============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 6 1.040 8.076 32.873 7.589 -99.200 -91.000 TRP6 6 1.020 7.505 32.561 5.326 -99.200 -91.000 PHE 11 1.000 -7.023 22.608 5.640 -99.200 -91.000 HIS 19 0.900 -1.006 9.695 3.577 -99.200 -91.000 HIS 34 0.900 -16.915 14.019 12.512 -99.200 -91.000 HIS 35 0.900 -21.703 17.777 17.971 -99.200 -91.000 TYR 37 0.840 -13.379 18.385 13.475 -99.200 -91.000 PHE 39 1.000 -6.560 18.277 14.394 -99.200 -91.000 PHE 83 1.000 -13.575 34.803 15.096 -99.200 -91.000 TYR 109 0.840 -23.107 25.984 27.057 -99.200 -91.000 PHE 116 1.000 -19.822 25.629 13.428 -99.200 -91.000 TYR 119 0.840 -14.605 26.772 24.616 -99.200 -91.000 HIS 125 0.900 -0.854 15.138 27.254 -99.200 -91.000 HIS 130 0.900 -13.321 21.020 38.264 -99.200 -91.000 PHE 132 1.000 -9.857 13.802 30.553 -99.200 -91.000 HIS 145 0.900 -25.542 27.488 17.780 -99.200 -91.000 PHE 148 1.000 -15.721 21.726 23.622 -99.200 -91.000 PHE 169 1.000 -8.411 14.315 10.884 -99.200 -91.000 HIS 170 0.900 -4.234 8.942 15.047 -99.200 -91.000 HIS 181 0.900 11.477 22.020 -0.210 -99.200 -91.000 HIS 185 0.900 8.388 28.849 1.012 -99.200 -91.000 HIS 191 0.900 13.723 38.785 0.111 -99.200 -91.000 HIS 194 0.900 19.249 30.492 2.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1njfB1 VAL 5 HA 0.03 0.01 0.19 -0.75 4.13 3.61 1njfB1 VAL 5 HB 0.03 -0.12 -0.01 -0.04 2.12 1.98 1njfB1 VAL 5 HG13 0.01 0.03 0.03 -0.04 0.97 1.00 1njfB1 VAL 5 HG23 0.02 -0.08 -0.02 -0.04 0.95 0.83 1njfB1 LEU 6 H 0.05 0.15 0.07 -0.55 8.37 8.09 1njfB1 LEU 6 HA 0.23 0.14 0.33 -0.75 4.35 4.30 1njfB1 LEU 6 HB2 0.03 -0.03 0.07 -0.04 1.64 1.67 1njfB1 LEU 6 HB3 0.04 0.03 -0.04 -0.04 1.64 1.63 1njfB1 LEU 6 HG 0.03 -0.01 0.04 -0.04 1.64 1.66 1njfB1 LEU 6 HD13 -0.08 0.01 -0.07 -0.04 0.93 0.75 1njfB1 LEU 6 HD23 0.07 0.03 -0.05 -0.04 0.89 0.89 1njfB1 ALA 7 H 0.05 0.05 -0.29 -0.55 8.40 7.67 1njfB1 ALA 7 HA 0.08 0.09 0.27 -0.75 4.34 4.02 1njfB1 ALA 7 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.36 1njfB1 ARG 8 H 0.04 0.13 -0.25 -0.55 8.46 7.83 1njfB1 ARG 8 HA 0.01 0.05 0.47 -0.75 4.34 4.12 1njfB1 ARG 8 HB2 0.01 -0.10 0.03 -0.04 1.90 1.79 1njfB1 ARG 8 HB3 0.01 0.12 0.08 -0.04 1.80 1.97 1njfB1 ARG 8 HG2 -0.01 -0.01 -0.04 -0.04 1.67 1.57 1njfB1 ARG 8 HG3 -0.02 0.08 -0.27 -0.04 1.67 1.42 1njfB1 ARG 8 HD2 -0.01 -0.01 0.09 -0.04 3.22 3.24 1njfB1 ARG 8 HD3 -0.01 -0.10 -0.01 -0.04 3.22 3.06 1njfB1 LYS 9 H 0.04 0.52 -0.06 -0.55 8.42 8.36 1njfB1 LYS 9 HA -0.11 0.06 0.39 -0.75 4.32 3.91 1njfB1 LYS 9 HB2 0.00 0.05 0.04 -0.04 1.87 1.92 1njfB1 LYS 9 HB3 0.12 -0.04 0.03 -0.04 1.79 1.85 1njfB1 LYS 9 HG2 -0.44 0.00 -0.17 -0.04 1.46 0.81 1njfB1 LYS 9 HG3 -0.16 -0.01 0.02 -0.04 1.46 1.27 1njfB1 LYS 9 HD2 0.04 0.00 -0.08 -0.04 1.69 1.61 1njfB1 LYS 9 HD3 0.19 -0.04 -0.10 -0.04 1.68 1.69 1njfB1 LYS 9 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1njfB1 LYS 9 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.95 1njfB1 TRP 10 H 0.20 0.54 -0.33 -0.55 7.97 7.83 1njfB1 TRP 10 HA -0.03 0.19 0.77 -0.75 4.62 4.81 1njfB1 TRP 10 HB2 -0.03 0.13 0.08 -0.04 3.23 3.37 1njfB1 TRP 10 HB3 -0.02 -0.10 0.15 -0.04 3.23 3.22 1njfB1 TRP 10 HD1 -0.05 -0.04 -0.06 -0.04 7.22 7.03 1njfB1 TRP 10 HE1 -0.09 0.01 -0.10 -0.04 10.20 9.99 1njfB1 TRP 10 HE3 0.01 -0.02 -0.03 -0.04 7.59 7.50 1njfB1 TRP 10 HZ2 -0.16 0.04 -0.11 -0.04 7.44 7.17 1njfB1 TRP 10 HZ3 0.01 -0.05 -0.06 -0.04 7.13 6.99 1njfB1 TRP 10 HH2 -0.23 -0.01 -0.04 -0.04 7.19 6.87 1njfB1 ARG 11 H -0.04 0.36 -0.66 -0.55 8.46 7.57 1njfB1 ARG 11 HA 0.04 0.01 0.57 -0.75 4.34 4.20 1njfB1 ARG 11 HB2 -0.01 0.28 0.12 -0.04 1.90 2.24 