============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TYR 9 0.840 -14.413 10.530 0.037 -99.200 -91.000 HIS 12 0.900 -18.283 10.602 14.568 -99.200 -91.000 TYR 34 0.840 -23.127 16.489 12.205 -99.200 -91.000 PHE 36 1.000 -19.695 12.069 10.410 -99.200 -91.000 TRP 45 1.040 -18.495 0.066 23.487 -99.200 -91.000 TRP6 45 1.020 -20.192 0.178 25.124 -99.200 -91.000 PHE 66 1.000 -7.350 -0.536 16.963 -99.200 -91.000 TYR 78 0.840 -14.577 -17.295 18.938 -99.200 -91.000 TYR 105 0.840 6.975 -9.460 3.713 -99.200 -91.000 TYR 132 0.840 4.810 0.921 15.634 -99.200 -91.000 TYR 152 0.840 -11.767 0.629 1.975 -99.200 -91.000 PHE 159 1.000 -5.651 3.199 20.412 -99.200 -91.000 HIS 162 0.900 4.412 8.129 11.423 -99.200 -91.000 PHE 191 1.000 -12.574 20.805 2.813 -99.200 -91.000 HIS 218 0.900 -10.922 25.705 3.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ngjB1 MET 1 HA 0.06 -0.10 0.21 -0.75 4.52 3.95 3ngjB1 MET 1 HB2 0.05 0.03 0.02 -0.04 2.15 2.21 3ngjB1 MET 1 HB3 0.10 -0.04 0.04 -0.04 2.03 2.09 3ngjB1 MET 1 HG2 0.13 -0.04 -0.09 -0.04 2.63 2.58 3ngjB1 MET 1 HG3 0.14 0.02 -0.36 -0.04 2.56 2.32 3ngjB1 MET 1 HE3 -0.08 0.01 -0.08 -0.04 2.10 1.91 3ngjB1 ASP 2 H 0.06 0.05 0.11 -0.55 8.40 8.08 3ngjB1 ASP 2 HA 0.02 0.30 0.91 -0.75 4.63 5.10 3ngjB1 ASP 2 HB2 0.02 -0.07 0.20 -0.04 2.71 2.81 3ngjB1 ASP 2 HB3 0.02 0.13 -0.01 -0.04 2.70 2.80 3ngjB1 LYS 3 H 0.02 0.20 0.17 -0.55 8.42 8.26 3ngjB1 LYS 3 HA 0.06 0.10 0.35 -0.75 4.32 4.08 3ngjB1 LYS 3 HB2 0.01 0.03 0.17 -0.04 1.87 2.04 3ngjB1 LYS 3 HB3 0.02 0.03 0.11 -0.04 1.79 1.90 3ngjB1 LYS 3 HG2 0.06 0.07 -0.04 -0.04 1.46 1.50 3ngjB1 LYS 3 HG3 0.05 -0.02 0.07 -0.04 1.46 1.52 3ngjB1 LYS 3 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 3ngjB1 LYS 3 HD3 0.07 -0.00 -0.04 -0.04 1.68 1.66 3ngjB1 LYS 3 HE2 0.00 0.18 -0.01 -0.04 2.99 3.12 3ngjB1 LYS 3 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.93 3ngjB1 ALA 4 H 0.03 0.06 -0.01 -0.55 8.40 7.94 3ngjB1 ALA 4 HA 0.03 0.23 0.41 -0.75 4.34 4.26 3ngjB1 ALA 4 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 3ngjB1 THR 5 H 0.07 -0.03 -0.31 -0.55 8.28 7.46 3ngjB1 THR 5 HA 0.09 0.15 0.41 -0.75 4.39 4.29 3ngjB1 THR 5 HB 0.11 -0.03 0.08 -0.04 4.32 4.44 3ngjB1 THR 5 HG23 0.17 0.03 -0.05 -0.04 1.22 1.32 3ngjB1 LEU 6 H 0.14 0.47 -0.10 -0.55 8.37 8.33 3ngjB1 LEU 6 HA 0.25 0.04 0.32 -0.75 4.35 4.22 3ngjB1 LEU 6 HB2 0.14 0.04 0.01 -0.04 1.64 1.79 3ngjB1 LEU 6 HB3 0.15 0.07 0.05 -0.04 1.64 1.87 3ngjB1 LEU 6 HG 0.13 -0.04 -0.23 -0.04 1.64 1.47 3ngjB1 LEU 6 HD13 -0.11 -0.01 -0.07 -0.04 0.93 0.70 3ngjB1 LEU 6 HD23 0.28 -0.02 -0.16 -0.04 0.89 0.95 3ngjB1 ALA 7 H 0.15 0.53 -0.22 -0.55 8.40 8.32 3ngjB1 ALA 7 HA 0.36 -0.14 0.32 -0.75 4.34 4.13 3ngjB1 ALA 7 HB3 0.07 0.05 0.00 -0.04 1.41 1.48 3ngjB1 LYS 8 H 0.15 0.33 -0.41 -0.55 8.42 7.93 3ngjB1 LYS 8 HA 0.11 0.07 0.56 -0.75 4.32 4.31 3ngjB1 LYS 8 HB2 0.04 0.06 0.14 -0.04 1.87 2.06 3ngjB1 LYS 8 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.83 3ngjB1 LYS 8 HG2 0.05 0.14 0.03 -0.04 1.46 1.63 3ngjB1 LYS 8 HG3 0.02 -0.10 0.03 -0.04 1.46 1.37 3ngjB1 LYS 8 HD2 0.03 -0.08 0.02 -0.04 1.69 1.61 3ngjB1 LYS 8 HD3 0.07 -0.03 -0.37 -0.04 1.68 1.30 3ngjB1 LYS 8 HE2 0.02 0.13 -0.07 -0.04 2.99 3.02 3ngjB1 LYS 8 HE3 0.02 -0.13 -0.02 -0.04 2.99 2.81 3ngjB1 TYR 9 H 0.33 0.45 -0.37 -0.55 8.29 8.16 3ngjB1 TYR 9 HA 0.05 0.25 0.86 -0.75 4.56 4.97 3ngjB1 TYR 9 HB2 0.05 0.23 0.08 -0.04 3.06 3.38 3ngjB1 TYR 9 HB3 0.03 -0.23 -0.08 -0.04 2.98 2.66 3ngjB1 TYR 9 HD2 0.05 -0.00 -0.19 -0.04 7.15 6.97 3ngjB1 TYR 9 HE2 0.03 0.04 -0.04 -0.04 6.85 6.84 3ngjB1 ILE 10 H 0.18 0.53 -0.13 -0.55 8.25 8.27 3ngjB1 ILE 10 HA 0.02 0.17 0.48 -0.75 4.18 4.09 3ngjB1 ILE 10 HB 0.06 0.18 0.20 -0.04 1.89 2.30 3ngjB1 ILE 10 HG12 -0.02 -0.09 -0.17 -0.04 1.49 1.17 3ngjB1 ILE 10 HG13 0.12 0.11 -0.14 -0.04 1.21 1.26 3ngjB1 ILE 10 HG23 -0.50 -0.07 -0.28 -0.04 0.93 0.04 3ngjB1 ILE 10 HD13 0.08 -0.05 -0.13 -0.04 0.88 0.75 3ngjB1 ASP 11 H -0.03 0.70 0.36 -0.55 8.40 8.89 3ngjB1 ASP 11 HA -0.01 0.16 0.75 -0.75 4.63 4.78 3ngjB1 ASP 11 HB2 -0.05 -0.06 0.10 -0.04 2.71 2.66 3ngjB1 ASP 11 HB3 -0.05 -0.08 -0.20 -0.04 2.70 2.34 3ngjB1 HIS 12 H 0.04 0.75 0.16 -0.55 8.41 8.82 3ngjB1 HIS 12 HA -0.28 0.05 0.54 -0.75 4.63 4.19 3ngjB1 HIS 12 HB2 -0.39 0.05 0.11 -0.04 3.26 3.00 3ngjB1 HIS 12 HB3 -0.00 0.06 0.30 -0.04 3.20 3.51 3ngjB1 HIS 12 HD2 0.16 0.22 0.07 -0.04 6.97 7.37 3ngjB1 HIS 12 HE1 -0.06 0.03 0.04 -0.04 7.75 7.73 3ngjB1 THR 13 H -0.16 0.41 0.44 -0.55 8.28 8.42 3ngjB1 THR 13 HA -0.11 0.21 0.66 -0.75 4.39 4.40 3ngjB1 THR 13 HB -0.06 -0.11 -0.10 -0.04 4.32 4.01 3ngjB1 THR 13 HG23 -0.03 -0.02 -0.24 -0.04 1.22 0.89 3ngjB1 LEU 14 H -0.09 0.67 0.27 -0.55 8.37 8.67 3ngjB1 LEU 14 HA -0.06 0.03 0.58 -0.75 4.35 4.15 3ngjB1 LEU 14 HB2 -0.15 0.10 0.04 -0.04 1.64 1.59 3ngjB1 LEU 14 HB3 -0.13 0.04 0.14 -0.04 1.64 1.65 3ngjB1 LEU 14 HG -0.05 -0.02 -0.16 -0.04 1.64 1.36 3ngjB1 LEU 14 HD13 -0.04 -0.04 0.08 -0.04 0.93 0.90 3ngjB1 LEU 14 HD23 -0.14 0.00 -0.08 -0.04 0.89 0.63 3ngjB1 LEU 15 H 0.07 0.10 0.07 -0.55 8.37 8.06 3ngjB1 LEU 15 HA 0.10 0.20 0.89 -0.75 4.35 4.79 3ngjB1 LEU 15 HB2 0.37 0.00 -0.06 -0.04 1.64 1.92 3ngjB1 LEU 15 HB3 0.18 0.01 0.05 -0.04 1.64 1.84 3ngjB1 LEU 15 HG -0.01 -0.07 -0.49 -0.04 1.64 1.03 3ngjB1 LEU 15 HD13 -0.19 0.00 -0.19 -0.04 0.93 0.52 3ngjB1 LEU 15 HD23 -0.18 0.01 -0.31 -0.04 0.89 0.37 3ngjB1 LYS 16 H 0.10 0.02 0.02 -0.55 8.42 8.01 3ngjB1 LYS 16 HA 0.26 0.09 0.36 -0.75 4.32 4.28 3ngjB1 LYS 16 HB2 0.07 -0.02 0.02 -0.04 1.87 1.90 3ngjB1 LYS 16 HB3 0.08 -0.00 0.04 -0.04 1.79 1.87 3ngjB1 LYS 16 HG2 0.03 -0.11 0.09 -0.04 1.46 1.43 3ngjB1 LYS 16 HG3 0.01 0.07 0.02 -0.04 1.46 1.52 3ngjB1 LYS 16 HD2 0.01 0.03 0.02 -0.04 1.69 1.72 3ngjB1 LYS 16 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 3ngjB1 LYS 16 HE2 -0.07 -0.03 0.00 -0.04 2.99 2.85 3ngjB1 LYS 16 HE3 -0.05 0.04 0.00 -0.04 2.99 2.94 3ngjB1 ALA 17 H 0.19 0.15 0.19 -0.55 8.40 8.39 3ngjB1 ALA 17 HA 0.13 0.12 0.37 -0.75 4.34 4.20 3ngjB1 ALA 17 HB3 0.10 0.02 0.12 -0.04 1.41 1.61 3ngjB1 ASP 18 H 0.10 -0.03 -0.40 -0.55 8.40 7.52 3ngjB1 ASP 18 HA 0.10 0.27 0.70 -0.75 4.63 4.94 3ngjB1 ASP 18 HB2 0.06 0.03 0.12 -0.04 2.71 2.88 3ngjB1 ASP 18 HB3 0.06 0.02 -0.03 -0.04 2.70 2.71 3ngjB1 ALA 19 H 0.14 0.44 -0.39 -0.55 8.40 8.04 3ngjB1 ALA 19 HA 0.02 -0.04 0.48 -0.75 4.34 4.05 3ngjB1 ALA 19 HB3 0.05 -0.01 -0.02 -0.04 1.41 1.38 3ngjB1 THR 20 H -0.06 0.03 0.20 -0.55 8.28 7.91 3ngjB1 THR 20 HA 0.14 0.32 0.75 -0.75 4.39 4.85 3ngjB1 THR 20 HB 0.02 -0.03 0.14 -0.04 4.32 4.40 3ngjB1 THR 20 HG23 0.04 0.07 0.02 -0.04 1.22 1.30 3ngjB1 GLU 21 H 0.11 0.25 0.17 -0.55 8.60 8.57 3ngjB1 GLU 21 HA -0.75 0.11 0.42 -0.75 4.29 3.31 3ngjB1 GLU 21 HB2 0.32 0.08 0.15 -0.04 2.09 2.60 3ngjB1 GLU 21 HB3 0.06 -0.02 0.14 -0.04 1.99 2.13 3ngjB1 GLU 21 HG2 -0.02 -0.02 -0.16 -0.04 2.34 2.10 3ngjB1 GLU 21 HG3 0.13 0.03 0.05 -0.04 2.34 2.51 3ngjB1 GLU 22 H -0.06 0.10 -0.13 -0.55 8.60 7.96 3ngjB1 GLU 22 HA -0.06 0.13 0.37 -0.75 4.29 3.98 3ngjB1 GLU 22 HB2 -0.04 -0.07 0.07 -0.04 2.09 2.02 3ngjB1 GLU 22 HB3 -0.03 0.07 -0.01 -0.04 1.99 1.98 3ngjB1 GLU 22 HG2 -0.01 0.07 0.03 -0.04 2.34 2.39 3ngjB1 GLU 22 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 3ngjB1 GLN 23 H -0.13 0.04 -0.23 -0.55 8.47 7.61 3ngjB1 GLN 23 HA -0.09 0.09 0.48 -0.75 4.36 4.09 3ngjB1 GLN 23 HB2 -0.15 -0.00 0.18 -0.04 2.15 2.14 3ngjB1 GLN 23 HB3 -0.12 0.03 0.05 -0.04 2.02 1.94 3ngjB1 GLN 23 HG2 -0.05 0.07 0.05 -0.04 2.40 2.43 3ngjB1 GLN 23 HG3 -0.06 -0.05 0.06 -0.04 2.39 2.30 3ngjB1 GLN 23 HE21 -0.01 0.04 0.02 -0.04 6.97 6.98 3ngjB1 GLN 23 HE22 -0.02 0.04 0.02 -0.04 7.69 7.69 3ngjB1 ILE 24 H -0.41 0.52 -0.12 -0.55 8.25 7.69 3ngjB1 ILE 24 HA -0.31 0.02 0.43 -0.75 4.18 3.57 3ngjB1 ILE 24 HB -0.88 0.09 0.12 -0.04 1.89 1.18 3ngjB1 ILE 24 HG12 -0.90 0.04 -0.08 -0.04 1.49 0.51 3ngjB1 ILE 24 HG13 -2.81 0.00 -0.12 -0.04 1.21 -1.76 3ngjB1 ILE 24 HG23 -0.33 