 3ngbB1 TRP 103 HD1 -0.03 0.08 -0.54 -0.04 7.22 6.70 3ngbB1 TRP 103 HE1 0.08 0.29 -0.10 -0.04 10.20 10.43 3ngbB1 TRP 103 HE3 -0.62 0.04 -0.08 -0.04 7.59 6.88 3ngbB1 TRP 103 HZ2 0.17 -0.02 -0.07 -0.04 7.44 7.48 3ngbB1 TRP 103 HZ3 -0.32 -0.01 -0.13 -0.04 7.13 6.63 3ngbB1 TRP 103 HH2 0.02 -0.04 -0.12 -0.04 7.19 7.00 3ngbB1 GLY 104 H 0.19 0.37 0.30 -0.55 8.43 8.75 3ngbB1 GLY 104 HA2 0.16 0.31 0.76 -0.51 4.01 4.73 3ngbB1 GLY 104 HA3 0.16 -0.10 0.36 -0.51 4.01 3.92 3ngbB1 ARG 105 H 0.15 0.15 0.23 -0.55 8.46 8.44 3ngbB1 ARG 105 HA 0.25 0.11 0.49 -0.75 4.34 4.44 3ngbB1 ARG 105 HB2 0.09 0.01 0.16 -0.04 1.90 2.12 3ngbB1 ARG 105 HB3 0.11 0.01 0.17 -0.04 1.80 2.05 3ngbB1 ARG 105 HG2 0.11 0.02 0.08 -0.04 1.67 1.83 3ngbB1 ARG 105 HG3 0.11 0.01 0.16 -0.04 1.67 1.90 3ngbB1 ARG 105 HD2 0.06 0.00 0.09 -0.04 3.22 3.34 3ngbB1 ARG 105 HD3 0.06 -0.01 0.07 -0.04 3.22 3.30 3ngbB1 GLY 106 H 0.14 -0.14 -0.33 -0.55 8.43 7.54 3ngbB1 GLY 106 HA2 -0.33 0.17 0.34 -0.51 4.01 3.68 3ngbB1 GLY 106 HA3 -0.73 0.11 0.37 -0.51 4.01 3.25 3ngbB1 THR 107 H -0.08 0.54 0.18 -0.55 8.28 8.38 3ngbB1 THR 107 HA -0.00 0.24 0.90 -0.75 4.39 4.77 3ngbB1 THR 107 HB 0.02 0.17 -0.26 -0.04 4.32 4.21 3ngbB1 THR 107 HG23 0.07 0.00 -0.24 -0.04 1.22 1.01 3ngbB1 PRO 108 HA 0.05 0.09 0.59 -0.51 4.44 4.66 3ngbB1 PRO 108 HB2 0.02 -0.04 0.07 -0.04 2.28 2.29 3ngbB1 PRO 108 HB3 0.03 0.04 0.04 -0.04 2.02 2.09 3ngbB1 PRO 108 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 3ngbB1 PRO 108 HG3 0.01 0.06 0.03 -0.04 2.03 2.09 3ngbB1 PRO 108 HD2 0.01 0.02 0.21 -0.04 3.68 3.89 3ngbB1 PRO 108 HD3 -0.01 0.34 0.01 -0.04 3.65 3.94 3ngbB1 VAL 109 H 0.14 0.68 0.39 -0.55 8.24 8.90 3ngbB1 VAL 109 HA 0.03 0.28 1.06 -0.75 4.13 4.74 3ngbB1 VAL 109 HB 0.25 0.03 0.24 -0.04 2.12 2.61 3ngbB1 VAL 109 HG13 -0.04 -0.03 -0.20 -0.04 0.97 0.66 3ngbB1 VAL 109 HG23 -0.14 0.03 -0.13 -0.04 0.95 0.67 3ngbB1 ILE 110 H 0.03 0.47 0.26 -0.55 8.25 8.45 3ngbB1 ILE 110 HA 0.05 0.12 0.88 -0.75 4.18 4.48 3ngbB1 ILE 110 HB 0.02 -0.02 0.18 -0.04 1.89 2.03 3ngbB1 ILE 110 HG12 0.03 0.04 -0.10 -0.04 1.49 1.43 3ngbB1 ILE 110 HG13 0.03 -0.04 -0.14 -0.04 1.21 1.02 3ngbB1 ILE 110 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 3ngbB1 ILE 110 HD13 0.01 0.00 -0.05 -0.04 0.88 0.81 3ngbB1 VAL 111 H 0.06 0.21 0.06 -0.55 8.24 8.02 3ngbB1 VAL 111 HA 0.03 0.36 0.83 -0.75 4.13 4.58 3ngbB1 VAL 111 HB 0.06 -0.00 0.04 -0.04 2.12 2.17 3ngbB1 VAL 111 HG13 0.03 -0.03 -0.61 -0.04 0.97 0.32 3ngbB1 VAL 111 HG23 0.04 0.00 -0.38 -0.04 0.95 0.58 3ngbB1 SER 112 H 0.02 0.32 -0.01 -0.55 8.46 8.24 3ngbB1 SER 112 HA 0.03 0.03 0.55 -0.75 4.49 4.35 3ngbB1 SER 112 HB2 0.00 0.06 -0.04 -0.04 3.95 3.93 3ngbB1 SER 112 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 3ngbB1 SER 113 H 0.08 0.17 0.23 -0.55 8.46 8.38 3ngbB1 SER 113 HA 0.06 0.18 0.92 -0.75 4.49 4.89 3ngbB1 SER 113 HB2 0.12 -0.06 0.09 -0.04 3.95 4.06 3ngbB1 SER 113 HB3 0.23 0.07 0.20 -0.04 3.93 4.39 3ngbB1 PRO 114 HA 0.03 0.10 0.40 -0.51 4.44 4.47 3ngbB1 PRO 114 HB2 0.03 -0.01 0.01 -0.04 2.28 2.27 3ngbB1 PRO 114 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 3ngbB1 PRO 114 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 3ngbB1 PRO 114 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 3ngbB1 PRO 114 HD2 0.04 0.03 0.26 -0.04 3.68 3.97 3ngbB1 PRO 114 HD3 0.03 0.30 0.35 -0.04 3.65 4.30 3ngbB1 SER 115 H 0.08 -0.01 -0.23 -0.55 8.46 7.75 3ngbB1 SER 115 HA 0.07 0.02 0.49 -0.75 4.49 4.32 3ngbB1 SER 115 HB2 0.05 -0.05 0.08 -0.04 3.95 3.99 3ngbB1 SER 115 HB3 0.09 -0.05 0.07 -0.04 3.93 4.00 3ngbB1 THR 116 H 0.10 0.09 0.23 -0.55 8.28 8.16 3ngbB1 THR 116 HA 0.27 0.28 0.89 -0.75 4.39 5.07 3ngbB1 THR 116 HB 0.27 -0.05 0.11 -0.04 4.32 4.61 3ngbB1 THR 116 HG23 0.09 0.10 -0.25 -0.04 1.22 1.12 3ngbB1 LYS 117 H 0.24 0.50 0.28 -0.55 8.42 8.88 3ngbB1 LYS 117 HA 0.08 0.06 0.59 -0.75 4.32 4.29 3ngbB1 LYS 117 HB2 0.09 0.07 -0.24 -0.04 1.87 1.74 3ngbB1 LYS 117 HB3 0.11 -0.12 -0.10 -0.04 1.79 1.64 3ngbB1 LYS 117 HG2 0.04 0.23 -0.09 -0.04 1.46 1.59 3ngbB1 LYS 117 HG3 0.04 -0.04 0.09 -0.04 1.46 1.50 3ngbB1 LYS 117 