1njfB1 ARG 11 HB3 -0.04 0.01 -0.03 -0.04 1.80 1.70 1njfB1 ARG 11 HG2 -0.03 0.01 -0.07 -0.04 1.67 1.55 1njfB1 ARG 11 HG3 -0.00 -0.11 0.04 -0.04 1.67 1.56 1njfB1 ARG 11 HD2 -0.01 -0.19 -0.05 -0.04 3.22 2.93 1njfB1 ARG 11 HD3 -0.01 0.08 0.05 -0.04 3.22 3.30 1njfB1 PRO 12 HA 0.03 -0.06 0.34 -0.51 4.44 4.24 1njfB1 PRO 12 HB2 -0.05 -0.02 0.01 -0.04 2.28 2.19 1njfB1 PRO 12 HB3 -0.02 0.01 -0.14 -0.04 2.02 1.83 1njfB1 PRO 12 HG2 -0.02 -0.11 0.00 -0.04 2.03 1.86 1njfB1 PRO 12 HG3 0.04 0.16 -0.04 -0.04 2.03 2.15 1njfB1 PRO 12 HD2 -0.01 -0.02 0.17 -0.04 3.68 3.78 1njfB1 PRO 12 HD3 0.05 0.33 0.31 -0.04 3.65 4.29 1njfB1 GLN 13 H -0.01 0.07 0.20 -0.55 8.47 8.18 1njfB1 GLN 13 HA -0.03 0.21 0.70 -0.75 4.36 4.49 1njfB1 GLN 13 HB2 -0.03 -0.07 0.01 -0.04 2.15 2.02 1njfB1 GLN 13 HB3 -0.04 -0.02 0.07 -0.04 2.02 1.98 1njfB1 GLN 13 HG2 -0.09 0.11 0.05 -0.04 2.40 2.44 1njfB1 GLN 13 HG3 -0.10 -0.02 0.01 -0.04 2.39 2.24 1njfB1 GLN 13 HE21 -0.07 -0.08 -0.17 -0.04 6.97 6.62 1njfB1 GLN 13 HE22 -0.08 1.04 -0.05 -0.04 7.69 8.56 1njfB1 THR 14 H 0.03 0.04 0.05 -0.55 8.28 7.85 1njfB1 THR 14 HA 0.10 0.32 0.73 -0.75 4.39 4.79 1njfB1 THR 14 HB 0.05 0.02 0.13 -0.04 4.32 4.48 1njfB1 THR 14 HG23 0.01 0.06 -0.21 -0.04 1.22 1.03 1njfB1 PHE 15 H 0.34 0.32 0.15 -0.55 8.34 8.60 1njfB1 PHE 15 HA -0.05 0.08 0.40 -0.75 4.62 4.30 1njfB1 PHE 15 HB2 -0.03 0.03 0.15 -0.04 3.15 3.27 1njfB1 PHE 15 HB3 -0.03 -0.02 -0.00 -0.04 3.06 2.97 1njfB1 PHE 15 HD2 -0.04 -0.10 0.00 -0.04 7.28 7.10 1njfB1 PHE 15 HE2 -0.06 0.00 -0.14 -0.04 7.38 7.14 1njfB1 PHE 15 HZ -0.08 0.03 -0.11 -0.04 7.32 7.13 1njfB1 ALA 16 H 0.12 0.06 -0.24 -0.55 8.40 7.79 1njfB1 ALA 16 HA 0.05 0.12 0.42 -0.75 4.34 4.18 1njfB1 ALA 16 HB3 0.04 0.01 0.01 -0.04 1.41 1.42 1njfB1 ASP 17 H 0.05 0.08 -0.35 -0.55 8.40 7.63 1njfB1 ASP 17 HA 0.05 0.10 0.39 -0.75 4.63 4.42 1njfB1 ASP 17 HB2 0.04 -0.01 0.11 -0.04 2.71 2.80 1njfB1 ASP 17 HB3 0.08 0.07 0.05 -0.04 2.70 2.87 1njfB1 VAL 18 H -0.00 0.22 -0.59 -0.55 8.24 7.31 1njfB1 VAL 18 HA -0.02 0.04 0.52 -0.75 4.13 3.92 1njfB1 VAL 18 HB -0.09 0.11 0.06 -0.04 2.12 2.16 1njfB1 VAL 18 HG13 -0.09 -0.03 -0.09 -0.04 0.97 0.72 1njfB1 VAL 18 HG23 -0.14 0.01 -0.05 -0.04 0.95 0.74 1njfB1 VAL 19 H -0.01 0.14 0.19 -0.55 8.24 8.01 1njfB1 VAL 19 HA -0.01 0.21 0.88 -0.75 4.13 4.46 1njfB1 VAL 19 HB 0.01 -0.00 0.09 -0.04 2.12 2.18 1njfB1 VAL 19 HG13 0.01 0.04 0.05 -0.04 0.97 1.03 1njfB1 VAL 19 HG23 0.00 -0.01 -0.18 -0.04 0.95 0.72 1njfB1 GLY 20 H -0.02 0.17 0.16 -0.55 8.43 8.19 1njfB1 GLY 20 HA2 -0.03 -0.01 0.39 -0.51 4.01 3.85 1njfB1 GLY 20 HA3 -0.01 0.08 0.33 -0.51 4.01 3.90 1njfB1 GLN 21 H -0.04 0.25 -0.42 -0.55 8.47 7.72 1njfB1 GLN 21 HA 0.01 0.21 1.05 -0.75 4.36 4.87 1njfB1 GLN 21 HB2 -0.07 0.06 0.06 -0.04 2.15 2.17 1njfB1 GLN 21 HB3 -0.01 -0.10 0.17 -0.04 2.02 2.04 1njfB1 GLN 21 HG2 -0.03 0.22 -0.11 -0.04 2.40 2.43 1njfB1 GLN 21 HG3 -0.04 -0.01 -0.02 -0.04 2.39 2.28 1njfB1 GLN 21 HE21 0.02 0.34 0.03 -0.04 6.97 7.32 1njfB1 GLN 21 HE22 -0.00 0.15 0.02 -0.04 7.69 7.82 1njfB1 GLU 22 H -0.07 0.16 -0.30 -0.55 8.60 7.84 1njfB1 GLU 22 HA -0.04 0.12 0.33 -0.75 4.29 3.94 1njfB1 GLU 22 HB2 -0.39 -0.02 0.06 -0.04 2.09 1.71 1njfB1 GLU 22 HB3 -0.14 0.09 0.03 -0.04 1.99 1.92 1njfB1 GLU 22 HG2 -0.11 0.08 0.03 -0.04 2.34 2.31 1njfB1 GLU 22 HG3 -0.07 0.01 0.04 -0.04 2.34 2.28 1njfB1 HIS 23 H -0.17 0.11 -0.11 -0.55 8.41 7.70 1njfB1 HIS 23 HA 0.07 0.11 0.46 -0.75 4.63 4.52 1njfB1 HIS 23 HB2 0.08 -0.02 0.08 -0.04 3.26 3.37 1njfB1 HIS 23 HB3 0.08 0.08 0.02 -0.04 3.20 3.34 1njfB1 HIS 23 HD2 0.04 0.02 0.04 -0.04 6.97 7.02 1njfB1 HIS 23 HE1 0.03 0.04 -0.01 -0.04 