============================================================================= 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 12 0.840 9.264 -9.668 45.093 -99.200 -91.000 HIS 15 0.900 13.601 -9.311 30.694 -99.200 -91.000 TYR 37 0.840 20.777 -11.247 34.159 -99.200 -91.000 PHE 39 1.000 14.916 -10.812 34.979 -99.200 -91.000 TRP 48 1.040 6.343 -12.430 19.489 -99.200 -91.000 TRP6 48 1.020 7.641 -13.289 17.706 -99.200 -91.000 PHE 69 1.000 -1.417 -5.528 27.032 -99.200 -91.000 TYR 81 0.840 -10.580 -19.560 19.685 -99.200 -91.000 TYR 108 0.840 -18.472 -2.101 39.704 -99.200 -91.000 TYR 135 0.840 -7.141 4.791 30.451 -99.200 -91.000 TYR 155 0.840 0.074 -12.434 40.948 -99.200 -91.000 PHE 162 1.000 1.157 -1.224 24.976 -99.200 -91.000 HIS 165 0.900 -1.525 7.281 36.030 -99.200 -91.000 PHE 194 1.000 16.623 -1.962 45.301 -99.200 -91.000 HIS 221 0.900 19.706 2.231 45.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ngjC1 PRO -2 HA 0.01 -0.11 0.23 -0.51 4.44 4.06 3ngjC1 PRO -2 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 3ngjC1 PRO -2 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 3ngjC1 PRO -2 HG2 0.01 0.01 0.02 -0.04 2.03 2.02 3ngjC1 PRO -2 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 3ngjC1 PRO -2 HD2 0.01 0.01 0.04 -0.04 3.68 3.70 3ngjC1 PRO -2 HD3 0.01 -0.01 0.03 -0.04 3.65 3.64 3ngjC1 GLY -1 H 0.01 0.11 0.09 -0.55 8.43 8.10 3ngjC1 GLY -1 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 3ngjC1 GLY -1 HA3 0.02 0.11 0.46 -0.51 4.01 4.09 3ngjC1 SER 0 H 0.02 -0.03 -0.29 -0.55 8.46 7.61 3ngjC1 SER 0 HA 0.03 0.13 0.50 -0.75 4.49 4.40 3ngjC1 SER 0 HB2 0.03 0.01 0.06 -0.04 3.95 4.01 3ngjC1 SER 0 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 3ngjC1 MET 1 H 0.08 0.10 0.12 -0.55 8.47 8.21 3ngjC1 MET 1 HA 0.07 0.04 0.42 -0.75 4.52 4.30 3ngjC1 MET 1 HB2 0.08 0.04 0.10 -0.04 2.15 2.33 3ngjC1 MET 1 HB3 0.22 -0.04 0.12 -0.04 2.03 2.30 3ngjC1 MET 1 HG2 0.15 -0.03 -0.05 -0.04 2.63 2.65 3ngjC1 MET 1 HG3 0.16 0.04 -0.20 -0.04 2.56 2.52 3ngjC1 MET 1 HE3 -0.05 0.01 -0.06 -0.04 2.10 1.96 3ngjC1 ASP 2 H 0.07 0.10 0.19 -0.55 8.40 8.21 3ngjC1 ASP 2 HA 0.02 0.27 0.86 -0.75 4.63 5.03 3ngjC1 ASP 2 HB2 0.02 -0.08 0.19 -0.04 2.71 2.80 3ngjC1 ASP 2 HB3 0.02 0.13 0.01 -0.04 2.70 2.81 3ngjC1 LYS 3 H 0.03 0.19 0.16 -0.55 8.42 8.25 3ngjC1 LYS 3 HA 0.07 0.10 0.24 -0.75 4.32 3.98 3ngjC1 ALA 4 H 0.04 0.04 -0.02 -0.55 8.40 7.92 3ngjC1 ALA 4 HA 0.05 0.22 0.39 -0.75 4.34 4.25 3ngjC1 ALA 4 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 3ngjC1 THR 5 H 0.08 -0.03 -0.25 -0.55 8.28 7.52 3ngjC1 THR 5 HA 0.10 0.14 0.44 -0.75 4.39 4.31 3ngjC1 THR 5 HB 0.12 -0.02 0.10 -0.04 4.32 4.48 3ngjC1 THR 5 HG23 0.18 0.02 -0.07 -0.04 1.22 1.31 3ngjC1 LEU 6 H 0.14 0.50 -0.09 -0.55 8.37 8.37 3ngjC1 LEU 6 HA 0.25 0.02 0.30 -0.75 4.35 4.17 3ngjC1 LEU 6 HB2 0.14 0.00 0.01 -0.04 1.64 1.75 3ngjC1 LEU 6 HB3 0.15 0.07 0.05 -0.04 1.64 1.86 3ngjC1 LEU 6 HG 0.13 -0.02 -0.23 -0.04 1.64 1.48 3ngjC1 LEU 6 HD13 -0.08 -0.02 -0.06 -0.04 0.93 0.73 3ngjC1 LEU 6 HD23 0.29 -0.02 -0.16 -0.04 0.89 0.97 3ngjC1 ALA 7 H 0.16 0.56 -0.21 -0.55 8.40 8.37 3ngjC1 ALA 7 HA 0.36 -0.14 0.33 -0.75 4.34 4.14 3ngjC1 ALA 7 HB3 0.13 0.05 0.03 -0.04 1.41 1.58 3ngjC1 LYS 8 H 0.16 0.33 -0.40 -0.55 8.42 7.96 3ngjC1 LYS 8 HA 0.11 0.10 0.51 -0.75 4.32 4.28 3ngjC1 LYS 8 HB2 0.04 0.07 0.16 -0.04 1.87 2.10 3ngjC1 LYS 8 HB3 -0.01 -0.05 0.15 -0.04 1.79 1.83 3ngjC1 LYS 8 HG2 0.05 0.11 0.04 -0.04 1.46 1.62 3ngjC1 LYS 8 HG3 0.02 -0.10 0.03 -0.04 1.46 1.38 3ngjC1 LYS 8 HD2 0.03 -0.08 -0.02 -0.04 1.69 1.59 3ngjC1 LYS 8 HD3 0.08 -0.01 -0.30 -0.04 1.68 1.41 3ngjC1 LYS 8 HE2 0.03 0.11 -0.04 -0.04 2.99 3.05 3ngjC1 LYS 8 HE3 0.02 -0.13 -0.04 -0.04 2.99 2.80 3ngjC1 TYR 9 H 0.34 0.44 -0.36 -0.55 8.29 8.16 3ngjC1 TYR 9 HA 0.05 0.28 0.91 -0.75 4.56 5.05 3ngjC1 TYR 9 HB2 0.04 0.18 0.06 -0.04 3.06 3.30 3ngjC1 TYR 9 HB3 0.02 -0.24 -0.06 -0.04 2.98 2.66 3ngjC1 TYR 9 HD2 0.04 -0.01 -0.22 -0.04 7.15 6.93 3ngjC1 TYR 9 HE2 0.03 0.06 -0.04 -0.04 6.85 6.86 3ngjC1 ILE 10 H 0.16 0.56 -0.09 -0.55 8.25 8.34 3ngjC1 ILE 10 HA -0.01 0.17 0.61 -0.75 4.18 4.19 3ngjC1 ILE 10 HB -0.12 0.15 0.18 -0.04 1.89 2.05 3ngjC1 ILE 10 HG12 -0.06 -0.08 -0.16 -0.04 1.49 1.14 3ngjC1 ILE 10 HG13 0.08 0.13 -0.12 -0.04 1.21 1.26 3ngjC1 ILE 10 HG23 -0.62 -0.06 -0.29 -0.04 0.93 -0.08 3ngjC1 ILE 10 HD13 0.01 -0.05 -0.12 -0.04 0.88 0.68 3ngjC1 ASP 11 H -0.05 0.73 0.37 -0.55 8.40 8.90 3ngjC1 ASP 11 HA -0.01 0.16 0.72 -0.75 4.63 4.74 3ngjC1 ASP 11 HB2 -0.05 -0.02 0.11 -0.04 2.71 2.71 3ngjC1 ASP 11 HB3 -0.04 -0.09 -0.16 -0.04 2.70 2.36 3ngjC1 HIS 12 H 0.06 0.79 0.17 -0.55 8.41 8.89 3ngjC1 HIS 12 HA -0.24 0.05 0.55 -0.75 4.63 4.24 3ngjC1 HIS 12 HB2 -0.19 0.06 0.11 -0.04 3.26 3.20 3ngjC1 HIS 12 HB3 0.05 0.05 0.28 -0.04 3.20 3.54 3ngjC1 HIS 12 HD2 0.19 0.26 0.10 -0.04 6.97 7.47 3ngjC1 HIS 12 HE1 0.01 0.01 0.05 -0.04 7.75 7.77 3ngjC1 THR 13 H -0.14 0.40 0.44 -0.55 8.28 8.43 3ngjC1 THR 13 HA -0.09 0.20 0.61 -0.75 4.39 4.36 3ngjC1 THR 13 HB -0.05 -0.12 -0.11 -0.04 4.32 3.99 3ngjC1 THR 13 HG23 -0.02 -0.03 -0.25 -0.04 1.22 0.88 3ngjC1 LEU 14 H -0.08 0.73 0.28 -0.55 8.37 8.76 3ngjC1 LEU 14 HA -0.05 -0.01 0.56 -0.75 4.35 4.10 3ngjC1 LEU 14 HB2 -0.15 0.10 0.02 -0.04 1.64 1.57 3ngjC1 LEU 14 HB3 -0.13 0.04 0.13 -0.04 1.64 1.64 3ngjC1 LEU 14 HG -0.05 -0.01 -0.20 -0.04 1.64 1.35 3ngjC1 LEU 14 HD13 -0.03 -0.05 0.09 -0.04 0.93 0.90 3ngjC1 LEU 14 HD23 -0.14 0.00 -0.08 -0.04 0.89 0.63 3ngjC1 LEU 15 H 0.07 0.06 0.09 -0.55 8.37 8.05 3ngjC1 LEU 15 HA 0.11 0.18 0.84 -0.75 4.35 4.72 3ngjC1 LEU 15 HB2 0.34 0.00 -0.09 -0.04 1.64 1.85 3ngjC1 LEU 15 HB3 0.25 0.02 0.01 -0.04 1.64 1.88 3ngjC1 LEU 15 HG -0.01 -0.05 -0.56 -0.04 1.64 0.97 3ngjC1 LEU 15 HD13 -0.17 0.01 -0.20 -0.04 0.93 0.53 3ngjC1 LEU 15 HD23 -0.18 0.01 -0.33 -0.04 0.89 0.35 3ngjC1 LYS 16 H 0.11 -0.03 0.07 -0.55 8.42 8.02 3ngjC1 LYS 16 HA 0.27 0.09 0.42 -0.75 4.32 4.35 3ngjC1 LYS 16 HB2 0.07 -0.01 0.05 -0.04 1.87 1.94 3ngjC1 LYS 16 HB3 0.09 -0.02 0.02 -0.04 1.79 1.83 3ngjC1 LYS 16 HG2 0.02 0.07 0.04 -0.04 1.46 1.55 3ngjC1 LYS 16 HG3 0.03 -0.09 0.08 -0.04 1.46 1.43 3ngjC1 LYS 16 HD2 0.01 0.00 0.00 -0.04 1.69 1.66 3ngjC1 LYS 16 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 3ngjC1 LYS 16 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 3ngjC1 LYS 16 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 3ngjC1 ALA 17 H 0.20 0.14 0.19 -0.55 8.40 8.38 3ngjC1 ALA 17 HA 0.13 0.12 0.36 -0.75 4.34 4.20 3ngjC1 ALA 17 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 3ngjC1 ASP 18 H 0.10 -0.02 -0.33 -0.55 8.40 7.60 3ngjC1 ASP 18 HA 0.10 0.26 0.69 -0.75 4.63 4.93 3ngjC1 ASP 18 HB2 0.06 0.03 0.13 -0.04 2.71 2.89 3ngjC1 ASP 18 HB3 0.06 0.01 -0.01 -0.04 2.70 2.72 3ngjC1 ALA 19 H 0.14 0.42 -0.46 -0.55 8.40 7.96 3ngjC1 ALA 19 HA 0.03 -0.03 0.43 -0.75 4.34 4.01 3ngjC1 ALA 19 HB3 0.04 -0.02 -0.04 -0.04 1.41 1.35 3ngjC1 THR 20 H -0.07 0.04 0.20 -0.55 8.28 7.91 3ngjC1 THR 20 HA 0.14 0.29 0.63 -0.75 4.39 4.70 3ngjC1 THR 20 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 3ngjC1 THR 20 HG23 0.04 0.06 0.01 -0.04 1.22 1.29 3ngjC1 GLU 21 H 0.12 0.26 0.17 -0.55 8.60 8.60 3ngjC1 GLU 21 HA -0.77 0.11 0.52 -0.75 4.29 3.40 3ngjC1 GLU 21 HB2 0.30 0.08 0.16 -0.04 2.09 2.59 3ngjC1 GLU 21 HB3 0.06 -0.02 0.11 -0.04 1.99 2.10 3ngjC1 GLU 21 HG2 -0.01 -0.02 -0.15 -0.04 2.34 2.11 3ngjC1 GLU 21 HG3 0.15 0.03 0.05 -0.04 2.34 2.53 3ngjC1 GLU 22 H -0.06 0.11 -0.16 -0.55 8.60 7.94 3ngjC1 GLU 22 HA -0.06 0.14 0.36 -0.75 4.29 3.97 3ngjC1 GLU 22 HB2 -0.04 -0.05 0.07 -0.04 2.09 2.03 3ngjC1 GLU 22 HB3 -0.03 0.07 0.01 -0.04 1.99 2.00 3ngjC1 GLU 22 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 3ngjC1 GLU 22 HG3 -0.01 0.06 0.03 -0.04 2.34 2.37 3ngjC1 GLN 23 H -0.15 0.06 -0.30 -0.55 8.47 7.54 3ngjC1 GLN 23 HA -0.09 0.09 0.40 -0.75 4.36 4.00 3ngjC1 GLN 23 HB2 -0.16 -0.00 0.20 -0.04 2.15 2.15 3ngjC1 GLN 23 HB3 -0.13 0.03 0.04 -0.04 2.02 1.92 3ngjC1 GLN 23 HG2 -0.05 0.07 0.04 -0.04 2.40 2.41 3ngjC1 GLN 23 HG3 -0.06 -0.05 0.04 -0.04 2.39 2.28 3ngjC1 GLN 23 HE21 -0.01 0.04 0.01 -0.04 6.97 6.97 3ngjC1 GLN 23 HE22 -0.02 0.04 0.02 -0.04 7.69 7.68 3ngjC1 ILE 24 H -0.42 0.47 -0.11 -0.55 8.25 7.64 3ngjC1 ILE 24 HA -0.30 0.03 0.45 -0.75 4.18 3.60 3ngjC1 ILE 24 HB -0.85 0.07 0.15 -0.04 1.89 1.22 3ngjC1 ILE 24 HG12 -0.91 0.04 -0.07 -0.04 1.49 0.52 3ngjC1 ILE 24 HG13 -2.74 0.00 -0.10 -0.04 1.21 -1.67 3ngjC1 ILE 24 HG23 -0.30 0.01 -0.10 -0.04 0.93 0.49 3ngjC1 ILE 24 HD13 -0.45 -0.01 -0.03 -0.04 0.88 0.35 3ngjC1 ARG 25 H -0.20 0.60 -0.07 -0.55 8.46 8.23 3ngjC1 ARG 25 HA -0.06 0.06 0.43 -0.75 4.34 4.01 3ngjC1 ARG 25 HB2 -0.07 0.06 0.18 -0.04 1.90 2.03 3ngjC1 ARG 25 HB3 -0.03 0.00 0.00 -0.04 1.80 1.73 3ngjC1 ARG 25 HG2 -0.03 0.02 0.03 -0.04 1.67 1.66 3ngjC1 ARG 25 HG3 -0.08 0.05 0.05 -0.04 1.67 1.66 3ngjC1 ARG 25 HD2 -0.02 -0.07 -0.05 -0.04 3.22 3.03 3ngjC1 ARG 25 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.19 3ngjC1 LYS 26 H -0.07 0.46 -0.20 -0.55 8.42 8.05 3ngjC1 LYS 26 HA 0.01 0.04 0.50 -0.75 4.32 4.11 3ngjC1 LYS 26 HB2 -0.02 0.05 0.13 -0.04 1.87 1.98 3ngjC1 LYS 26 HB3 -0.03 0.09 0.16 -0.04 1.79 1.96 3ngjC1 LYS 26 HG2 0.01 -0.03 -0.00 -0.04 1.46 1.40 3ngjC1 LYS 26 HG3 0.05 -0.02 -0.12 -0.04 1.46 1.32 3ngjC1 LYS 26 HD2 0.04 -0.04 0.10 -0.04 1.69 1.75 3ngjC1 LYS 26 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 3ngjC1 LYS 26 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.97 3ngjC1 LYS 26 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 3ngjC1 LEU 27 H -0.07 0.51 -0.13 -0.55 8.37 8.14 3ngjC1 LEU 27 HA 0.07 -0.03 0.42 -0.75 4.35 4.06 3ngjC1 LEU 27 HB2 -0.15 0.04 0.14 -0.04 1.64 1.63 3ngjC1 LEU 27 HB3 -0.10 0.15 0.16 -0.04 1.64 1.81 3ngjC1 LEU 27 HG -0.07 0.01 -0.11 -0.04 1.64 1.43 3ngjC1 LEU 27 HD13 -0.59 -0.04 -0.24 -0.04 0.93 0.02 3ngjC1 LEU 27 HD23 -0.13 0.01 -0.05 -0.04 0.89 0.68 3ngjC1 CYS 28 H -0.01 0.53 -0.16 -0.55 8.50 8.32 3ngjC1 CYS 28 HA 0.08 0.02 0.41 -0.75 4.58 4.33 3ngjC1 CYS 28 HB2 0.00 0.09 0.11 -0.04 2.97 3.13 3ngjC1 CYS 28 HB3 0.02 0.06 -0.08 -0.04 2.97 2.93 3ngjC1 SER 29 H 0.03 0.48 -0.13 -0.55 8.46 8.30 3ngjC1 SER 29 HA 0.01 0.08 0.41 -0.75 4.49 4.24 3ngjC1 SER 29 HB2 0.01 0.03 0.12 -0.04 3.95 4.08 3ngjC1 SER 29 HB3 0.03 0.02 0.21 -0.04 3.93 4.15 3ngjC1 GLU 30 H 0.12 0.66 -0.08 -0.55 8.60 8.74 3ngjC1 GLU 30 HA 0.15 0.00 0.46 -0.75 4.29 4.15 3ngjC1 GLU 30 HB2 0.35 0.14 0.16 -0.04 2.09 2.69 3ngjC1 GLU 30 HB3 0.18 -0.11 -0.01 -0.04 1.99 2.02 3ngjC1 GLU 30 HG2 0.18 -0.05 0.03 -0.04 2.34 2.47 3ngjC1 GLU 30 HG3 0.14 0.15 0.10 -0.04 2.34 2.69 3ngjC1 ALA 31 H 0.22 0.52 -0.15 -0.55 8.40 8.44 3ngjC1 ALA 31 HA 0.11 -0.08 0.37 -0.75 4.34 3.99 3ngjC1 ALA 31 HB3 0.27 0.03 0.01 -0.04 1.41 1.68 3ngjC1 ALA 32 H 0.03 0.56 -0.17 -0.55 8.40 8.28 3ngjC1 ALA 32 HA -0.02 0.08 0.48 -0.75 4.34 4.12 3ngjC1 ALA 32 HB3 -0.02 0.03 0.09 -0.04 1.41 1.48 3ngjC1 GLU 33 H -0.08 0.44 -0.13 -0.55 8.60 8.28 3ngjC1 GLU 33 HA -0.20 0.05 0.46 -0.75 4.29 3.85 3ngjC1 GLU 33 HB2 -0.17 -0.01 0.11 -0.04 2.09 1.98 3ngjC1 GLU 33 HB3 -0.27 0.02 0.18 -0.04 1.99 1.88 3ngjC1 GLU 33 HG2 -1.09 0.00 -0.30 -0.04 2.34 0.91 3ngjC1 GLU 33 HG3 -0.38 -0.01 0.04 -0.04 2.34 1.96 3ngjC1 TYR 34 H -0.23 0.56 -0.07 -0.55 8.29 8.00 3ngjC1 TYR 34 HA -0.26 0.11 0.60 -0.75 4.56 4.25 3ngjC1 TYR 34 HB2 -1.36 0.03 0.02 -0.04 3.06 1.72 3ngjC1 TYR 34 HB3 -0.82 -0.06 0.04 -0.04 2.98 2.10 3ngjC1 TYR 34 HD2 -0.23 0.17 0.05 -0.04 7.15 7.10 3ngjC1 TYR 34 HE2 -0.06 -0.03 -0.02 -0.04 6.85 6.71 3ngjC1 LYS 35 H -0.18 0.29 -0.43 -0.55 8.42 7.54 3ngjC1 LYS 35 HA -0.05 0.13 0.30 -0.75 4.32 3.95 3ngjC1 LYS 35 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 3ngjC1 LYS 35 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.82 3ngjC1 LYS 35 HG2 -0.11 0.01 -0.45 -0.04 1.46 0.86 3ngjC1 LYS 35 HG3 -0.05 -0.13 -0.08 -0.04 1.46 1.15 3ngjC1 LYS 35 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 3ngjC1 LYS 35 HD3 -0.08 0.33 0.06 -0.04 1.68 1.95 3ngjC1 LYS 35 HE2 -0.06 -0.13 0.01 -0.04 2.99 2.76 3ngjC1 LYS 35 HE3 -0.05 -0.05 0.05 -0.04 2.99 2.90 3ngjC1 PHE 36 H -0.16 0.12 -0.09 -0.55 8.34 7.65 3ngjC1 PHE 36 HA 0.04 0.29 0.66 -0.75 4.62 4.85 3ngjC1 PHE 36 HB2 0.02 -0.07 0.06 -0.04 3.15 3.12 3ngjC1 PHE 36 HB3 0.03 0.16 0.18 -0.04 3.06 3.39 3ngjC1 PHE 36 HD2 -0.11 0.11 0.03 -0.04 7.28 7.27 3ngjC1 PHE 36 HE2 -0.52 -0.02 -0.13 -0.04 7.38 6.67 3ngjC1 PHE 36 HZ -0.38 -0.14 -0.41 -0.04 7.32 6.35 3ngjC1 ALA 37 H 0.19 0.29 0.27 -0.55 8.40 8.60 3ngjC1 ALA 37 HA 0.07 0.10 0.48 -0.75 4.34 4.24 3ngjC1 ALA 37 HB3 0.04 0.03 -0.07 -0.04 1.41 1.37 3ngjC1 SER 38 H 0.11 0.34 0.13 -0.55 8.46 8.49 3ngjC1 SER 38 HA 0.06 0.20 0.80 -0.75 4.49 4.79 3ngjC1 SER 38 HB2 0.00 -0.20 -0.28 -0.04 3.95 3.44 3ngjC1 SER 38 HB3 0.01 0.10 -0.10 -0.04 3.93 3.90 3ngjC1 VAL 39 H 0.06 0.52 0.24 -0.55 8.24 8.51 3ngjC1 VAL 39 HA 0.07 0.26 0.73 -0.75 4.13 4.44 3ngjC1 VAL 39 HB 0.01 -0.04 -0.01 -0.04 2.12 2.04 3ngjC1 VAL 39 HG13 0.12 0.01 -0.09 -0.04 0.97 0.96 3ngjC1 VAL 39 HG23 0.03 0.02 -0.04 -0.04 0.95 0.92 3ngjC1 CYS 40 H -0.03 0.60 0.04 -0.55 8.50 8.57 3ngjC1 CYS 40 HA -0.04 0.00 0.79 -0.75 4.58 4.57 3ngjC1 CYS 40 HB2 -0.05 0.00 -0.31 -0.04 2.97 2.57 3ngjC1 CYS 40 HB3 -0.06 0.00 -0.13 -0.04 2.97 2.74 3ngjC1 VAL 41 H -0.03 0.69 0.22 -0.55 8.24 8.58 3ngjC1 VAL 41 HA 0.00 0.31 0.85 -0.75 4.13 4.54 3ngjC1 VAL 41 HB 0.17 -0.05 0.11 -0.04 2.12 2.31 3ngjC1 VAL 41 HG13 -0.04 -0.01 -0.21 -0.04 0.97 0.67 3ngjC1 VAL 41 HG23 0.09 0.05 -0.22 -0.04 0.95 0.83 3ngjC1 ASN 42 H 0.16 0.17 0.19 -0.55 8.53 8.51 3ngjC1 ASN 42 HA -0.04 0.11 0.71 -0.75 4.76 4.78 3ngjC1 ASN 42 HB2 0.18 0.00 0.12 -0.04 2.88 3.14 3ngjC1 ASN 42 HB3 0.03 -0.01 0.09 -0.04 2.79 2.86 3ngjC1 ASN 42 HD21 0.14 0.30 0.00 -0.04 7.03 7.43 3ngjC1 ASN 42 HD22 0.16 0.00 -0.08 -0.04 7.74 7.79 3ngjC1 PRO 43 HA -0.02 0.11 0.22 -0.51 4.44 4.24 3ngjC1 PRO 43 HB2 -0.05 0.01 0.08 -0.04 2.28 2.27 3ngjC1 PRO 43 HB3 -0.04 0.10 0.12 -0.04 2.02 2.15 3ngjC1 PRO 43 HG2 -0.02 -0.01 0.18 -0.04 2.03 2.14 3ngjC1 PRO 43 HG3 -0.03 0.15 0.20 -0.04 2.03 2.30 3ngjC1 PRO 43 HD2 -0.02 0.07 0.25 -0.04 3.68 3.94 3ngjC1 PRO 43 HD3 -0.05 0.09 0.37 -0.04 3.65 4.02 3ngjC1 THR 44 H -0.12 0.07 -0.28 -0.55 8.28 7.39 3ngjC1 THR 44 HA -0.20 0.11 0.41 -0.75 4.39 3.96 3ngjC1 THR 44 HB -0.26 -0.01 0.09 -0.04 4.32 4.09 3ngjC1 THR 44 HG23 -0.84 -0.00 -0.09 -0.04 1.22 0.24 3ngjC1 TRP 45 H 0.04 0.48 -0.28 -0.55 7.97 7.66 3ngjC1 TRP 45 HA -0.01 0.10 0.49 -0.75 4.62 4.44 3ngjC1 TRP 45 HB2 -0.02 0.11 0.02 -0.04 3.23 3.30 3ngjC1 TRP 45 HB3 -0.01 -0.05 0.07 -0.04 3.23 3.20 3ngjC1 TRP 45 HD1 -0.01 -0.06 0.00 -0.04 7.22 7.11 3ngjC1 TRP 45 HE1 0.00 0.09 -0.13 -0.04 10.20 10.13 3ngjC1 TRP 45 HE3 -0.00 -0.01 0.01 -0.04 7.59 7.55 3ngjC1 TRP 45 HZ2 0.01 0.16 -0.10 -0.04 7.44 7.46 3ngjC1 TRP 45 HZ3 0.00 0.02 0.01 -0.04 7.13 7.12 3ngjC1 TRP 45 HH2 0.00 -0.09 0.01 -0.04 7.19 7.08 3ngjC1 VAL 46 H 0.05 0.43 -0.38 -0.55 8.24 7.80 3ngjC1 VAL 46 HA 0.08 -0.02 0.22 -0.75 4.13 3.66 3ngjC1 VAL 46 HB 0.00 0.15 0.09 -0.04 2.12 2.32 3ngjC1 VAL 46 HG13 0.01 0.08 -0.34 -0.04 0.97 0.68 3ngjC1 VAL 46 HG23 0.01 -0.04 -0.12 -0.04 0.95 0.77 3ngjC1 PRO 47 HA 0.03 0.33 0.41 -0.51 4.44 4.70 3ngjC1 PRO 47 HB2 0.03 -0.04 0.02 -0.04 2.28 2.25 3ngjC1 PRO 47 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 3ngjC1 PRO 47 HG2 -0.02 0.02 0.08 -0.04 2.03 2.06 3ngjC1 PRO 47 HG3 -0.01 0.07 0.09 -0.04 2.03 2.13 3ngjC1 PRO 47 HD2 0.00 0.18 -0.08 -0.04 3.68 3.75 3ngjC1 PRO 47 HD3 -0.01 0.13 0.08 -0.04 3.65 3.81 3ngjC1 LEU 48 H 0.14 0.15 -0.28 -0.55 8.37 7.84 3ngjC1 LEU 48 HA 0.09 0.06 0.41 -0.75 4.35 4.15 3ngjC1 LEU 48 HB2 0.25 -0.02 0.08 -0.04 1.64 1.91 3ngjC1 LEU 48 HB3 0.32 0.07 0.10 -0.04 1.64 2.09 3ngjC1 LEU 48 HG 0.07 0.03 -0.27 -0.04 1.64 1.43 3ngjC1 LEU 48 HD13 0.08 0.00 0.04 -0.04 0.93 1.00 3ngjC1 LEU 48 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 3ngjC1 CYS 49 H 0.13 0.54 -0.08 -0.55 8.50 8.54 3ngjC1 CYS 49 