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.54 3ngbB1 LYS 117 HD3 0.04 -0.05 -0.24 -0.04 1.68 1.38 3ngbB1 LYS 117 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 3ngbB1 LYS 117 HE3 0.02 -0.07 -0.07 -0.04 2.99 2.83 3ngbB1 GLY 118 H 0.03 0.10 0.13 -0.55 8.43 8.14 3ngbB1 GLY 118 HA2 -0.04 0.10 0.55 -0.51 4.01 4.11 3ngbB1 GLY 118 HA3 -0.00 0.00 0.30 -0.51 4.01 3.80 3ngbB1 PRO 119 HA 0.02 0.40 0.36 -0.51 4.44 4.71 3ngbB1 PRO 119 HB2 -0.18 -0.07 -0.18 -0.04 2.28 1.81 3ngbB1 PRO 119 HB3 -0.27 -0.02 -0.20 -0.04 2.02 1.49 3ngbB1 PRO 119 HG2 -0.25 -0.03 -0.10 -0.04 2.03 1.61 3ngbB1 PRO 119 HG3 -0.54 0.04 -0.06 -0.04 2.03 1.43 3ngbB1 PRO 119 HD2 -0.10 0.06 0.13 -0.04 3.68 3.73 3ngbB1 PRO 119 HD3 -0.27 0.21 0.28 -0.04 3.65 3.82 3ngbB1 SER 120 H -0.05 0.85 0.32 -0.55 8.46 9.03 3ngbB1 SER 120 HA -0.24 0.10 0.89 -0.75 4.49 4.48 3ngbB1 SER 120 HB2 -0.15 0.00 0.23 -0.04 3.95 3.99 3ngbB1 SER 120 HB3 -0.49 -0.06 0.03 -0.04 3.93 3.37 3ngbB1 VAL 121 H -0.34 0.20 0.08 -0.55 8.24 7.64 3ngbB1 VAL 121 HA -0.27 0.19 0.71 -0.75 4.13 4.01 3ngbB1 VAL 121 HB -0.16 0.03 0.01 -0.04 2.12 1.95 3ngbB1 VAL 121 HG13 -0.10 -0.03 -0.31 -0.04 0.97 0.49 3ngbB1 VAL 121 HG23 -0.16 0.02 -0.24 -0.04 0.95 0.52 3ngbB1 PHE 122 H -0.06 0.39 0.24 -0.55 8.34 8.36 3ngbB1 PHE 122 HA 0.02 0.23 0.98 -0.75 4.62 5.09 3ngbB1 PHE 122 HB2 0.03 -0.03 0.12 -0.04 3.15 3.23 3ngbB1 PHE 122 HB3 0.03 0.06 0.07 -0.04 3.06 3.18 3ngbB1 PHE 122 HD2 0.02 0.03 0.01 -0.04 7.28 7.30 3ngbB1 PHE 122 HE2 0.02 -0.02 -0.04 -0.04 7.38 7.29 3ngbB1 PHE 122 HZ 0.02 -0.01 -0.05 -0.04 7.32 7.24 3ngbB1 PRO 123 HA 0.13 0.07 0.51 -0.51 4.44 4.63 3ngbB1 PRO 123 HB2 0.10 -0.01 0.04 -0.04 2.28 2.37 3ngbB1 PRO 123 HB3 0.11 0.05 0.10 -0.04 2.02 2.23 3ngbB1 PRO 123 HG2 0.10 0.05 0.12 -0.04 2.03 2.27 3ngbB1 PRO 123 HG3 0.09 0.03 0.03 -0.04 2.03 2.15 3ngbB1 PRO 123 HD2 0.18 0.10 0.24 -0.04 3.68 4.16 3ngbB1 PRO 123 HD3 0.18 0.22 0.27 -0.04 3.65 4.29 3ngbB1 LEU 124 H 0.15 0.45 0.23 -0.55 8.37 8.65 3ngbB1 LEU 124 HA 0.08 0.17 0.84 -0.75 4.35 4.69 3ngbB1 LEU 124 HB2 0.14 0.06 0.08 -0.04 1.64 1.88 3ngbB1 LEU 124 HB3 0.08 -0.01 0.06 -0.04 1.64 1.74 3ngbB1 LEU 124 HG 0.08 0.03 -0.08 -0.04 1.64 1.62 3ngbB1 LEU 124 HD13 0.13 0.03 -0.52 -0.04 0.93 0.53 3ngbB1 LEU 124 HD23 0.11 -0.02 -0.25 -0.04 0.89 0.68 3ngbB1 ALA 125 H 0.06 0.15 -0.10 -0.55 8.40 7.96 3ngbB1 ALA 125 HA 0.06 0.03 0.22 -0.75 4.34 3.90 3ngbB1 ALA 125 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 3ngbB1 PRO 126 HA 0.01 0.18 0.53 -0.51 4.44 4.65 3ngbB1 PRO 126 HB2 0.02 0.07 0.01 -0.04 2.28 2.34 3ngbB1 PRO 126 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.98 3ngbB1 PRO 126 HG2 0.04 0.05 -0.01 -0.04 2.03 2.06 3ngbB1 PRO 126 HG3 -0.01 0.05 -0.07 -0.04 2.03 1.96 3ngbB1 PRO 126 HD2 0.05 0.01 0.01 -0.04 3.68 3.71 3ngbB1 PRO 126 HD3 0.05 0.11 0.00 -0.04 3.65 3.77 3ngbB1 SER 127 H 0.00 0.03 0.14 -0.55 8.46 8.09 3ngbB1 SER 127 HA 0.01 0.24 0.85 -0.75 4.49 4.84 3ngbB1 SER 127 HB2 0.00 -0.05 0.17 -0.04 3.95 4.03 3ngbB1 SER 127 HB3 0.00 -0.16 0.23 -0.04 3.93 3.96 3ngbB1 SER 128 H 0.00 0.13 0.11 -0.55 8.46 8.16 3ngbB1 SER 128 HA 0.01 0.21 0.74 -0.75 4.49 4.69 3ngbB1 SER 128 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 3ngbB1 SER 128 HB3 0.01 0.03 0.20 -0.04 3.93 4.13 3ngbB1 LYS 129 H 0.00 0.10 -0.04 -0.55 8.42 7.92 3ngbB1 LYS 129 HA 0.00 0.24 0.90 -0.75 4.32 4.71 3ngbB1 LYS 129 HB2 -0.00 -0.01 0.21 -0.04 1.87 2.03 3ngbB1 LYS 129 HB3 -0.00 0.05 0.16 -0.04 1.79 1.95 3ngbB1 LYS 129 HG2 0.00 0.09 -0.05 -0.04 1.46 1.46 3ngbB1 LYS 129 HG3 0.00 -0.19 -0.04 -0.04 1.46 1.19 3ngbB1 LYS 129 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 3ngbB1 LYS 129 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 3ngbB1 LYS 129 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 3ngbB1 LYS 129 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3ngbB1 SER 130 H 0.00 0.44 -0.16 -0.55 8.46 8.19 3ngbB1 SER 130 HA -0.00 0.09 0.38 -0.75 4.49 4.20 3ngbB1 SER 130 HB2 -0.00 -0.08 -0.12 -0.04 3.95 3.70 3ngbB1 SER 130 HB3 -0.00 0.19 -0.28 -0.04 3.93 3.79 3ngbB1 THR 131 H -0.00 