7.75 7.76 1njfB1 VAL 24 H 0.15 0.06 -0.21 -0.55 8.24 7.69 1njfB1 VAL 24 HA 0.34 0.10 0.45 -0.75 4.13 4.26 1njfB1 VAL 24 HB 0.06 0.03 0.11 -0.04 2.12 2.28 1njfB1 VAL 24 HG13 -0.08 0.02 -0.18 -0.04 0.97 0.68 1njfB1 VAL 24 HG23 0.27 -0.02 -0.13 -0.04 0.95 1.04 1njfB1 LEU 25 H 0.01 0.76 -0.01 -0.55 8.37 8.57 1njfB1 LEU 25 HA -0.10 0.03 0.38 -0.75 4.35 3.90 1njfB1 LEU 25 HB2 -0.01 0.11 0.07 -0.04 1.64 1.76 1njfB1 LEU 25 HB3 0.07 0.00 -0.06 -0.04 1.64 1.60 1njfB1 LEU 25 HG -0.15 -0.00 0.03 -0.04 1.64 1.48 1njfB1 LEU 25 HD13 -0.39 -0.02 -0.02 -0.04 0.93 0.46 1njfB1 LEU 25 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.63 1njfB1 THR 26 H 0.09 0.58 -0.12 -0.55 8.28 8.28 1njfB1 THR 26 HA 0.11 0.02 0.44 -0.75 4.39 4.22 1njfB1 THR 26 HB 0.13 0.05 0.15 -0.04 4.32 4.62 1njfB1 THR 26 HG23 0.09 -0.01 -0.08 -0.04 1.22 1.18 1njfB1 ALA 27 H 0.19 0.45 -0.13 -0.55 8.40 8.36 1njfB1 ALA 27 HA 0.18 0.05 0.53 -0.75 4.34 4.33 1njfB1 ALA 27 HB3 0.32 0.02 0.12 -0.04 1.41 1.82 1njfB1 LEU 28 H 0.13 0.46 -0.20 -0.55 8.37 8.21 1njfB1 LEU 28 HA 0.24 0.10 0.47 -0.75 4.35 4.41 1njfB1 LEU 28 HB2 -0.37 0.20 0.10 -0.04 1.64 1.54 1njfB1 LEU 28 HB3 0.06 0.01 0.03 -0.04 1.64 1.69 1njfB1 LEU 28 HG -0.74 -0.01 -0.05 -0.04 1.64 0.80 1njfB1 LEU 28 HD13 -0.22 -0.02 -0.11 -0.04 0.93 0.54 1njfB1 LEU 28 HD23 0.09 0.00 -0.03 -0.04 0.89 0.91 1njfB1 ALA 29 H 0.22 0.56 -0.04 -0.55 8.40 8.59 1njfB1 ALA 29 HA 0.07 0.06 0.51 -0.75 4.34 4.22 1njfB1 ALA 29 HB3 0.08 0.00 0.11 -0.04 1.41 1.56 1njfB1 ASN 30 H 0.12 0.51 -0.11 -0.55 8.53 8.51 1njfB1 ASN 30 HA 0.06 0.00 0.39 -0.75 4.76 4.46 1njfB1 ASN 30 HB2 0.09 0.15 0.19 -0.04 2.88 3.26 1njfB1 ASN 30 HB3 0.11 0.05 0.09 -0.04 2.79 3.00 1njfB1 ASN 30 HD21 0.05 -0.02 -0.03 -0.04 7.03 6.99 1njfB1 ASN 30 HD22 0.07 0.02 -0.04 -0.04 7.74 7.75 1njfB1 GLY 31 H 0.16 0.37 -0.38 -0.55 8.43 8.03 1njfB1 GLY 31 HA2 0.12 -0.00 0.39 -0.51 4.01 4.01 1njfB1 GLY 31 HA3 0.20 0.15 0.27 -0.51 4.01 4.12 1njfB1 LEU 32 H 0.13 0.32 -0.30 -0.55 8.37 7.98 1njfB1 LEU 32 HA 0.11 0.08 0.29 -0.75 4.35 4.07 1njfB1 LEU 32 HB2 0.03 0.02 0.11 -0.04 1.64 1.75 1njfB1 LEU 32 HB3 0.02 -0.03 -0.28 -0.04 1.64 1.31 1njfB1 LEU 32 HG 0.14 0.13 0.00 -0.04 1.64 1.87 1njfB1 LEU 32 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 1njfB1 LEU 32 HD23 0.08 -0.00 -0.17 -0.04 0.89 0.76 1njfB1 SER 33 H 0.04 0.71 -0.05 -0.55 8.46 8.60 1njfB1 SER 33 HA 0.01 0.02 0.40 -0.75 4.49 4.16 1njfB1 SER 33 HB2 0.02 0.07 0.15 -0.04 3.95 4.15 1njfB1 SER 33 HB3 0.01 -0.05 0.02 -0.04 3.93 3.87 1njfB1 LEU 34 H 0.05 0.47 -0.35 -0.55 8.37 8.01 1njfB1 LEU 34 HA 0.03 0.08 0.64 -0.75 4.35 4.35 1njfB1 LEU 34 HB2 0.06 0.05 0.11 -0.04 1.64 1.81 1njfB1 LEU 34 HB3 0.04 -0.07 0.16 -0.04 1.64 1.73 1njfB1 LEU 34 HG 0.04 0.09 0.02 -0.04 1.64 1.75 1njfB1 LEU 34 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 1njfB1 LEU 34 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 1njfB1 GLY 35 H 0.05 0.49 -0.59 -0.55 8.43 7.83 1njfB1 GLY 35 HA2 0.05 0.05 0.29 -0.51 4.01 3.89 1njfB1 GLY 35 HA3 0.03 -0.00 0.39 -0.51 4.01 3.92 1njfB1 ARG 36 H 0.07 0.38 -0.27 -0.55 8.46 8.08 1njfB1 ARG 36 HA -0.04 0.08 0.61 -0.75 4.34 4.24 1njfB1 ARG 36 HB2 0.11 -0.03 0.17 -0.04 1.90 2.11 1njfB1 ARG 36 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 1njfB1 ARG 36 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.62 1njfB1 ARG 36 HG3 0.04 0.11 -0.10 -0.04 1.67 1.67 1njfB1 ARG 36 HD2 0.08 -0.04 0.01 -0.04 3.22 3.23 1njfB1 ARG 36 HD3 0.07 -0.03 -0.00 -0.04 3.22 3.21 1njfB1 ILE 37 H -0.06 0.30 0.16 -0.55 8.25 8.11 1njfB1 ILE 37 HA 0.16 0.10 0.79 -0.75 4.18 4.48 1njfB1 