HA 0.04 -0.02 0.38 -0.75 4.58 4.22 3ngjC1 CYS 49 HB2 0.07 0.12 0.04 -0.04 2.97 3.15 3ngjC1 CYS 49 HB3 0.04 -0.01 -0.06 -0.04 2.97 2.90 3ngjC1 ALA 50 H 0.05 0.69 -0.15 -0.55 8.40 8.45 3ngjC1 ALA 50 HA 0.02 0.02 0.40 -0.75 4.34 4.02 3ngjC1 ALA 50 HB3 0.02 0.01 0.13 -0.04 1.41 1.54 3ngjC1 GLU 51 H 0.04 0.45 -0.20 -0.55 8.60 8.34 3ngjC1 GLU 51 HA 0.02 0.03 0.47 -0.75 4.29 4.05 3ngjC1 GLU 51 HB2 0.03 0.02 0.14 -0.04 2.09 2.23 3ngjC1 GLU 51 HB3 0.04 0.08 0.22 -0.04 1.99 2.29 3ngjC1 GLU 51 HG2 0.02 0.01 -0.17 -0.04 2.34 2.16 3ngjC1 GLU 51 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 3ngjC1 LEU 52 H 0.03 0.50 -0.04 -0.55 8.37 8.31 3ngjC1 LEU 52 HA 0.02 0.01 0.35 -0.75 4.35 3.97 3ngjC1 LEU 52 HB2 0.02 0.04 0.12 -0.04 1.64 1.77 3ngjC1 LEU 52 HB3 0.01 -0.06 0.01 -0.04 1.64 1.57 3ngjC1 LEU 52 HG 0.03 0.19 0.09 -0.04 1.64 1.90 3ngjC1 LEU 52 HD13 0.00 -0.05 -0.07 -0.04 0.93 0.77 3ngjC1 LEU 52 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 3ngjC1 LEU 53 H 0.02 0.45 -0.34 -0.55 8.37 7.95 3ngjC1 LEU 53 HA 0.02 0.13 0.62 -0.75 4.35 4.37 3ngjC1 LEU 53 HB2 0.02 0.12 0.01 -0.04 1.64 1.75 3ngjC1 LEU 53 HB3 0.02 -0.00 0.08 -0.04 1.64 1.70 3ngjC1 LEU 53 HG 0.03 -0.06 -0.12 -0.04 1.64 1.45 3ngjC1 LEU 53 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.73 3ngjC1 LEU 53 HD23 0.03 0.00 -0.09 -0.04 0.89 0.80 3ngjC1 LYS 54 H 0.01 0.30 -0.35 -0.55 8.42 7.83 3ngjC1 LYS 54 HA 0.01 -0.05 0.49 -0.75 4.32 4.01 3ngjC1 GLY 55 H 0.01 0.07 0.21 -0.55 8.43 8.17 3ngjC1 GLY 55 HA2 0.00 -0.05 0.35 -0.51 4.01 3.81 3ngjC1 GLY 55 HA3 0.00 0.06 0.36 -0.51 4.01 3.92 3ngjC1 THR 56 H 0.01 0.29 -0.07 -0.55 8.28 7.96 3ngjC1 THR 56 HA -0.01 0.29 1.23 -0.75 4.39 5.14 3ngjC1 THR 56 HB -0.00 -0.03 0.11 -0.04 4.32 4.35 3ngjC1 THR 56 HG23 0.00 0.04 -0.12 -0.04 1.22 1.09 3ngjC1 GLY 57 H 0.01 0.07 0.06 -0.55 8.43 8.02 3ngjC1 GLY 57 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 3ngjC1 GLY 57 HA3 0.01 0.17 0.64 -0.51 4.01 4.31 3ngjC1 VAL 58 H 0.02 0.02 -0.50 -0.55 8.24 7.22 3ngjC1 VAL 58 HA 0.05 0.33 0.48 -0.75 4.13 4.23 3ngjC1 VAL 58 HB 0.04 -0.07 -0.05 -0.04 2.12 2.00 3ngjC1 VAL 58 HG13 0.09 0.01 -0.34 -0.04 0.97 0.68 3ngjC1 VAL 58 HG23 0.04 0.06 -0.29 -0.04 0.95 0.72 3ngjC1 LYS 59 H 0.04 0.65 0.39 -0.55 8.42 8.94 3ngjC1 LYS 59 HA 0.02 0.10 0.60 -0.75 4.32 4.29 3ngjC1 LYS 59 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 3ngjC1 LYS 59 HB3 0.01 -0.07 -0.06 -0.04 1.79 1.63 3ngjC1 LYS 59 HG2 0.02 0.12 0.00 -0.04 1.46 1.56 3ngjC1 LYS 59 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 3ngjC1 LYS 59 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 3ngjC1 LYS 59 HD3 0.01 -0.03 0.01 -0.04 1.68 1.64 3ngjC1 LYS 59 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3ngjC1 LYS 59 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 3ngjC1 VAL 60 H 0.01 0.22 0.17 -0.55 8.24 8.09 3ngjC1 VAL 60 HA 0.02 0.11 0.87 -0.75 4.13 4.37 3ngjC1 VAL 60 HB 0.01 0.09 0.18 -0.04 2.12 2.36 3ngjC1 VAL 60 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.73 3ngjC1 VAL 60 HG23 0.03 0.01 -0.22 -0.04 0.95 0.73 3ngjC1 CYS 61 H -0.00 0.73 0.30 -0.55 8.50 8.98 3ngjC1 CYS 61 HA -0.03 0.28 0.97 -0.75 4.58 5.06 3ngjC1 CYS 61 HB2 -0.04 0.02 -0.14 -0.04 2.97 2.77 3ngjC1 CYS 61 HB3 -0.03 0.08 0.01 -0.04 2.97 2.99 3ngjC1 THR 62 H -0.04 0.54 0.28 -0.55 8.28 8.52 3ngjC1 THR 62 HA -0.07 0.28 0.74 -0.75 4.39 4.58 3ngjC1 THR 62 HB -0.01 0.02 -0.23 -0.04 4.32 4.05 3ngjC1 THR 62 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 3ngjC1 VAL 63 H -0.12 0.23 0.23 -0.55 8.24 8.03 3ngjC1 VAL 63 HA -0.10 0.25 1.01 -0.75 4.13 4.53 3ngjC1 VAL 63 HB -0.51 -0.01 -0.03 -0.04 2.12 1.52 3ngjC1 VAL 63 HG13 -0.54 0.01 -0.26 -0.04 0.97 0.14 3ngjC1 VAL 63 HG23 -0.53 0.00 -0.05 -0.04 0.95 0.33 3ngjC1 ILE 64 H 0.05 0.64 0.16 -0.55 8.25 8.54 3ngjC1 ILE 64 HA 0.02 0.15 0.80 -0.75 4.18 4.40 3ngjC1 ILE 64 HB 0.03 -0.04 -0.11 -0.04 1.89 1.73 3ngjC1 ILE 64 HG12 -0.01 -0.12 -0.47 -0.04 1.49 0.85 3ngjC1 ILE 64 HG13 0.00 0.10 -0.22 -0.04 1.21 1.06 3ngjC1 ILE 64 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 3ngjC1 ILE 64 HD13 -0.02 0.06 -0.32 -0.04 0.88 0.56 3ngjC1 GLY 65 H 0.05 0.20 0.16 -0.55 8.43 8.28 3ngjC1 GLY 65 HA2 0.03 0.04 0.28 -0.51 4.01 3.86 3ngjC1 GLY 65 HA3 0.04 0.11 0.42 -0.51 4.01 4.07 3ngjC1 PHE 66 H 0.14 0.19 -0.11 -0.55 8.34 8.00 3ngjC1 PHE 66 HA -0.06 0.11 0.39 -0.75 4.62 4.30 3ngjC1 PHE 66 HB2 -0.04 0.05 -0.32 -0.04 3.15 2.80 3ngjC1 PHE 66 HB3 -0.06 0.03 -0.16 -0.04 3.06 2.82 3ngjC1 PHE 66 HD2 -0.11 0.04 -0.25 -0.04 7.28 6.92 3ngjC1 PHE 66 HE2 -0.20 0.00 -0.07 -0.04 7.38 7.08 3ngjC1 PHE 66 HZ 0.23 0.18 -0.04 -0.04 7.32 7.65 3ngjC1 PRO 67 HA -1.16 0.07 0.30 -0.51 4.44 3.14 3ngjC1 PRO 67 HB2 -0.62 -0.04 0.02 -0.04 2.28 1.60 3ngjC1 PRO 67 HB3 -1.86 0.04 0.01 -0.04 2.02 0.17 3ngjC1 PRO 67 HG2 -0.35 0.06 -0.07 -0.04 2.03 1.62 3ngjC1 PRO 67 HG3 -0.80 0.06 0.01 -0.04 2.03 1.26 3ngjC1 PRO 67 HD2 -0.26 0.09 0.29 -0.04 3.68 3.75 3ngjC1 PRO 67 HD3 -0.44 0.15 0.16 -0.04 3.65 3.48 3ngjC1 LEU 68 H -0.16 0.11 -0.08 -0.55 8.37 7.69 3ngjC1 LEU 68 HA -0.08 0.18 0.57 -0.75 4.35 4.26 3ngjC1 LEU 68 HB2 -0.06 -0.05 0.01 -0.04 1.64 1.50 3ngjC1 LEU 68 HB3 -0.06 0.02 0.06 -0.04 1.64 1.63 3ngjC1 LEU 68 HG -0.12 -0.02 -0.05 -0.04 1.64 1.42 3ngjC1 LEU 68 HD13 -0.05 0.02 -0.02 -0.04 0.93 0.84 3ngjC1 LEU 68 HD23 -0.07 0.01 -0.14 -0.04 0.89 0.66 3ngjC1 GLY 69 H -0.04 0.36 0.10 -0.55 8.43 8.30 3ngjC1 GLY 69 HA2 0.00 0.15 0.37 -0.51 4.01 4.02 3ngjC1 GLY 69 HA3 -0.00 0.31 0.26 -0.51 4.01 4.07 3ngjC1 ALA 70 H -0.02 0.01 -0.36 -0.55 8.40 7.48 3ngjC1 ALA 70 HA -0.02 0.12 0.51 -0.75 4.34 4.19 3ngjC1 ALA 70 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 3ngjC1 THR 71 H -0.00 0.39 -0.26 -0.55 8.28 7.86 3ngjC1 THR 71 HA -0.01 0.19 0.75 -0.75 4.39 4.58 3ngjC1 THR 71 HB -0.00 -0.03 -0.22 -0.04 4.32 4.04 3ngjC1 THR 71 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 3ngjC1 PRO 72 HA 0.00 0.12 0.35 -0.51 4.44 4.40 3ngjC1 PRO 72 HB2 0.00 -0.15 0.05 -0.04 2.28 2.14 3ngjC1 PRO 72 HB3 -0.00 0.08 0.13 -0.04 2.02 2.19 3ngjC1 PRO 72 HG2 -0.01 0.09 0.09 -0.04 2.03 2.16 3ngjC1 PRO 72 HG3 -0.01 0.10 0.08 -0.04 2.03 2.17 3ngjC1 PRO 72 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 3ngjC1 PRO 72 HD3 -0.00 0.20 0.21 -0.04 3.65 4.01 3ngjC1 SER 73 H 0.01 0.18 0.20 -0.55 8.46 8.31 3ngjC1 SER 73 HA 0.02 0.13 0.43 -0.75 4.49 4.31 3ngjC1 SER 73 HB2 0.01 -0.01 0.07 -0.04 3.95 3.98 3ngjC1 SER 73 HB3 0.02 0.12 0.07 -0.04 3.93 4.10 3ngjC1 GLU 74 H 0.01 0.08 -0.19 -0.55 8.60 7.96 3ngjC1 GLU 74 HA 0.03 0.15 0.45 -0.75 4.29 4.16 3ngjC1 GLU 74 HB2 0.01 0.07 0.02 -0.04 2.09 2.15 3ngjC1 GLU 74 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 3ngjC1 GLU 74 HG2 0.00 -0.11 -0.05 -0.04 2.34 2.14 3ngjC1 GLU 74 HG3 -0.01 0.08 -0.05 -0.04 2.34 2.32 3ngjC1 VAL 75 H 0.02 0.15 -0.30 -0.55 8.24 7.56 3ngjC1 VAL 75 HA 0.08 0.09 0.57 -0.75 4.13 4.12 3ngjC1 VAL 75 HB 0.02 0.14 0.04 -0.04 2.12 2.28 3ngjC1 VAL 75 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.87 3ngjC1 VAL 75 HG23 0.00 -0.01 0.02 -0.04 0.95 0.92 3ngjC1 LYS 76 H 0.04 0.47 -0.11 -0.55 8.42 8.26 3ngjC1 LYS 76 HA 0.04 -0.08 0.43 -0.75 4.32 3.95 3ngjC1 LYS 76 HB2 0.03 0.16 0.09 -0.04 1.87 2.11 3ngjC1 LYS 76 HB3 0.03 -0.02 -0.06 -0.04 1.79 1.70 3ngjC1 LYS 76 HG2 0.03 -0.15 -0.06 -0.04 1.46 1.23 3ngjC1 LYS 76 HG3 0.02 0.14 -0.12 -0.04 1.46 1.46 3ngjC1 LYS 76 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 3ngjC1 LYS 76 HD3 0.03 0.01 -0.06 -0.04 1.68 1.61 3ngjC1 LYS 76 HE2 0.02 -0.15 -0.01 -0.04 2.99 2.81 3ngjC1 LYS 76 HE3 0.01 0.15 -0.04 -0.04 2.99 3.07 3ngjC1 ALA 77 H 0.05 0.53 -0.26 -0.55 8.40 8.17 3ngjC1 ALA 77 HA 0.03 0.07 0.35 -0.75 4.34 4.04 3ngjC1 ALA 77 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 3ngjC1 TYR 78 H 0.16 0.44 -0.16 -0.55 8.29 8.18 3ngjC1 TYR 78 HA -0.00 0.06 0.48 -0.75 4.56 4.35 3ngjC1 TYR 78 HB2 -0.00 0.07 0.15 -0.04 3.06 3.24 3ngjC1 TYR 78 HB3 -0.00 0.00 