0.01 -0.11 -0.04 0.93 0.45 3ngjB1 ILE 24 HD13 -0.45 -0.01 -0.02 -0.04 0.88 0.36 3ngjB1 ARG 25 H -0.20 0.58 -0.08 -0.55 8.46 8.20 3ngjB1 ARG 25 HA -0.06 0.07 0.53 -0.75 4.34 4.12 3ngjB1 ARG 25 HB2 -0.07 0.07 0.17 -0.04 1.90 2.04 3ngjB1 ARG 25 HB3 -0.03 -0.00 0.03 -0.04 1.80 1.75 3ngjB1 ARG 25 HG2 -0.03 0.02 0.03 -0.04 1.67 1.65 3ngjB1 ARG 25 HG3 -0.09 0.06 0.06 -0.04 1.67 1.65 3ngjB1 ARG 25 HD2 -0.03 -0.07 -0.07 -0.04 3.22 3.01 3ngjB1 ARG 25 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 3ngjB1 LYS 26 H -0.07 0.41 -0.21 -0.55 8.42 7.99 3ngjB1 LYS 26 HA 0.01 0.04 0.43 -0.75 4.32 4.04 3ngjB1 LEU 27 H -0.07 0.53 -0.09 -0.55 8.37 8.19 3ngjB1 LEU 27 HA 0.05 -0.03 0.42 -0.75 4.35 4.04 3ngjB1 LEU 27 HB2 -0.15 0.03 0.13 -0.04 1.64 1.61 3ngjB1 LEU 27 HB3 -0.10 0.14 0.15 -0.04 1.64 1.79 3ngjB1 LEU 27 HG -0.08 0.01 -0.13 -0.04 1.64 1.40 3ngjB1 LEU 27 HD13 -0.57 -0.04 -0.23 -0.04 0.93 0.05 3ngjB1 LEU 27 HD23 -0.13 0.01 -0.04 -0.04 0.89 0.70 3ngjB1 CYS 28 H -0.01 0.54 -0.18 -0.55 8.50 8.29 3ngjB1 CYS 28 HA 0.08 0.02 0.45 -0.75 4.58 4.37 3ngjB1 CYS 28 HB2 0.00 0.10 0.14 -0.04 2.97 3.17 3ngjB1 CYS 28 HB3 0.02 0.05 -0.07 -0.04 2.97 2.94 3ngjB1 SER 29 H 0.03 0.59 -0.07 -0.55 8.46 8.47 3ngjB1 SER 29 HA 0.03 0.07 0.46 -0.75 4.49 4.29 3ngjB1 SER 29 HB2 0.02 0.04 0.13 -0.04 3.95 4.09 3ngjB1 SER 29 HB3 0.04 0.04 0.20 -0.04 3.93 4.17 3ngjB1 GLU 30 H 0.13 0.66 -0.12 -0.55 8.60 8.72 3ngjB1 GLU 30 HA 0.19 -0.01 0.42 -0.75 4.29 4.14 3ngjB1 GLU 30 HB2 0.35 0.15 0.18 -0.04 2.09 2.73 3ngjB1 GLU 30 HB3 0.24 -0.10 -0.01 -0.04 1.99 2.08 3ngjB1 GLU 30 HG2 0.22 -0.05 0.03 -0.04 2.34 2.50 3ngjB1 GLU 30 HG3 0.15 0.14 0.08 -0.04 2.34 2.66 3ngjB1 ALA 31 H 0.23 0.55 -0.15 -0.55 8.40 8.48 3ngjB1 ALA 31 HA 0.27 -0.08 0.35 -0.75 4.34 4.13 3ngjB1 ALA 31 HB3 0.27 0.03 0.02 -0.04 1.41 1.70 3ngjB1 ALA 32 H 0.06 0.59 -0.15 -0.55 8.40 8.34 3ngjB1 ALA 32 HA -0.00 0.11 0.47 -0.75 4.34 4.16 3ngjB1 ALA 32 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 3ngjB1 GLU 33 H -0.03 0.43 -0.17 -0.55 8.60 8.28 3ngjB1 GLU 33 HA -0.15 0.00 0.41 -0.75 4.29 3.79 3ngjB1 GLU 33 HB2 -0.11 0.00 0.11 -0.04 2.09 2.05 3ngjB1 GLU 33 HB3 -0.17 -0.01 0.17 -0.04 1.99 1.94 3ngjB1 GLU 33 HG2 -0.63 0.01 -0.21 -0.04 2.34 1.48 3ngjB1 GLU 33 HG3 -0.25 0.00 0.02 -0.04 2.34 2.07 3ngjB1 TYR 34 H -0.12 0.64 0.00 -0.55 8.29 8.26 3ngjB1 TYR 34 HA -0.27 0.10 0.61 -0.75 4.56 4.24 3ngjB1 TYR 34 HB2 -1.24 0.05 0.04 -0.04 3.06 1.87 3ngjB1 TYR 34 HB3 -0.89 -0.04 0.04 -0.04 2.98 2.05 3ngjB1 TYR 34 HD2 -0.18 0.15 0.06 -0.04 7.15 7.14 3ngjB1 TYR 34 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.75 3ngjB1 LYS 35 H -0.17 0.24 -0.48 -0.55 8.42 7.46 3ngjB1 LYS 35 HA -0.05 0.14 0.29 -0.75 4.32 3.94 3ngjB1 LYS 35 HB2 -0.07 0.02 -0.08 -0.04 1.87 1.70 3ngjB1 LYS 35 HB3 -0.03 -0.02 0.14 -0.04 1.79 1.84 3ngjB1 LYS 35 HG2 -0.05 0.13 0.04 -0.04 1.46 1.55 3ngjB1 LYS 35 HG3 -0.10 0.05 -0.24 -0.04 1.46 1.13 3ngjB1 LYS 35 HD2 -0.05 -0.10 -0.04 -0.04 1.69 1.46 3ngjB1 LYS 35 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 3ngjB1 LYS 35 HE2 -0.04 0.11 0.05 -0.04 2.99 3.07 3ngjB1 LYS 35 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 3ngjB1 PHE 36 H -0.14 0.13 -0.04 -0.55 8.34 7.73 3ngjB1 PHE 36 HA 0.03 0.26 0.52 -0.75 4.62 4.67 3ngjB1 PHE 36 HB2 0.02 -0.06 0.08 -0.04 3.15 3.14 3ngjB1 PHE 36 HB3 0.03 0.13 0.20 -0.04 3.06 3.37 3ngjB1 PHE 36 HD2 -0.12 0.12 0.04 -0.04 7.28 7.27 3ngjB1 PHE 36 HE2 -0.47 -0.02 -0.13 -0.04 7.38 6.72 3ngjB1 PHE 36 HZ -0.44 -0.14 -0.36 -0.04 7.32 6.33 3ngjB1 ALA 37 H 0.19 0.31 0.31 -0.55 8.40 8.66 3ngjB1 ALA 37 HA 0.07 0.12 0.56 -0.75 4.34 4.33 3ngjB1 ALA 37 HB3 0.04 0.03 -0.09 -0.04 1.41 1.35 3ngjB1 SER 38 H 0.11 0.31 0.12 -0.55 8.46 8.45 3ngjB1 SER 38 HA 0.05 0.21 0.79 -0.75 4.49 4.80 3ngjB1 SER 38 HB2 0.00 -0.22 -0.28 -0.04 3.95 3.41 3ngjB1 SER 38 HB3 0.01 0.11 -0.10 -0.04 3.93 3.90 3ngjB1 VAL 39 H 0.05 0.54 0.25 -0.55 8.24 8.53 3ngjB1 VAL 39 HA 0.06 0.25 0.75 -0.75 4.13 4.43 3ngjB1 VAL 39 HB -0.00 -0.03 0.04 -0.04 2.12 2.08 3ngjB1 VAL 39 HG13 0.11 0.00 -0.08 -0.04 0.97 0.96 3ngjB1 VAL 39 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 3ngjB1 CYS 40 H -0.04 0.54 -0.02 -0.55 8.50 8.42 3ngjB1 CYS 40 HA -0.04 0.00 0.76 -0.75 4.58 4.55 3ngjB1 CYS 40 HB2 -0.06 0.00 -0.28 -0.04 2.97 2.60 3ngjB1 CYS 40 HB3 -0.07 0.00 -0.14 -0.04 2.97 2.72 3ngjB1 VAL 41 H -0.03 0.69 0.22 -0.55 8.24 8.57 3ngjB1 VAL 41 HA -0.00 0.28 0.90 -0.75 4.13 4.54 3ngjB1 VAL 41 HB 0.16 -0.06 0.08 -0.04 2.12 2.26 3ngjB1 VAL 41 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 3ngjB1 VAL 41 HG23 0.09 0.07 -0.25 -0.04 0.95 0.82 3ngjB1 ASN 42 H 0.16 0.16 0.18 -0.55 8.53 8.48 3ngjB1 ASN 42 HA -0.04 0.10 0.61 -0.75 4.76 4.67 3ngjB1 ASN 42 HB2 0.17 -0.00 0.12 -0.04 2.88 3.13 3ngjB1 ASN 42 HB3 0.03 -0.00 0.11 -0.04 2.79 2.88 3ngjB1 ASN 42 HD21 0.13 0.29 -0.02 -0.04 7.03 7.39 3ngjB1 ASN 42 HD22 0.16 0.01 -0.08 -0.04 7.74 7.78 3ngjB1 PRO 43 HA -0.02 0.11 0.27 -0.51 4.44 4.30 3ngjB1 PRO 43 HB2 -0.05 0.00 0.08 -0.04 2.28 2.27 3ngjB1 PRO 43 HB3 -0.04 0.10 0.12 -0.04 2.02 2.16 3ngjB1 PRO 43 HG2 -0.02 -0.02 0.18 -0.04 2.03 2.13 3ngjB1 PRO 43 HG3 -0.03 0.17 0.19 -0.04 2.03 2.31 3ngjB1 PRO 43 HD2 -0.02 0.06 0.25 -0.04 3.68 3.94 3ngjB1 PRO 43 HD3 -0.05 0.10 0.35 -0.04 3.65 4.02 3ngjB1 THR 44 H -0.11 0.06 -0.28 -0.55 8.28 7.40 3ngjB1 THR 44 HA -0.19 0.11 0.39 -0.75 4.39 3.94 3ngjB1 THR 44 HB -0.25 -0.02 0.08 -0.04 4.32 4.10 3ngjB1 THR 44 HG23 -0.82 -0.01 -0.11 -0.04 1.22 0.24 3ngjB1 TRP 45 H 0.04 0.44 -0.30 -0.55 7.97 7.61 3ngjB1 TRP 45 HA -0.01 0.12 0.64 -0.75 4.62 4.62 3ngjB1 TRP 45 HB2 -0.02 0.09 0.00 -0.04 3.23 3.26 3ngjB1 TRP 45 HB3 -0.01 -0.05 0.08 -0.04 3.23 3.21 3ngjB1 TRP 45 HD1 -0.01 -0.07 -0.01 -0.04 7.22 7.09 3ngjB1 TRP 45 HE1 0.00 0.09 -0.13 -0.04 10.20 10.12 3ngjB1 TRP 45 HE3 -0.00 -0.01 0.01 -0.04 7.59 7.55 3ngjB1 TRP 45 HZ2 0.01 0.14 -0.11 -0.04 7.44 7.43 3ngjB1 TRP 45 HZ3 0.00 0.02 0.00 -0.04 7.13 7.11 3ngjB1 TRP 45 HH2 0.00 -0.09 0.00 -0.04 7.19 7.06 3ngjB1 VAL 46 H 0.05 0.42 -0.34 -0.55 8.24 7.83 3ngjB1 VAL 46 HA 0.07 -0.01 0.25 -0.75 4.13 3.69 3ngjB1 VAL 46 HB 0.00 0.17 0.10 -0.04 2.12 2.35 3ngjB1 VAL 46 HG13 0.01 0.07 -0.35 -0.04 0.97 0.66 3ngjB1 VAL 46 HG23 0.01 -0.03 -0.12 -0.04 0.95 0.77 3ngjB1 PRO 47 HA 0.03 0.33 0.45 -0.51 4.44 4.73 3ngjB1 PRO 47 HB2 0.03 -0.06 0.04 -0.04 2.28 2.26 3ngjB1 PRO 47 HB3 0.01 0.06 0.10 -0.04 2.02 2.16 3ngjB1 PRO 47 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 3ngjB1 PRO 47 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 3ngjB1 PRO 47 HD2 0.00 0.14 -0.11 -0.04 3.68 3.67 3ngjB1 PRO 47 HD3 -0.01 0.14 0.08 -0.04 3.65 3.82 3ngjB1 LEU 48 H 0.14 0.14 -0.24 -0.55 8.37 7.87 3ngjB1 LEU 48 HA 0.09 0.06 0.40 -0.75 4.35 4.15 3ngjB1 LEU 48 HB2 0.25 -0.02 0.09 -0.04 1.64 1.92 3ngjB1 LEU 48 HB3 0.31 0.07 0.09 -0.04 1.64 2.06 3ngjB1 LEU 48 HG 0.07 0.02 -0.28 -0.04 1.64 1.41 3ngjB1 LEU 48 HD13 0.08 -0.00 0.03 -0.04 0.93 1.00 3ngjB1 LEU 48 HD23 0.13 -0.02 -0.03 -0.04 0.89 0.94 3ngjB1 CYS 49 H 0.13 0.54 -0.09 -0.55 8.50 8.53 3ngjB1 CYS 49 HA 0.04 -0.02 0.42 -0.75 4.58 4.27 3ngjB1 CYS 49 HB2 0.07 0.12 0.06 -0.04 2.97 3.17 3ngjB1 CYS 49 HB3 0.04 -0.02 -0.02 -0.04 2.97 2.93 3ngjB1 ALA 50 H 0.05 0.64 -0.19 -0.55 8.40 8.35 3ngjB1 ALA 50 HA 0.03 0.00 0.32 -0.75 4.34 3.94 3ngjB1 ALA 50 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 3ngjB1 GLU 51 H 0.04 0.46 -0.16 -0.55 8.60 8.40 3ngjB1 GLU 51 HA 0.02 0.01 0.42 -0.75 4.29 3.99 3ngjB1 GLU 51 HB2 0.03 0.00 0.13 -0.04 2.09 2.21 3ngjB1 GLU 51 HB3 0.04 0.09 0.22 -0.04 1.99 2.30 3ngjB1 GLU 51 HG2 0.02 0.02 -0.22 -0.04 2.34 2.12 3ngjB1 GLU 51 HG3 0.02 -0.03 0.03 -0.04 2.34 2.32 3ngjB1 LEU 52 H 0.03 0.51 -0.10 -0.55 8.37 8.26 3ngjB1 LEU 52 HA 0.02 0.01 0.31 -0.75 4.35 3.93 3ngjB1 LEU 52 HB2 0.02 0.03 0.13 -0.04 1.64 1.78 3ngjB1 LEU 52 HB3 0.02 -0.06 0.03 -0.04 1.64 1.58 3ngjB1 LEU 52 HG 0.03 0.14 