0.13 0.03 -0.55 8.28 7.89 3ngbB1 THR 131 HA 0.00 0.23 0.56 -0.75 4.39 4.43 3ngbB1 THR 131 HB 0.00 0.17 -0.18 -0.04 4.32 4.28 3ngbB1 THR 131 HG23 0.00 -0.07 -0.08 -0.04 1.22 1.03 3ngbB1 SER 132 H 0.00 0.21 0.13 -0.55 8.46 8.26 3ngbB1 SER 132 HA 0.00 0.14 0.57 -0.75 4.49 4.45 3ngbB1 SER 132 HB2 0.00 0.01 0.08 -0.04 3.95 4.01 3ngbB1 SER 132 HB3 0.00 0.04 0.18 -0.04 3.93 4.11 3ngbB1 GLY 133 H 0.00 -0.05 -0.57 -0.55 8.43 7.26 3ngbB1 GLY 133 HA2 -0.00 0.24 0.84 -0.51 4.01 4.58 3ngbB1 GLY 133 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 3ngbB1 GLY 134 H -0.00 0.40 -0.07 -0.55 8.43 8.22 3ngbB1 GLY 134 HA2 -0.00 0.14 0.51 -0.51 4.01 4.15 3ngbB1 GLY 134 HA3 -0.00 0.03 0.33 -0.51 4.01 3.86 3ngbB1 THR 135 H -0.01 0.27 0.20 -0.55 8.28 8.20 3ngbB1 THR 135 HA -0.01 -0.07 1.05 -0.75 4.39 4.61 3ngbB1 THR 135 HB -0.03 0.26 -0.19 -0.04 4.32 4.32 3ngbB1 THR 135 HG23 -0.01 -0.04 -0.24 -0.04 1.22 0.89 3ngbB1 ALA 136 H -0.03 0.34 0.26 -0.55 8.40 8.42 3ngbB1 ALA 136 HA -0.02 0.18 0.94 -0.75 4.34 4.68 3ngbB1 ALA 136 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.36 3ngbB1 ALA 137 H -0.03 0.14 0.22 -0.55 8.40 8.18 3ngbB1 ALA 137 HA -0.12 0.27 1.18 -0.75 4.34 4.91 3ngbB1 ALA 137 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.30 3ngbB1 LEU 138 H -0.18 0.65 0.42 -0.55 8.37 8.71 3ngbB1 LEU 138 HA -0.00 0.24 0.62 -0.75 4.35 4.45 3ngbB1 LEU 138 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 3ngbB1 LEU 138 HB3 -0.05 0.03 -0.08 -0.04 1.64 1.50 3ngbB1 LEU 138 HG -0.34 -0.03 -0.10 -0.04 1.64 1.13 3ngbB1 LEU 138 HD13 -0.43 -0.02 -0.29 -0.04 0.93 0.14 3ngbB1 LEU 138 HD23 -0.13 -0.00 -0.14 -0.04 0.89 0.57 3ngbB1 GLY 139 H 0.13 0.39 0.27 -0.55 8.43 8.68 3ngbB1 GLY 139 HA2 0.58 0.03 0.45 -0.51 4.01 4.57 3ngbB1 GLY 139 HA3 0.29 0.13 0.57 -0.51 4.01 4.50 3ngbB1 CYS 140 H 0.38 0.55 0.34 -0.55 8.50 9.22 3ngbB1 CYS 140 HA 0.14 0.25 0.97 -0.75 4.58 5.19 3ngbB1 CYS 140 HB2 -0.07 -0.02 0.01 -0.04 2.97 2.85 3ngbB1 CYS 140 HB3 -0.04 0.00 -0.09 -0.04 2.97 2.81 3ngbB1 LEU 141 H 0.10 0.59 0.21 -0.55 8.37 8.72 3ngbB1 LEU 141 HA 0.12 0.17 1.03 -0.75 4.35 4.91 3ngbB1 LEU 141 HB2 0.14 -0.01 -0.08 -0.04 1.64 1.64 3ngbB1 LEU 141 HB3 0.22 0.05 0.19 -0.04 1.64 2.06 3ngbB1 LEU 141 HG 0.23 -0.01 -0.15 -0.04 1.64 1.66 3ngbB1 LEU 141 HD13 0.11 0.04 -0.21 -0.04 0.93 0.84 3ngbB1 LEU 141 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.91 3ngbB1 VAL 142 H 0.06 0.34 0.09 -0.55 8.24 8.18 3ngbB1 VAL 142 HA -0.07 0.13 0.51 -0.75 4.13 3.95 3ngbB1 VAL 142 HB 0.00 -0.02 0.11 -0.04 2.12 2.17 3ngbB1 VAL 142 HG13 -0.25 -0.00 -0.28 -0.04 0.97 0.40 3ngbB1 VAL 142 HG23 -0.10 -0.01 -0.17 -0.04 0.95 0.63 3ngbB1 LYS 143 H -0.02 0.83 0.39 -0.55 8.42 9.06 3ngbB1 LYS 143 HA 0.18 0.06 0.93 -0.75 4.32 4.73 3ngbB1 LYS 143 HB2 0.21 -0.01 -0.11 -0.04 1.87 1.93 3ngbB1 LYS 143 HB3 0.25 0.06 0.11 -0.04 1.79 2.17 3ngbB1 LYS 143 HG2 0.13 0.02 -0.08 -0.04 1.46 1.49 3ngbB1 LYS 143 HG3 0.12 -0.05 0.02 -0.04 1.46 1.52 3ngbB1 LYS 143 HD2 0.18 0.00 -0.04 -0.04 1.69 1.79 3ngbB1 LYS 143 HD3 0.25 0.02 -0.04 -0.04 1.68 1.87 3ngbB1 LYS 143 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 3ngbB1 LYS 143 HE3 0.07 -0.02 -0.03 -0.04 2.99 2.98 3ngbB1 ASP 144 H 0.10 0.16 0.15 -0.55 8.40 8.26 3ngbB1 ASP 144 HA 0.02 -0.03 0.35 -0.75 4.63 4.21 3ngbB1 ASP 144 HB2 0.08 0.16 0.04 -0.04 2.71 2.95 3ngbB1 ASP 144 HB3 0.05 0.02 0.04 -0.04 2.70 2.76 3ngbB1 TYR 145 H -0.13 0.32 0.13 -0.55 8.29 8.07 3ngbB1 TYR 145 HA -0.03 0.17 0.19 -0.75 4.56 4.14 3ngbB1 TYR 145 HB2 -0.42 0.10 -0.05 -0.04 3.06 2.65 3ngbB1 TYR 145 HB3 -0.14 0.05 -0.39 -0.04 2.98 2.46 3ngbB1 TYR 145 HD2 -0.00 0.07 -0.54 -0.04 7.15 6.64 3ngbB1 TYR 145 HE2 0.05 -0.05 -0.29 -0.04 6.85 6.53 3ngbB1 PHE 146 H 0.18 0.44 0.12 -0.55 8.34 8.53 3ngbB1 PHE 146 HA 0.25 -0.10 0.45 -0.75 4.62 4.46 3ngbB1 PHE 146 HB2 -0.04 0.07 -0.05 -0.04 3.15 3.09 3ngbB1 PHE 146 HB3 0.04 -0.01 -0.13 -0.04 3.06 2.92 3ngbB1 PHE 146 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 3ngbB1 PHE 146 HE2 0.06 -0.00 0.04 -0.04 7.38 7.43 3ngbB1 PHE 146 HZ 0.07 -0.05 0.05 -0.04 7.32 7.35 3ngbB1 