0.18 -0.04 2.98 3.12 3ngjC1 TYR 78 HD2 -0.01 0.01 -0.02 -0.04 7.15 7.09 3ngjC1 TYR 78 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 3ngjC1 GLU 79 H 0.07 0.60 -0.09 -0.55 8.60 8.64 3ngjC1 GLU 79 HA -0.12 0.00 0.44 -0.75 4.29 3.86 3ngjC1 GLU 79 HB2 0.03 0.03 0.15 -0.04 2.09 2.26 3ngjC1 GLU 79 HB3 0.01 0.08 0.12 -0.04 1.99 2.15 3ngjC1 GLU 79 HG2 -0.03 0.04 -0.04 -0.04 2.34 2.27 3ngjC1 GLU 79 HG3 -0.03 -0.00 0.09 -0.04 2.34 2.36 3ngjC1 THR 80 H -0.02 0.50 -0.29 -0.55 8.28 7.92 3ngjC1 THR 80 HA -0.04 -0.04 0.42 -0.75 4.39 3.97 3ngjC1 THR 80 HB -0.01 0.16 0.11 -0.04 4.32 4.55 3ngjC1 THR 80 HG23 -0.01 0.06 -0.31 -0.04 1.22 0.93 3ngjC1 LYS 81 H -0.07 0.53 -0.07 -0.55 8.42 8.25 3ngjC1 LYS 81 HA -0.05 0.17 0.37 -0.75 4.32 4.06 3ngjC1 VAL 82 H -0.30 0.56 -0.14 -0.55 8.24 7.81 3ngjC1 VAL 82 HA -0.16 0.02 0.40 -0.75 4.13 3.63 3ngjC1 VAL 82 HB -0.26 0.06 0.15 -0.04 2.12 2.03 3ngjC1 VAL 82 HG13 -0.12 -0.02 -0.10 -0.04 0.97 0.69 3ngjC1 VAL 82 HG23 -0.64 0.03 0.03 -0.04 0.95 0.33 3ngjC1 ALA 83 H -0.10 0.56 -0.12 -0.55 8.40 8.19 3ngjC1 ALA 83 HA -0.05 -0.03 0.39 -0.75 4.34 3.89 3ngjC1 ALA 83 HB3 -0.04 -0.00 0.08 -0.04 1.41 1.40 3ngjC1 VAL 84 H -0.05 0.71 -0.15 -0.55 8.24 8.20 3ngjC1 VAL 84 HA -0.02 0.10 0.44 -0.75 4.13 3.90 3ngjC1 VAL 84 HB -0.03 0.08 0.11 -0.04 2.12 2.24 3ngjC1 VAL 84 HG13 -0.01 0.02 -0.04 -0.04 0.97 0.90 3ngjC1 VAL 84 HG23 -0.02 0.06 -0.03 -0.04 0.95 0.93 3ngjC1 GLU 85 H -0.05 0.59 -0.07 -0.55 8.60 8.52 3ngjC1 GLU 85 HA -0.02 0.01 0.48 -0.75 4.29 4.00 3ngjC1 GLU 85 HB2 -0.06 0.10 0.20 -0.04 2.09 2.29 3ngjC1 GLU 85 HB3 -0.03 -0.09 0.03 -0.04 1.99 1.86 3ngjC1 GLU 85 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.28 3ngjC1 GLU 85 HG3 -0.04 0.23 0.11 -0.04 2.34 2.60 3ngjC1 GLN 86 H -0.04 0.44 -0.30 -0.55 8.47 8.03 3ngjC1 GLN 86 HA -0.01 0.06 0.51 -0.75 4.36 4.17 3ngjC1 GLN 86 HB2 -0.03 0.06 0.08 -0.04 2.15 2.22 3ngjC1 GLN 86 HB3 -0.01 -0.14 0.09 -0.04 2.02 1.92 3ngjC1 GLN 86 HG2 -0.03 -0.04 -0.01 -0.04 2.40 2.28 3ngjC1 GLN 86 HG3 -0.05 0.24 0.04 -0.04 2.39 2.58 3ngjC1 GLN 86 HE21 -0.05 -0.06 -0.01 -0.04 6.97 6.81 3ngjC1 GLN 86 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 3ngjC1 GLY 87 H -0.01 0.38 -0.36 -0.55 8.43 7.89 3ngjC1 GLY 87 HA2 0.00 0.04 0.19 -0.51 4.01 3.73 3ngjC1 GLY 87 HA3 0.01 0.08 0.77 -0.51 4.01 4.35 3ngjC1 ALA 88 H -0.01 0.47 0.10 -0.55 8.40 8.42 3ngjC1 ALA 88 HA 0.00 -0.01 0.41 -0.75 4.34 3.99 3ngjC1 ALA 88 HB3 -0.01 -0.02 -0.18 -0.04 1.41 1.16 3ngjC1 GLU 89 H -0.00 0.58 0.43 -0.55 8.60 9.06 3ngjC1 GLU 89 HA 0.00 0.18 0.84 -0.75 4.29 4.55 3ngjC1 GLU 89 HB2 0.00 -0.10 0.16 -0.04 2.09 2.11 3ngjC1 GLU 89 HB3 0.01 -0.00 0.15 -0.04 1.99 2.10 3ngjC1 GLU 89 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3ngjC1 GLU 89 HG3 0.01 0.19 -0.13 -0.04 2.34 2.37 3ngjC1 GLU 90 H -0.01 0.39 0.31 -0.55 8.60 8.74 3ngjC1 GLU 90 HA -0.01 0.29 0.66 -0.75 4.29 4.48 3ngjC1 GLU 90 HB2 -0.04 -0.15 -0.04 -0.04 2.09 1.82 3ngjC1 GLU 90 HB3 -0.05 -0.00 -0.04 -0.04 1.99 1.86 3ngjC1 GLU 90 HG2 -0.01 0.18 -0.10 -0.04 2.34 2.37 3ngjC1 GLU 90 HG3 -0.02 -0.08 -0.45 -0.04 2.34 1.75 3ngjC1 VAL 91 H -0.01 0.77 0.28 -0.55 8.24 8.73 3ngjC1 VAL 91 HA -0.03 0.12 0.82 -0.75 4.13 4.28 3ngjC1 VAL 91 HB -0.01 -0.11 -0.14 -0.04 2.12 1.82 3ngjC1 VAL 91 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 3ngjC1 VAL 91 HG23 0.00 0.04 -0.09 -0.04 0.95 0.86 3ngjC1 ASP 92 H -0.03 0.46 0.19 -0.55 8.40 8.46 3ngjC1 ASP 92 HA 0.01 0.27 0.86 -0.75 4.63 5.01 3ngjC1 ASP 92 HB2 -0.07 0.01 0.15 -0.04 2.71 2.76 3ngjC1 ASP 92 HB3 0.01 -0.06 -0.08 -0.04 2.70 2.52 3ngjC1 MET 93 H 0.04 0.53 0.23 -0.55 8.47 8.72 3ngjC1 MET 93 HA 0.07 0.13 0.77 -0.75 4.52 4.74 3ngjC1 MET 93 HB2 0.04 0.06 -0.03 -0.04 2.15 2.19 3ngjC1 MET 93 HB3 0.04 -0.01 -0.01 -0.04 2.03 2.00 3ngjC1 MET 93 HG2 0.04 0.15 0.03 -0.04 2.63 2.82 3ngjC1 MET 93 HG3 0.05 -0.14 -0.16 -0.04 2.56 2.27 3ngjC1 MET 93 HE3 0.04 -0.03 -0.33 -0.04 2.10 1.73 3ngjC1 VAL 94 H 0.09 0.45 0.23 -0.55 8.24 8.46 3ngjC1 VAL 94 HA 0.07 0.15 0.97 -0.75 4.13 4.57 3ngjC1 VAL 94 HB 0.02 0.05 0.02 -0.04 2.12 2.17 3ngjC1 VAL 94 HG13 0.00 0.09 -0.20 -0.04 0.97 0.82 3ngjC1 VAL 94 HG23 0.08 -0.05 -0.17 -0.04 0.95 0.78 3ngjC1 ILE 95 H 0.04 0.47 0.15 -0.55 8.25 8.36 3ngjC1 ILE 95 HA 0.03 0.06 0.42 -0.75 4.18 3.94 3ngjC1 ILE 95 HB 0.03 -0.06 -0.03 -0.04 1.89 1.79 3ngjC1 ILE 95 HG12 0.05 0.16 0.10 -0.04 1.49 1.75 3ngjC1 ILE 95 HG13 0.04 -0.11 -0.27 -0.04 1.21 0.83 3ngjC1 ILE 95 HG23 0.05 0.04 -0.10 -0.04 0.93 0.88 3ngjC1 ILE 95 HD13 0.05 0.03 -0.08 -0.04 0.88 0.84 3ngjC1 ASN 96 H 0.01 0.11 0.14 -0.55 8.53 8.25 3ngjC1 ASN 96 HA -0.00 0.31 0.81 -0.75 4.76 5.12 3ngjC1 ASN 96 HB2 -0.00 0.13 0.19 -0.04 2.88 3.16 3ngjC1 ASN 96 HB3 -0.01 -0.10 0.23 -0.04 2.79 2.87 3ngjC1 ASN 96 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.89 3ngjC1 ASN 96 HD22 -0.01 0.09 0.03 -0.04 7.74 7.81 3ngjC1 ILE 97 H -0.01 0.38 0.06 -0.55 8.25 8.14 3ngjC1 ILE 97 HA -0.00 0.05 0.22 -0.75 4.18 3.70 3ngjC1 ILE 97 HB -0.02 0.01 0.09 -0.04 1.89 1.92 3ngjC1 ILE 97 HG12 0.05 0.03 -0.07 -0.04 1.49 1.46 3ngjC1 ILE 97 HG13 0.03 0.15 -0.03 -0.04 1.21 1.32 3ngjC1 ILE 97 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 3ngjC1 ILE 97 HD13 0.13 0.00 0.00 -0.04 0.88 0.97 3ngjC1 GLY 98 H -0.04 0.15 -0.12 -0.55 8.43 7.87 3ngjC1 GLY 98 HA2 -0.05 0.09 0.43 -0.51 4.01 3.97 3ngjC1 GLY 98 HA3 -0.04 0.08 0.23 -0.51 4.01 3.77 3ngjC1 MET 99 H -0.05 0.24 -0.39 -0.55 8.47 7.73 3ngjC1 MET 99 HA -0.08 0.06 0.41 -0.75 4.52 4.15 3ngjC1 MET 99 HB2 -0.06 0.19 0.10 -0.04 2.15 2.34 3ngjC1 MET 99 HB3 -0.08 0.04 -0.01 -0.04 2.03 1.93 3ngjC1 MET 99 HG2 -0.04 0.00 -0.01 -0.04 2.63 2.54 3ngjC1 MET 99 HG3 -0.03 -0.05 0.00 -0.04 2.56 2.43 3ngjC1 MET 99 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.04 3ngjC1 VAL 100 H -0.09 0.30 -0.17 -0.55 8.24 7.74 3ngjC1 VAL 100 HA -0.48 -0.02 0.32 -0.75 4.13 3.20 3ngjC1 VAL 100 HB -0.03 0.16 0.17 -0.04 2.12 2.37 3ngjC1 VAL 100 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.87 3ngjC1 VAL 100 HG23 0.01 0.02 -0.03 -0.04 0.95 0.91 3ngjC1 LYS 101 H -0.07 0.56 -0.06 -0.55 8.42 8.29 3ngjC1 LYS 101 HA -0.04 0.03 0.39 -0.75 4.32 3.95 3ngjC1 LYS 101 HB2 -0.05 0.05 0.09 -0.04 1.87 1.92 3ngjC1 LYS 101 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 3ngjC1 LYS 101 HG2 -0.03 0.11 0.01 -0.04 1.46 1.51 3ngjC1 LYS 101 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.36 3ngjC1 LYS 101 HD2 -0.00 -0.00 0.05 -0.04 1.69 1.69 3ngjC1 LYS 101 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.54 3ngjC1 LYS 101 HE2 0.03 -0.03 0.04 -0.04 2.99 2.99 3ngjC1 LYS 101 HE3 -0.00 -0.00 0.05 -0.04 2.99 3.00 3ngjC1 ALA 102 H -0.10 0.34 -0.38 -0.55 8.40 7.70 3ngjC1 ALA 102 HA -0.05 0.12 0.65 -0.75 4.34 4.30 3ngjC1 ALA 102 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.40 3ngjC1 LYS 103 H -0.19 0.41 -0.59 -0.55 8.42 7.50 3ngjC1 LYS 103 HA -0.46 0.04 0.30 -0.75 4.32 3.44 3ngjC1 LYS 103 HB2 -0.01 0.16 0.02 -0.04 1.87 2.00 3ngjC1 LYS 103 HB3 0.09 -0.09 0.23 -0.04 1.79 1.97 3ngjC1 LYS 103 HG2 0.11 -0.05 0.04 -0.04 1.46 1.53 3ngjC1 LYS 103 HG3 -0.01 0.12 -0.16 -0.04 1.46 1.37 3ngjC1 LYS 103 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.66 3ngjC1 LYS 103 HD3 0.02 0.04 -0.05 -0.04 1.68 1.65 3ngjC1 LYS 103 HE2 0.04 0.01 0.02 -0.04 2.99 3.02 3ngjC1 LYS 103 HE3 0.10 -0.02 0.05 -0.04 2.99 3.08 3ngjC1 LYS 104 H -0.25 0.57 -0.21 -0.55 8.42 7.98 3ngjC1 LYS 104 HA -0.04 0.16 0.74 -0.75 4.32 4.42 3ngjC1 LYS 104 HB2 -0.09 0.04 0.17 -0.04 1.87 1.94 3ngjC1 LYS 104 HB3 -0.04 -0.15 0.16 -0.04 1.79 1.72 3ngjC1 LYS 104 HG2 -0.03 0.02 -0.02 -0.04 1.46 1.39 3ngjC1 LYS 104 HG3 -0.06 0.20 -0.21 -0.04 1.46 1.35 3ngjC1 LYS 104 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.58 3ngjC1 LYS 104 HD3 -0.03 -0.06 0.01 -0.04 1.68 1.56 3ngjC1 LYS 104 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 3ngjC1 LYS 104 HE3 -0.03 0.08 0.00 -0.04 2.99 3.01 3ngjC1 TYR 105 H 0.08 0.43 -0.23 -0.55 8.29 8.02 3ngjC1 TYR 105 HA 0.01 0.04 0.40 -0.75 4.56 4.25 3ngjC1 TYR 105 HB2 0.01 0.07 0.04 -0.04 3.06 3.14 3ngjC1 TYR 105 HB3 0.01 0.05 -0.02 -0.04 2.98 2.98 3ngjC1 TYR 105 HD2 0.01 0.05 -0.06 -0.04 7.15 7.10 3ngjC1 TYR 105 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 3ngjC1 ASP 106 H 0.09 0.16 -0.09 -0.55 8.40 8.02 3ngjC1 ASP 106 HA 0.06 0.15 0.58 -0.75 4.63 4.66 3ngjC1 ASP 106 HB2 0.03 -0.02 0.05 -0.04 2.71 2.73 3ngjC1 ASP 106 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 3ngjC1 ASP 107 H 0.02 0.12 -0.38 -0.55 8.40 7.61 3ngjC1 ASP 107 HA 0.01 0.07 0.43 -0.75 4.63 4.38 3ngjC1 ASP 107 HB2 -0.02 0.21 0.14 -0.04 2.71 3.00 3ngjC1 ASP 107 HB3 -0.01 -0.04 0.01 -0.04 2.70 2.62 3ngjC1 VAL 108 H 0.01 0.39 -0.07 -0.55 8.24 8.02 3ngjC1 VAL 108 HA 0.02 -0.03 0.51 -0.75 4.13 3.88 3ngjC1 VAL 108 HB 0.12 0.14 0.13 -0.04 2.12 2.47 3ngjC1 VAL 108 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 3ngjC1 VAL 108 HG23 -0.05 0.04 -0.09 -0.04 0.95 0.82 3ngjC1 GLU 109 H 0.07 0.51 -0.21 -0.55 8.60 8.42 3ngjC1 GLU 109 HA 0.05 0.06 0.34 -0.75 4.29 3.98 3ngjC1 GLU 109 HB2 0.05 -0.00 0.13 -0.04 2.09 2.23 3ngjC1 GLU 109 HB3 0.04 0.08 0.16 -0.04 1.99 2.23 3ngjC1 GLU 109 HG2 0.03 -0.02 -0.19 -0.04 2.34 2.12 3ngjC1 GLU 109 HG3 0.03 0.12 0.04 -0.04 2.34 2.49 3ngjC1 LYS 110 H 0.03 0.51 -0.13 -0.55 8.42 8.27 3ngjC1 LYS 110 HA 0.02 0.06 0.43 -0.75 4.32 4.07 3ngjC1 LYS 110 HB2 0.02 0.05 0.21 -0.04 1.87 2.10 3ngjC1 LYS 110 HB3 0.01 -0.07 -0.00 -0.04 1.79 1.69 3ngjC1 LYS 110 HG2 0.02 -0.00 0.03 -0.04 1.46 1.47 3ngjC1 LYS 110 HG3 0.02 0.10 0.06 -0.04 1.46 1.60 3ngjC1 LYS 110 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3ngjC1 LYS 110 HD3 0.01 -0.05 -0.12 -0.04 1.68 1.49 3ngjC1 LYS 110 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 3ngjC1 LYS 110 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3ngjC1 ASP 111 H 0.02 0.55 -0.17 -0.55 8.40 8.25 3ngjC1 ASP 111 HA 0.02 -0.08 0.47 -0.75 4.63 4.29 3ngjC1 ASP 111 HB2 0.01 0.04 0.19 -0.04 2.71 2.91 3ngjC1 ASP 111 HB3 0.02 0.14 0.20 -0.04 2.70 3.02 3ngjC1 VAL 112 H 0.03 0.58 -0.09 -0.55 8.24 8.22 3ngjC1 VAL 112 HA 0.03 -0.03 0.42 -0.75 4.13 3.80 3ngjC1 VAL 112 HB 0.04 0.15 0.10 -0.04 2.12 2.37 3ngjC1 VAL 112 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.84 3ngjC1 VAL 112 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 3ngjC1 LYS 113 H 0.03 0.65 -0.09 -0.55 8.42 8.45 3ngjC1 LYS 113 HA 0.02 0.13 0.38 -0.75 4.32 4.10 3ngjC1 LYS 113 HB2 0.02 0.05 0.13 -0.04 1.87 2.03 3ngjC1 LYS 113 HB3 0.02 -0.00 0.16 -0.04 1.79 1.92 3ngjC1 LYS 113 HG2 0.02 -0.04 0.00 -0.04 1.46 1.39 3ngjC1 LYS 113 HG3 0.02 -0.06 -0.12 -0.04 1.46 1.25 3ngjC1 LYS 113 HD2 0.02 -0.09 0.12 -0.04 1.69 1.69 3ngjC1 LYS 113 HD3 0.02 0.21 0.15 -0.04 1.68 2.01 3ngjC1 LYS 113 HE2 0.01 0.05 0.01 -0.04 2.99 3.03 3ngjC1 LYS 113 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 3ngjC1 ALA 114 H 0.02 0.50 -0.26 -0.55 8.40 8.12 3ngjC1 ALA 114 HA 0.02 0.02 0.40 -0.75 4.34 4.03 3ngjC1 ALA 114 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3ngjC1 VAL 115 H 0.02 0.36 -0.22 -0.55 8.24 7.86 3ngjC1 VAL 115 HA 0.02 0.00 0.46 -0.75 4.13 3.86 3ngjC1 VAL 115 HB 0.03 0.14 0.09 -0.04 2.12 2.34 3ngjC1 VAL 115 HG13 0.02 -0.02 -0.20 -0.04 0.97 0.74 3ngjC1 VAL 115 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.79 3ngjC1 VAL 116 H 0.02 0.63 -0.02 -0.55 8.24 8.33 3ngjC1 VAL 116 HA 0.02 0.01 0.39 -0.75 4.13 3.79 3ngjC1 VAL 116 HB 0.02 0.04 0.11 -0.04 2.12 2.25 3ngjC1 VAL 116 HG13 0.02 0.05 -0.13 -0.04 0.97 0.87 3ngjC1 VAL 116 HG23 0.03 -0.00 -0.20 -0.04 0.95 0.73 3ngjC1 ASP 117 H 0.02 0.61 -0.19 -0.55 8.40 8.29 3ngjC1 ASP 117 HA 0.01 0.05 0.44 -0.75 4.63 4.38 3ngjC1 ASP 117 HB2 0.02 0.09 0.15 -0.04 2.71 2.93 3ngjC1 ASP 117 HB3 0.02 -0.08 -0.02 -0.04 2.70 2.57 3ngjC1 ALA 118 H 0.02 0.35 -0.21 -0.55 8.40 8.01 3ngjC1 ALA 118 HA 0.01 0.02 0.51 -0.75 4.34 4.13 3ngjC1 ALA 118 HB3 0.01 -0.03 0.13 -0.04 1.41 1.48 3ngjC1 SER 119 H 0.01 0.38 -0.40 -0.55 8.46 7.90 3ngjC1 SER 119 HA -0.00 -0.08 0.17 -0.75 4.49 3.82 3ngjC1 SER 119 HB2 0.01 -0.04 -0.19 -0.04 3.95 3.68 3ngjC1 SER 119 HB3 0.01 -0.08 -0.05 -0.04 3.93 3.77 3ngjC1 GLY 120 H 0.01 0.22 -0.38 -0.55 8.43 7.74 3ngjC1 GLY 120 HA2 0.01 0.01 0.29 -0.51 4.01 3.80 3ngjC1 GLY 120 HA3 0.00 -0.06 0.39 -0.51 4.01 3.83 3ngjC1 LYS 121 H 0.00 0.07 0.21 -0.55 8.42 8.14 3ngjC1 LYS 121 HA 0.01 0.02 0.31 -0.75 4.32 3.90 3ngjC1 ALA 122 H 0.00 0.41 -0.25 -0.55 8.40 8.02 3ngjC1 ALA 122 HA 0.01 0.15 0.54 -0.75 4.34 4.27 3ngjC1 ALA 122 HB3 -0.00 -0.00 -0.22 -0.04 1.41 1.15 3ngjC1 LEU 123 H 0.02 0.46 0.33 -0.55 8.37 8.62 3ngjC1 LEU 123 HA 0.04 0.12 0.64 -0.75 4.35 4.39 3ngjC1 LEU 123 HB2 0.05 0.09 0.15 -0.04 1.64 1.89 3ngjC1 LEU 123 HB3 0.03 -0.01 0.22 -0.04 1.64 1.83 3ngjC1 LEU 123 HG 0.13 -0.02 0.03 -0.04 1.64 1.74 3ngjC1 LEU 123 HD13 0.16 0.01 -0.04 -0.04 0.93 1.02 3ngjC1 LEU 123 HD23 0.06 -0.04 -0.43 -0.04 0.89 0.44 3ngjC1 THR 124 H 0.06 0.15 0.23 -0.55 8.28 8.17 3ngjC1 THR 124 HA 0.03 0.26 1.02 -0.75 4.39 4.94 3ngjC1 THR 124 HB 0.04 -0.07 0.16 -0.04 4.32 4.40 3ngjC1 THR 124 HG23 0.04 -0.03 -0.20 -0.04 1.22 0.99 3ngjC1 LYS 125 H 0.02 0.78 0.39 -0.55 8.42 9.06 3ngjC1 LYS 125 HA 0.14 0.25 0.86 -0.75 4.32 4.81 3ngjC1 LYS 125 HB2 -0.02 -0.10 -0.09 -0.04 1.87 1.62 3ngjC1 LYS 125 HB3 0.03 -0.05 -0.22 -0.04 1.79 1.51 3ngjC1 LYS 125 HG2 -0.11 0.08 -0.32 -0.04 1.46 1.07 3ngjC1 LYS 125 HG3 -0.11 0.03 -0.28 -0.04 1.46 1.06 3ngjC1 LYS 125 HD2 -0.21 -0.09 -0.24 -0.04 1.69 1.10 3ngjC1 LYS 125 HD3 -0.73 0.01 -0.24 -0.04 1.68 0.68 3ngjC1 LYS 125 HE2 -0.51 0.01 -0.22 -0.04 2.99 2.22 3ngjC1 LYS 125 HE3 -0.46 0.08 -0.23 -0.04 2.99 2.34 3ngjC1 VAL 126 H 0.09 0.53 0.08 -0.55 8.24 8.40 3ngjC1 VAL 126 HA 0.06 0.23 1.08 -0.75 4.13 4.74 3ngjC1 VAL 126 HB 0.06 -0.00 0.14 -0.04 2.12 2.28 3ngjC1 VAL 126 HG13 0.05 -0.02 -0.28 -0.04 0.97 0.69 3ngjC1 VAL 126 HG23 0.05 0.03 -0.16 -0.04 0.95 0.83 3ngjC1 ILE 127 H 0.07 0.93 0.21 -0.55 8.25 8.91 3ngjC1 ILE 127 HA 0.07 0.09 0.55 -0.75 4.18 4.14 3ngjC1 ILE 127 HB 0.10 0.05 0.06 -0.04 1.89 2.06 3ngjC1 ILE 127 HG12 0.10 -0.05 -0.25 -0.04 1.49 1.26 3ngjC1 ILE 127 HG13 0.09 0.05 -0.26 -0.04 1.21 1.05 3ngjC1 ILE 127 HG23 0.07 -0.05 -0.38 -0.04 0.93 0.53 3ngjC1 ILE 127 HD13 0.25 -0.01 -0.27 -0.04 0.88 0.81 3ngjC1 ILE 128 H 0.05 0.61 0.25 -0.55 8.25 8.61 3ngjC1 ILE 128 HA 0.05 0.15 0.72 -0.75 4.18 4.35 3ngjC1 ILE 128 HB 0.05 -0.02 0.03 -0.04 1.89 1.91 3ngjC1 ILE 128 HG12 0.04 0.13 0.04 -0.04 1.49 1.66 3ngjC1 ILE 128 HG13 0.03 -0.08 -0.29 -0.04 1.21 0.83 3ngjC1 ILE 128 HG23 0.05 0.04 -0.11 -0.04 0.93 0.87 3ngjC1 ILE 128 HD13 0.04 -0.00 -0.03 -0.04 0.88 0.85 3ngjC1 GLU 129 H 0.02 0.07 -0.15 -0.55 8.60 8.00 3ngjC1 GLU 129 HA -0.06 -0.10 0.52 -0.75 4.29 3.89 3ngjC1 GLU 129 HB2 0.02 0.04 -0.14 -0.04 2.09 1.96 3ngjC1 GLU 129 HB3 0.06 0.16 0.04 -0.04 1.99 2.21 3ngjC1 GLU 129 HG2 0.08 0.11 0.05 -0.04 2.34 2.54 3ngjC1 GLU 129 HG3 -0.36 -0.10 0.07 -0.04 2.34 1.91 3ngjC1 CYS 130 H -0.03 0.62 0.24 -0.55 8.50 8.79 3ngjC1 CYS 130 HA 0.00 0.09 0.23 -0.75 4.58 4.14 3ngjC1 CYS 130 HB2 -0.01 -0.01 0.12 -0.04 2.97 3.02 3ngjC1 CYS 130 HB3 0.03 0.02 -0.02 -0.04 2.97 2.96 3ngjC1 CYS 131 H -0.29 0.05 -0.21 -0.55 8.50 7.50 3ngjC1 CYS 131 HA -0.35 0.09 0.35 -0.75 4.58 3.92 3ngjC1 CYS 131 HB2 -0.84 0.00 0.10 -0.04 2.97 2.19 3ngjC1 CYS 131 HB3 -1.11 0.14 0.09 -0.04 2.97 2.05 3ngjC1 TYR 132 H -0.12 0.46 -0.32 -0.55 8.29 7.77 3ngjC1 TYR 132 HA -0.03 0.16 0.81 -0.75 4.56 4.74 3ngjC1 TYR 132 HB2 -0.03 0.13 0.08 -0.04 3.06 3.20 3ngjC1 TYR 132 HB3 -0.02 -0.03 0.15 -0.04 2.98 3.04 3ngjC1 TYR 132 HD2 -0.04 0.11 -0.03 -0.04 7.15 7.15 3ngjC1 TYR 132 HE2 -0.04 0.03 0.00 -0.04 6.85 6.80 3ngjC1 LEU 133 H 0.04 0.58 -0.07 -0.55 8.37 8.38 3ngjC1 LEU 133 HA 0.07 0.12 0.91 -0.75 4.35 4.69 3ngjC1 LEU 133 HB2 0.05 0.01 0.03 -0.04 1.64 1.68 3ngjC1 LEU 133 HB3 0.06 -0.05 -0.04 -0.04 1.64 1.58 3ngjC1 LEU 133 HG 0.06 0.18 -0.17 -0.04 1.64 1.68 