0.07 -0.04 1.64 1.84 3ngjB1 LEU 52 HD13 0.00 -0.04 -0.05 -0.04 0.93 0.80 3ngjB1 LEU 52 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 3ngjB1 LEU 53 H 0.02 0.51 -0.27 -0.55 8.37 8.08 3ngjB1 LEU 53 HA 0.02 0.13 0.60 -0.75 4.35 4.34 3ngjB1 LEU 53 HB2 0.03 0.10 0.01 -0.04 1.64 1.73 3ngjB1 LEU 53 HB3 0.03 0.01 0.10 -0.04 1.64 1.74 3ngjB1 LEU 53 HG 0.03 -0.04 -0.05 -0.04 1.64 1.54 3ngjB1 LEU 53 HD13 0.04 -0.03 -0.18 -0.04 0.93 0.72 3ngjB1 LEU 53 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 3ngjB1 LYS 54 H 0.02 0.33 -0.30 -0.55 8.42 7.91 3ngjB1 LYS 54 HA 0.01 -0.06 0.52 -0.75 4.32 4.03 3ngjB1 GLY 55 H 0.01 0.10 0.26 -0.55 8.43 8.25 3ngjB1 GLY 55 HA2 0.00 -0.03 0.35 -0.51 4.01 3.83 3ngjB1 GLY 55 HA3 0.00 0.07 0.27 -0.51 4.01 3.84 3ngjB1 THR 56 H 0.01 0.46 -0.16 -0.55 8.28 8.03 3ngjB1 THR 56 HA -0.00 0.15 0.68 -0.75 4.39 4.46 3ngjB1 THR 56 HB 0.00 -0.04 0.12 -0.04 4.32 4.37 3ngjB1 THR 56 HG23 0.01 0.04 -0.13 -0.04 1.22 1.10 3ngjB1 GLY 57 H 0.01 0.03 -0.03 -0.55 8.43 7.89 3ngjB1 GLY 57 HA2 0.01 -0.04 0.27 -0.51 4.01 3.74 3ngjB1 GLY 57 HA3 0.01 0.15 0.60 -0.51 4.01 4.26 3ngjB1 VAL 58 H 0.02 0.01 -0.34 -0.55 8.24 7.38 3ngjB1 VAL 58 HA 0.05 0.37 0.70 -0.75 4.13 4.49 3ngjB1 VAL 58 HB 0.05 -0.07 -0.06 -0.04 2.12 1.99 3ngjB1 VAL 58 HG13 0.09 0.00 -0.39 -0.04 0.97 0.64 3ngjB1 VAL 58 HG23 0.05 0.06 -0.35 -0.04 0.95 0.66 3ngjB1 LYS 59 H 0.03 0.65 0.32 -0.55 8.42 8.87 3ngjB1 LYS 59 HA 0.02 0.09 0.50 -0.75 4.32 4.17 3ngjB1 LYS 59 HB2 0.01 -0.04 0.01 -0.04 1.87 1.82 3ngjB1 LYS 59 HB3 0.01 -0.05 -0.07 -0.04 1.79 1.64 3ngjB1 LYS 59 HG2 0.02 0.15 0.03 -0.04 1.46 1.62 3ngjB1 LYS 59 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 3ngjB1 LYS 59 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 3ngjB1 LYS 59 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 3ngjB1 LYS 59 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3ngjB1 LYS 59 HE3 0.01 0.03 -0.05 -0.04 2.99 2.95 3ngjB1 VAL 60 H 0.01 0.22 0.18 -0.55 8.24 8.11 3ngjB1 VAL 60 HA 0.02 0.12 0.94 -0.75 4.13 4.45 3ngjB1 VAL 60 HB 0.01 0.10 0.19 -0.04 2.12 2.38 3ngjB1 VAL 60 HG13 0.02 -0.02 -0.21 -0.04 0.97 0.72 3ngjB1 VAL 60 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 3ngjB1 CYS 61 H -0.00 0.76 0.32 -0.55 8.50 9.02 3ngjB1 CYS 61 HA -0.03 0.27 0.93 -0.75 4.58 5.00 3ngjB1 CYS 61 HB2 -0.04 0.02 -0.14 -0.04 2.97 2.77 3ngjB1 CYS 61 HB3 -0.04 0.07 0.01 -0.04 2.97 2.98 3ngjB1 THR 62 H -0.04 0.57 0.28 -0.55 8.28 8.54 3ngjB1 THR 62 HA -0.07 0.26 0.75 -0.75 4.39 4.58 3ngjB1 THR 62 HB -0.01 0.02 -0.21 -0.04 4.32 4.07 3ngjB1 THR 62 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.05 3ngjB1 VAL 63 H -0.12 0.23 0.22 -0.55 8.24 8.02 3ngjB1 VAL 63 HA -0.10 0.29 0.94 -0.75 4.13 4.50 3ngjB1 VAL 63 HB -0.46 -0.00 -0.02 -0.04 2.12 1.60 3ngjB1 VAL 63 HG13 -0.55 0.00 -0.24 -0.04 0.97 0.14 3ngjB1 VAL 63 HG23 -0.54 -0.00 -0.07 -0.04 0.95 0.30 3ngjB1 ILE 64 H 0.05 0.64 0.25 -0.55 8.25 8.64 3ngjB1 ILE 64 HA 0.03 0.14 0.86 -0.75 4.18 4.45 3ngjB1 ILE 64 HB 0.03 -0.04 -0.08 -0.04 1.89 1.76 3ngjB1 ILE 64 HG12 -0.01 -0.09 -0.45 -0.04 1.49 0.90 3ngjB1 ILE 64 HG13 0.00 0.10 -0.21 -0.04 1.21 1.06 3ngjB1 ILE 64 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 3ngjB1 ILE 64 HD13 -0.01 0.06 -0.31 -0.04 0.88 0.58 3ngjB1 GLY 65 H 0.05 0.19 0.15 -0.55 8.43 8.27 3ngjB1 GLY 65 HA2 0.03 0.04 0.28 -0.51 4.01 3.86 3ngjB1 GLY 65 HA3 0.04 0.12 0.45 -0.51 4.01 4.10 3ngjB1 PHE 66 H 0.14 0.19 -0.13 -0.55 8.34 7.99 3ngjB1 PHE 66 HA -0.06 0.09 0.43 -0.75 4.62 4.33 3ngjB1 PHE 66 HB2 -0.04 0.08 -0.29 -0.04 3.15 2.86 3ngjB1 PHE 66 HB3 -0.07 0.03 -0.17 -0.04 3.06 2.81 3ngjB1 PHE 66 HD2 -0.12 0.04 -0.26 -0.04 7.28 6.90 3ngjB1 PHE 66 HE2 -0.26 0.01 -0.07 -0.04 7.38 7.02 3ngjB1 PHE 66 HZ 0.21 0.14 -0.05 -0.04 7.32 7.59 3ngjB1 PRO 67 HA -1.18 0.06 0.30 -0.51 4.44 3.11 3ngjB1 PRO 67 HB2 -0.57 -0.03 0.01 -0.04 2.28 1.65 3ngjB1 PRO 67 HB3 -1.80 0.02 0.01 -0.04 2.02 0.22 3ngjB1 PRO 67 HG2 -0.35 0.06 -0.05 -0.04 2.03 1.66 3ngjB1 PRO 67 HG3 -0.89 0.06 0.02 -0.04 2.03 1.17 3ngjB1 PRO 67 HD2 -0.26 0.08 0.24 -0.04 3.68 3.70 3ngjB1 PRO 67 HD3 -0.40 0.18 0.26 -0.04 3.65 3.64 3ngjB1 LEU 68 H -0.16 0.12 -0.08 -0.55 8.37 7.70 3ngjB1 LEU 68 HA -0.08 0.16 0.49 -0.75 4.35 4.17 3ngjB1 LEU 68 HB2 -0.06 -0.05 0.01 -0.04 1.64 1.49 3ngjB1 LEU 68 HB3 -0.06 0.03 0.07 -0.04 1.64 1.64 3ngjB1 LEU 68 HG -0.11 -0.02 -0.03 -0.04 1.64 1.44 3ngjB1 LEU 68 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 3ngjB1 LEU 68 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.65 3ngjB1 GLY 69 H -0.05 0.45 0.09 -0.55 8.43 8.38 3ngjB1 GLY 69 HA2 0.00 0.13 0.35 -0.51 4.01 3.99 3ngjB1 GLY 69 HA3 -0.00 0.32 0.34 -0.51 4.01 4.16 3ngjB1 ALA 70 H -0.03 0.02 -0.34 -0.55 8.40 7.51 3ngjB1 ALA 70 HA -0.02 0.13 0.50 -0.75 4.34 4.20 3ngjB1 ALA 70 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 3ngjB1 THR 71 H -0.00 0.38 -0.20 -0.55 8.28 7.91 3ngjB1 THR 71 HA -0.01 0.20 0.76 -0.75 4.39 4.59 3ngjB1 THR 71 HB -0.00 -0.02 -0.18 -0.04 4.32 4.07 3ngjB1 THR 71 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 3ngjB1 PRO 72 HA 0.00 0.11 0.38 -0.51 4.44 4.43 3ngjB1 PRO 72 HB2 0.00 -0.13 0.03 -0.04 2.28 2.14 3ngjB1 PRO 72 HB3 -0.00 0.08 0.13 -0.04 2.02 2.18 3ngjB1 PRO 72 HG2 -0.01 0.08 0.09 -0.04 2.03 2.15 3ngjB1 PRO 72 HG3 -0.01 0.10 0.08 -0.04 2.03 2.17 3ngjB1 PRO 72 HD2 -0.00 0.09 0.19 -0.04 3.68 3.91 3ngjB1 PRO 72 HD3 -0.01 0.21 0.21 -0.04 3.65 4.02 3ngjB1 SER 73 H 0.01 0.18 0.20 -0.55 8.46 8.30 3ngjB1 SER 73 HA 0.02 0.12 0.36 -0.75 4.49 4.24 3ngjB1 SER 73 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 3ngjB1 SER 73 HB3 0.02 0.12 0.09 -0.04 3.93 4.12 3ngjB1 GLU 74 H 0.01 0.08 -0.17 -0.55 8.60 7.97 3ngjB1 GLU 74 HA 0.03 0.15 0.48 -0.75 4.29 4.20 3ngjB1 GLU 74 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 3ngjB1 GLU 74 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 3ngjB1 GLU 74 HG2 0.00 -0.08 -0.08 -0.04 2.34 2.14 3ngjB1 GLU 74 HG3 -0.01 0.08 -0.05 -0.04 2.34 2.31 3ngjB1 VAL 75 H 0.02 0.22 -0.31 -0.55 8.24 7.62 3ngjB1 VAL 75 HA 0.07 0.10 0.57 -0.75 4.13 4.12 3ngjB1 VAL 75 HB 0.02 0.12 0.04 -0.04 2.12 2.26 3ngjB1 VAL 75 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.89 3ngjB1 VAL 75 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.91 3ngjB1 LYS 76 H 0.03 0.44 -0.10 -0.55 8.42 8.24 3ngjB1 LYS 76 HA 0.04 -0.08 0.34 -0.75 4.32 3.87 3ngjB1 LYS 76 HB2 0.03 0.15 0.10 -0.04 1.87 2.11 3ngjB1 LYS 76 HB3 0.03 0.00 -0.06 -0.04 1.79 1.72 3ngjB1 LYS 76 HG2 0.03 -0.16 -0.06 -0.04 1.46 1.23 3ngjB1 LYS 76 HG3 0.02 0.09 -0.10 -0.04 1.46 1.43 3ngjB1 LYS 76 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 3ngjB1 LYS 76 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 3ngjB1 LYS 76 HE2 0.02 -0.15 -0.01 -0.04 2.99 2.81 3ngjB1 LYS 76 HE3 0.01 0.17 -0.04 -0.04 2.99 3.09 3ngjB1 ALA 77 H 0.05 0.50 -0.27 -0.55 8.40 8.13 3ngjB1 ALA 77 HA 0.03 0.08 0.30 -0.75 4.34 3.99 3ngjB1 ALA 77 HB3 0.05 0.02 0.03 -0.04 1.41 1.46 3ngjB1 TYR 78 H 0.16 0.39 -0.23 -0.55 8.29 8.06 3ngjB1 TYR 78 HA -0.00 0.06 0.46 -0.75 4.56 4.32 3ngjB1 TYR 78 HB2 -0.00 0.07 0.15 -0.04 3.06 3.25 3ngjB1 TYR 78 HB3 -0.00 0.00 0.18 -0.04 2.98 3.12 3ngjB1 TYR 78 HD2 -0.01 0.00 -0.04 -0.04 7.15 7.07 3ngjB1 TYR 78 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.78 3ngjB1 GLU 79 H 0.09 0.61 -0.06 -0.55 8.60 8.69 3ngjB1 GLU 79 HA -0.09 0.00 0.46 -0.75 4.29 3.91 3ngjB1 GLU 79 HB2 0.04 0.01 0.13 -0.04 2.09 2.23 3ngjB1 GLU 79 HB3 0.02 0.09 0.14 -0.04 1.99 2.19 3ngjB1 GLU 79 HG2 -0.02 0.05 -0.06 -0.04 2.34 2.28 3ngjB1 GLU 79 HG3 -0.01 -0.00 0.10 -0.04 2.34 2.38 3ngjB1 THR 80 H -0.02 0.49 -0.32 -0.55 8.28 7.89 3ngjB1 THR 80 HA -0.03 -0.05 0.33 -0.75 4.39 3.88 3ngjB1 THR 80 HB -0.01 0.18 0.13 -0.04 4.32 4.58 3ngjB1 THR 80 HG23 -0.01 0.06 -0.32 -0.04 1.22 0.91 3ngjB1 LYS 81 H -0.08 0.55 -0.03 -0.55 8.42 8.32 3ngjB1 LYS 81 HA -0.06 0.17 0.44 -0.75 4.32 4.13 3ngjB1 VAL 82 H -0.29 0.56 -0.15 -0.55 8.24 7.80 3ngjB1 VAL 82 HA -0.16 0.02 0.45 -0.75 4.13 3.69 3ngjB1 VAL 82 HB -0.23 0.07 0.15 -0.04 2.12 2.06 3ngjB1 VAL 82 HG13 -0.11 -0.02 -0.10 -0.04 0.97 0.70 3ngjB1 VAL 82 HG23 -0.60 0.03 0.03 -0.04 0.95 0.36 3ngjB1 ALA 83 H -0.10 0.57 -0.10 -0.55 8.40 8.22 3ngjB1 ALA 83 HA -0.05 -0.02 0.38 -0.75 4.34 3.89 3ngjB1 ALA 83 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 3ngjB1 VAL 84 H -0.05 0.63 -0.16 -0.55 8.24 8.11 3ngjB1 VAL 84 HA -0.02 0.11 0.45 -0.75 4.13 3.92 3ngjB1 VAL 84 HB -0.03 0.08 0.14 -0.04 2.12 2.27 3ngjB1 VAL 84 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.91 3ngjB1 VAL 84 HG23 -0.02 0.05 -0.02 -0.04 0.95 0.92 3ngjB1 GLU 85 H -0.05 0.55 -0.07 -0.55 8.60 8.49 3ngjB1 GLU 85 HA -0.02 0.01 0.46 -0.75 4.29 3.99 3ngjB1 GLU 85 HB2 -0.06 0.08 0.17 -0.04 2.09 2.24 3ngjB1 GLU 85 HB3 -0.03 -0.09 0.04 -0.04 1.99 1.87 3ngjB1 GLU 85 HG2 -0.03 -0.06 0.06 -0.04 2.34 2.28 3ngjB1 GLU 85 HG3 -0.05 0.27 0.14 -0.04 2.34 2.66 3ngjB1 GLN 86 H -0.04 0.43 -0.36 -0.55 8.47 7.96 3ngjB1 GLN 86 HA -0.01 0.05 0.57 -0.75 4.36 4.21 3ngjB1 GLN 86 HB2 -0.03 0.05 0.09 -0.04 2.15 2.22 3ngjB1 GLN 86 HB3 -0.01 -0.14 0.09 -0.04 2.02 1.91 3ngjB1 GLN 86 HG2 -0.03 -0.04 -0.02 -0.04 2.40 2.27 3ngjB1 GLN 86 HG3 -0.05 0.25 0.03 -0.04 2.39 2.57 3ngjB1 GLN 86 HE21 -0.05 -0.06 -0.01 -0.04 6.97 6.81 3ngjB1 GLN 86 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 3ngjB1 GLY 87 H -0.01 0.35 -0.30 -0.55 8.43 7.91 3ngjB1 GLY 87 HA2 -0.00 0.06 0.18 -0.51 4.01 3.74 3ngjB1 GLY 87 HA3 0.01 0.07 0.69 -0.51 4.01 4.26 3ngjB1 ALA 88 H -0.01 0.51 0.08 -0.55 8.40 8.44 3ngjB1 ALA 88 HA 0.00 0.00 0.50 -0.75 4.34 4.08 3ngjB1 ALA 88 HB3 -0.01 -0.02 -0.20 -0.04 1.41 1.14 3ngjB1 GLU 89 H -0.00 0.65 0.42 -0.55 8.60 9.13 3ngjB1 GLU 89 HA 0.00 0.21 0.93 -0.75 4.29 4.68 3ngjB1 GLU 89 HB2 0.00 -0.08 0.14 -0.04 2.09 2.11 3ngjB1 GLU 89 HB3 0.01 -0.02 0.13 -0.04 1.99 2.06 3ngjB1 GLU 89 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3ngjB1 GLU 89 HG3 0.00 0.17 -0.19 -0.04 2.34 2.29 3ngjB1 GLU 90 H -0.01 0.33 0.28 -0.55 8.60 8.65 3ngjB1 GLU 90 HA -0.01 0.29 0.70 -0.75 4.29 4.51 3ngjB1 GLU 90 HB2 -0.04 -0.14 -0.03 -0.04 2.09 1.84 3ngjB1 GLU 90 HB3 -0.05 -0.01 -0.07 -0.04 1.99 1.82 3ngjB1 GLU 90 HG2 -0.01 0.12 -0.04 -0.04 2.34 2.38 3ngjB1 GLU 90 HG3 -0.01 -0.06 -0.47 -0.04 2.34 1.76 3ngjB1 VAL 91 H -0.01 0.77 0.25 -0.55 8.24 8.70 3ngjB1 VAL 91 HA -0.03 0.19 0.84 -0.75 4.13 4.37 3ngjB1 VAL 91 HB -0.01 -0.10 -0.10 -0.04 2.12 1.87 3ngjB1 VAL 91 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 3ngjB1 VAL 91 HG23 0.01 0.04 -0.08 -0.04 0.95 0.87 3ngjB1 ASP 92 H -0.04 0.64 0.29 -0.55 8.40 8.75 3ngjB1 ASP 92 HA 0.01 0.22 0.89 -0.75 4.63 5.00 3ngjB1 ASP 92 HB2 -0.06 -0.03 0.08 -0.04 2.71 2.66 3ngjB1 ASP 92 HB3 0.01 -0.05 -0.11 -0.04 2.70 2.51 3ngjB1 MET 93 H 0.04 0.70 0.27 -0.55 8.47 8.93 3ngjB1 MET 93 HA 0.07 0.11 0.77 -0.75 4.52 4.71 3ngjB1 MET 93 HB2 0.04 0.04 -0.03 -0.04 2.15 2.17 3ngjB1 MET 93 HB3 0.04 0.00 -0.04 -0.04 2.03 1.99 3ngjB1 MET 93 HG2 0.04 0.20 0.04 -0.04 2.63 2.87 3ngjB1 MET 93 HG3 0.05 -0.15 -0.23 -0.04 2.56 2.19 3ngjB1 MET 93 HE3 0.04 -0.03 -0.33 -0.04 2.10 1.74 3ngjB1 VAL 94 H 0.08 0.45 0.22 -0.55 8.24 8.44 3ngjB1 VAL 94 HA 0.07 0.16 0.93 -0.75 4.13 4.53 3ngjB1 VAL 94 HB 0.02 0.05 0.02 -0.04 2.12 2.17 3ngjB1 VAL 94 HG13 -0.00 0.09 -0.20 -0.04 0.97 0.82 3ngjB1 VAL 94 HG23 0.08 -0.05 -0.18 -0.04 0.95 0.75 3ngjB1 ILE 95 H 0.05 0.49 0.14 -0.55 8.25 8.37 3ngjB1 ILE 95 HA 0.03 0.07 0.50 -0.75 4.18 4.03 3ngjB1 ILE 95 HB 0.04 -0.06 -0.04 -0.04 1.89 1.80 3ngjB1 ILE 95 HG12 0.05 0.12 0.06 -0.04 1.49 1.67 3ngjB1 ILE 95 HG13 0.04 -0.11 -0.32 -0.04 1.21 0.78 3ngjB1 ILE 95 HG23 0.05 0.04 -0.10 -0.04 0.93 0.89 3ngjB1 ILE 95 HD13 0.06 0.03 -0.08 -0.04 0.88 0.85 3ngjB1 ASN 96 H 0.02 0.12 0.14 -0.55 8.53 8.26 3ngjB1 ASN 96 HA -0.00 0.31 0.81 -0.75 4.76 5.13 3ngjB1 ASN 96 HB2 0.00 0.14 0.20 -0.04 2.88 3.17 3ngjB1 ASN 96 HB3 -0.01 -0.09 0.24 -0.04 2.79 2.89 3ngjB1 ASN 96 HD21 -0.02 -0.02 -0.06 -0.04 7.03 6.90 3ngjB1 ASN 96 HD22 -0.01 0.08 0.02 -0.04 7.74 7.79 3ngjB1 ILE 97 H -0.00 0.41 0.09 -0.55 8.25 8.20 3ngjB1 ILE 97 HA 0.01 0.06 0.35 -0.75 4.18 3.84 3ngjB1 ILE 97 HB -0.02 0.02 0.09 -0.04 1.89 1.93 3ngjB1 ILE 97 HG12 0.07 0.04 -0.05 -0.04 1.49 1.51 3ngjB1 ILE 97 HG13 0.04 0.12 -0.06 -0.04 1.21 1.26 3ngjB1 ILE 97 HG23 0.01 0.00 -0.05 -0.04 0.93 0.85 3ngjB1 ILE 97 HD13 0.14 0.00 0.01 -0.04 0.88 0.99 3ngjB1 GLY 98 H -0.03 0.15 -0.13 -0.55 8.43 7.86 3ngjB1 GLY 98 HA2 -0.05 0.10 0.42 -0.51 4.01 3.97 3ngjB1 GLY 98 HA3 -0.04 0.08 0.25 -0.51 4.01 3.79 3ngjB1 MET 99 H -0.04 0.18 -0.37 -0.55 8.47 7.69 3ngjB1 MET 99 HA -0.08 0.06 0.45 -0.75 4.52 4.20 3ngjB1 MET 99 HB2 -0.05 0.22 0.12 -0.04 2.15 2.41 3ngjB1 MET 99 HB3 -0.08 0.04 -0.01 -0.04 2.03 1.94 3ngjB1 MET 99 HG2 -0.04 0.01 -0.00 -0.04 2.63 2.55 3ngjB1 MET 99 HG3 -0.03 -0.05 -0.01 -0.04 2.56 2.43 3ngjB1 MET 99 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.04 3ngjB1 VAL 100 H -0.08 0.33 -0.15 -0.55 8.24 7.79 3ngjB1 VAL 100 HA -0.44 -0.02 0.31 -0.75 4.13 3.23 3ngjB1 VAL 100 HB -0.01 0.16 0.16 -0.04 2.12 2.39 3ngjB1 VAL 100 HG13 0.10 -0.00 -0.13 -0.04 0.97 0.90 3ngjB1 VAL 100 HG23 0.06 0.03 -0.02 -0.04 0.95 0.98 3ngjB1 LYS 101 H -0.07 0.54 -0.10 -0.55 8.42 8.24 3ngjB1 LYS 101 HA -0.04 0.04 0.47 -0.75 4.32 4.04 3ngjB1 LYS 101 HB2 -0.05 0.05 0.10 -0.04 1.87 1.94 3ngjB1 LYS 101 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.79 3ngjB1 LYS 101 HG2 -0.02 0.14 0.05 -0.04 1.46 1.59 3ngjB1 LYS 101 HG3 -0.03 -0.03 0.00 -0.04 1.46 1.36 3ngjB1 LYS 101 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.70 3ngjB1 LYS 101 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.57 3ngjB1 LYS 101 HE2 0.03 -0.05 0.02 -0.04 2.99 2.95 3ngjB1 LYS 101 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 3ngjB1 ALA 102 H -0.10 0.35 -0.32 -0.55 8.40 7.78 3ngjB1 ALA 102 HA -0.06 0.13 0.69 -0.75 4.34 4.34 3ngjB1 ALA 102 HB3 -0.07 -0.01 0.12 -0.04 1.41 1.41 3ngjB1 LYS 103 H -0.22 0.44 -0.52 -0.55 8.42 7.57 3ngjB1 LYS 103 HA -0.62 0.03 0.30 -0.75 4.32 3.28 3ngjB1 LYS 103 HB2 -0.02 0.13 0.10 -0.04 1.87 2.04 3ngjB1 LYS 103 HB3 0.07 -0.09 0.21 -0.04 1.79 1.95 3ngjB1 LYS 103 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 3ngjB1 LYS 103 HG3 -0.02 0.08 -0.24 -0.04 1.46 1.25 3ngjB1 LYS 103 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.68 3ngjB1 LYS 103 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 3ngjB1 LYS 103 HE2 0.13 -0.02 0.04 -0.04 2.99 3.10 3ngjB1 LYS 103 HE3 0.17 -0.03 0.02 -0.04 2.99 3.11 3ngjB1 LYS 104 H -0.27 0.59 -0.26 -0.55 8.42 7.93 3ngjB1 LYS 104 HA -0.06 0.14 0.69 -0.75 4.32 4.34 3ngjB1 LYS 104 HB2 -0.10 0.02 0.18 -0.04 1.87 1.92 3ngjB1 LYS 104 HB3 -0.05 -0.14 0.16 -0.04 1.79 1.71 3ngjB1 LYS 104 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.38 3ngjB1 LYS 104 HG3 -0.07 0.22 -0.18 -0.04 1.46 1.38 3ngjB1 LYS 104 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 3ngjB1 LYS 104 HD3 -0.04 -0.07 0.02 -0.04 1.68 1.55 3ngjB1 LYS 104 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 3ngjB1 LYS 104 HE3 -0.03 0.07 0.01 -0.04 2.99 3.00 3ngjB1 TYR 105 H 0.05 0.48 -0.16 -0.55 8.29 8.11 3ngjB1 TYR 105 HA 0.01 0.03 0.25 -0.75 4.56 4.09 3ngjB1 TYR 105 HB2 0.01 0.08 0.04 -0.04 3.06 3.15 3ngjB1 TYR 105 HB3 0.01 0.06 -0.02 -0.04 2.98 2.99 3ngjB1 TYR 105 HD2 0.01 0.04 -0.05 -0.04 7.15 7.11 3ngjB1 TYR 105 HE2 0.01 0.02 -0.00 -0.04 6.85 6.83 3ngjB1 ASP 106 H 0.09 0.16 -0.08 -0.55 8.40 8.02 3ngjB1 ASP 106 HA 0.06 0.16 0.63 -0.75 4.63 4.72 3ngjB1 ASP 106 HB2 0.03 -0.02 0.07 -0.04 2.71 2.75 3ngjB1 ASP 106 HB3 0.03 0.06 0.03 -0.04 2.70 2.78 3ngjB1 ASP 107 H 0.02 0.11 -0.33 -0.55 8.40 7.66 3ngjB1 ASP 107 HA 0.01 0.10 0.53 -0.75 4.63 4.52 3ngjB1 ASP 107 HB2 -0.02 0.16 0.13 -0.04 2.71 2.94 3ngjB1 ASP 107 HB3 -0.01 -0.03 0.00 -0.04 2.70 2.62 3ngjB1 VAL 108 H 0.02 0.49 -0.02 -0.55 8.24 8.17 3ngjB1 VAL 108 HA 0.03 -0.03 0.51 -0.75 4.13 3.89 3ngjB1 VAL 108 HB 0.15 0.13 0.11 -0.04 2.12 2.46 3ngjB1 VAL 108 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.88 3ngjB1 VAL 108 HG23 -0.02 0.05 -0.10 -0.04 0.95 0.84 3ngjB1 GLU 109 H 0.07 0.52 -0.27 -0.55 8.60 8.37 3ngjB1 GLU 109 HA 0.05 0.05 0.31 -0.75 4.29 3.95 3ngjB1 GLU 109 HB2 0.06 0.02 0.14 -0.04 2.09 2.27 3ngjB1 GLU 109 HB3 0.04 0.05 0.18 -0.04 1.99 2.22 3ngjB1 GLU 109 HG2 0.03 -0.02 -0.18 -0.04 2.34 2.13 3ngjB1 GLU 109 HG3 0.03 0.15 0.06 -0.04 2.34 2.53 3ngjB1 LYS 110 H 0.03 0.52 -0.13 -0.55 8.42 8.29 3ngjB1 LYS 110 HA 0.02 0.07 0.41 -0.75 4.32 4.06 3ngjB1 LYS 110 HB2 0.02 0.02 0.19 -0.04 1.87 2.06 3ngjB1 LYS 110 HB3 0.01 -0.07 -0.01 -0.04 1.79 1.68 3ngjB1 LYS 110 HG2 0.02 0.00 0.04 -0.04 1.46 1.47 3ngjB1 LYS 110 HG3 0.02 0.14 0.07 -0.04 1.46 1.65 3ngjB1 LYS 110 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 3ngjB1 LYS 110 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 3ngjB1 LYS 110 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 3ngjB1 LYS 110 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 3ngjB1 ASP 111 H 0.02 0.53 -0.27 -0.55 8.40 8.13 3ngjB1 ASP 111 HA 0.02 -0.08 0.47 -0.75 4.63 4.29 3ngjB1 ASP 111 HB2 0.01 0.04 0.18 -0.04 2.71 2.90 3ngjB1 ASP 111 HB3 0.02 0.15 0.23 -0.04 2.70 3.07 3ngjB1 VAL 112 H 0.03 0.53 -0.08 -0.55 8.24 8.17 3ngjB1 VAL 112 HA 0.03 -0.03 0.39 -0.75 4.13 3.77 3ngjB1 VAL 112 HB 0.03 0.16 0.10 -0.04 2.12 2.38 3ngjB1 VAL 112 HG13 0.03 0.00 -0.15 -0.04 0.97 0.82 3ngjB1 VAL 112 HG23 0.04 0.01 -0.05 -0.04 0.95 0.92 3ngjB1 LYS 113 H 0.03 0.64 -0.07 -0.55 8.42 8.46 3ngjB1 LYS 113 HA 0.02 0.15 0.41 -0.75 4.32 4.15 3ngjB1 LYS 113 HB2 0.02 0.06 0.14 -0.04 1.87 2.04 3ngjB1 LYS 113 HB3 0.02 0.00 0.15 -0.04 1.79 1.91 3ngjB1 LYS 113 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.38 3ngjB1 LYS 113 HG3 0.02 -0.07 -0.11 -0.04 1.46 1.25 3ngjB1 LYS 113 HD2 0.02 -0.06 0.12 -0.04 1.69 1.72 3ngjB1 LYS 113 HD3 0.02 0.17 0.13 -0.04 1.68 1.96 3ngjB1 LYS 113 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 3ngjB1 LYS 113 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 3ngjB1 ALA 114 H 0.02 0.47 -0.31 -0.55 8.40 8.03 3ngjB1 ALA 114 HA 0.02 0.01 0.42 -0.75 4.34 4.04 3ngjB1 ALA 114 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 3ngjB1 VAL 115 H 0.02 0.37 -0.19 -0.55 8.24 7.90 3ngjB1 VAL 115 HA 0.02 0.01 0.47 -0.75 4.13 3.88 3ngjB1 VAL 115 HB 0.03 0.15 0.09 -0.04 2.12 2.34 3ngjB1 VAL 115 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 3ngjB1 VAL 115 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.80 3ngjB1 VAL 116 H 0.02 0.60 -0.02 -0.55 8.24 8.29 3ngjB1 VAL 116 HA 0.02 0.01 0.39 -0.75 4.13 3.80 3ngjB1 VAL 116 HB 0.02 0.03 0.15 -0.04 2.12 2.28 3ngjB1 VAL 116 HG13 0.02 0.05 -0.10 -0.04 0.97 0.90 3ngjB1 VAL 116 HG23 0.03 -0.00 -0.21 -0.04 0.95 0.73 3ngjB1 ASP 117 H 0.02 0.65 -0.11 -0.55 8.40 8.40 3ngjB1 ASP 117 HA 0.01 0.04 0.38 -0.75 4.63 4.31 3ngjB1 ASP 117 HB2 0.02 0.06 0.14 -0.04 2.71 2.88 3ngjB1 ASP 117 HB3 0.01 -0.08 0.00 -0.04 2.70 2.60 3ngjB1 ALA 118 H 0.01 0.35 -0.29 -0.55 8.40 7.93 3ngjB1 ALA 118 HA 0.01 0.00 0.46 -0.75 4.34 4.06 3ngjB1 ALA 118 HB3 0.01 -0.04 0.14 -0.04 1.41 1.48 3ngjB1 SER 119 H 0.01 0.45 -0.37 -0.55 8.46 8.00 3ngjB1 SER 119 HA -0.00 -0.07 0.20 -0.75 4.49 3.86 3ngjB1 SER 119 HB2 0.01 -0.04 -0.19 -0.04 3.95 3.68 3ngjB1 SER 119 HB3 0.01 -0.11 -0.07 -0.04 3.93 3.72 3ngjB1 GLY 120 H 0.01 0.27 -0.39 -0.55 8.43 7.76 3ngjB1 GLY 120 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 3ngjB1 GLY 120 HA3 0.00 -0.07 0.44 -0.51 4.01 3.87 3ngjB1 LYS 121 H 0.00 0.08 0.23 -0.55 8.42 8.17 3ngjB1 LYS 121 HA 0.01 0.05 0.32 -0.75 4.32 3.94 3ngjB1 LYS 121 HB2 0.00 0.04 0.07 -0.04 1.87 1.94 3ngjB1 LYS 121 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 3ngjB1 LYS 121 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 3ngjB1 LYS 121 HG3 0.00 -0.03 0.09 -0.04 1.46 1.49 3ngjB1 LYS 121 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 3ngjB1 LYS 121 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 3ngjB1 LYS 121 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 3ngjB1 LYS 121 HE3 0.00 0.06 0.01 -0.04 2.99 3.02 3ngjB1 ALA 122 H 0.00 0.43 -0.23 -0.55 8.40 8.06 3ngjB1 ALA 122 HA 0.01 0.14 0.58 -0.75 4.34 4.31 3ngjB1 ALA 122 HB3 -0.00 -0.02 -0.23 -0.04 1.41 1.13 3ngjB1 LEU 123 H 0.02 0.40 0.32 -0.55 8.37 8.55 3ngjB1 LEU 123 HA 0.04 0.12 0.59 -0.75 4.35 4.34 3ngjB1 LEU 123 HB2 0.05 0.09 0.14 -0.04 1.64 1.88 3ngjB1 LEU 123 HB3 0.03 -0.04 0.20 -0.04 1.64 1.78 3ngjB1 LEU 123 HG 0.14 -0.03 0.01 -0.04 1.64 1.73 3ngjB1 LEU 123 HD13 0.17 0.01 -0.04 -0.04 0.93 1.03 3ngjB1 LEU 123 HD23 0.05 -0.04 -0.37 -0.04 0.89 0.49 3ngjB1 THR 124 H 0.06 0.16 0.23 -0.55 8.28 8.18 3ngjB1 THR 124 HA 0.03 0.26 1.05 -0.75 4.39 4.98 3ngjB1 THR 124 HB 0.04 -0.06 0.16 -0.04 4.32 4.42 3ngjB1 THR 124 HG23 0.04 -0.03 -0.19 -0.04 1.22 1.00 3ngjB1 LYS 125 H 0.02 0.81 0.38 -0.55 8.42 9.09 3ngjB1 LYS 125 HA 0.13 0.25 0.83 -0.75 4.32 4.78 3ngjB1 LYS 125 HB2 -0.01 -0.12 -0.08 -0.04 1.87 1.62 3ngjB1 LYS 125 HB3 0.03 -0.05 -0.21 -0.04 1.79 1.52 3ngjB1 LYS 125 HG2 -0.10 0.08 -0.31 -0.04 1.46 1.08 3ngjB1 LYS 125 HG3 -0.09 0.06 -0.28 -0.04 1.46 1.10 3ngjB1 LYS 125 HD2 -0.19 -0.09 -0.24 -0.04 1.69 1.12 3ngjB1 LYS 125 HD3 -0.61 0.00 -0.24 -0.04 1.68 0.80 3ngjB1 LYS 125 HE2 -0.53 0.01 -0.22 -0.04 2.99 2.22 3ngjB1 LYS 125 HE3 -0.42 0.08 -0.23 -0.04 2.99 2.37 3ngjB1 VAL 126 H 0.09 0.50 0.03 -0.55 8.24 8.32 3ngjB1 VAL 126 HA 0.06 0.21 1.05 -0.75 4.13 4.69 3ngjB1 VAL 126 HB 0.06 0.00 0.15 -0.04 2.12 2.30 3ngjB1 VAL 126 HG13 0.05 -0.02 -0.27 -0.04 0.97 0.69 3ngjB1 VAL 126 HG23 0.05 0.03 -0.18 -0.04 0.95 0.81 3ngjB1 ILE 127 H 0.07 0.87 0.19 -0.55 8.25 8.84 3ngjB1 ILE 127 HA 0.07 0.08 0.59 -0.75 4.18 4.16 3ngjB1 ILE 127 HB 0.10 0.07 0.08 -0.04 1.89 2.10 3ngjB1 ILE 127 HG12 0.10 -0.05 -0.24 -0.04 1.49 1.27 3ngjB1 ILE 127 HG13 0.09 0.04 -0.24 -0.04 1.21 1.06 3ngjB1 ILE 127 HG23 0.07 -0.05 -0.38 -0.04 0.93 0.53 3ngjB1 ILE 127 HD13 0.25 -0.01 -0.28 -0.04 0.88 0.80 3ngjB1 ILE 128 H 0.05 0.64 0.24 -0.55 8.25 8.63 3ngjB1 ILE 128 HA 0.05 0.11 0.64 -0.75 4.18 4.23 3ngjB1 ILE 128 HB 0.05 -0.03 0.04 -0.04 1.89 1.91 3ngjB1 ILE 128 HG12 0.04 0.15 0.05 -0.04 1.49 1.68 3ngjB1 ILE 128 HG13 0.03 -0.08 -0.24 -0.04 1.21 0.88 3ngjB1 ILE 128 HG23 0.05 0.04 -0.08 -0.04 0.93 0.90 3ngjB1 ILE 128 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.84 3ngjB1 GLU 129 H 0.02 0.04 -0.21 -0.55 8.60 7.91 3ngjB1 GLU 129 HA -0.06 -0.11 0.54 -0.75 4.29 3.91 3ngjB1 GLU 129 HB2 0.02 0.03 -0.12 -0.04 2.09 1.98 3ngjB1 GLU 129 HB3 0.06 0.17 0.06 -0.04 1.99 2.25 3ngjB1 GLU 129 HG2 0.11 0.12 0.06 -0.04 2.34 2.59 3ngjB1 GLU 129 HG3 -0.34 -0.11 0.09 -0.04 2.34 1.94 3ngjB1 CYS 130 H -0.04 0.65 0.24 -0.55 8.50 8.80 3ngjB1 CYS 130 HA -0.00 0.09 0.24 -0.75 4.58 4.15 3ngjB1 CYS 130 HB2 -0.01 -0.01 0.08 -0.04 2.97 2.99 3ngjB1 CYS 130 HB3 0.03 0.02 -0.03 -0.04 2.97 2.95 3ngjB1 CYS 131 H -0.33 0.02 -0.27 -0.55 8.50 7.38 3ngjB1 CYS 131 HA -0.45 0.11 0.33 -0.75 4.58 3.81 3ngjB1 CYS 131 HB2 -0.83 0.01 0.11 -0.04 2.97 2.21 3ngjB1 CYS 131 HB3 -1.16 0.16 0.11 -0.04 2.97 2.03 3ngjB1 TYR 132 H -0.19 0.42 -0.26 -0.55 8.29 7.70 3ngjB1 TYR 132 HA -0.03 0.18 0.86 -0.75 4.56 4.81 3ngjB1 TYR 132 HB2 -0.03 0.11 0.08 -0.04 3.06 3.18 3ngjB1 TYR 132 HB3 -0.02 -0.02 0.16 -0.04 2.98 3.06 3ngjB1 TYR 132 HD2 -0.04 0.11 -0.02 -0.04 7.15 7.16 3ngjB1 TYR 132 HE2 -0.04 0.03 0.00 -0.04 6.85 6.80 3ngjB1 LEU 133 H 0.03 0.50 -0.14 -0.55 8.37 8.21 3ngjB1 LEU 133 HA 0.07 0.10 0.83 -0.75 4.35 4.60 3ngjB1 LEU 133 HB2 0.04 0.02 0.03 -0.04 1.64 1.69 3ngjB1 LEU 133 HB3 0.06 -0.07 -0.00 -0.04 1.64 1.59 3ngjB1 LEU 133 HG 0.06 0.16 -0.13 -0.04 1.64 1.69 3ngjB1 LEU 133 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.74 