PRO 147 HA -0.83 0.01 0.39 -0.51 4.44 3.50 3ngbB1 PRO 147 HB2 -0.32 0.19 0.10 -0.04 2.28 2.21 3ngbB1 PRO 147 HB3 -1.03 -0.02 0.18 -0.04 2.02 1.11 3ngbB1 PRO 147 HG2 -0.19 0.05 0.12 -0.04 2.03 1.97 3ngbB1 PRO 147 HG3 -0.49 0.05 0.09 -0.04 2.03 1.63 3ngbB1 PRO 147 HD2 -0.04 0.04 0.27 -0.04 3.68 3.90 3ngbB1 PRO 147 HD3 0.08 0.29 0.33 -0.04 3.65 4.31 3ngbB1 GLU 148 H -0.25 0.07 0.11 -0.55 8.60 7.99 3ngbB1 GLU 148 HA 0.15 0.04 0.43 -0.75 4.29 4.15 3ngbB1 GLU 148 HB2 -0.24 0.03 0.05 -0.04 2.09 1.90 3ngbB1 GLU 148 HB3 -0.14 -0.03 0.13 -0.04 1.99 1.91 3ngbB1 GLU 148 HG2 -0.50 -0.02 -0.01 -0.04 2.34 1.76 3ngbB1 GLU 148 HG3 -1.47 -0.01 0.05 -0.04 2.34 0.87 3ngbB1 PRO 149 HA 0.03 -0.02 0.38 -0.51 4.44 4.32 3ngbB1 PRO 149 HB2 -0.03 0.07 -0.07 -0.04 2.28 2.21 3ngbB1 PRO 149 HB3 -0.04 0.01 0.09 -0.04 2.02 2.05 3ngbB1 PRO 149 HG2 -0.05 0.03 0.00 -0.04 2.03 1.97 3ngbB1 PRO 149 HG3 -0.05 0.03 -0.06 -0.04 2.03 1.90 3ngbB1 PRO 149 HD2 -0.08 0.02 0.29 -0.04 3.68 3.87 3ngbB1 PRO 149 HD3 -0.07 0.21 0.21 -0.04 3.65 3.95 3ngbB1 VAL 150 H -0.00 0.17 0.16 -0.55 8.24 8.02 3ngbB1 VAL 150 HA -0.05 0.34 1.02 -0.75 4.13 4.68 3ngbB1 VAL 150 HB -0.22 0.00 -0.04 -0.04 2.12 1.82 3ngbB1 VAL 150 HG13 -0.45 0.00 -0.18 -0.04 0.97 0.30 3ngbB1 VAL 150 HG23 -0.22 -0.03 -0.07 -0.04 0.95 0.59 3ngbB1 THR 151 H -0.07 0.42 0.29 -0.55 8.28 8.37 3ngbB1 THR 151 HA -0.05 0.18 1.00 -0.75 4.39 4.77 3ngbB1 THR 151 HB -0.04 0.02 -0.02 -0.04 4.32 4.24 3ngbB1 THR 151 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.02 3ngbB1 VAL 152 H -0.05 0.23 0.15 -0.55 8.24 8.01 3ngbB1 VAL 152 HA -0.17 0.35 1.05 -0.75 4.13 4.61 3ngbB1 VAL 152 HB -0.05 0.00 0.05 -0.04 2.12 2.08 3ngbB1 VAL 152 HG13 -0.34 -0.01 -0.21 -0.04 0.97 0.37 3ngbB1 VAL 152 HG23 -0.10 -0.00 -0.27 -0.04 0.95 0.53 3ngbB1 SER 153 H -0.24 0.38 0.26 -0.55 8.46 8.32 3ngbB1 SER 153 HA -0.01 0.27 0.88 -0.75 4.49 4.87 3ngbB1 SER 153 HB2 0.01 -0.14 0.19 -0.04 3.95 3.97 3ngbB1 SER 153 HB3 -0.04 0.10 -0.06 -0.04 3.93 3.90 3ngbB1 TRP 154 H 0.19 0.26 0.24 -0.55 7.97 8.11 3ngbB1 TRP 154 HA 0.03 0.31 1.10 -0.75 4.62 5.30 3ngbB1 TRP 154 HB2 0.02 0.14 0.09 -0.04 3.23 3.44 3ngbB1 TRP 154 HB3 0.07 0.01 -0.03 -0.04 3.23 3.23 3ngbB1 TRP 154 HD1 -0.01 0.03 -0.24 -0.04 7.22 6.96 3ngbB1 TRP 154 HE1 0.00 0.04 -0.31 -0.04 10.20 9.89 3ngbB1 TRP 154 HE3 0.09 -0.06 -0.23 -0.04 7.59 7.35 3ngbB1 TRP 154 HZ2 0.02 0.30 -0.01 -0.04 7.44 7.72 3ngbB1 TRP 154 HZ3 0.06 0.00 -0.30 -0.04 7.13 6.85 3ngbB1 TRP 154 HH2 0.02 -0.10 -0.22 -0.04 7.19 6.86 3ngbB1 ASN 155 H 0.21 0.72 0.34 -0.55 8.53 9.26 3ngbB1 ASN 155 HA 0.10 0.09 0.37 -0.75 4.76 4.57 3ngbB1 ASN 155 HB2 0.15 -0.02 -0.05 -0.04 2.88 2.92 3ngbB1 ASN 155 HB3 0.08 0.08 0.21 -0.04 2.79 3.12 3ngbB1 ASN 155 HD21 0.17 0.06 -0.03 -0.04 7.03 7.18 3ngbB1 ASN 155 HD22 0.12 0.00 -0.10 -0.04 7.74 7.72 3ngbB1 SER 156 H 0.03 0.04 -0.41 -0.55 8.46 7.57 3ngbB1 SER 156 HA -0.00 0.01 0.20 -0.75 4.49 3.94 3ngbB1 SER 156 HB2 0.02 0.24 0.06 -0.04 3.95 4.23 3ngbB1 SER 156 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 3ngbB1 GLY 157 H 0.06 -0.02 -0.08 -0.55 8.43 7.84 3ngbB1 GLY 157 HA2 0.05 -0.01 0.30 -0.51 4.01 3.84 3ngbB1 GLY 157 HA3 0.03 0.11 0.40 -0.51 4.01 4.03 3ngbB1 ALA 158 H 0.08 0.20 -0.49 -0.55 8.40 7.64 3ngbB1 ALA 158 HA 0.04 0.14 0.69 -0.75 4.34 4.46 3ngbB1 ALA 158 HB3 0.05 -0.00 0.06 -0.04 1.41 1.48 3ngbB1 LEU 159 H 0.14 0.35 0.00 -0.55 8.37 8.31 3ngbB1 LEU 159 HA 0.06 0.13 0.91 -0.75 4.35 4.70 3ngbB1 LEU 159 HB2 0.18 -0.00 -0.16 -0.04 1.64 1.62 3ngbB1 LEU 159 HB3 0.24 -0.08 -0.01 -0.04 1.64 1.76 3ngbB1 LEU 159 HG 0.06 0.03 -0.03 -0.04 1.64 1.66 3ngbB1 LEU 159 HD13 0.02 0.00 -0.14 -0.04 0.93 0.77 3ngbB1 LEU 159 HD23 -0.14 -0.02 -0.27 -0.04 0.89 0.42 3ngbB1 THR 160 H 0.01 -0.02 0.16 -0.55 8.28 7.89 3ngbB1 THR 160 HA 0.03 0.19 0.77 -0.75 4.39 4.63 3ngbB1 THR 160 HB -0.00 0.00 0.09 -0.04 4.32 4.37 3ngbB1 THR 160 HG23 0.04 0.01 -0.29 -0.04 1.22 0.94 3ngbB1 SER 161 H -0.02 -0.06 0.15 -0.55 8.46 7.99 3ngbB1 SER 161 HA -0.05 0.07 0.55 -0.75 4.49 4.31 3ngbB1 SER 161 HB2 -0.03 0.01 0.23 -0.04 3.95 4.12 3ngbB1 SER 161 HB3 -0.03 