3ngjC1 LEU 133 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.73 3ngjC1 LEU 133 HD23 0.07 -0.00 -0.14 -0.04 0.89 0.78 3ngjC1 THR 134 H 0.06 0.10 0.15 -0.55 8.28 8.03 3ngjC1 THR 134 HA 0.04 0.22 0.71 -0.75 4.39 4.62 3ngjC1 THR 134 HB 0.04 -0.02 0.17 -0.04 4.32 4.47 3ngjC1 THR 134 HG23 0.04 0.06 0.06 -0.04 1.22 1.33 3ngjC1 ASN 135 H 0.03 0.21 0.15 -0.55 8.53 8.38 3ngjC1 ASN 135 HA 0.03 0.12 0.46 -0.75 4.76 4.61 3ngjC1 ASN 135 HB2 0.02 -0.02 0.15 -0.04 2.88 2.99 3ngjC1 ASN 135 HB3 0.01 0.08 0.00 -0.04 2.79 2.84 3ngjC1 ASN 135 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 3ngjC1 ASN 135 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 3ngjC1 GLU 136 H 0.03 0.11 -0.08 -0.55 8.60 8.11 3ngjC1 GLU 136 HA 0.00 0.13 0.47 -0.75 4.29 4.14 3ngjC1 GLU 136 HB2 0.04 -0.05 0.07 -0.04 2.09 2.10 3ngjC1 GLU 136 HB3 0.02 0.07 -0.03 -0.04 1.99 2.00 3ngjC1 GLU 136 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 3ngjC1 GLU 136 HG3 0.01 -0.05 0.05 -0.04 2.34 2.32 3ngjC1 GLU 137 H 0.06 0.02 -0.35 -0.55 8.60 7.79 3ngjC1 GLU 137 HA 0.16 0.07 0.46 -0.75 4.29 4.23 3ngjC1 GLU 137 HB2 0.08 0.05 0.12 -0.04 2.09 2.30 3ngjC1 GLU 137 HB3 0.13 0.03 -0.03 -0.04 1.99 2.08 3ngjC1 GLU 137 HG2 0.19 0.09 -0.00 -0.04 2.34 2.58 3ngjC1 GLU 137 HG3 0.11 -0.07 0.01 -0.04 2.34 2.35 3ngjC1 LYS 138 H 0.05 0.55 -0.13 -0.55 8.42 8.33 3ngjC1 LYS 138 HA 0.05 0.00 0.39 -0.75 4.32 4.00 3ngjC1 LYS 138 HB2 0.03 0.12 0.11 -0.04 1.87 2.08 3ngjC1 LYS 138 HB3 0.03 -0.02 -0.05 -0.04 1.79 1.71 3ngjC1 LYS 138 HG2 0.04 -0.07 -0.03 -0.04 1.46 1.35 3ngjC1 LYS 138 HG3 0.04 0.15 -0.09 -0.04 1.46 1.53 3ngjC1 LYS 138 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.58 3ngjC1 LYS 138 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 3ngjC1 LYS 138 HE2 0.04 -0.07 -0.01 -0.04 2.99 2.90 3ngjC1 LYS 138 HE3 0.04 0.18 -0.34 -0.04 2.99 2.83 3ngjC1 VAL 139 H 0.01 0.45 -0.26 -0.55 8.24 7.89 3ngjC1 VAL 139 HA -0.01 0.07 0.32 -0.75 4.13 3.76 3ngjC1 VAL 139 HB -0.03 0.06 0.17 -0.04 2.12 2.28 3ngjC1 VAL 139 HG13 -0.03 0.00 -0.09 -0.04 0.97 0.81 3ngjC1 VAL 139 HG23 -0.00 0.05 0.01 -0.04 0.95 0.97 3ngjC1 GLU 140 H -0.08 0.50 -0.04 -0.55 8.60 8.43 3ngjC1 GLU 140 HA -0.17 0.06 0.38 -0.75 4.29 3.80 3ngjC1 GLU 140 HB2 -0.33 0.05 0.13 -0.04 2.09 1.89 3ngjC1 GLU 140 HB3 -0.53 0.02 0.13 -0.04 1.99 1.57 3ngjC1 GLU 140 HG2 -1.44 -0.02 0.00 -0.04 2.34 0.84 3ngjC1 GLU 140 HG3 -1.06 -0.05 -0.09 -0.04 2.34 1.10 3ngjC1 VAL 141 H 0.03 0.61 -0.21 -0.55 8.24 8.11 3ngjC1 VAL 141 HA 0.12 -0.04 0.34 -0.75 4.13 3.80 3ngjC1 VAL 141 HB 0.08 0.13 0.12 -0.04 2.12 2.40 3ngjC1 VAL 141 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 3ngjC1 VAL 141 HG23 0.21 0.01 0.01 -0.04 0.95 1.14 3ngjC1 CYS 142 H 0.02 0.57 -0.15 -0.55 8.50 8.39 3ngjC1 CYS 142 HA 0.03 -0.04 0.37 -0.75 4.58 4.18 3ngjC1 CYS 142 HB2 0.00 0.15 0.15 -0.04 2.97 3.23 3ngjC1 CYS 142 HB3 0.01 0.02 -0.02 -0.04 2.97 2.94 3ngjC1 LYS 143 H -0.02 0.51 -0.18 -0.55 8.42 8.17 3ngjC1 LYS 143 HA -0.01 0.07 0.39 -0.75 4.32 4.02 3ngjC1 LYS 143 HB2 -0.06 0.10 0.15 -0.04 1.87 2.02 3ngjC1 LYS 143 HB3 -0.04 -0.06 0.01 -0.04 1.79 1.67 3ngjC1 LYS 143 HG2 -0.03 0.05 0.02 -0.04 1.46 1.45 3ngjC1 LYS 143 HG3 -0.04 0.17 0.04 -0.04 1.46 1.59 3ngjC1 LYS 143 HD2 -0.08 -0.08 -0.06 -0.04 1.69 1.43 3ngjC1 LYS 143 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 3ngjC1 LYS 143 HE2 -0.03 0.06 -0.01 -0.04 2.99 2.97 3ngjC1 LYS 143 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.86 3ngjC1 ARG 144 H -0.00 0.48 -0.20 -0.55 8.46 8.19 3ngjC1 ARG 144 HA 0.02 0.03 0.42 -0.75 4.34 4.05 3ngjC1 ARG 144 HB2 0.07 0.10 0.09 -0.04 1.90 2.11 3ngjC1 ARG 144 HB3 0.06 -0.11 0.01 -0.04 1.80 1.72 3ngjC1 ARG 144 HG2 0.00 0.26 0.02 -0.04 1.67 1.91 3ngjC1 ARG 144 HG3 0.14 -0.06 0.00 -0.04 1.67 1.71 3ngjC1 ARG 144 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 3ngjC1 ARG 144 HD3 -0.01 0.02 -0.15 -0.04 3.22 3.04 3ngjC1 CYS 145 H 0.03 0.53 -0.14 -0.55 8.50 8.37 3ngjC1 CYS 145 HA 0.03 -0.04 0.47 -0.75 4.58 4.30 3ngjC1 CYS 145 HB2 0.03 0.19 0.12 -0.04 2.97 3.27 3ngjC1 CYS 145 HB3 0.04 0.01 -0.06 -0.04 2.97 2.92 3ngjC1 VAL 146 H 0.01 0.49 -0.18 -0.55 8.24 8.01 3ngjC1 VAL 146 HA 0.01 0.17 0.39 -0.75 4.13 3.93 3ngjC1 VAL 146 HB -0.00 0.08 0.13 -0.04 2.12 2.29 3ngjC1 VAL 146 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 3ngjC1 VAL 146 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.86 3ngjC1 ALA 147 H 0.01 0.43 -0.15 -0.55 8.40 8.14 3ngjC1 ALA 147 HA 0.01 0.04 0.37 -0.75 4.34 4.00 3ngjC1 ALA 147 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 3ngjC1 ALA 148 H 0.02 0.39 -0.32 -0.55 8.40 7.94 3ngjC1 ALA 148 HA 0.02 0.03 0.51 -0.75 4.34 4.14 3ngjC1 ALA 148 HB3 0.03 -0.03 0.04 -0.04 1.41 1.41 3ngjC1 GLY 149 H 0.01 0.32 -0.39 -0.55 8.43 7.83 3ngjC1 GLY 149 HA2 0.01 0.12 0.24 -0.51 4.01 3.87 3ngjC1 GLY 149 HA3 0.01 0.06 0.54 -0.51 4.01 4.11 3ngjC1 ALA 150 H 0.03 0.33 0.02 -0.55 8.40 8.23 3ngjC1 ALA 150 HA 0.04 0.02 0.55 -0.75 4.34 4.20 3ngjC1 ALA 150 HB3 0.05 -0.02 -0.04 -0.04 1.41 1.36 3ngjC1 GLU 151 H 0.07 0.13 0.35 -0.55 8.60 8.60 3ngjC1 GLU 151 HA 0.00 0.20 0.52 -0.75 4.29 4.26 3ngjC1 GLU 151 HB2 0.15 -0.05 0.18 -0.04 2.09 2.32 3ngjC1 GLU 151 HB3 0.09 -0.05 0.04 -0.04 1.99 2.03 3ngjC1 GLU 151 HG2 0.05 -0.02 0.07 -0.04 2.34 2.40 3ngjC1 GLU 151 HG3 0.02 0.09 0.06 -0.04 2.34 2.47 3ngjC1 TYR 152 H 0.17 0.40 0.15 -0.55 8.29 8.45 3ngjC1 TYR 152 HA 0.01 0.33 1.04 -0.75 4.56 5.19 3ngjC1 TYR 152 HB2 0.01 0.00 -0.01 -0.04 3.06 3.02 3ngjC1 TYR 152 HB3 0.02 -0.12 -0.23 -0.04 2.98 2.61 3ngjC1 TYR 152 HD2 0.01 -0.03 -0.34 -0.04 7.15 6.75 3ngjC1 TYR 152 HE2 0.01 0.02 -0.29 -0.04 6.85 6.54 3ngjC1 VAL 153 H 0.10 0.70 0.33 -0.55 8.24 8.81 3ngjC1 VAL 153 HA 0.09 0.13 0.84 -0.75 4.13 4.44 3ngjC1 VAL 153 HB 0.06 -0.07 0.08 -0.04 2.12 2.14 3ngjC1 VAL 153 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 3ngjC1 VAL 153 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 3ngjC1 LYS 154 H 0.07 0.59 0.28 -0.55 8.42 8.81 3ngjC1 LYS 154 HA 0.09 0.36 1.01 -0.75 4.32 5.02 3ngjC1 LYS 154 HB2 0.06 0.04 -0.42 -0.04 1.87 1.52 3ngjC1 LYS 154 HB3 0.07 -0.04 -0.37 -0.04 1.79 1.41 3ngjC1 LYS 154 HG2 0.06 -0.18 -0.23 -0.04 1.46 1.07 3ngjC1 LYS 154 HG3 0.04 0.06 -0.14 -0.04 1.46 1.38 3ngjC1 LYS 154 HD2 -0.02 0.05 -0.24 -0.04 1.69 1.44 3ngjC1 LYS 154 HD3 0.03 0.00 -0.28 -0.04 1.68 1.40 3ngjC1 LYS 154 HE2 0.10 0.11 -0.12 -0.04 2.99 3.04 3ngjC1 LYS 154 HE3 0.04 -0.09 -0.18 -0.04 2.99 2.72 3ngjC1 THR 155 H 0.05 0.56 0.35 -0.55 8.28 8.69 3ngjC1 THR 155 HA 0.04 0.09 0.26 -0.75 4.39 4.03 3ngjC1 THR 155 HB 0.03 -0.04 0.03 -0.04 4.32 4.29 3ngjC1 THR 155 HG23 0.04 0.07 0.03 -0.04 1.22 1.32 3ngjC1 SER 156 H 0.05 0.30 -0.12 -0.55 8.46 8.14 3ngjC1 SER 156 HA -0.01 0.05 0.94 -0.75 4.49 4.72 3ngjC1 SER 156 HB2 0.03 0.19 -0.14 -0.04 3.95 3.99 3ngjC1 SER 156 HB3 -0.03 -0.07 0.09 -0.04 3.93 3.88 3ngjC1 THR 157 H 0.01 0.11 0.16 -0.55 8.28 8.02 3ngjC1 THR 157 HA 0.33 0.25 0.62 -0.75 4.39 4.84 3ngjC1 THR 157 HB -0.29 0.07 0.04 -0.04 4.32 4.10 3ngjC1 THR 157 HG23 -0.12 0.09 0.02 -0.04 1.22 1.17 3ngjC1 GLY 158 H 0.06 0.04 -0.10 -0.55 8.43 7.88 3ngjC1 GLY 158 HA2 0.01 -0.02 0.18 -0.51 4.01 3.68 3ngjC1 GLY 158 HA3 0.07 0.15 0.57 -0.51 4.01 4.29 3ngjC1 PHE 159 H 0.21 -0.11 -0.26 -0.55 8.34 7.62 3ngjC1 PHE 159 HA -0.01 0.26 0.78 -0.75 4.62 4.90 3ngjC1 PHE 159 HB2 -0.17 -0.07 -0.06 -0.04 3.15 2.82 3ngjC1 PHE 159 HB3 -0.07 0.05 0.01 -0.04 3.06 3.02 3ngjC1 PHE 159 HD2 0.05 0.03 -0.19 -0.04 7.28 7.13 3ngjC1 PHE 159 HE2 0.20 -0.03 -0.10 -0.04 7.38 7.42 3ngjC1 PHE 159 HZ 0.15 0.04 -0.31 -0.04 7.32 7.15 3ngjC1 GLY 160 H -0.01 -0.22 -0.06 -0.55 8.43 7.60 3ngjC1 GLY 160 HA2 0.06 0.21 0.49 -0.51 4.01 4.27 3ngjC1 GLY 160 HA3 -0.27 -0.05 0.33 -0.51 4.01 3.51 3ngjC1 THR 161 H -0.25 0.11 0.11 -0.55 8.28 7.70 3ngjC1 THR 161 HA 0.01 0.13 0.35 -0.75 4.39 4.12 3ngjC1 THR 161 HB 0.06 0.04 0.03 -0.04 4.32 4.41 3ngjC1 THR 161 HG23 0.14 0.01 0.04 -0.04 1.22 1.37 