3ngjB1 LEU 133 HD23 0.08 0.00 -0.16 -0.04 0.89 0.77 3ngjB1 THR 134 H 0.06 0.09 0.16 -0.55 8.28 8.04 3ngjB1 THR 134 HA 0.04 0.24 0.78 -0.75 4.39 4.70 3ngjB1 THR 134 HB 0.04 -0.02 0.18 -0.04 4.32 4.47 3ngjB1 THR 134 HG23 0.04 0.06 0.06 -0.04 1.22 1.34 3ngjB1 ASN 135 H 0.03 0.21 0.15 -0.55 8.53 8.38 3ngjB1 ASN 135 HA 0.03 0.12 0.40 -0.75 4.76 4.55 3ngjB1 ASN 135 HB2 0.02 -0.00 0.14 -0.04 2.88 2.99 3ngjB1 ASN 135 HB3 0.01 0.07 0.02 -0.04 2.79 2.85 3ngjB1 ASN 135 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 3ngjB1 ASN 135 HD22 0.01 0.02 0.03 -0.04 7.74 7.77 3ngjB1 GLU 136 H 0.02 0.09 -0.10 -0.55 8.60 8.07 3ngjB1 GLU 136 HA 0.00 0.13 0.40 -0.75 4.29 4.07 3ngjB1 GLU 136 HB2 0.03 -0.06 0.07 -0.04 2.09 2.09 3ngjB1 GLU 136 HB3 0.02 0.07 -0.05 -0.04 1.99 1.99 3ngjB1 GLU 136 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 3ngjB1 GLU 136 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 3ngjB1 GLU 137 H 0.05 0.03 -0.37 -0.55 8.60 7.77 3ngjB1 GLU 137 HA 0.11 0.08 0.49 -0.75 4.29 4.22 3ngjB1 GLU 137 HB2 0.08 0.05 0.13 -0.04 2.09 2.31 3ngjB1 GLU 137 HB3 0.14 0.03 0.00 -0.04 1.99 2.12 3ngjB1 GLU 137 HG2 0.20 0.10 0.01 -0.04 2.34 2.60 3ngjB1 GLU 137 HG3 0.10 -0.09 0.02 -0.04 2.34 2.33 3ngjB1 LYS 138 H 0.04 0.52 -0.13 -0.55 8.42 8.30 3ngjB1 LYS 138 HA 0.04 0.01 0.36 -0.75 4.32 3.97 3ngjB1 LYS 138 HB2 0.02 0.12 0.10 -0.04 1.87 2.07 3ngjB1 LYS 138 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.72 3ngjB1 LYS 138 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.36 3ngjB1 LYS 138 HG3 0.04 0.24 -0.06 -0.04 1.46 1.64 3ngjB1 LYS 138 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 3ngjB1 LYS 138 HD3 0.03 -0.08 -0.03 -0.04 1.68 1.56 3ngjB1 LYS 138 HE2 0.04 0.06 -0.01 -0.04 2.99 3.04 3ngjB1 LYS 138 HE3 0.04 0.09 -0.42 -0.04 2.99 2.65 3ngjB1 VAL 139 H -0.00 0.45 -0.24 -0.55 8.24 7.90 3ngjB1 VAL 139 HA -0.01 0.07 0.34 -0.75 4.13 3.77 3ngjB1 VAL 139 HB -0.03 0.06 0.16 -0.04 2.12 2.27 3ngjB1 VAL 139 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.81 3ngjB1 VAL 139 HG23 -0.01 0.05 0.01 -0.04 0.95 0.97 3ngjB1 GLU 140 H -0.09 0.51 -0.08 -0.55 8.60 8.40 3ngjB1 GLU 140 HA -0.18 0.04 0.29 -0.75 4.29 3.69 3ngjB1 GLU 140 HB2 -0.35 0.06 0.13 -0.04 2.09 1.89 3ngjB1 GLU 140 HB3 -0.48 0.01 0.13 -0.04 1.99 1.61 3ngjB1 GLU 140 HG2 -2.39 -0.05 -0.04 -0.04 2.34 -0.18 3ngjB1 GLU 140 HG3 -0.71 -0.04 -0.15 -0.04 2.34 1.39 3ngjB1 VAL 141 H -0.02 0.68 -0.12 -0.55 8.24 8.24 3ngjB1 VAL 141 HA 0.07 -0.05 0.43 -0.75 4.13 3.83 3ngjB1 VAL 141 HB 0.06 0.11 0.11 -0.04 2.12 2.36 3ngjB1 VAL 141 HG13 0.07 -0.02 -0.14 -0.04 0.97 0.84 3ngjB1 VAL 141 HG23 0.19 0.01 0.01 -0.04 0.95 1.12 3ngjB1 CYS 142 H 0.00 0.63 -0.15 -0.55 8.50 8.43 3ngjB1 CYS 142 HA 0.02 -0.05 0.33 -0.75 4.58 4.13 3ngjB1 CYS 142 HB2 -0.00 0.14 0.16 -0.04 2.97 3.23 3ngjB1 CYS 142 HB3 0.00 0.02 -0.02 -0.04 2.97 2.92 3ngjB1 LYS 143 H -0.03 0.51 -0.17 -0.55 8.42 8.17 3ngjB1 LYS 143 HA -0.02 0.08 0.42 -0.75 4.32 4.05 3ngjB1 LYS 143 HB2 -0.07 0.10 0.15 -0.04 1.87 2.02 3ngjB1 LYS 143 HB3 -0.04 -0.06 0.01 -0.04 1.79 1.67 3ngjB1 LYS 143 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 3ngjB1 LYS 143 HG3 -0.04 0.09 0.03 -0.04 1.46 1.50 3ngjB1 LYS 143 HD2 -0.08 -0.06 -0.07 -0.04 1.69 1.43 3ngjB1 LYS 143 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.54 3ngjB1 LYS 143 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.96 3ngjB1 LYS 143 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.85 3ngjB1 ARG 144 H -0.02 0.47 -0.16 -0.55 8.46 8.20 3ngjB1 ARG 144 HA 0.01 0.02 0.42 -0.75 4.34 4.03 3ngjB1 ARG 144 HB2 0.05 0.07 0.09 -0.04 1.90 2.07 3ngjB1 ARG 144 HB3 0.05 -0.10 0.04 -0.04 1.80 1.75 3ngjB1 ARG 144 HG2 -0.05 0.35 0.07 -0.04 1.67 2.00 3ngjB1 ARG 144 HG3 0.11 -0.12 -0.01 -0.04 1.67 1.62 3ngjB1 ARG 144 HD2 0.05 -0.02 -0.03 -0.04 3.22 3.17 3ngjB1 ARG 144 HD3 -0.00 0.02 -0.10 -0.04 3.22 3.10 3ngjB1 CYS 145 H 0.02 0.56 -0.14 -0.55 8.50 8.39 3ngjB1 CYS 145 HA 0.03 -0.05 0.44 -0.75 4.58 4.25 3ngjB1 CYS 145 HB2 0.03 0.18 0.11 -0.04 2.97 3.25 3ngjB1 CYS 145 HB3 0.04 0.01 -0.04 -0.04 2.97 2.94 3ngjB1 VAL 146 H 0.01 0.46 -0.21 -0.55 8.24 7.95 3ngjB1 VAL 146 HA 0.00 0.16 0.36 -0.75 4.13 3.90 3ngjB1 VAL 146 HB -0.01 0.08 0.14 -0.04 2.12 2.29 3ngjB1 VAL 146 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.84 3ngjB1 VAL 146 HG23 -0.01 0.06 -0.06 -0.04 0.95 0.90 3ngjB1 ALA 147 H 0.00 0.48 -0.10 -0.55 8.40 8.24 3ngjB1 ALA 147 HA 0.00 0.03 0.36 -0.75 4.34 3.98 3ngjB1 ALA 147 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 3ngjB1 ALA 148 H 0.02 0.41 -0.34 -0.55 8.40 7.94 3ngjB1 ALA 148 HA 0.02 0.03 0.43 -0.75 4.34 4.06 3ngjB1 ALA 148 HB3 0.03 -0.04 0.06 -0.04 1.41 1.41 3ngjB1 GLY 149 H 0.01 0.37 -0.36 -0.55 8.43 7.91 3ngjB1 GLY 149 HA2 0.01 0.10 0.25 -0.51 4.01 3.86 3ngjB1 GLY 149 HA3 0.01 0.05 0.49 -0.51 4.01 4.06 3ngjB1 ALA 150 H 0.02 0.33 -0.02 -0.55 8.40 8.19 3ngjB1 ALA 150 HA 0.04 0.02 0.57 -0.75 4.34 4.22 3ngjB1 ALA 150 HB3 0.05 -0.02 -0.05 -0.04 1.41 1.35 3ngjB1 GLU 151 H 0.07 0.14 0.34 -0.55 8.60 8.60 3ngjB1 GLU 151 HA -0.00 0.19 0.54 -0.75 4.29 4.26 3ngjB1 GLU 151 HB2 0.15 -0.04 0.18 -0.04 2.09 2.34 3ngjB1 GLU 151 HB3 0.08 -0.04 0.01 -0.04 1.99 2.00 3ngjB1 GLU 151 HG2 0.05 -0.02 0.06 -0.04 2.34 2.39 3ngjB1 GLU 151 HG3 0.02 0.08 0.06 -0.04 2.34 2.46 3ngjB1 TYR 152 H 0.18 0.41 0.18 -0.55 8.29 8.52 3ngjB1 TYR 152 HA 0.01 0.36 0.99 -0.75 4.56 5.17 3ngjB1 TYR 152 HB2 0.01 -0.01 0.03 -0.04 3.06 3.05 3ngjB1 TYR 152 HB3 0.02 -0.10 -0.23 -0.04 2.98 2.62 3ngjB1 TYR 152 HD2 0.01 -0.03 -0.36 -0.04 7.15 6.73 3ngjB1 TYR 152 HE2 0.01 0.02 -0.28 -0.04 6.85 6.56 3ngjB1 VAL 153 H 0.09 0.70 0.34 -0.55 8.24 8.82 3ngjB1 VAL 153 HA 0.09 0.15 0.86 -0.75 4.13 4.47 3ngjB1 VAL 153 HB 0.05 -0.07 0.07 -0.04 2.12 2.13 3ngjB1 VAL 153 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 3ngjB1 VAL 153 HG23 0.04 0.02 -0.05 -0.04 0.95 0.91 3ngjB1 LYS 154 H 0.07 0.67 0.31 -0.55 8.42 8.92 3ngjB1 LYS 154 HA 0.09 0.35 0.98 -0.75 4.32 4.98 3ngjB1 LYS 154 HB2 0.06 0.06 -0.33 -0.04 1.87 1.62 3ngjB1 LYS 154 HB3 0.06 -0.03 -0.34 -0.04 1.79 1.45 3ngjB1 LYS 154 HG2 0.06 -0.17 -0.23 -0.04 1.46 1.08 3ngjB1 LYS 154 HG3 0.05 0.04 -0.10 -0.04 1.46 1.40 3ngjB1 LYS 154 HD2 -0.01 0.05 -0.23 -0.04 1.69 1.46 3ngjB1 LYS 154 HD3 0.04 -0.00 -0.25 -0.04 1.68 1.42 3ngjB1 LYS 154 HE2 0.10 0.14 -0.10 -0.04 2.99 3.09 3ngjB1 LYS 154 HE3 0.04 -0.09 -0.16 -0.04 2.99 2.75 3ngjB1 THR 155 H 0.05 0.53 0.34 -0.55 8.28 8.65 3ngjB1 THR 155 HA 0.04 0.11 0.31 -0.75 4.39 4.09 3ngjB1 THR 155 HB 0.03 -0.04 0.03 -0.04 4.32 4.31 3ngjB1 THR 155 HG23 0.04 0.07 0.06 -0.04 1.22 1.34 3ngjB1 SER 156 H 0.05 0.29 -0.04 -0.55 8.46 8.21 3ngjB1 SER 156 HA -0.01 0.03 0.89 -0.75 4.49 4.65 3ngjB1 SER 156 HB2 0.03 0.25 -0.12 -0.04 3.95 4.06 3ngjB1 SER 156 HB3 -0.01 -0.12 0.03 -0.04 3.93 3.79 3ngjB1 THR 157 H 0.02 0.13 0.16 -0.55 8.28 8.03 3ngjB1 THR 157 HA 0.31 0.25 0.64 -0.75 4.39 4.83 3ngjB1 THR 157 HB -0.20 0.07 0.04 -0.04 4.32 4.18 3ngjB1 THR 157 HG23 -0.13 0.09 0.02 -0.04 1.22 1.16 3ngjB1 GLY 158 H 0.06 0.05 -0.12 -0.55 8.43 7.88 3ngjB1 GLY 158 HA2 0.02 -0.01 0.21 -0.51 4.01 3.72 3ngjB1 GLY 158 HA3 0.08 0.16 0.57 -0.51 4.01 4.32 3ngjB1 PHE 159 H 0.27 -0.06 -0.37 -0.55 8.34 7.62 3ngjB1 PHE 159 HA -0.00 0.25 0.77 -0.75 4.62 4.89 3ngjB1 PHE 159 HB2 -0.16 -0.06 -0.04 -0.04 3.15 2.84 3ngjB1 PHE 159 HB3 -0.06 0.05 0.03 -0.04 3.06 3.05 3ngjB1 PHE 159 HD2 0.06 0.03 -0.17 -0.04 7.28 7.16 3ngjB1 PHE 159 HE2 0.20 -0.03 -0.09 -0.04 7.38 7.42 3ngjB1 PHE 159 HZ 0.15 0.04 -0.27 -0.04 7.32 7.21 3ngjB1 GLY 160 H 0.01 -0.21 -0.10 -0.55 8.43 7.58 3ngjB1 GLY 160 HA2 0.08 0.20 0.43 -0.51 4.01 4.21 3ngjB1 GLY 160 HA3 -0.21 -0.06 0.31 -0.51 4.01 3.54 3ngjB1 THR 161 H -0.25 0.10 0.11 -0.55 8.28 7.69 3ngjB1 THR 161 HA 0.02 0.13 0.32 -0.75 4.39 4.10 3ngjB1 THR 161 HB 0.05 0.04 0.02 -0.04 4.32 4.39 3ngjB1 THR 161 HG23 0.14 0.01 0.02 -0.04 1.22 