ILE 37 HB -0.01 0.01 0.03 -0.04 1.89 1.87 1njfB1 ILE 37 HG12 0.06 0.16 -0.19 -0.04 1.49 1.48 1njfB1 ILE 37 HG13 0.13 -0.01 -0.05 -0.04 1.21 1.24 1njfB1 ILE 37 HG23 0.04 0.03 -0.07 -0.04 0.93 0.88 1njfB1 ILE 37 HD13 0.14 0.02 -0.29 -0.04 0.88 0.70 1njfB1 HIS 38 H 0.15 0.13 0.11 -0.55 8.41 8.25 1njfB1 HIS 38 HA -0.27 0.22 0.94 -0.75 4.63 4.77 1njfB1 HIS 38 HB2 -0.95 -0.01 -0.02 -0.04 3.26 2.24 1njfB1 HIS 38 HB3 -0.34 -0.03 0.14 -0.04 3.20 2.92 1njfB1 HIS 38 HD2 -0.07 0.09 -0.13 -0.04 6.97 6.81 1njfB1 HIS 38 HE1 -0.08 -0.03 -0.06 -0.04 7.75 7.54 1njfB1 HIS 39 H -0.08 0.15 0.20 -0.55 8.41 8.13 1njfB1 HIS 39 HA 0.02 0.20 0.61 -0.75 4.63 4.71 1njfB1 HIS 39 HB2 0.03 -0.00 0.21 -0.04 3.26 3.46 1njfB1 HIS 39 HB3 0.09 0.04 0.13 -0.04 3.20 3.43 1njfB1 HIS 39 HD2 -0.00 -0.03 0.10 -0.04 6.97 7.00 1njfB1 HIS 39 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72 1njfB1 ALA 40 H 0.01 0.12 0.10 -0.55 8.40 8.09 1njfB1 ALA 40 HA 0.25 0.15 0.99 -0.75 4.34 4.98 1njfB1 ALA 40 HB3 0.12 0.08 0.06 -0.04 1.41 1.63 1njfB1 TYR 41 H 0.32 0.64 0.41 -0.55 8.29 9.10 1njfB1 TYR 41 HA -0.10 0.18 1.04 -0.75 4.56 4.92 1njfB1 TYR 41 HB2 0.10 -0.09 0.09 -0.04 3.06 3.11 1njfB1 TYR 41 HB3 -0.20 0.03 0.05 -0.04 2.98 2.81 1njfB1 TYR 41 HD2 0.16 -0.00 -0.15 -0.04 7.15 7.12 1njfB1 TYR 41 HE2 0.12 0.14 -0.09 -0.04 6.85 6.98 1njfB1 LEU 42 H -0.22 0.67 0.24 -0.55 8.37 8.52 1njfB1 LEU 42 HA -0.05 0.22 1.05 -0.75 4.35 4.82 1njfB1 LEU 42 HB2 -0.07 0.06 -0.22 -0.04 1.64 1.37 1njfB1 LEU 42 HB3 -0.16 -0.05 -0.05 -0.04 1.64 1.34 1njfB1 LEU 42 HG 0.02 -0.04 -0.16 -0.04 1.64 1.42 1njfB1 LEU 42 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.71 1njfB1 LEU 42 HD23 -0.06 -0.01 -0.36 -0.04 0.89 0.42 1njfB1 PHE 43 H 0.10 0.57 0.31 -0.55 8.34 8.77 1njfB1 PHE 43 HA 0.05 0.30 1.10 -0.75 4.62 5.32 1njfB1 PHE 43 HB2 0.03 -0.05 0.23 -0.04 3.15 3.32 1njfB1 PHE 43 HB3 0.01 -0.09 0.09 -0.04 3.06 3.03 1njfB1 PHE 43 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 1njfB1 PHE 43 HE2 -0.26 0.00 -0.12 -0.04 7.38 6.96 1njfB1 PHE 43 HZ -0.21 0.05 -0.14 -0.04 7.32 6.99 1njfB1 SER 44 H -0.01 0.62 0.41 -0.55 8.46 8.93 1njfB1 SER 44 HA 0.07 0.32 1.19 -0.75 4.49 5.31 1njfB1 SER 44 HB2 0.04 -0.05 0.13 -0.04 3.95 4.02 1njfB1 SER 44 HB3 -0.01 -0.04 -0.04 -0.04 3.93 3.80 1njfB1 GLY 45 H 0.05 0.29 0.34 -0.55 8.43 8.55 1njfB1 GLY 45 HA2 0.06 0.03 0.37 -0.51 4.01 3.97 1njfB1 GLY 45 HA3 0.07 0.21 0.82 -0.51 4.01 4.60 1njfB1 THR 46 H 0.04 0.15 0.13 -0.55 8.28 8.05 1njfB1 THR 46 HA 0.02 0.07 0.47 -0.75 4.39 4.20 1njfB1 THR 46 HB 0.02 0.03 0.16 -0.04 4.32 4.49 1njfB1 THR 46 HG23 0.03 0.00 0.03 -0.04 1.22 1.24 1njfB1 ARG 47 H 0.02 0.15 0.19 -0.55 8.46 8.27 1njfB1 ARG 47 HA 0.03 -0.02 0.50 -0.75 4.34 4.09 1njfB1 ARG 47 HB2 0.02 -0.00 0.04 -0.04 1.90 1.92 1njfB1 ARG 47 HB3 0.03 0.02 0.15 -0.04 1.80 1.96 1njfB1 ARG 47 HG2 0.02 -0.07 0.21 -0.04 1.67 1.79 1njfB1 ARG 47 HG3 0.02 0.06 0.04 -0.04 1.67 1.75 1njfB1 ARG 47 HD2 0.02 -0.02 0.07 -0.04 3.22 3.25 1njfB1 ARG 47 HD3 0.02 0.06 0.06 -0.04 3.22 3.32 1njfB1 GLY 48 H 0.02 0.10 0.21 -0.55 8.43 8.21 1njfB1 GLY 48 HA2 0.01 0.02 0.40 -0.51 4.01 3.93 1njfB1 GLY 48 HA3 0.01 -0.05 0.46 -0.51 4.01 3.92 1njfB1 VAL 49 H 0.01 0.16 -0.11 -0.55 8.24 7.75 1njfB1 VAL 49 HA 0.00 0.19 0.94 -0.75 4.13 4.51 1njfB1 VAL 49 HB 0.01 0.14 0.12 -0.04 2.12 2.36 1njfB1 VAL 49 HG13 0.02 0.05 -0.18 -0.04 0.97 0.82 1njfB1 VAL 49 HG23 0.03 0.01 -0.24 -0.04 0.95 0.71 1njfB1 GLY 50 H -0.01 -0.15 -0.03 -0.55 8.43 7.69 1njfB1 GLY 50 HA2 -0.05 0.02 0.23 -0.51 4.01 3.69 1njfB1 GLY 50 HA3 -0.06 0.37 0.91 -0.51 4.01 4.72 1njfB1 LYS 51 