3ngjC1 HIS 162 H -0.38 0.09 -0.07 -0.55 8.41 7.51 3ngjC1 HIS 162 HA -0.05 0.16 0.17 -0.75 4.63 4.16 3ngjC1 HIS 162 HB2 -0.04 -0.05 0.06 -0.04 3.26 3.19 3ngjC1 HIS 162 HB3 -0.03 0.17 -0.01 -0.04 3.20 3.28 3ngjC1 HIS 162 HD2 -0.04 0.36 -0.27 -0.04 6.97 6.98 3ngjC1 HIS 162 HE1 -0.02 0.08 -0.01 -0.04 7.75 7.76 3ngjC1 GLY 163 H 0.11 0.19 -0.09 -0.55 8.43 8.10 3ngjC1 GLY 163 HA2 -0.00 -0.03 0.72 -0.51 4.01 4.19 3ngjC1 GLY 163 HA3 0.03 0.03 0.36 -0.51 4.01 3.92 3ngjC1 ALA 164 H 0.03 0.43 0.13 -0.55 8.40 8.45 3ngjC1 ALA 164 HA 0.04 -0.05 0.29 -0.75 4.34 3.86 3ngjC1 ALA 164 HB3 0.01 -0.03 0.01 -0.04 1.41 1.35 3ngjC1 THR 165 H 0.04 0.10 0.22 -0.55 8.28 8.09 3ngjC1 THR 165 HA -0.02 0.31 0.73 -0.75 4.39 4.66 3ngjC1 THR 165 HB -0.03 0.05 0.13 -0.04 4.32 4.43 3ngjC1 THR 165 HG23 -0.04 0.07 -0.09 -0.04 1.22 1.12 3ngjC1 PRO 166 HA -0.01 0.13 0.40 -0.51 4.44 4.44 3ngjC1 PRO 166 HB2 -0.02 0.04 -0.00 -0.04 2.28 2.26 3ngjC1 PRO 166 HB3 -0.03 0.22 0.02 -0.04 2.02 2.19 3ngjC1 PRO 166 HG2 -0.03 0.08 0.05 -0.04 2.03 2.09 3ngjC1 PRO 166 HG3 -0.03 0.06 -0.03 -0.04 2.03 1.98 3ngjC1 PRO 166 HD2 -0.03 0.09 0.20 -0.04 3.68 3.90 3ngjC1 PRO 166 HD3 -0.03 0.20 0.14 -0.04 3.65 3.92 3ngjC1 GLU 167 H -0.01 0.11 -0.18 -0.55 8.60 7.97 3ngjC1 GLU 167 HA -0.00 0.16 0.43 -0.75 4.29 4.13 3ngjC1 GLU 167 HB2 -0.00 -0.06 0.03 -0.04 2.09 2.02 3ngjC1 GLU 167 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 3ngjC1 GLU 167 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 3ngjC1 GLU 167 HG3 -0.01 0.07 0.01 -0.04 2.34 2.37 3ngjC1 ASP 168 H 0.01 0.04 -0.23 -0.55 8.40 7.68 3ngjC1 ASP 168 HA 0.02 0.09 0.52 -0.75 4.63 4.50 3ngjC1 ASP 168 HB2 0.03 -0.05 0.18 -0.04 2.71 2.83 3ngjC1 ASP 168 HB3 0.03 0.01 0.00 -0.04 2.70 2.70 3ngjC1 VAL 169 H 0.01 0.44 -0.15 -0.55 8.24 7.99 3ngjC1 VAL 169 HA 0.02 -0.03 0.32 -0.75 4.13 3.69 3ngjC1 VAL 169 HB 0.00 0.14 0.15 -0.04 2.12 2.37 3ngjC1 VAL 169 HG13 0.02 0.12 -0.35 -0.04 0.97 0.71 3ngjC1 VAL 169 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.87 3ngjC1 LYS 170 H 0.00 0.40 -0.11 -0.55 8.42 8.15 3ngjC1 LYS 170 HA 0.00 0.33 0.48 -0.75 4.32 4.38 3ngjC1 LYS 170 HB2 -0.00 0.05 0.20 -0.04 1.87 2.07 3ngjC1 LYS 170 HB3 -0.00 -0.03 0.18 -0.04 1.79 1.90 3ngjC1 LYS 170 HG2 -0.00 -0.05 -0.19 -0.04 1.46 1.18 3ngjC1 LYS 170 HG3 -0.00 0.07 0.07 -0.04 1.46 1.56 3ngjC1 LYS 170 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3ngjC1 LYS 170 HD3 -0.00 -0.06 0.00 -0.04 1.68 1.58 3ngjC1 LYS 170 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 3ngjC1 LYS 170 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3ngjC1 LEU 171 H 0.01 0.47 -0.13 -0.55 8.37 8.18 3ngjC1 LEU 171 HA 0.00 0.03 0.49 -0.75 4.35 4.13 3ngjC1 LEU 171 HB2 0.01 0.03 0.15 -0.04 1.64 1.79 3ngjC1 LEU 171 HB3 0.01 0.03 0.15 -0.04 1.64 1.79 3ngjC1 LEU 171 HG 0.01 0.00 -0.19 -0.04 1.64 1.42 3ngjC1 LEU 171 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 3ngjC1 LEU 171 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 3ngjC1 MET 172 H 0.01 0.57 -0.17 -0.55 8.47 8.34 3ngjC1 MET 172 HA 0.01 -0.00 0.42 -0.75 4.52 4.19 3ngjC1 MET 172 HB2 0.02 0.13 0.10 -0.04 2.15 2.36 3ngjC1 MET 172 HB3 0.02 -0.03 -0.06 -0.04 2.03 1.92 3ngjC1 MET 172 HG2 0.03 -0.04 -0.05 -0.04 2.63 2.53 3ngjC1 MET 172 HG3 0.02 0.08 0.04 -0.04 2.56 2.66 3ngjC1 MET 172 HE3 0.05 0.03 -0.31 -0.04 2.10 1.82 3ngjC1 LYS 173 H 0.01 0.63 -0.06 -0.55 8.42 8.45 3ngjC1 LYS 173 HA -0.00 0.06 0.48 -0.75 4.32 4.10 3ngjC1 LYS 173 HB2 0.01 0.00 0.15 -0.04 1.87 1.98 3ngjC1 LYS 173 HB3 0.00 0.08 0.17 -0.04 1.79 2.00 3ngjC1 LYS 173 HG2 0.00 -0.02 0.08 -0.04 1.46 1.48 3ngjC1 LYS 173 HG3 -0.01 -0.07 -0.05 -0.04 1.46 1.30 3ngjC1 LYS 173 HD2 -0.02 0.02 0.15 -0.04 1.69 1.80 3ngjC1 LYS 173 HD3 -0.01 -0.04 0.11 -0.04 1.68 1.70 3ngjC1 LYS 173 HE2 -0.01 -0.02 0.07 -0.04 2.99 2.98 3ngjC1 LYS 173 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.83 3ngjC1 ASP 174 H 0.00 0.64 -0.09 -0.55 8.40 8.39 3ngjC1 ASP 174 HA -0.00 0.02 0.47 -0.75 4.63 4.36 3ngjC1 ASP 174 HB2 -0.00 0.06 0.17 -0.04 2.71 2.90 3ngjC1 ASP 174 HB3 -0.00 -0.08 0.02 -0.04 2.70 2.60 3ngjC1 THR 175 H -0.00 0.31 -0.43 -0.55 8.28 7.61 3ngjC1 THR 175 HA -0.01 0.01 0.44 -0.75 4.39 4.08 3ngjC1 THR 175 HB -0.00 0.10 0.18 -0.04 4.32 4.56 3ngjC1 THR 175 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 3ngjC1 VAL 176 H -0.01 0.55 0.04 -0.55 8.24 8.27 3ngjC1 VAL 176 HA -0.01 0.08 0.53 -0.75 4.13 3.98 3ngjC1 VAL 176 HB -0.02 -0.08 -0.04 -0.04 2.12 1.94 3ngjC1 VAL 176 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.82 3ngjC1 VAL 176 HG23 -0.02 0.11 -0.15 -0.04 0.95 0.85 3ngjC1 GLY 177 H -0.01 0.53 -0.16 -0.55 8.43 8.24 3ngjC1 GLY 177 HA2 -0.01 0.07 0.33 -0.51 4.01 3.89 3ngjC1 GLY 177 HA3 -0.01 -0.08 0.40 -0.51 4.01 3.81 3ngjC1 ASP 178 H -0.02 0.07 0.21 -0.55 8.40 8.11 3ngjC1 ASP 178 HA -0.04 0.24 0.80 -0.75 4.63 4.88 3ngjC1 ASP 178 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.72 3ngjC1 ASP 178 HB3 -0.03 0.01 0.16 -0.04 2.70 2.80 3ngjC1 LYS 179 H -0.03 0.47 0.00 -0.55 8.42 8.31 3ngjC1 LYS 179 HA -0.03 0.03 0.58 -0.75 4.32 4.15 3ngjC1 ALA 180 H -0.05 0.30 -0.27 -0.55 8.40 7.83 3ngjC1 ALA 180 HA -0.10 0.23 0.51 -0.75 4.34 4.22 3ngjC1 ALA 180 HB3 -0.04 -0.02 -0.18 -0.04 1.41 1.12 3ngjC1 LEU 181 H -0.36 0.62 0.36 -0.55 8.37 8.45 3ngjC1 LEU 181 HA -0.21 0.24 0.94 -0.75 4.35 4.56 3ngjC1 LEU 181 HB2 -1.76 -0.02 0.05 -0.04 1.64 -0.14 3ngjC1 LEU 181 HB3 -0.54 -0.08 0.11 -0.04 1.64 1.09 3ngjC1 LEU 181 HG -0.33 0.07 -0.06 -0.04 1.64 1.28 3ngjC1 LEU 181 HD13 -0.22 -0.01 -0.02 -0.04 0.93 0.64 3ngjC1 LEU 181 HD23 -0.14 0.04 -0.08 -0.04 0.89 0.67 3ngjC1 VAL 182 H -0.05 0.25 0.25 -0.55 8.24 8.14 3ngjC1 VAL 182 HA 0.12 0.30 1.00 -0.75 4.13 4.79 3ngjC1 VAL 182 HB 0.04 0.15 0.03 -0.04 2.12 2.30 3ngjC1 VAL 182 HG13 0.06 -0.05 -0.23 -0.04 0.97 0.72 3ngjC1 VAL 182 HG23 0.01 0.02 -0.22 -0.04 0.95 0.72 3ngjC1 LYS 183 H 0.23 0.71 0.38 -0.55 8.42 9.18 3ngjC1 LYS 183 HA 0.16 0.29 1.00 -0.75 4.32 5.01 3ngjC1 LYS 183 HB2 -0.06 0.08 -0.12 -0.04 1.87 1.74 3ngjC1 LYS 183 HB3 0.05 -0.09 -0.01 -0.04 1.79 1.70 3ngjC1 LYS 183 HG2 0.01 -0.17 -0.50 -0.04 1.46 0.76 3ngjC1 LYS 183 HG3 0.01 0.10 -0.41 -0.04 1.46 1.11 3ngjC1 LYS 183 HD2 -0.18 0.10 -0.26 -0.04 1.69 1.31 3ngjC1 LYS 183 HD3 -0.12 -0.02 -0.24 -0.04 1.68 1.25 3ngjC1 LYS 183 HE2 -0.02 -0.11 -0.24 -0.04 2.99 2.57 3ngjC1 LYS 183 HE3 -0.04 0.04 -0.33 -0.04 2.99 2.62 3ngjC1 ALA 184 H 0.07 0.68 0.31 -0.55 8.40 8.91 3ngjC1 ALA 184 HA 0.04 -0.03 0.85 -0.75 4.34 4.45 3ngjC1 ALA 184 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 3ngjC1 ALA 185 H 0.03 0.18 0.24 -0.55 8.40 8.30 3ngjC1 ALA 185 HA 0.01 0.28 0.91 -0.75 4.34 4.79 3ngjC1 ALA 185 HB3 0.04 0.04 -0.16 -0.04 1.41 1.28 3ngjC1 GLY 186 H 0.01 0.30 0.07 -0.55 8.43 8.27 3ngjC1 GLY 186 HA2 0.00 0.05 0.39 -0.51 4.01 3.94 3ngjC1 GLY 186 HA3 0.02 0.03 0.59 -0.51 4.01 4.14 3ngjC1 GLY 187 H -0.02 0.17 0.12 -0.55 8.43 8.16 3ngjC1 GLY 187 HA2 -0.02 0.07 0.29 -0.51 4.01 3.85 3ngjC1 GLY 187 HA3 -0.01 0.13 0.36 -0.51 4.01 3.98 3ngjC1 ILE 188 H -0.01 0.02 -0.34 -0.55 8.25 7.37 3ngjC1 ILE 188 HA -0.02 0.11 0.64 -0.75 4.18 4.15 3ngjC1 ILE 188 HB -0.02 0.05 0.07 -0.04 1.89 1.94 3ngjC1 ILE 188 HG12 -0.02 0.07 -0.22 -0.04 1.49 1.28 3ngjC1 ILE 188 HG13 -0.01 -0.01 -0.37 -0.04 1.21 0.78 3ngjC1 ILE 188 HG23 -0.04 -0.00 -0.28 -0.04 0.93 0.57 3ngjC1 ILE 188 HD13 -0.01 0.02 -0.23 -0.04 0.88 0.61 3ngjC1 ARG 189 H -0.01 0.18 0.16 -0.55 8.46 8.23 3ngjC1 ARG 189 HA -0.01 0.11 0.74 -0.75 4.34 4.43 3ngjC1 ARG 189 HB2 -0.00 0.03 0.02 -0.04 1.90 1.91 3ngjC1 ARG 189 HB3 -0.00 0.03 0.03 -0.04 1.80 1.82 3ngjC1 ARG 189 HG2 -0.01 -0.04 -0.17 -0.04 1.67 1.41 3ngjC1 ARG 189 HG3 -0.01 0.04 -0.39 -0.04 1.67 1.26 3ngjC1 ARG 189 HD2 -0.01 0.06 -0.01 -0.04 3.22 3.22 3ngjC1 ARG 189 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 3ngjC1 THR 190 H 0.00 0.02 0.11 -0.55 8.28 7.86 3ngjC1 THR 190 HA 0.06 0.34 0.90 -0.75 4.39 4.93 3ngjC1 THR 190 HB 