1.35 3ngjB1 HIS 162 H -0.33 0.09 -0.03 -0.55 8.41 7.59 3ngjB1 HIS 162 HA -0.04 0.14 0.30 -0.75 4.63 4.27 3ngjB1 HIS 162 HB2 -0.03 -0.02 0.08 -0.04 3.26 3.25 3ngjB1 HIS 162 HB3 -0.03 0.13 -0.15 -0.04 3.20 3.10 3ngjB1 HIS 162 HD2 -0.03 0.03 -0.10 -0.04 6.97 6.83 3ngjB1 HIS 162 HE1 -0.03 -0.02 -0.14 -0.04 7.75 7.51 3ngjB1 GLY 163 H 0.12 0.19 -0.06 -0.55 8.43 8.13 3ngjB1 GLY 163 HA2 0.00 -0.03 0.63 -0.51 4.01 4.11 3ngjB1 GLY 163 HA3 0.03 0.01 0.31 -0.51 4.01 3.85 3ngjB1 ALA 164 H 0.03 0.42 0.16 -0.55 8.40 8.46 3ngjB1 ALA 164 HA 0.04 -0.07 0.39 -0.75 4.34 3.96 3ngjB1 ALA 164 HB3 0.02 -0.01 -0.00 -0.04 1.41 1.37 3ngjB1 THR 165 H 0.04 0.10 0.24 -0.55 8.28 8.11 3ngjB1 THR 165 HA -0.01 0.31 0.77 -0.75 4.39 4.70 3ngjB1 THR 165 HB -0.03 0.05 0.13 -0.04 4.32 4.43 3ngjB1 THR 165 HG23 -0.04 0.07 -0.11 -0.04 1.22 1.10 3ngjB1 PRO 166 HA -0.01 0.11 0.41 -0.51 4.44 4.45 3ngjB1 PRO 166 HB2 -0.02 0.09 -0.04 -0.04 2.28 2.28 3ngjB1 PRO 166 HB3 -0.02 0.12 0.02 -0.04 2.02 2.10 3ngjB1 PRO 166 HG2 -0.02 0.04 0.09 -0.04 2.03 2.09 3ngjB1 PRO 166 HG3 -0.02 0.10 0.05 -0.04 2.03 2.11 3ngjB1 PRO 166 HD2 -0.03 0.10 0.22 -0.04 3.68 3.94 3ngjB1 PRO 166 HD3 -0.02 0.19 0.09 -0.04 3.65 3.87 3ngjB1 GLU 167 H -0.01 0.11 -0.18 -0.55 8.60 7.98 3ngjB1 GLU 167 HA -0.00 0.17 0.41 -0.75 4.29 4.11 3ngjB1 GLU 167 HB2 -0.00 -0.04 0.04 -0.04 2.09 2.05 3ngjB1 GLU 167 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 3ngjB1 GLU 167 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 3ngjB1 GLU 167 HG3 -0.01 0.06 -0.00 -0.04 2.34 2.34 3ngjB1 ASP 168 H 0.01 0.05 -0.24 -0.55 8.40 7.68 3ngjB1 ASP 168 HA 0.02 0.08 0.47 -0.75 4.63 4.45 3ngjB1 ASP 168 HB2 0.03 -0.03 0.17 -0.04 2.71 2.85 3ngjB1 ASP 168 HB3 0.03 0.01 0.01 -0.04 2.70 2.71 3ngjB1 VAL 169 H 0.01 0.42 -0.11 -0.55 8.24 8.01 3ngjB1 VAL 169 HA 0.02 -0.03 0.30 -0.75 4.13 3.67 3ngjB1 VAL 169 HB 0.01 0.11 0.13 -0.04 2.12 2.32 3ngjB1 VAL 169 HG13 0.02 0.11 -0.34 -0.04 0.97 0.71 3ngjB1 VAL 169 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.88 3ngjB1 LYS 170 H 0.00 0.44 -0.17 -0.55 8.42 8.14 3ngjB1 LYS 170 HA 0.00 0.33 0.48 -0.75 4.32 4.38 3ngjB1 LYS 170 HB2 -0.00 0.03 0.17 -0.04 1.87 2.02 3ngjB1 LYS 170 HB3 0.00 -0.02 0.19 -0.04 1.79 1.92 3ngjB1 LYS 170 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.35 3ngjB1 LYS 170 HG3 -0.00 -0.04 -0.21 -0.04 1.46 1.17 3ngjB1 LYS 170 HD2 -0.00 0.00 0.08 -0.04 1.69 1.73 3ngjB1 LYS 170 HD3 -0.00 0.07 0.09 -0.04 1.68 1.80 3ngjB1 LYS 170 HE2 -0.00 0.05 0.01 -0.04 2.99 3.00 3ngjB1 LYS 170 HE3 -0.00 -0.05 -0.00 -0.04 2.99 2.89 3ngjB1 LEU 171 H 0.01 0.56 -0.03 -0.55 8.37 8.36 3ngjB1 LEU 171 HA 0.00 0.02 0.46 -0.75 4.35 4.08 3ngjB1 LEU 171 HB2 0.01 0.01 0.13 -0.04 1.64 1.75 3ngjB1 LEU 171 HB3 0.01 0.01 0.15 -0.04 1.64 1.78 3ngjB1 LEU 171 HG 0.01 0.01 -0.21 -0.04 1.64 1.41 3ngjB1 LEU 171 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 3ngjB1 LEU 171 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 3ngjB1 MET 172 H 0.01 0.69 -0.16 -0.55 8.47 8.46 3ngjB1 MET 172 HA 0.01 -0.01 0.41 -0.75 4.52 4.18 3ngjB1 MET 172 HB2 0.02 0.11 0.09 -0.04 2.15 2.34 3ngjB1 MET 172 HB3 0.02 -0.03 -0.05 -0.04 2.03 1.93 3ngjB1 MET 172 HG2 0.02 -0.03 -0.05 -0.04 2.63 2.54 3ngjB1 MET 172 HG3 0.02 0.02 0.00 -0.04 2.56 2.56 3ngjB1 MET 172 HE3 0.05 0.03 -0.32 -0.04 2.10 1.82 3ngjB1 LYS 173 H 0.01 0.65 -0.04 -0.55 8.42 8.48 3ngjB1 LYS 173 HA -0.00 0.04 0.37 -0.75 4.32 3.98 3ngjB1 LYS 173 HB2 0.01 -0.01 0.15 -0.04 1.87 1.97 3ngjB1 LYS 173 HB3 0.00 0.10 0.17 -0.04 1.79 2.02 3ngjB1 LYS 173 HG2 0.00 -0.02 0.05 -0.04 1.46 1.46 3ngjB1 LYS 173 HG3 -0.01 -0.07 -0.06 -0.04 1.46 1.29 3ngjB1 LYS 173 HD2 -0.02 -0.02 0.11 -0.04 1.69 1.73 3ngjB1 LYS 173 HD3 -0.01 0.05 0.12 -0.04 1.68 1.80 3ngjB1 LYS 173 HE2 -0.01 -0.06 0.04 -0.04 2.99 2.92 3ngjB1 LYS 173 HE3 -0.02 -0.05 -0.02 -0.04 2.99 2.86 3ngjB1 ASP 174 H -0.00 0.68 -0.07 -0.55 8.40 8.47 3ngjB1 ASP 174 HA -0.01 0.00 0.46 -0.75 4.63 4.33 3ngjB1 ASP 174 HB2 -0.00 0.06 0.16 -0.04 2.71 2.88 3ngjB1 ASP 174 HB3 -0.00 -0.08 0.02 -0.04 2.70 2.59 3ngjB1 THR 175 H -0.00 0.37 -0.38 -0.55 8.28 7.72 3ngjB1 THR 175 HA -0.01 0.00 0.42 -0.75 4.39 4.05 3ngjB1 THR 175 HB -0.01 0.10 0.17 -0.04 4.32 4.55 3ngjB1 THR 175 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 3ngjB1 VAL 176 H -0.01 0.48 0.01 -0.55 8.24 8.17 3ngjB1 VAL 176 HA -0.01 0.06 0.42 -0.75 4.13 3.85 3ngjB1 VAL 176 HB -0.02 -0.09 -0.03 -0.04 2.12 1.94 3ngjB1 VAL 176 HG13 -0.01 0.00 -0.09 -0.04 0.97 0.84 3ngjB1 VAL 176 HG23 -0.02 0.10 -0.13 -0.04 0.95 0.85 3ngjB1 GLY 177 H -0.01 0.48 -0.18 -0.55 8.43 8.17 3ngjB1 GLY 177 HA2 -0.01 0.07 0.34 -0.51 4.01 3.89 3ngjB1 GLY 177 HA3 -0.01 -0.06 0.47 -0.51 4.01 3.90 3ngjB1 ASP 178 H -0.02 0.08 0.21 -0.55 8.40 8.12 3ngjB1 ASP 178 HA -0.03 0.22 0.73 -0.75 4.63 4.80 3ngjB1 ASP 178 HB2 -0.02 0.01 0.17 -0.04 2.71 2.83 3ngjB1 ASP 178 HB3 -0.02 -0.03 0.09 -0.04 2.70 2.70 3ngjB1 LYS 179 H -0.03 0.52 -0.14 -0.55 8.42 8.22 3ngjB1 LYS 179 HA -0.03 0.05 0.54 -0.75 4.32 4.13 3ngjB1 ALA 180 H -0.05 0.28 -0.22 -0.55 8.40 7.86 3ngjB1 ALA 180 HA -0.09 0.23 0.49 -0.75 4.34 4.21 3ngjB1 ALA 180 HB3 -0.04 -0.02 -0.13 -0.04 1.41 1.17 3ngjB1 LEU 181 H -0.34 0.70 0.38 -0.55 8.37 8.57 3ngjB1 LEU 181 HA -0.20 0.24 0.93 -0.75 4.35 4.57 3ngjB1 LEU 181 HB2 -1.70 -0.03 0.02 -0.04 1.64 -0.11 3ngjB1 LEU 181 HB3 -0.51 -0.09 0.11 -0.04 1.64 1.11 3ngjB1 LEU 181 HG -0.33 0.07 -0.09 -0.04 1.64 1.25 3ngjB1 LEU 181 HD13 -0.23 -0.01 -0.04 -0.04 0.93 0.61 3ngjB1 LEU 181 HD23 -0.13 0.05 -0.05 -0.04 0.89 0.71 3ngjB1 VAL 182 H -0.05 0.26 0.25 -0.55 8.24 8.16 3ngjB1 VAL 182 HA 0.11 0.30 1.03 -0.75 4.13 4.82 3ngjB1 VAL 182 HB 0.05 0.18 -0.00 -0.04 2.12 2.31 3ngjB1 VAL 182 HG13 0.06 -0.04 -0.24 -0.04 0.97 0.71 3ngjB1 VAL 182 HG23 0.01 0.02 -0.24 -0.04 0.95 0.70 3ngjB1 LYS 183 H 0.21 0.69 0.38 -0.55 8.42 9.15 3ngjB1 LYS 183 HA 0.15 0.29 0.98 -0.75 4.32 4.99 3ngjB1 LYS 183 HB2 -0.05 0.09 -0.13 -0.04 1.87 1.74 3ngjB1 LYS 183 HB3 0.06 -0.08 -0.00 -0.04 1.79 1.73 3ngjB1 LYS 183 HG2 0.01 -0.16 -0.50 -0.04 1.46 0.77 3ngjB1 LYS 183 HG3 0.00 0.07 -0.45 -0.04 1.46 1.04 3ngjB1 LYS 183 HD2 -0.19 0.11 -0.25 -0.04 1.69 1.31 3ngjB1 LYS 183 HD3 -0.11 -0.04 -0.24 -0.04 1.68 1.26 3ngjB1 LYS 183 HE2 -0.02 -0.11 -0.23 -0.04 2.99 2.59 3ngjB1 LYS 183 HE3 -0.05 0.05 -0.37 -0.04 2.99 2.58 3ngjB1 ALA 184 H 0.07 0.68 0.30 -0.55 8.40 8.90 3ngjB1 ALA 184 HA 0.04 -0.02 0.88 -0.75 4.34 4.49 3ngjB1 ALA 184 HB3 0.02 0.03 0.07 -0.04 1.41 1.49 3ngjB1 ALA 185 H 0.03 0.16 0.26 -0.55 8.40 8.31 3ngjB1 ALA 185 HA 0.01 0.30 0.78 -0.75 4.34 4.68 3ngjB1 ALA 185 HB3 0.04 0.03 -0.09 -0.04 1.41 1.34 3ngjB1 GLY 186 H 0.01 0.29 0.06 -0.55 8.43 8.25 3ngjB1 GLY 186 HA2 0.01 0.05 0.38 -0.51 4.01 3.94 3ngjB1 GLY 186 HA3 0.02 0.04 0.65 -0.51 4.01 4.21 3ngjB1 GLY 187 H -0.01 0.16 0.12 -0.55 8.43 8.15 3ngjB1 GLY 187 HA2 -0.01 0.07 0.28 -0.51 4.01 3.84 3ngjB1 GLY 187 HA3 -0.00 0.14 0.37 -0.51 4.01 4.01 3ngjB1 ILE 188 H -0.01 0.02 -0.27 -0.55 8.25 7.43 3ngjB1 ILE 188 HA -0.02 0.11 0.64 -0.75 4.18 4.16 3ngjB1 ILE 188 HB -0.02 0.03 0.05 -0.04 1.89 1.91 3ngjB1 ILE 188 HG12 -0.01 0.08 -0.23 -0.04 1.49 1.28 3ngjB1 ILE 188 HG13 -0.00 -0.08 -0.37 -0.04 1.21 0.72 3ngjB1 ILE 188 HG23 -0.03 0.01 -0.27 -0.04 0.93 0.59 3ngjB1 ILE 188 HD13 -0.00 0.02 -0.23 -0.04 0.88 0.62 3ngjB1 ARG 189 H -0.01 0.13 0.17 -0.55 8.46 8.20 3ngjB1 ARG 189 HA -0.01 0.11 0.66 -0.75 4.34 4.35 3ngjB1 ARG 189 HB2 0.00 0.02 0.01 -0.04 1.90 1.89 3ngjB1 ARG 189 HB3 0.00 0.04 -0.03 -0.04 1.80 1.77 3ngjB1 ARG 189 HG2 -0.01 -0.04 -0.17 -0.04 1.67 1.41 3ngjB1 ARG 189 HG3 -0.01 0.05 -0.38 -0.04 1.67 1.29 3ngjB1 ARG 189 HD2 -0.01 0.05 -0.02 -0.04 3.22 3.21 3ngjB1 ARG 189 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.16 3ngjB1 THR 190 H 0.00 0.00 0.11 -0.55 8.28 7.85 3ngjB1 THR 190 HA 0.06 0.35 0.90 -0.75 4.39 4.95 3ngjB1 THR 190 HB 0.10 0.07 0.10 -0.04 4.32 4.55 3ngjB1 THR 190 