H -0.02 -0.02 0.06 -0.55 8.42 7.89 1njfB1 LYS 51 HA -0.09 0.20 0.37 -0.75 4.32 4.05 1njfB1 LYS 51 HB2 0.03 -0.14 0.09 -0.04 1.87 1.81 1njfB1 LYS 51 HB3 0.08 0.11 -0.03 -0.04 1.79 1.90 1njfB1 LYS 51 HG2 0.09 0.10 -0.23 -0.04 1.46 1.36 1njfB1 LYS 51 HG3 0.04 -0.08 -0.12 -0.04 1.46 1.26 1njfB1 LYS 51 HD2 0.11 0.20 -0.14 -0.04 1.69 1.82 1njfB1 LYS 51 HD3 0.07 0.09 -0.42 -0.04 1.68 1.38 1njfB1 LYS 51 HE2 0.07 -0.13 -0.08 -0.04 2.99 2.81 1njfB1 LYS 51 HE3 0.07 -0.06 -0.32 -0.04 2.99 2.64 1njfB1 THR 52 H -0.04 0.04 -0.02 -0.55 8.28 7.72 1njfB1 THR 52 HA -0.09 0.19 0.50 -0.75 4.39 4.23 1njfB1 THR 52 HB -0.02 0.12 -0.03 -0.04 4.32 4.35 1njfB1 THR 52 HG23 0.02 0.00 -0.06 -0.04 1.22 1.14 1njfB1 SER 53 H -0.10 -0.08 -0.40 -0.55 8.46 7.33 1njfB1 SER 53 HA -0.09 0.17 0.35 -0.75 4.49 4.16 1njfB1 SER 53 HB2 -0.11 -0.02 0.04 -0.04 3.95 3.82 1njfB1 SER 53 HB3 -0.09 0.13 -0.04 -0.04 3.93 3.89 1njfB1 ILE 54 H -0.27 0.44 -0.20 -0.55 8.25 7.68 1njfB1 ILE 54 HA -0.40 0.07 0.37 -0.75 4.18 3.47 1njfB1 ILE 54 HB -0.59 0.09 0.11 -0.04 1.89 1.46 1njfB1 ILE 54 HG12 -0.38 -0.01 -0.01 -0.04 1.49 1.05 1njfB1 ILE 54 HG13 -0.25 0.05 0.07 -0.04 1.21 1.03 1njfB1 ILE 54 HG23 -0.69 -0.00 -0.18 -0.04 0.93 0.02 1njfB1 ILE 54 HD13 -0.20 -0.02 -0.04 -0.04 0.88 0.58 1njfB1 ALA 55 H -0.51 0.34 -0.28 -0.55 8.40 7.40 1njfB1 ALA 55 HA -0.42 0.05 0.30 -0.75 4.34 3.51 1njfB1 ALA 55 HB3 -0.15 0.02 0.01 -0.04 1.41 1.26 1njfB1 ARG 56 H -0.15 0.59 -0.30 -0.55 8.46 8.04 1njfB1 ARG 56 HA -0.05 -0.00 0.40 -0.75 4.34 3.93 1njfB1 ARG 56 HB2 -0.08 0.12 0.12 -0.04 1.90 2.02 1njfB1 ARG 56 HB3 -0.05 0.05 -0.10 -0.04 1.80 1.65 1njfB1 ARG 56 HG2 -0.02 -0.04 -0.02 -0.04 1.67 1.55 1njfB1 ARG 56 HG3 -0.03 -0.06 -0.05 -0.04 1.67 1.49 1njfB1 ARG 56 HD2 -0.03 0.09 -0.06 -0.04 3.22 3.18 1njfB1 ARG 56 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.10 1njfB1 LEU 57 H -0.15 0.43 -0.27 -0.55 8.37 7.83 1njfB1 LEU 57 HA 0.00 0.05 0.36 -0.75 4.35 4.01 1njfB1 LEU 57 HB2 -0.26 0.08 0.08 -0.04 1.64 1.50 1njfB1 LEU 57 HB3 0.15 -0.07 -0.12 -0.04 1.64 1.55 1njfB1 LEU 57 HG -0.09 0.19 -0.08 -0.04 1.64 1.62 1njfB1 LEU 57 HD13 -0.17 -0.07 -0.35 -0.04 0.93 0.31 1njfB1 LEU 57 HD23 0.04 -0.03 -0.46 -0.04 0.89 0.39 1njfB1 LEU 58 H -0.14 0.54 -0.26 -0.55 8.37 7.96 1njfB1 LEU 58 HA 0.07 0.04 0.38 -0.75 4.35 4.09 1njfB1 LEU 58 HB2 -0.13 -0.02 0.03 -0.04 1.64 1.47 1njfB1 LEU 58 HB3 -0.12 0.17 0.15 -0.04 1.64 1.80 1njfB1 LEU 58 HG -0.25 0.01 -0.27 -0.04 1.64 1.09 1njfB1 LEU 58 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.61 1njfB1 LEU 58 HD23 -0.59 -0.01 -0.08 -0.04 0.89 0.17 1njfB1 ALA 59 H -0.05 0.63 -0.06 -0.55 8.40 8.38 1njfB1 ALA 59 HA 0.01 0.03 0.27 -0.75 4.34 3.90 1njfB1 ALA 59 HB3 0.01 0.02 0.01 -0.04 1.41 1.41 1njfB1 LYS 60 H -0.02 0.63 -0.38 -0.55 8.42 8.10 1njfB1 LYS 60 HA -0.08 -0.06 0.31 -0.75 4.32 3.73 1njfB1 LYS 60 HB2 -0.04 0.15 0.10 -0.04 1.87 2.03 1njfB1 LYS 60 HB3 -0.00 0.19 0.11 -0.04 1.79 2.04 1njfB1 LYS 60 HG2 -0.06 -0.17 -0.08 -0.04 1.46 1.11 1njfB1 LYS 60 HG3 -0.11 -0.07 0.03 -0.04 1.46 1.27 1njfB1 LYS 60 HD2 -0.04 0.07 -0.05 -0.04 1.69 1.63 1njfB1 LYS 60 HD3 -0.02 0.07 -0.02 -0.04 1.68 1.68 1njfB1 LYS 60 HE2 -0.06 -0.27 -0.02 -0.04 2.99 2.60 1njfB1 LYS 60 HE3 -0.08 0.07 0.03 -0.04 2.99 2.97 1njfB1 GLY 61 H 0.03 0.55 -0.20 -0.55 8.43 8.26 1njfB1 GLY 61 HA2 -0.02 -0.16 0.53 -0.51 4.01 3.86 1njfB1 GLY 61 HA3 0.01 0.23 0.40 -0.51 4.01 4.14 1njfB1 LEU 62 H 0.04 0.58 -0.16 -0.55 8.37 8.29 1njfB1 LEU 62 HA 0.17 0.04 0.45 -0.75 4.35 4.25 1njfB1 LEU 62 HB2 0.11 0.07 0.05 -0.04 1.64 1.83 1njfB1 LEU 62 HB3 0.31 -0.03 -0.04 -0.04 