0.10 0.06 0.10 -0.04 4.32 4.53 3ngjC1 THR 190 HG23 0.03 0.04 -0.15 -0.04 1.22 1.10 3ngjC1 PHE 191 H 0.22 0.32 0.13 -0.55 8.34 8.46 3ngjC1 PHE 191 HA -0.02 0.10 0.45 -0.75 4.62 4.40 3ngjC1 PHE 191 HB2 0.03 0.26 -0.02 -0.04 3.15 3.39 3ngjC1 PHE 191 HB3 0.10 0.04 0.04 -0.04 3.06 3.20 3ngjC1 PHE 191 HD2 -0.11 0.03 -0.11 -0.04 7.28 7.05 3ngjC1 PHE 191 HE2 -0.23 0.09 -0.03 -0.04 7.38 7.17 3ngjC1 PHE 191 HZ -0.11 0.04 0.01 -0.04 7.32 7.22 3ngjC1 ASP 192 H 0.18 0.14 -0.12 -0.55 8.40 8.06 3ngjC1 ASP 192 HA -0.26 0.14 0.40 -0.75 4.63 4.16 3ngjC1 ASP 192 HB2 0.08 -0.06 0.06 -0.04 2.71 2.74 3ngjC1 ASP 192 HB3 0.00 0.05 -0.04 -0.04 2.70 2.66 3ngjC1 ASP 193 H -0.03 0.00 -0.31 -0.55 8.40 7.52 3ngjC1 ASP 193 HA -0.06 0.10 0.41 -0.75 4.63 4.33 3ngjC1 ASP 193 HB2 -0.03 -0.00 0.16 -0.04 2.71 2.80 3ngjC1 ASP 193 HB3 -0.04 0.05 0.02 -0.04 2.70 2.69 3ngjC1 ALA 194 H -0.12 0.50 -0.20 -0.55 8.40 8.03 3ngjC1 ALA 194 HA -0.11 -0.02 0.23 -0.75 4.34 3.69 3ngjC1 ALA 194 HB3 -0.15 0.04 -0.02 -0.04 1.41 1.24 3ngjC1 MET 195 H -0.41 0.54 -0.16 -0.55 8.47 7.89 3ngjC1 MET 195 HA -0.31 0.05 0.43 -0.75 4.52 3.93 3ngjC1 MET 195 HB2 -0.48 0.03 0.12 -0.04 2.15 1.77 3ngjC1 MET 195 HB3 -0.31 -0.00 0.02 -0.04 2.03 1.70 3ngjC1 MET 195 HG2 -1.45 0.13 0.02 -0.04 2.63 1.29 3ngjC1 MET 195 HG3 -0.97 0.00 -0.01 -0.04 2.56 1.54 3ngjC1 MET 195 HE3 -0.15 -0.00 0.01 -0.04 2.10 1.92 3ngjC1 LYS 196 H -0.16 0.50 -0.19 -0.55 8.42 8.01 3ngjC1 LYS 196 HA -0.09 0.05 0.40 -0.75 4.32 3.93 3ngjC1 LYS 196 HB2 -0.08 0.14 0.16 -0.04 1.87 2.05 3ngjC1 LYS 196 HB3 -0.05 -0.09 -0.03 -0.04 1.79 1.57 3ngjC1 LYS 196 HG2 -0.05 -0.02 0.04 -0.04 1.46 1.38 3ngjC1 LYS 196 HG3 -0.08 0.05 0.05 -0.04 1.46 1.44 3ngjC1 LYS 196 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.52 3ngjC1 LYS 196 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.55 3ngjC1 LYS 196 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 3ngjC1 LYS 196 HE3 -0.03 0.00 -0.06 -0.04 2.99 2.86 3ngjC1 MET 197 H -0.09 0.39 -0.29 -0.55 8.47 7.92 3ngjC1 MET 197 HA -0.03 -0.01 0.48 -0.75 4.52 4.21 3ngjC1 MET 197 HB2 -0.06 0.19 0.11 -0.04 2.15 2.35 3ngjC1 MET 197 HB3 -0.01 -0.09 -0.01 -0.04 2.03 1.88 3ngjC1 MET 197 HG2 -0.05 0.33 0.00 -0.04 2.63 2.87 3ngjC1 MET 197 HG3 -0.02 -0.09 -0.11 -0.04 2.56 2.29 3ngjC1 MET 197 HE3 -0.02 0.02 -0.21 -0.04 2.10 1.84 3ngjC1 ILE 198 H -0.13 0.57 0.02 -0.55 8.25 8.16 3ngjC1 ILE 198 HA -0.01 0.20 0.49 -0.75 4.18 4.10 3ngjC1 ILE 198 HB -0.24 -0.03 0.15 -0.04 1.89 1.74 3ngjC1 ILE 198 HG12 -0.36 0.13 -0.06 -0.04 1.49 1.16 3ngjC1 ILE 198 HG13 -0.22 -0.02 0.01 -0.04 1.21 0.93 3ngjC1 ILE 198 HG23 -0.17 0.02 -0.10 -0.04 0.93 0.65 3ngjC1 ILE 198 HD13 -0.79 -0.03 -0.13 -0.04 0.88 -0.12 3ngjC1 ASN 199 H -0.09 0.74 -0.10 -0.55 8.53 8.52 3ngjC1 ASN 199 HA -0.03 0.07 0.37 -0.75 4.76 4.41 3ngjC1 ASN 199 HB2 -0.07 0.06 0.08 -0.04 2.88 2.92 3ngjC1 ASN 199 HB3 -0.04 -0.05 0.04 -0.04 2.79 2.70 3ngjC1 ASN 199 HD21 -0.09 -0.06 -0.03 -0.04 7.03 6.81 3ngjC1 ASN 199 HD22 -0.08 -0.05 -0.09 -0.04 7.74 7.48 3ngjC1 ASN 200 H -0.03 0.26 -0.53 -0.55 8.53 7.68 3ngjC1 ASN 200 HA -0.01 0.15 0.83 -0.75 4.76 4.98 3ngjC1 ASN 200 HB2 -0.02 0.09 0.22 -0.04 2.88 3.13 3ngjC1 ASN 200 HB3 -0.01 -0.12 0.19 -0.04 2.79 2.81 3ngjC1 ASN 200 HD21 -0.03 -0.12 -0.02 -0.04 7.03 6.82 3ngjC1 ASN 200 HD22 -0.03 0.61 0.15 -0.04 7.74 8.43 3ngjC1 GLY 201 H 0.01 0.45 -0.24 -0.55 8.43 8.11 3ngjC1 GLY 201 HA2 0.02 0.04 0.22 -0.51 4.01 3.77 3ngjC1 GLY 201 HA3 0.01 0.15 0.90 -0.51 4.01 4.56 3ngjC1 ALA 202 H 0.03 0.35 0.10 -0.55 8.40 8.34 3ngjC1 ALA 202 HA 0.09 0.11 0.52 -0.75 4.34 4.30 3ngjC1 ALA 202 HB3 0.06 -0.04 -0.12 -0.04 1.41 1.28 3ngjC1 SER 203 H 0.15 0.52 0.45 -0.55 8.46 9.04 3ngjC1 SER 203 HA 0.19 0.16 0.83 -0.75 4.49 4.91 3ngjC1 SER 203 HB2 0.07 -0.07 0.12 -0.04 3.95 4.03 3ngjC1 SER 203 HB3 0.03 0.02 0.13 -0.04 3.93 4.07 3ngjC1 ARG 204 H 0.23 0.23 0.25 -0.55 8.46 8.62 3ngjC1 ARG 204 HA 0.17 0.33 0.77 -0.75 4.34 4.86 3ngjC1 ARG 204 HB2 0.13 0.06 -0.31 -0.04 1.90 1.74 3ngjC1 ARG 204 HB3 0.01 -0.20 -0.08 -0.04 1.80 1.49 3ngjC1 ARG 204 HG2 -0.16 -0.12 -0.18 -0.04 1.67 1.17 3ngjC1 ARG 204 HG3 -0.01 -0.01 -0.05 -0.04 1.67 1.56 3ngjC1 ARG 204 HD2 -0.02 -0.09 -0.27 -0.04 3.22 2.81 3ngjC1 ARG 204 HD3 0.02 0.19 0.07 -0.04 3.22 3.47 3ngjC1 ILE 205 H 0.08 0.92 0.31 -0.55 8.25 9.02 3ngjC1 ILE 205 HA 0.03 0.20 0.96 -0.75 4.18 4.62 3ngjC1 ILE 205 HB 0.03 0.05 -0.07 -0.04 1.89 1.86 3ngjC1 ILE 205 HG12 0.07 0.06 -0.34 -0.04 1.49 1.23 3ngjC1 ILE 205 HG13 -0.06 -0.04 -0.13 -0.04 1.21 0.95 3ngjC1 ILE 205 HG23 -0.03 -0.05 -0.30 -0.04 0.93 0.52 3ngjC1 ILE 205 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.81 3ngjC1 GLY 206 H 0.00 0.65 0.34 -0.55 8.43 8.88 3ngjC1 GLY 206 HA2 -0.04 0.29 0.96 -0.51 4.01 4.71 3ngjC1 GLY 206 HA3 -0.01 -0.07 0.34 -0.51 4.01 3.76 3ngjC1 ALA 207 H -0.06 0.75 0.32 -0.55 8.40 8.87 3ngjC1 ALA 207 HA -0.03 -0.03 0.63 -0.75 4.34 4.15 3ngjC1 ALA 207 HB3 -0.05 0.01 -0.13 -0.04 1.41 1.20 3ngjC1 SER 208 H -0.03 0.12 0.22 -0.55 8.46 8.22 3ngjC1 SER 208 HA -0.07 0.21 1.02 -0.75 4.49 4.90 3ngjC1 SER 208 HB2 -0.06 0.05 0.19 -0.04 3.95 4.09 3ngjC1 SER 208 HB3 -0.06 0.07 0.18 -0.04 3.93 4.08 3ngjC1 ALA 209 H -0.02 0.09 0.09 -0.55 8.40 8.01 3ngjC1 ALA 209 HA 0.01 0.17 0.54 -0.75 4.34 4.32 3ngjC1 ALA 209 HB3 -0.01 0.04 0.15 -0.04 1.41 1.56 3ngjC1 GLY 210 H -0.04 0.25 -0.59 -0.55 8.43 7.51 3ngjC1 GLY 210 HA2 -0.11 0.04 0.12 -0.51 4.01 3.55 3ngjC1 GLY 210 HA3 -0.44 0.16 0.14 -0.51 4.01 3.36 3ngjC1 ILE 211 H -0.01 0.13 -0.22 -0.55 8.25 7.60 3ngjC1 ILE 211 HA -0.20 0.16 0.53 -0.75 4.18 3.92 3ngjC1 ILE 211 HB -0.07 -0.05 0.06 -0.04 1.89 1.79 3ngjC1 ILE 211 HG12 -1.02 0.10 -0.00 -0.04 1.49 0.52 3ngjC1 ILE 211 HG13 -0.12 -0.08 -0.01 -0.04 1.21 0.96 3ngjC1 ILE 211 HG23 -0.21 0.02 -0.11 -0.04 0.93 0.59 3ngjC1 ILE 211 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.82 3ngjC1 ALA 212 H -0.02 0.11 -0.14 -0.55 8.40 7.80 3ngjC1 ALA 212 HA -0.01 0.09 0.43 -0.75 4.34 4.10 3ngjC1 ALA 212 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 3ngjC1 ILE 213 H 0.02 0.50 -0.24 -0.55 8.25 7.98 3ngjC1 ILE 213 HA 0.11 -0.15 0.38 -0.75 4.18 3.76 3ngjC1 ILE 213 HB 0.02 0.10 -0.05 -0.04 1.89 1.92 3ngjC1 ILE 213 HG12 0.03 -0.19 -0.67 -0.04 1.49 0.62 3ngjC1 ILE 213 HG13 0.02 0.17 -0.31 -0.04 1.21 1.04 3ngjC1 ILE 213 HG23 0.09 -0.01 -0.31 -0.04 0.93 0.66 3ngjC1 ILE 213 HD13 -0.03 -0.01 -0.45 -0.04 0.88 0.35 3ngjC1 LEU 214 H 0.06 0.61 -0.16 -0.55 8.37 8.33 3ngjC1 LEU 214 HA 0.09 0.01 0.41 -0.75 4.35 4.11 3ngjC1 LEU 214 HB2 0.01 0.14 0.17 -0.04 1.64 1.92 3ngjC1 LEU 214 HB3 0.06 -0.05 0.00 -0.04 1.64 1.61 3ngjC1 LEU 214 HG 0.22 0.12 0.03 -0.04 1.64 1.97 3ngjC1 LEU 214 HD13 0.08 0.00 -0.01 -0.04 0.93 0.97 3ngjC1 LEU 214 HD23 0.16 -0.03 -0.06 -0.04 0.89 0.92 3ngjC1 ASN 215 H 0.01 0.37 -0.27 -0.55 8.53 8.09 3ngjC1 ASN 215 HA -0.01 0.06 0.40 -0.75 4.76 4.45 3ngjC1 ASN 215 HB2 -0.01 0.07 0.10 -0.04 2.88 3.00 3ngjC1 ASN 215 HB3 -0.00 0.02 0.03 -0.04 2.79 2.79 3ngjC1 ASN 215 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 3ngjC1 ASN 215 HD22 -0.01 -0.03 -0.04 -0.04 7.74 7.63 3ngjC1 GLY 216 H 0.02 0.26 -0.60 -0.55 8.43 7.57 3ngjC1 GLY 216 HA2 -0.01 0.12 0.56 -0.51 4.01 4.16 3ngjC1 GLY 216 HA3 0.07 -0.17 0.34 -0.51 4.01 3.75 3ngjC1 ILE 217 H -0.21 0.30 -0.38 -0.55 8.25 7.42 3ngjC1 ILE 217 HA -2.17 -0.07 0.32 -0.75 4.18 1.50 3ngjC1 ILE 217 HB -0.24 0.02 0.07 -0.04 1.89 1.70 3ngjC1 ILE 217 HG12 -0.30 -0.06 -0.05 -0.04 1.49 1.04 3ngjC1 ILE 217 HG13 -0.16 0.16 0.06 -0.04 1.21 1.23 3ngjC1 ILE 217 HG23 -0.32 -0.01 -0.14 -0.04 0.93 0.42 3ngjC1 ILE 217 HD13 -0.02 0.02 -0.17 -0.04 0.88 0.67 3ngjC1 HIS 218 H -1.03 0.22 0.10 -0.55 8.41 7.16 3ngjC1 HIS 218 HA -0.14 0.16 0.26 -0.75 4.63 4.15 3ngjC1 HIS 218 HB2 -0.04 -0.02 0.07 -0.04 3.26 3.23 3ngjC1 HIS 218 HB3 -0.10 0.18 -0.10 -0.04 3.20 3.13 3ngjC1 HIS 218 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 3ngjC1 HIS 218 HE1 0.24 -0.21 0.03 -0.04 7.75 7.77