0.05 0.08 -0.04 3.93 3.99 3ngbB1 GLY 162 H -0.10 0.22 0.31 -0.55 8.43 8.31 3ngbB1 GLY 162 HA2 -0.07 0.02 0.31 -0.51 4.01 3.76 3ngbB1 GLY 162 HA3 -0.07 0.14 0.67 -0.51 4.01 4.24 3ngbB1 VAL 163 H -0.16 0.29 -0.10 -0.55 8.24 7.73 3ngbB1 VAL 163 HA -0.14 0.21 0.70 -0.75 4.13 4.14 3ngbB1 VAL 163 HB -0.04 0.04 0.12 -0.04 2.12 2.20 3ngbB1 VAL 163 HG13 0.21 -0.00 -0.23 -0.04 0.97 0.90 3ngbB1 VAL 163 HG23 -0.13 0.01 -0.38 -0.04 0.95 0.41 3ngbB1 HIS 164 H 0.04 0.71 0.29 -0.55 8.41 8.91 3ngbB1 HIS 164 HA -0.15 0.15 0.95 -0.75 4.63 4.82 3ngbB1 HIS 164 HB2 -0.20 -0.04 0.11 -0.04 3.26 3.09 3ngbB1 HIS 164 HB3 -0.55 -0.01 -0.04 -0.04 3.20 2.56 3ngbB1 HIS 164 HD2 -0.08 0.15 -0.19 -0.04 6.97 6.81 3ngbB1 HIS 164 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.58 3ngbB1 THR 165 H -0.08 0.23 0.08 -0.55 8.28 7.95 3ngbB1 THR 165 HA 0.07 0.16 1.19 -0.75 4.39 5.06 3ngbB1 THR 165 HB 0.02 -0.02 0.19 -0.04 4.32 4.47 3ngbB1 THR 165 HG23 0.07 0.02 -0.07 -0.04 1.22 1.20 3ngbB1 PHE 166 H 0.25 0.34 0.21 -0.55 8.34 8.58 3ngbB1 PHE 166 HA 0.07 0.04 0.36 -0.75 4.62 4.34 3ngbB1 PHE 166 HB2 0.07 -0.09 0.16 -0.04 3.15 3.24 3ngbB1 PHE 166 HB3 0.06 0.09 0.11 -0.04 3.06 3.28 3ngbB1 PHE 166 HD2 0.06 0.08 -0.00 -0.04 7.28 7.38 3ngbB1 PHE 166 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 3ngbB1 PHE 166 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.18 3ngbB1 PRO 167 HA 0.09 -0.01 0.54 -0.51 4.44 4.56 3ngbB1 PRO 167 HB2 0.11 0.07 0.06 -0.04 2.28 2.48 3ngbB1 PRO 167 HB3 0.08 0.00 0.14 -0.04 2.02 2.20 3ngbB1 PRO 167 HG2 0.11 0.01 0.11 -0.04 2.03 2.22 3ngbB1 PRO 167 HG3 0.08 0.04 0.13 -0.04 2.03 2.24 3ngbB1 PRO 167 HD2 0.28 0.06 0.23 -0.04 3.68 4.21 3ngbB1 PRO 167 HD3 0.13 0.13 0.23 -0.04 3.65 4.10 3ngbB1 ALA 168 H 0.08 0.02 0.18 -0.55 8.40 8.13 3ngbB1 ALA 168 HA 0.16 0.16 0.38 -0.75 4.34 4.29 3ngbB1 ALA 168 HB3 0.08 -0.04 0.05 -0.04 1.41 1.46 3ngbB1 VAL 169 H 0.17 0.25 0.31 -0.55 8.24 8.43 3ngbB1 VAL 169 HA 0.13 0.14 0.89 -0.75 4.13 4.54 3ngbB1 VAL 169 HB 0.08 0.02 0.14 -0.04 2.12 2.32 3ngbB1 VAL 169 HG13 0.04 -0.02 -0.20 -0.04 0.97 0.75 3ngbB1 VAL 169 HG23 0.07 0.03 -0.17 -0.04 0.95 0.85 3ngbB1 LEU 170 H 0.14 0.20 0.08 -0.55 8.37 8.24 3ngbB1 LEU 170 HA -0.21 0.04 0.48 -0.75 4.35 3.91 3ngbB1 LEU 170 HB2 0.05 -0.03 0.04 -0.04 1.64 1.67 3ngbB1 LEU 170 HB3 0.01 0.02 0.15 -0.04 1.64 1.78 3ngbB1 LEU 170 HG -0.15 0.13 -0.22 -0.04 1.64 1.35 3ngbB1 LEU 170 HD13 -0.72 -0.01 -0.27 -0.04 0.93 -0.11 3ngbB1 LEU 170 HD23 -0.04 0.01 -0.03 -0.04 0.89 0.78 3ngbB1 GLN 171 H -0.12 0.52 0.26 -0.55 8.47 8.59 3ngbB1 GLN 171 HA -0.03 0.14 0.52 -0.75 4.36 4.24 3ngbB1 GLN 171 HB2 -0.06 0.03 0.18 -0.04 2.15 2.26 3ngbB1 GLN 171 HB3 -0.03 -0.16 0.19 -0.04 2.02 1.98 3ngbB1 GLN 171 HG2 0.00 -0.02 -0.00 -0.04 2.40 2.34 3ngbB1 GLN 171 HG3 -0.01 0.20 0.05 -0.04 2.39 2.60 3ngbB1 GLN 171 HE21 0.02 -0.02 0.01 -0.04 6.97 6.93 3ngbB1 GLN 171 HE22 -0.03 -0.07 0.05 -0.04 7.69 7.60 3ngbB1 SER 172 H -0.03 0.15 0.17 -0.55 8.46 8.20 3ngbB1 SER 172 HA -0.04 0.15 0.41 -0.75 4.49 4.25 3ngbB1 SER 172 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.94 3ngbB1 SER 172 HB3 -0.03 0.05 0.07 -0.04 3.93 3.98 3ngbB1 SER 173 H -0.05 0.02 -0.21 -0.55 8.46 7.67 3ngbB1 SER 173 HA -0.06 0.11 0.33 -0.75 4.49 4.11 3ngbB1 SER 173 HB2 -0.05 0.07 0.05 -0.04 3.95 3.97 3ngbB1 SER 173 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 3ngbB1 GLY 174 H -0.12 0.38 -0.64 -0.55 8.43 7.50 3ngbB1 GLY 174 HA2 -0.20 0.06 0.21 -0.51 4.01 3.58 3ngbB1 GLY 174 HA3 -0.21 0.13 0.63 -0.51 4.01 4.06 3ngbB1 LEU 175 H -0.16 -0.04 -0.13 -0.55 8.37 7.50 3ngbB1 LEU 175 HA -0.15 0.27 0.91 -0.75 4.35 4.63 3ngbB1 LEU 175 HB2 -0.08 -0.12 0.02 -0.04 1.64 1.42 3ngbB1 LEU 175 HB3 -0.07 -0.04 0.05 -0.04 1.64 1.53 3ngbB1 LEU 175 HG -0.11 0.02 -0.46 -0.04 1.64 1.04 3ngbB1 LEU 175 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3ngbB1 LEU 175 HD23 -0.06 0.04 -0.27 -0.04 0.89 0.55 3ngbB1 TYR 176 H -0.21 0.58 0.30 -0.55 8.29 8.41 3ngbB1 TYR 176 HA -0.15 0.18 0.56 -0.75 4.56 4.40 3ngbB1 TYR 176 HB2 -1.05 0.07 -0.05 -0.04 3.06 1.98 3ngbB1 TYR 176 HB3 -0.30 -0.08 -0.03 -0.04 2.98 2.52 3ngbB1 TYR 176 HD2 -0.04 -0.01 -0.17 -0.04 7.15 6.89 3ngbB1 TYR 176 HE2 -0.00 0.01 -0.00 -0.04 6.85 6.81 3ngbB1 SER 177 H 0.12 0.14 0.30 -0.55 8.46 8.47 3ngbB1 SER 177 HA 0.34 0.24 0.67 -0.75 4.49 4.98 3ngbB1 SER 177 HB2 0.08 -0.11 0.00 -0.04 3.95 3.88 3ngbB1 SER 177 HB3 0.07 0.02 0.05 -0.04 3.93 4.03 3ngbB1 LEU 178 H 0.24 0.72 0.30 -0.55 8.37 9.08 3ngbB1 LEU 178 HA 0.15 0.13 0.60 -0.75 4.35 4.48 3ngbB1 LEU 178 HB2 0.18 0.23 -0.02 -0.04 1.64 1.99 3ngbB1 LEU 178 HB3 0.20 -0.09 -0.22 -0.04 1.64 1.48 3ngbB1 LEU 178 HG 0.17 -0.06 -0.09 -0.04 1.64 1.62 3ngbB1 LEU 178 HD13 0.08 -0.00 -0.42 -0.04 0.93 0.55 3ngbB1 LEU 178 HD23 0.11 0.02 -0.08 -0.04 0.89 0.90 3ngbB1 SER 179 H 0.20 0.21 0.17 -0.55 8.46 8.50 3ngbB1 SER 179 HA 0.15 0.23 1.10 -0.75 4.49 5.22 3ngbB1 SER 179 HB2 0.13 -0.04 0.04 -0.04 3.95 4.04 3ngbB1 SER 179 HB3 0.17 0.03 0.02 -0.04 3.93 4.11 3ngbB1 SER 180 H 0.23 0.65 0.28 -0.55 8.46 9.06 3ngbB1 SER 180 HA 0.27 0.24 1.03 -0.75 4.49 5.27 3ngbB1 SER 180 HB2 0.14 0.02 -0.09 -0.04 3.95 3.97 3ngbB1 SER 180 HB3 0.18 -0.12 0.13 -0.04 3.93 4.08 3ngbB1 VAL 181 H 0.25 0.51 0.29 -0.55 8.24 8.74 3ngbB1 VAL 181 HA 0.18 0.20 1.01 -0.75 4.13 4.76 3ngbB1 VAL 181 HB 0.07 -0.00 0.02 -0.04 2.12 2.17 3ngbB1 VAL 181 HG13 0.20 -0.02 -0.22 -0.04 0.97 0.88 3ngbB1 VAL 181 HG23 0.27 -0.00 -0.01 -0.04 0.95 1.16 3ngbB1 VAL 182 H -0.17 0.62 0.41 -0.55 8.24 8.56 3ngbB1 VAL 182 HA -0.16 0.36 0.69 -0.75 4.13 4.26 3ngbB1 VAL 182 HB -0.83 0.01 -0.28 -0.04 2.12 0.98 3ngbB1 VAL 182 HG13 -1.11 0.00 -0.17 -0.04 0.97 -0.35 3ngbB1 VAL 182 HG23 -0.42 -0.01 -0.39 -0.04 0.95 0.08 3ngbB1 THR 183 H -0.13 0.34 0.20 -0.55 8.28 8.14 3ngbB1 THR 183 HA -0.14 0.17 1.03 -0.75 4.39 4.70 3ngbB1 THR 183 HB -0.05 -0.01 -0.09 -0.04 4.32 4.13 3ngbB1 THR 183 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.02 3ngbB1 VAL 184 H -0.15 0.63 0.32 -0.55 8.24 8.50 3ngbB1 VAL 184 HA -0.08 0.17 0.80 -0.75 4.13 4.27 3ngbB1 VAL 184 HB -0.00 0.00 0.01 -0.04 2.12 2.09 3ngbB1 VAL 184 HG13 -0.29 -0.01 -0.28 -0.04 0.97 0.35 3ngbB1 VAL 184 HG23 -0.39 0.00 -0.16 -0.04 0.95 0.36 3ngbB1 PRO 185 HA -0.01 0.06 0.55 -0.51 4.44 4.53 3ngbB1 PRO 185 HB2 0.02 -0.16 0.16 -0.04 2.28 2.27 3ngbB1 PRO 185 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 3ngbB1 PRO 185 HG2 0.02 0.06 0.12 -0.04 2.03 2.18 3ngbB1 PRO 185 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 3ngbB1 PRO 185 HD2 0.03 0.12 0.22 -0.04 3.68 4.00 3ngbB1 PRO 185 HD3 -0.01 0.21 0.20 -0.04 3.65 4.01 3ngbB1 SER 186 H -0.00 0.30 0.36 -0.55 8.46 8.57 3ngbB1 SER 186 HA 0.01 0.16 0.38 -0.75 4.49 4.29 3ngbB1 SER 186 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 3ngbB1 SER 186 HB3 -0.00 -0.08 0.05 -0.04 3.93 3.86 3ngbB1 SER 187 H 0.02 -0.02 -0.65 -0.55 8.46 7.27 3ngbB1 SER 187 HA 0.02 0.23 0.81 -0.75 4.49 4.79 3ngbB1 SER 187 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 3ngbB1 SER 187 HB3 0.01 0.03 0.01 -0.04 3.93 3.94 3ngbB1 SER 188 H 0.04 0.23 -0.04 -0.55 8.46 8.15 3ngbB1 SER 188 HA 0.02 0.06 0.53 -0.75 4.49 4.35 3ngbB1 SER 188 HB2 0.03 -0.04 0.22 -0.04 3.95 4.12 3ngbB1 SER 188 HB3 0.03 -0.00 0.12 -0.04 3.93 4.04 3ngbB1 LEU 189 H 0.05 0.16 -1.01 -0.55 8.37 7.03 3ngbB1 LEU 189 HA 0.15 0.17 0.52 -0.75 4.35 4.44 3ngbB1 LEU 189 HB2 0.05 0.08 -0.08 -0.04 1.64 1.65 3ngbB1 LEU 189 HB3 0.07 0.03 0.09 -0.04 1.64 1.79 3ngbB1 LEU 189 HG 0.06 -0.05 -0.13 -0.04 1.64 1.47 3ngbB1 LEU 189 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 3ngbB1 LEU 189 HD23 0.13 0.01 -0.12 -0.04 0.89 0.87 3ngbB1 GLY 190 H 0.02 0.04 -0.28 -0.55 8.43 7.67 3ngbB1 GLY 190 HA2 0.02 0.23 0.81 -0.51 4.01 4.56 3ngbB1 GLY 190 HA3 0.01 -0.01 0.25 -0.51 4.01 3.76 3ngbB1 THR 191 H -0.00 -0.11 -0.09 -0.55 8.28 7.53 3ngbB1 THR 191 HA -0.02 0.22 0.87 -0.75 4.39 4.71 3ngbB1 THR 191 HB -0.02 0.00 0.01 -0.04 4.32 4.27 3ngbB1 THR 191 HG23 -0.00 -0.00 -0.07 -0.04 1.22 1.11 3ngbB1 GLN 192 H -0.06 0.23 0.14 -0.55 8.47 8.23 3ngbB1 GLN 192 HA -0.16 0.04 0.55 -0.75 4.36 4.04 3ngbB1 GLN 192 HB2 -0.15 0.30 0.22 -0.04 2.15 2.48 3ngbB1 GLN 192 HB3 -0.76 -0.01 -0.10 -0.04 2.02 1.11 3ngbB1 GLN 192 HG2 -0.07 -0.07 0.02 -0.04 2.40 2.24 3ngbB1 GLN 192 HG3 -0.05 -0.04 0.03 -0.04 2.39 2.29 3ngbB1 GLN 192 HE21 -0.04 0.01 0.01 -0.04 6.97 6.92 3ngbB1 GLN 192 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.60 3ngbB1 THR 193 H -0.25 0.14 0.15 -0.55 8.28 7.78 3ngbB1 THR 193 HA -0.14 0.24 0.87 -0.75 4.39 4.61 3ngbB1 THR 193 HB -0.06 0.09 -0.07 -0.04 4.32 4.25 3ngbB1 THR 193 HG23 -0.06 -0.02 0.06 -0.04 1.22 1.16 3ngbB1 TYR 194 H 0.09 0.35 0.12 -0.55 8.29 8.30 3ngbB1 TYR 194 HA 0.16 0.11 0.93 -0.75 4.56 5.00 3ngbB1 TYR 194 HB2 0.14 0.14 0.12 -0.04 3.06 3.42 3ngbB1 TYR 194 HB3 0.23 -0.04 -0.07 -0.04 2.98 3.06 3ngbB1 TYR 194 HD2 0.02 0.05 -0.09 -0.04 7.15 7.09 3ngbB1 TYR 194 HE2 -0.03 0.01 -0.16 -0.04 6.85 6.63 3ngbB1 ILE 195 H 0.33 0.14 0.21 -0.55 8.25 8.38 3ngbB1 ILE 195 HA 0.14 0.41 1.11 -0.75 4.18 5.09 3ngbB1 ILE 195 HB 0.07 -0.10 0.06 -0.04 1.89 1.87 3ngbB1 ILE 195 HG12 0.07 0.07 -0.20 -0.04 1.49 1.39 3ngbB1 ILE 195 HG13 0.08 -0.07 -0.54 -0.04 1.21 0.65 3ngbB1 ILE 195 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.66 3ngbB1 ILE 195 HD13 0.02 0.01 -0.14 -0.04 0.88 0.73 3ngbB1 CYS 196 H -0.14 0.45 0.27 -0.55 8.50 8.53 3ngbB1 CYS 196 HA -0.82 0.24 1.03 -0.75 4.58 4.27 3ngbB1 CYS 196 HB2 -0.94 0.06 -0.02 -0.04 2.97 2.03 3ngbB1 CYS 196 HB3 -1.57 -0.00 -0.03 -0.04 2.97 1.32 3ngbB1 ASN 197 H -0.37 0.45 0.21 -0.55 8.53 8.28 3ngbB1 ASN 197 HA -0.15 0.28 0.98 -0.75 4.76 5.12 3ngbB1 ASN 197 HB2 -0.13 -0.14 0.15 -0.04 2.88 2.72 3ngbB1 ASN 197 HB3 -0.09 0.10 -0.01 -0.04 2.79 2.75 3ngbB1 ASN 197 HD21 -0.02 0.03 -0.10 -0.04 7.03 6.90 3ngbB1 ASN 197 HD22 -0.04 0.06 -0.06 -0.04 7.74 7.66 3ngbB1 VAL 198 H -0.15 0.71 0.32 -0.55 8.24 8.57 3ngbB1 VAL 198 HA -0.15 0.21 0.84 -0.75 4.13 4.27 3ngbB1 VAL 198 HB -0.13 0.01 0.06 -0.04 2.12 2.01 3ngbB1 VAL 198 HG13 -0.16 -0.00 -0.22 -0.04 0.97 0.55 3ngbB1 VAL 198 HG23 -0.18 -0.01 -0.20 -0.04 0.95 0.52 3ngbB1 ASN 199 H -0.10 0.34 0.30 -0.55 8.53 8.53 3ngbB1 ASN 199 HA -0.05 0.31 1.01 -0.75 4.76 5.28 3ngbB1 ASN 199 HB2 -0.06 0.03 -0.13 -0.04 2.88 2.68 3ngbB1 ASN 199 HB3 -0.06 -0.04 0.14 -0.04 2.79 2.78 3ngbB1 ASN 199 HD21 -0.04 0.00 -0.08 -0.04 7.03 6.86 3ngbB1 ASN 199 HD22 -0.05 -0.00 -0.06 -0.04 7.74 7.59 3ngbB1 HIS 200 H 0.02 0.43 0.12 -0.55 8.41 8.44 3ngbB1 HIS 200 HA -0.09 0.26 0.97 -0.75 4.63 5.01 3ngbB1 HIS 200 HB2 -0.14 -0.00 -0.10 -0.04 3.26 2.98 3ngbB1 HIS 200 HB3 -0.05 -0.01 0.16 -0.04 3.20 3.26 3ngbB1 HIS 200 HD2 -0.07 -0.00 -0.13 -0.04 6.97 6.73 3ngbB1 HIS 200 HE1 0.09 0.08 -0.12 -0.04 7.75 7.76 3ngbB1 LYS 201 H -0.16 0.24 0.04 -0.55 8.42 7.99 3ngbB1 LYS 201 HA -0.09 -0.03 0.38 -0.75 4.32 3.82 3ngbB1 LYS 201 HB2 -0.13 0.11 0.12 -0.04 1.87 1.92 3ngbB1 LYS 201 HB3 -0.10 0.03 -0.02 -0.04 1.79 1.67 3ngbB1 LYS 201 HG2 -0.07 -0.08 -0.01 -0.04 1.46 1.26 3ngbB1 LYS 201 HG3 -0.07 0.03 0.00 -0.04 1.46 1.39 3ngbB1 LYS 201 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.57 3ngbB1 LYS 201 HD3 -0.05 0.04 -0.01 -0.04 1.68 1.61 3ngbB1 LYS 201 HE2 -0.06 -0.00 0.08 -0.04 2.99 2.97 3ngbB1 LYS 201 HE3 -0.04 -0.05 -0.05 -0.04 2.99 2.80 3ngbB1 PRO 202 HA -0.13 0.04 0.35 -0.51 4.44 4.19 3ngbB1 PRO 202 HB2 -0.37 0.04 -0.07 -0.04 2.28 1.84 3ngbB1 PRO 202 HB3 -0.13 0.06 0.07 -0.04 2.02 1.99 3ngbB1 PRO 202 HG2 -0.41 0.29 -0.19 -0.04 2.03 1.68 3ngbB1 PRO 202 HG3 -0.22 0.05 -0.02 -0.04 2.03 1.79 3ngbB1 PRO 202 HD2 -0.90 -0.02 -0.19 -0.04 3.68 2.53 3ngbB1 PRO 202 HD3 -0.29 0.04 0.09 -0.04 3.65 3.46 3ngbB1 SER 203 H -0.16 0.21 -0.45 -0.55 8.46 7.51 3ngbB1 SER 203 HA 0.05 0.22 0.87 -0.75 4.49 4.87 3ngbB1 SER 203 HB2 0.12 -0.04 -0.01 -0.04 3.95 3.98 3ngbB1 SER 203 HB3 0.25 -0.03 -0.15 -0.04 3.93 3.95 3ngbB1 ASN 204 H -0.05 0.42 -0.15 -0.55 8.53 8.20 3ngbB1 ASN 204 HA -0.02 -0.11 0.33 -0.75 4.76 4.21 3ngbB1 ASN 204 HB2 0.00 0.11 -0.08 -0.04 2.88 2.88 3ngbB1 ASN 204 HB3 -0.01 -0.09 0.12 -0.04 2.79 2.77 3ngbB1 ASN 204 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.95 3ngbB1 ASN 204 HD22 -0.03 -0.09 0.05 -0.04 7.74 7.63 3ngbB1 THR 205 H 0.01 0.14 -0.09 -0.55 8.28 7.79 3ngbB1 THR 205 