1.64 1.84 1njfB1 LEU 62 HG -0.01 0.11 -0.08 -0.04 1.64 1.61 1njfB1 LEU 62 HD13 -0.15 -0.02 -0.16 -0.04 0.93 0.56 1njfB1 LEU 62 HD23 0.06 -0.01 -0.07 -0.04 0.89 0.83 1njfB1 ASN 63 H 0.06 0.32 -0.36 -0.55 8.53 8.00 1njfB1 ASN 63 HA 0.08 0.18 0.93 -0.75 4.76 5.19 1njfB1 ASN 63 HB2 0.01 0.14 0.01 -0.04 2.88 3.00 1njfB1 ASN 63 HB3 0.05 -0.17 0.11 -0.04 2.79 2.74 1njfB1 ASN 63 HD21 0.29 0.19 -0.11 -0.04 7.03 7.36 1njfB1 ASN 63 HD22 0.25 0.01 -0.10 -0.04 7.74 7.86 1njfB1 CYS 64 H -0.01 0.31 -0.23 -0.55 8.50 8.03 1njfB1 CYS 64 HA -0.08 -0.17 0.44 -0.75 4.58 4.02 1njfB1 CYS 64 HB2 -0.04 0.14 0.25 -0.04 2.97 3.27 1njfB1 CYS 64 HB3 -0.03 0.44 0.20 -0.04 2.97 3.54 1njfB1 GLU 65 H -0.05 -0.09 0.26 -0.55 8.60 8.17 1njfB1 GLU 65 HA -0.02 0.21 0.47 -0.75 4.29 4.19 1njfB1 GLU 65 HB2 -0.03 -0.16 0.21 -0.04 2.09 2.07 1njfB1 GLU 65 HB3 -0.02 0.10 0.09 -0.04 1.99 2.12 1njfB1 GLU 65 HG2 -0.01 0.17 0.12 -0.04 2.34 2.58 1njfB1 GLU 65 HG3 -0.03 -0.01 0.17 -0.04 2.34 2.43 1njfB1 THR 66 H -0.03 -0.08 -0.13 -0.55 8.28 7.48 1njfB1 THR 66 HA -0.02 0.07 0.36 -0.75 4.39 4.05 1njfB1 THR 66 HB -0.02 0.05 0.08 -0.04 4.32 4.38 1njfB1 THR 66 HG23 -0.03 -0.04 0.07 -0.04 1.22 1.18 1njfB1 GLY 67 H -0.02 0.27 -0.63 -0.55 8.43 7.51 1njfB1 GLY 67 HA2 -0.01 0.06 0.20 -0.51 4.01 3.75 1njfB1 GLY 67 HA3 -0.01 0.16 0.75 -0.51 4.01 4.41 1njfB1 ILE 68 H 0.03 0.13 0.08 -0.55 8.25 7.93 1njfB1 ILE 68 HA 0.06 0.30 0.57 -0.75 4.18 4.35 1njfB1 ILE 68 HB 0.07 -0.02 0.19 -0.04 1.89 2.08 1njfB1 ILE 68 HG12 0.20 0.17 0.07 -0.04 1.49 1.89 1njfB1 ILE 68 HG13 0.07 -0.11 0.09 -0.04 1.21 1.22 1njfB1 ILE 68 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.83 1njfB1 ILE 68 HD13 0.21 -0.00 0.02 -0.04 0.88 1.07 1njfB1 THR 69 H -0.01 0.47 0.31 -0.55 8.28 8.50 1njfB1 THR 69 HA -0.05 0.28 0.97 -0.75 4.39 4.85 1njfB1 THR 69 HB -0.11 -0.37 -0.35 -0.04 4.32 3.45 1njfB1 THR 69 HG23 -0.06 0.03 -0.11 -0.04 1.22 1.04 1njfB1 ALA 70 H -0.16 0.19 0.12 -0.55 8.40 8.00 1njfB1 ALA 70 HA -0.54 0.16 0.59 -0.75 4.34 3.80 1njfB1 ALA 70 HB3 -0.36 0.02 0.11 -0.04 1.41 1.14 1njfB1 THR 71 H -0.19 -0.02 -0.22 -0.55 8.28 7.29 1njfB1 THR 71 HA -0.22 0.18 0.93 -0.75 4.39 4.52 1njfB1 THR 71 HB -0.09 0.06 0.07 -0.04 4.32 4.32 1njfB1 THR 71 HG23 -0.14 -0.02 -0.14 -0.04 1.22 0.87 1njfB1 PRO 72 HA -0.06 -0.02 0.37 -0.51 4.44 4.23 1njfB1 PRO 72 HB2 -0.03 0.08 -0.03 -0.04 2.28 2.26 1njfB1 PRO 72 HB3 -0.05 0.01 -0.06 -0.04 2.02 1.88 1njfB1 PRO 72 HG2 0.03 0.12 -0.05 -0.04 2.03 2.08 1njfB1 PRO 72 HG3 -0.03 0.08 -0.13 -0.04 2.03 1.91 1njfB1 PRO 72 HD2 -0.06 0.05 0.02 -0.04 3.68 3.65 1njfB1 PRO 72 HD3 -0.20 0.14 -0.61 -0.04 3.65 2.94 1njfB1 CYS 73 H -0.05 -0.00 0.23 -0.55 8.50 8.12 1njfB1 CYS 73 HA -0.04 0.25 0.45 -0.75 4.58 4.49 1njfB1 CYS 73 HB2 -0.03 0.10 0.14 -0.04 2.97 3.13 1njfB1 CYS 73 HB3 -0.04 0.07 0.19 -0.04 2.97 3.15 1njfB1 GLY 74 H -0.05 -0.00 -0.11 -0.55 8.43 7.71 1njfB1 GLY 74 HA2 -0.06 0.04 0.22 -0.51 4.01 3.70 1njfB1 GLY 74 HA3 -0.04 0.22 0.37 -0.51 4.01 4.05 1njfB1 VAL 75 H -0.04 -0.18 -0.38 -0.55 8.24 7.09 1njfB1 VAL 75 HA -0.04 0.32 1.00 -0.75 4.13 4.66 1njfB1 VAL 75 HB -0.03 -0.01 0.04 -0.04 2.12 2.09 1njfB1 VAL 75 HG13 -0.03 0.05 -0.16 -0.04 0.97 0.78 1njfB1 VAL 75 HG23 -0.03 0.00 -0.09 -0.04 0.95 0.79 1njfB1 CYS 76 H -0.05 -0.15 0.10 -0.55 8.50 7.86 1njfB1 CYS 76 HA -0.03 0.22 0.53 -0.75 4.58 4.54 1njfB1 CYS 76 HB2 -0.04 0.10 0.22 -0.04 2.97 3.21 1njfB1 CYS 76 HB3 -0.04 0.07 0.20 -0.04 2.97 3.15 1njfB1 ASP 77 H -0.03 0.21 0.19 -0.55 8.40 8.23 1njfB1 ASP 77 HA -0.03 0.15 0.39 -0.75 4.63 4.39 1njfB1 ASP 77 HB2 0.01 0.00 0.17 -0.04 2.71 2.85 1njfB1 