HG23 0.03 0.04 -0.16 -0.04 1.22 1.09 3ngjB1 PHE 191 H 0.22 0.32 0.13 -0.55 8.34 8.46 3ngjB1 PHE 191 HA -0.01 0.10 0.42 -0.75 4.62 4.37 3ngjB1 PHE 191 HB2 0.03 0.27 -0.06 -0.04 3.15 3.35 3ngjB1 PHE 191 HB3 0.08 0.02 0.02 -0.04 3.06 3.14 3ngjB1 PHE 191 HD2 -0.13 0.05 -0.08 -0.04 7.28 7.08 3ngjB1 PHE 191 HE2 -0.26 0.05 -0.05 -0.04 7.38 7.08 3ngjB1 PHE 191 HZ -0.13 0.12 -0.02 -0.04 7.32 7.25 3ngjB1 ASP 192 H 0.14 0.15 -0.12 -0.55 8.40 8.02 3ngjB1 ASP 192 HA -0.35 0.13 0.36 -0.75 4.63 4.02 3ngjB1 ASP 192 HB2 0.08 -0.03 0.07 -0.04 2.71 2.79 3ngjB1 ASP 192 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.68 3ngjB1 ASP 193 H -0.03 0.02 -0.33 -0.55 8.40 7.50 3ngjB1 ASP 193 HA -0.06 0.10 0.42 -0.75 4.63 4.35 3ngjB1 ASP 193 HB2 -0.03 0.03 0.14 -0.04 2.71 2.81 3ngjB1 ASP 193 HB3 -0.03 0.04 -0.00 -0.04 2.70 2.67 3ngjB1 ALA 194 H -0.10 0.51 -0.14 -0.55 8.40 8.12 3ngjB1 ALA 194 HA -0.09 -0.01 0.37 -0.75 4.34 3.85 3ngjB1 ALA 194 HB3 -0.11 0.04 -0.03 -0.04 1.41 1.27 3ngjB1 MET 195 H -0.39 0.56 -0.10 -0.55 8.47 8.00 3ngjB1 MET 195 HA -0.29 0.08 0.42 -0.75 4.52 3.97 3ngjB1 MET 195 HB2 -0.46 0.00 0.06 -0.04 2.15 1.71 3ngjB1 MET 195 HB3 -0.32 0.02 -0.00 -0.04 2.03 1.68 3ngjB1 MET 195 HG2 -1.25 0.16 0.01 -0.04 2.63 1.51 3ngjB1 MET 195 HG3 -1.21 -0.03 -0.05 -0.04 2.56 1.22 3ngjB1 MET 195 HE3 -0.12 0.01 -0.02 -0.04 2.10 1.92 3ngjB1 LYS 196 H -0.16 0.51 -0.26 -0.55 8.42 7.95 3ngjB1 LYS 196 HA -0.09 0.06 0.50 -0.75 4.32 4.03 3ngjB1 LYS 196 HB2 -0.07 0.03 0.12 -0.04 1.87 1.91 3ngjB1 LYS 196 HB3 -0.07 0.08 0.17 -0.04 1.79 1.93 3ngjB1 LYS 196 HG2 -0.04 -0.06 -0.19 -0.04 1.46 1.13 3ngjB1 LYS 196 HG3 -0.04 0.01 0.04 -0.04 1.46 1.43 3ngjB1 LYS 196 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 3ngjB1 LYS 196 HD3 -0.03 -0.06 -0.01 -0.04 1.68 1.54 3ngjB1 LYS 196 HE2 -0.04 0.03 -0.01 -0.04 2.99 2.93 3ngjB1 LYS 196 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3ngjB1 MET 197 H -0.08 0.47 -0.17 -0.55 8.47 8.14 3ngjB1 MET 197 HA -0.03 -0.02 0.42 -0.75 4.52 4.14 3ngjB1 MET 197 HB2 -0.04 0.16 0.11 -0.04 2.15 2.34 3ngjB1 MET 197 HB3 -0.01 -0.09 0.00 -0.04 2.03 1.89 3ngjB1 MET 197 HG2 -0.04 0.30 0.02 -0.04 2.63 2.86 3ngjB1 MET 197 HG3 -0.02 -0.10 -0.09 -0.04 2.56 2.31 3ngjB1 MET 197 HE3 -0.02 0.01 -0.23 -0.04 2.10 1.82 3ngjB1 ILE 198 H -0.12 0.58 -0.09 -0.55 8.25 8.08 3ngjB1 ILE 198 HA -0.01 0.19 0.48 -0.75 4.18 4.08 3ngjB1 ILE 198 HB -0.21 0.02 0.15 -0.04 1.89 1.81 3ngjB1 ILE 198 HG12 -0.28 0.12 -0.06 -0.04 1.49 1.23 3ngjB1 ILE 198 HG13 -0.21 0.00 0.01 -0.04 1.21 0.97 3ngjB1 ILE 198 HG23 -0.12 0.02 -0.09 -0.04 0.93 0.71 3ngjB1 ILE 198 HD13 -0.79 -0.04 -0.15 -0.04 0.88 -0.13 3ngjB1 ASN 199 H -0.08 0.50 -0.26 -0.55 8.53 8.14 3ngjB1 ASN 199 HA -0.03 0.03 0.32 -0.75 4.76 4.32 3ngjB1 ASN 199 HB2 -0.06 -0.01 0.11 -0.04 2.88 2.88 3ngjB1 ASN 199 HB3 -0.05 0.07 0.16 -0.04 2.79 2.92 3ngjB1 ASN 199 HD21 -0.02 -0.06 -0.09 -0.04 7.03 6.82 3ngjB1 ASN 199 HD22 -0.03 0.03 -0.24 -0.04 7.74 7.47 3ngjB1 ASN 200 H -0.03 0.30 -0.43 -0.55 8.53 7.84 3ngjB1 ASN 200 HA -0.01 0.12 0.64 -0.75 4.76 4.75 3ngjB1 ASN 200 HB2 -0.01 0.05 0.16 -0.04 2.88 3.04 3ngjB1 ASN 200 HB3 -0.00 -0.11 0.11 -0.04 2.79 2.74 3ngjB1 ASN 200 HD21 -0.02 -0.11 -0.02 -0.04 7.03 6.83 3ngjB1 ASN 200 HD22 -0.03 0.48 0.07 -0.04 7.74 8.22 3ngjB1 GLY 201 H 0.01 0.45 -0.33 -0.55 8.43 8.02 3ngjB1 GLY 201 HA2 0.02 0.05 0.20 -0.51 4.01 3.77 3ngjB1 GLY 201 HA3 0.01 0.12 0.80 -0.51 4.01 4.43 3ngjB1 ALA 202 H 0.03 0.37 0.08 -0.55 8.40 8.33 3ngjB1 ALA 202 HA 0.09 0.08 0.60 -0.75 4.34 4.36 3ngjB1 ALA 202 HB3 0.06 -0.03 -0.13 -0.04 1.41 1.28 3ngjB1 SER 203 H 0.16 0.57 0.46 -0.55 8.46 9.11 3ngjB1 SER 203 HA 0.22 0.18 0.87 -0.75 4.49 5.00 3ngjB1 SER 203 HB2 0.09 -0.06 0.10 -0.04 3.95 4.03 3ngjB1 SER 203 HB3 0.06 0.01 0.11 -0.04 3.93 4.07 3ngjB1 ARG 204 H 0.23 0.23 0.28 -0.55 8.46 8.64 3ngjB1 ARG 204 HA 0.16 0.36 0.71 -0.75 4.34 4.82 3ngjB1 ARG 204 HB2 0.09 0.06 -0.24 -0.04 1.90 1.77 3ngjB1 ARG 204 HB3 -0.01 -0.20 -0.09 -0.04 1.80 1.46 3ngjB1 ARG 204 HG2 -0.18 -0.11 -0.17 -0.04 1.67 1.16 3ngjB1 ARG 204 HG3 -0.02 -0.05 -0.04 -0.04 1.67 1.52 3ngjB1 ARG 204 HD2 -0.02 -0.09 -0.28 -0.04 3.22 2.79 3ngjB1 ARG 204 HD3 0.02 0.20 0.06 -0.04 3.22 3.46 3ngjB1 ILE 205 H 0.08 0.84 0.30 -0.55 8.25 8.93 3ngjB1 ILE 205 HA 0.04 0.21 1.00 -0.75 4.18 4.67 3ngjB1 ILE 205 HB 0.05 0.03 -0.08 -0.04 1.89 1.85 3ngjB1 ILE 205 HG12 0.11 0.03 -0.46 -0.04 1.49 1.13 3ngjB1 ILE 205 HG13 -0.02 -0.01 -0.16 -0.04 1.21 0.97 3ngjB1 ILE 205 HG23 -0.02 -0.05 -0.30 -0.04 0.93 0.52 3ngjB1 ILE 205 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 3ngjB1 GLY 206 H 0.01 0.65 0.33 -0.55 8.43 8.88 3ngjB1 GLY 206 HA2 -0.03 0.27 0.97 -0.51 4.01 4.71 3ngjB1 GLY 206 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.76 3ngjB1 ALA 207 H -0.06 0.70 0.33 -0.55 8.40 8.83 3ngjB1 ALA 207 HA -0.03 -0.03 0.70 -0.75 4.34 4.23 3ngjB1 ALA 207 HB3 -0.05 0.02 -0.17 -0.04 1.41 1.16 3ngjB1 SER 208 H -0.04 0.13 0.23 -0.55 8.46 8.23 3ngjB1 SER 208 HA -0.09 0.22 1.01 -0.75 4.49 4.87 3ngjB1 SER 208 HB2 -0.06 0.05 0.19 -0.04 3.95 4.09 3ngjB1 SER 208 HB3 -0.06 0.05 0.16 -0.04 3.93 4.03 3ngjB1 ALA 209 H -0.03 0.08 0.06 -0.55 8.40 7.97 3ngjB1 ALA 209 HA -0.00 0.19 0.58 -0.75 4.34 4.36 3ngjB1 ALA 209 HB3 -0.01 0.05 0.15 -0.04 1.41 1.56 3ngjB1 GLY 210 H -0.07 0.22 -0.61 -0.55 8.43 7.42 3ngjB1 GLY 210 HA2 -0.13 0.06 0.17 -0.51 4.01 3.60 3ngjB1 GLY 210 HA3 -0.51 0.16 0.17 -0.51 4.01 3.31 3ngjB1 ILE 211 H -0.06 0.13 -0.21 -0.55 8.25 7.56 3ngjB1 ILE 211 HA -0.25 0.14 0.34 -0.75 4.18 3.66 3ngjB1 ILE 211 HB -0.11 -0.04 0.07 -0.04 1.89 1.77 3ngjB1 ILE 211 HG12 -1.41 0.09 -0.00 -0.04 1.49 0.12 3ngjB1 ILE 211 HG13 -0.23 -0.08 -0.00 -0.04 1.21 0.86 3ngjB1 ILE 211 HG23 -0.21 0.02 -0.10 -0.04 0.93 0.61 3ngjB1 ILE 211 HD13 -0.04 0.01 0.00 -0.04 0.88 0.81 3ngjB1 ALA 212 H -0.02 0.08 -0.17 -0.55 8.40 7.74 3ngjB1 ALA 212 HA 0.00 0.08 0.46 -0.75 4.34 4.12 3ngjB1 ALA 212 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 3ngjB1 ILE 213 H 0.02 0.54 -0.23 -0.55 8.25 8.04 3ngjB1 ILE 213 HA 0.11 -0.17 0.37 -0.75 4.18 3.73 3ngjB1 ILE 213 HB 0.04 0.12 -0.04 -0.04 1.89 1.96 3ngjB1 ILE 213 HG12 0.03 -0.14 -0.67 -0.04 1.49 0.67 3ngjB1 ILE 213 HG13 0.02 0.17 -0.37 -0.04 1.21 0.98 3ngjB1 ILE 213 HG23 0.10 -0.01 -0.32 -0.04 0.93 0.66 3ngjB1 ILE 213 HD13 -0.02 -0.01 -0.43 -0.04 0.88 0.37 3ngjB1 LEU 214 H 0.07 0.64 -0.07 -0.55 8.37 8.47 3ngjB1 LEU 214 HA 0.09 0.01 0.43 -0.75 4.35 4.13 3ngjB1 LEU 214 HB2 0.04 0.09 0.13 -0.04 1.64 1.86 3ngjB1 LEU 214 HB3 0.07 -0.04 0.04 -0.04 1.64 1.67 3ngjB1 LEU 214 HG 0.22 0.13 0.02 -0.04 1.64 1.98 3ngjB1 LEU 214 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 3ngjB1 LEU 214 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.93 3ngjB1 ASN 215 H 0.02 0.46 -0.19 -0.55 8.53 8.28 3ngjB1 ASN 215 HA 0.00 0.07 0.38 -0.75 4.76 4.46 3ngjB1 ASN 215 HB2 0.01 -0.00 0.14 -0.04 2.88 2.99 3ngjB1 ASN 215 HB3 0.01 -0.03 0.10 -0.04 2.79 2.82 3ngjB1 ASN 215 HD21 0.07 -0.04 -0.03 -0.04 7.03 6.99 3ngjB1 ASN 215 HD22 0.01 -0.08 -0.10 -0.04 7.74 7.54 3ngjB1 GLY 216 H 0.03 0.26 -0.56 -0.55 8.43 7.61 3ngjB1 GLY 216 HA2 0.02 0.12 0.62 -0.51 4.01 4.25 3ngjB1 GLY 216 HA3 0.09 -0.16 0.34 -0.51 4.01 3.77 3ngjB1 ILE 217 H -0.20 0.40 -0.30 -0.55 8.25 7.60 3ngjB1 ILE 217 HA -2.04 -0.12 0.41 -0.75 4.18 1.67 3ngjB1 ILE 217 HB -0.35 0.06 0.11 -0.04 1.89 1.67 3ngjB1 ILE 217 HG12 -0.31 -0.00 -0.22 -0.04 1.49 0.91 3ngjB1 ILE 217 HG13 -0.70 -0.08 0.01 -0.04 1.21 0.40 3ngjB1 ILE 217 HG23 -0.14 0.01 -0.00 -0.04 0.93 0.76 3ngjB1 ILE 217 HD13 -0.08 0.06 -0.04 -0.04 0.88 0.79 3ngjB1 HIS 218 H -1.05 0.02 0.09 -0.55 8.41 6.93 3ngjB1 HIS 218 HA -0.14 0.16 0.34 -0.75 4.63 4.23 3ngjB1 HIS 218 HB2 -0.04 -0.03 0.07 -0.04 3.26 3.23 3ngjB1 HIS 218 HB3 -0.10 0.19 -0.18 -0.04 3.20 3.06 3ngjB1 HIS 218 HD2 0.05 0.01 0.02 -0.04 6.97 7.00 3ngjB1 HIS 218 HE1 0.24 -0.18 0.02 -0.04 7.75 7.79