HA 0.00 0.17 0.89 -0.75 4.39 4.70 3ngbB1 THR 205 HB 0.06 -0.08 0.03 -0.04 4.32 4.28 3ngbB1 THR 205 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 3ngbB1 LYS 206 H -0.02 0.20 0.10 -0.55 8.42 8.14 3ngbB1 LYS 206 HA -0.04 0.24 1.01 -0.75 4.32 4.77 3ngbB1 LYS 206 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.93 3ngbB1 LYS 206 HB3 -0.03 0.00 -0.05 -0.04 1.79 1.67 3ngbB1 LYS 206 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 3ngbB1 LYS 206 HG3 -0.04 0.05 -0.01 -0.04 1.46 1.43 3ngbB1 LYS 206 HD2 -0.02 -0.10 -0.38 -0.04 1.69 1.14 3ngbB1 LYS 206 HD3 -0.02 0.03 -0.10 -0.04 1.68 1.55 3ngbB1 LYS 206 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 3ngbB1 LYS 206 HE3 -0.03 -0.01 -0.09 -0.04 2.99 2.82 3ngbB1 VAL 207 H -0.07 0.79 0.33 -0.55 8.24 8.74 3ngbB1 VAL 207 HA -0.05 0.16 1.00 -0.75 4.13 4.49 3ngbB1 VAL 207 HB -0.10 -0.06 0.01 -0.04 2.12 1.93 3ngbB1 VAL 207 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.75 3ngbB1 VAL 207 HG23 -0.06 0.03 -0.27 -0.04 0.95 0.62 3ngbB1 ASP 208 H -0.05 0.23 0.21 -0.55 8.40 8.25 3ngbB1 ASP 208 HA -0.09 0.40 1.06 -0.75 4.63 5.24 3ngbB1 ASP 208 HB2 -0.03 0.00 0.01 -0.04 2.71 2.65 3ngbB1 ASP 208 HB3 -0.04 -0.04 -0.02 -0.04 2.70 2.55 3ngbB1 LYS 209 H -0.07 0.27 0.22 -0.55 8.42 8.29 3ngbB1 LYS 209 HA -0.01 0.15 0.80 -0.75 4.32 4.51 3ngbB1 LYS 209 HB2 -0.05 0.09 -0.27 -0.04 1.87 1.59 3ngbB1 LYS 209 HB3 -0.06 -0.09 -0.05 -0.04 1.79 1.54 3ngbB1 LYS 209 HG2 0.03 -0.05 -0.28 -0.04 1.46 1.11 3ngbB1 LYS 209 HG3 0.05 0.04 -0.40 -0.04 1.46 1.10 3ngbB1 LYS 209 HD2 0.06 0.03 0.04 -0.04 1.69 1.77 3ngbB1 LYS 209 HD3 0.02 -0.11 0.16 -0.04 1.68 1.71 3ngbB1 LYS 209 HE2 -0.04 0.00 0.02 -0.04 2.99 2.94 3ngbB1 LYS 209 HE3 -0.01 0.25 -0.00 -0.04 2.99 3.18 3ngbB1 LYS 210 H 0.03 0.19 0.13 -0.55 8.42 8.22 3ngbB1 LYS 210 HA 0.09 0.17 0.84 -0.75 4.32 4.66 3ngbB1 LYS 210 HB2 0.05 -0.01 0.17 -0.04 1.87 2.03 3ngbB1 LYS 210 HB3 0.06 0.06 -0.06 -0.04 1.79 1.82 3ngbB1 LYS 210 HG2 0.04 0.02 -0.07 -0.04 1.46 1.42 3ngbB1 LYS 210 HG3 0.03 -0.06 -0.06 -0.04 1.46 1.33 3ngbB1 LYS 210 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 3ngbB1 LYS 210 HD3 0.03 0.04 -0.05 -0.04 1.68 1.66 3ngbB1 LYS 210 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 3ngbB1 LYS 210 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 3ngbB1 ALA 211 H 0.20 0.66 0.32 -0.55 8.40 9.03 3ngbB1 ALA 211 HA 0.14 0.08 0.81 -0.75 4.34 4.61 3ngbB1 ALA 211 HB3 0.28 -0.01 0.00 -0.04 1.41 1.64 3ngbB1 GLU 212 H 0.10 0.24 0.13 -0.55 8.60 8.53 3ngbB1 GLU 212 HA 0.11 0.21 0.93 -0.75 4.29 4.79 3ngbB1 GLU 212 HB2 0.07 -0.08 -0.16 -0.04 2.09 1.88 3ngbB1 GLU 212 HB3 0.06 -0.02 0.04 -0.04 1.99 2.02 3ngbB1 GLU 212 HG2 0.04 -0.08 -0.04 -0.04 2.34 2.22 3ngbB1 GLU 212 HG3 0.05 0.22 -0.09 -0.04 2.34 2.48 3ngbB1 PRO 213 HA 0.05 0.02 0.44 -0.51 4.44 4.43 3ngbB1 PRO 213 HB2 0.04 0.09 0.00 -0.04 2.28 2.37 3ngbB1 PRO 213 HB3 0.04 0.00 0.11 -0.04 2.02 2.12 3ngbB1 PRO 213 HG2 0.06 0.14 0.10 -0.04 2.03 2.29 3ngbB1 PRO 213 HG3 0.06 -0.04 0.09 -0.04 2.03 2.11 3ngbB1 PRO 213 HD2 0.06 0.15 0.23 -0.04 3.68 4.08 3ngbB1 PRO 213 HD3 0.11 0.15 0.23 -0.04 3.65 4.10 3ngbB1 LYS 214 H 0.03 0.16 0.13 -0.55 8.42 8.18 3ngbB1 LYS 214 HA 0.03 0.05 0.33 -0.75 4.32 3.98 3ngbB1 LYS 214 HB2 0.02 -0.02 0.06 -0.04 1.87 1.89 3ngbB1 LYS 214 HB3 0.02 -0.09 0.02 -0.04 1.79 1.69 3ngbB1 LYS 214 HG2 0.02 0.21 0.10 -0.04 1.46 1.75 3ngbB1 LYS 214 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 3ngbB1 LYS 214 HD2 0.02 -0.05 0.03 -0.04 1.69 1.64 3ngbB1 LYS 214 HD3 0.02 0.03 0.03 -0.04 1.68 1.73 3ngbB1 LYS 214 HE2 0.01 -0.05 0.00 -0.04 2.99 2.92 3ngbB1 LYS 214 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 3ngbB1 SER 215 H 0.02 0.13 0.04 -0.55 8.46 8.11 3ngbB1 SER 215 HA 0.02 0.21 0.86 -0.75 4.49 4.82 3ngbB1 SER 215 HB2 0.02 -0.03 0.19 -0.04 3.95 4.08 3ngbB1 SER 215 HB3 0.02 -0.01 0.16 -0.04 3.93 4.05 3ngbB1 CYS 216 H 0.01 0.17 -0.27 -0.55 8.50 7.87 3ngbB1 CYS 216 HA 0.01 0.27 0.74 -0.75 4.58 4.85 3ngbB1 CYS 216 HB2 0.01 0.01 -0.00 -0.04 2.97 2.95 3ngbB1 CYS 216 HB3 0.01 0.03 0.03 -0.04 2.97 3.00