ASP 77 HB3 0.02 0.05 0.00 -0.04 2.70 2.73 1njfB1 ASN 78 H -0.08 0.10 -0.06 -0.55 8.53 7.95 1njfB1 ASN 78 HA -0.41 0.07 0.38 -0.75 4.76 4.04 1njfB1 ASN 78 HB2 -0.19 -0.14 0.05 -0.04 2.88 2.57 1njfB1 ASN 78 HB3 -0.56 0.08 -0.06 -0.04 2.79 2.21 1njfB1 ASN 78 HD21 0.08 0.16 0.05 -0.04 7.03 7.27 1njfB1 ASN 78 HD22 -0.02 0.60 0.13 -0.04 7.74 8.40 1njfB1 CYS 79 H -0.15 0.00 -0.43 -0.55 8.50 7.37 1njfB1 CYS 79 HA -0.19 0.15 0.45 -0.75 4.58 4.25 1njfB1 CYS 79 HB2 -0.09 -0.01 -0.01 -0.04 2.97 2.82 1njfB1 CYS 79 HB3 -0.08 0.13 -0.12 -0.04 2.97 2.85 1njfB1 ARG 80 H -0.08 0.46 -0.16 -0.55 8.46 8.13 1njfB1 ARG 80 HA -0.06 0.12 0.35 -0.75 4.34 3.99 1njfB1 ARG 80 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.87 1njfB1 ARG 80 HB3 -0.03 0.01 -0.06 -0.04 1.80 1.67 1njfB1 ARG 80 HG2 -0.04 0.02 -0.03 -0.04 1.67 1.58 1njfB1 ARG 80 HG3 -0.05 -0.03 -0.20 -0.04 1.67 1.36 1njfB1 ARG 80 HD2 -0.04 0.03 -0.87 -0.04 3.22 2.30 1njfB1 ARG 80 HD3 -0.03 -0.10 -0.11 -0.04 3.22 2.94 1njfB1 GLU 81 H -0.06 0.58 -0.13 -0.55 8.60 8.44 1njfB1 GLU 81 HA 0.01 0.07 0.31 -0.75 4.29 3.93 1njfB1 GLU 81 HB2 0.02 0.13 0.08 -0.04 2.09 2.28 1njfB1 GLU 81 HB3 0.20 -0.11 -0.31 -0.04 1.99 1.73 1njfB1 GLU 81 HG2 0.08 0.04 -0.07 -0.04 2.34 2.34 1njfB1 GLU 81 HG3 0.04 0.01 0.01 -0.04 2.34 2.36 1njfB1 ILE 82 H -0.16 0.41 -0.31 -0.55 8.25 7.64 1njfB1 ILE 82 HA 0.01 -0.08 0.42 -0.75 4.18 3.77 1njfB1 ILE 82 HB -0.15 0.13 0.16 -0.04 1.89 1.99 1njfB1 ILE 82 HG12 -0.38 -0.05 0.08 -0.04 1.49 1.10 1njfB1 ILE 82 HG13 -0.30 0.02 -0.02 -0.04 1.21 0.87 1njfB1 ILE 82 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.68 1njfB1 ILE 82 HD13 0.08 -0.02 -0.03 -0.04 0.88 0.87 1njfB1 GLU 83 H -0.07 0.49 -0.19 -0.55 8.60 8.28 1njfB1 GLU 83 HA -0.05 0.03 0.37 -0.75 4.29 3.89 1njfB1 GLU 83 HB2 -0.05 0.10 0.15 -0.04 2.09 2.24 1njfB1 GLU 83 HB3 -0.06 -0.02 0.03 -0.04 1.99 1.90 1njfB1 GLU 83 HG2 -0.06 -0.04 0.03 -0.04 2.34 2.23 1njfB1 GLU 83 HG3 -0.07 0.38 0.09 -0.04 2.34 2.69 1njfB1 GLN 84 H -0.03 0.43 -0.24 -0.55 8.47 8.09 1njfB1 GLN 84 HA -0.03 0.08 0.55 -0.75 4.36 4.21 1njfB1 GLN 84 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.10 1njfB1 GLN 84 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.94 1njfB1 GLN 84 HG2 -0.03 -0.03 -0.04 -0.04 2.40 2.27 1njfB1 GLN 84 HG3 -0.03 0.13 -0.02 -0.04 2.39 2.42 1njfB1 GLN 84 HE21 -0.02 -0.06 -0.11 -0.04 6.97 6.75 1njfB1 GLN 84 HE22 -0.03 0.02 -0.09 -0.04 7.69 7.56 1njfB1 GLY 85 H -0.01 0.15 -0.37 -0.55 8.43 7.65 1njfB1 GLY 85 HA2 0.02 -0.02 0.36 -0.51 4.01 3.86 1njfB1 GLY 85 HA3 0.00 0.05 0.52 -0.51 4.01 4.07 1njfB1 ARG 86 H 0.05 0.59 0.03 -0.55 8.46 8.57 1njfB1 ARG 86 HA 0.03 0.24 0.81 -0.75 4.34 4.67 1njfB1 ARG 86 HB2 0.04 -0.10 0.01 -0.04 1.90 1.81 1njfB1 ARG 86 HB3 0.02 -0.03 0.11 -0.04 1.80 1.87 1njfB1 ARG 86 HG2 0.01 0.13 -0.30 -0.04 1.67 1.46 1njfB1 ARG 86 HG3 0.01 -0.00 -0.39 -0.04 1.67 1.25 1njfB1 ARG 86 HD2 0.01 -0.07 -0.05 -0.04 3.22 3.07 1njfB1 ARG 86 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.12 1njfB1 PHE 87 H 0.17 0.14 -0.16 -0.55 8.34 7.94 1njfB1 PHE 87 HA -0.02 0.07 0.59 -0.75 4.62 4.50 1njfB1 PHE 87 HB2 -0.02 -0.01 -0.04 -0.04 3.15 3.03 1njfB1 PHE 87 HB3 -0.03 0.06 0.04 -0.04 3.06 3.09 1njfB1 PHE 87 HD2 -0.02 0.07 -0.05 -0.04 7.28 7.24 1njfB1 PHE 87 HE2 -0.01 0.10 -0.03 -0.04 7.38 7.40 1njfB1 PHE 87 HZ -0.01 0.05 -0.06 -0.04 7.32 7.26 1njfB1 VAL 88 H -0.48 0.11 0.20 -0.55 8.24 7.52 1njfB1 VAL 88 HA -0.19 0.23 0.54 -0.75 4.13 3.96 1njfB1 VAL 88 HB -0.32 -0.10 0.09 -0.04 2.12 1.76 1njfB1 VAL 88 HG13 -0.14 0.02 0.05 -0.04 0.97 0.85 1njfB1 VAL 88 HG23 -0.11 0.03 0.05 -0.04 0.95 0.88 1njfB1 ASP 89 H -1.50 0.01 -0.10 -0.55 8.40 6.26 1njfB1 ASP 89 HA -0.26 0.25 0.87 -0.75 4.63 4.73 1njfB1 ASP 89 HB2 -0.44 -0.02 0.13 -0.04 2.71 2.33 1njfB1 ASP 89 HB3 -0.05 0.41 0.39 -0.04 2.70 3.41 1njfB1 LEU 90 H -0.14 0.21 -0.48 -0.55 8.37 7.41 1njfB1 LEU 90 HA -0.03 0.31 1.01 -0.75 4.35 4.88 1njfB1 LEU 90 HB2 0.22 -0.02 -0.08 -0.04 1.64 1.72 1njfB1 LEU 90 HB3 0.16 -0.02 0.08 -0.04 1.64 1.82 1njfB1 LEU 90 HG 0.01 -0.02 -0.38 -0.04 1.64 1.21 1njfB1 LEU 90 HD13 0.01 0.06 -0.14 -0.04 0.93 0.82 1njfB1 LEU 90 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1njfB1 ILE 91 H -0.29 0.78 0.20 -0.55 8.25 8.39 1njfB1 ILE 91 HA -0.14 0.14 0.81 -0.75 4.18 4.23 1njfB1 ILE 91 HB -0.89 -0.01 0.11 -0.04 1.89 1.06 1njfB1 ILE 91 HG12 -0.22 0.04 -0.12 -0.04 1.49 1.15 1njfB1 ILE 91 HG13 -0.40 -0.02 -0.21 -0.04 1.21 0.54 1njfB1 ILE 91 HG23 -0.11 -0.02 -0.20 -0.04 0.93 0.57 1njfB1 ILE 91 HD13 -0.41 0.00 -0.05 -0.04 0.88 0.39 1njfB1 GLU 92 H -0.04 0.23 0.14 -0.55 8.60 8.39 1njfB1 GLU 92 HA 0.02 0.19 1.01 -0.75 4.29 4.76 1njfB1 GLU 92 HB2 0.00 0.00 0.13 -0.04 2.09 2.19 1njfB1 GLU 92 HB3 0.02 -0.05 -0.03 -0.04 1.99 1.88 1njfB1 GLU 92 HG2 0.01 -0.02 -0.11 -0.04 2.34 2.19 1njfB1 GLU 92 HG3 -0.00 0.09 -0.14 -0.04 2.34 2.24 1njfB1 ILE 93 H 0.08 0.89 0.41 -0.55 8.25 9.07 1njfB1 ILE 93 HA 0.05 0.15 0.87 -0.75 4.18 4.50 1njfB1 ILE 93 HB 0.12 -0.01 0.08 -0.04 1.89 2.04 1njfB1 ILE 93 HG12 0.11 0.02 -0.15 -0.04 1.49 1.44 1njfB1 ILE 93 HG13 0.15 0.03 -0.34 -0.04 1.21 1.01 1njfB1 ILE 93 HG23 0.07 -0.03 -0.20 -0.04 0.93 0.73 1njfB1 ILE 93 HD13 0.24 0.01 -0.13 -0.04 0.88 0.96 1njfB1 ASP 94 H 0.04 0.28 0.08 -0.55 8.40 8.25 1njfB1 ASP 94 HA 0.04 0.09 0.96 -0.75 4.63 4.96 1njfB1 ASP 94 HB2 0.02 0.09 -0.01 -0.04 2.71 2.77 1njfB1 ASP 94 HB3 0.02 0.05 0.18 -0.04 2.70 2.92 1njfB1 ALA 95 H 0.03 0.51 0.08 -0.55 8.40 8.46 1njfB1 ALA 95 HA 0.02 0.09 0.37 -0.75 4.34 4.07 1njfB1 ALA 95 HB3 -0.00 0.08 -0.06 -0.04 1.41 1.39 1njfB1 ALA 96 H -0.00 -0.00 -0.33 -0.55 8.40 7.52 1njfB1 ALA 96 HA -0.03 0.23 0.62 -0.75 4.34 4.41 1njfB1 ALA 96 HB3 -0.01 -0.02 0.01 -0.04 1.41 1.35 1njfB1 SER 97 H 0.01 0.23 -0.35 -0.55 8.46 7.80 1njfB1 SER 97 HA 0.01 0.06 0.57 -0.75 4.49 4.38 1njfB1 SER 97 HB2 0.01 0.02 0.05 -0.04 3.95 4.00 1njfB1 SER 97 HB3 0.02 0.21 0.15 -0.04 3.93 4.26 1njfB1 ARG 98 H 0.01 0.23 0.22 -0.55 8.46 8.37 1njfB1 ARG 98 HA 0.01 0.11 0.43 -0.75 4.34 4.14 1njfB1 ARG 98 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 1njfB1 ARG 98 HB3 0.01 0.08 0.12 -0.04 1.80 1.97 1njfB1 ARG 98 HG2 0.01 -0.17 0.10 -0.04 1.67 1.56 1njfB1 ARG 98 HG3 0.01 0.03 -0.14 -0.04 1.67 1.53 1njfB1 ARG 98 HD2 0.01 0.01 0.07 -0.04 3.22 3.26 1njfB1 ARG 98 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1njfB1 THR 99 H 0.01 0.02 -0.16 -0.55 8.28 7.60 1njfB1 THR 99 HA 0.01 0.10 0.37 -0.75 4.39 4.12 1njfB1 THR 99 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 1njfB1 THR 99 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 1njfB1 LYS 100 H 0.01 0.17 -0.44 -0.55 8.42 7.61 1njfB1 LYS 100 HA 0.02 0.19 0.85 -0.75 4.32 4.62 1njfB1 LYS 100 HB2 0.02 -0.03 0.18 -0.04 1.87 2.00 1njfB1 LYS 100 HB3 0.01 0.09 -0.06 -0.04 1.79 1.80 1njfB1 LYS 100 HG2 0.01 -0.12 -0.04 -0.04 1.46 1.27 1njfB1 LYS 100 HG3 0.02 0.06 0.05 -0.04 1.46 1.55 1njfB1 LYS 100 HD2 0.02 0.05 0.04 -0.04 1.69 1.75 1njfB1 LYS 100 HD3 0.01 0.04 -0.02 -0.04 1.68 1.68 1njfB1 LYS 100 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1njfB1 LYS 100 HE3 0.02 -0.08 0.04 -0.04 2.99 2.93 1njfB1 VAL 101 H 0.02 0.36 -0.17 -0.55 8.24 7.90 1njfB1 VAL 101 HA 0.03 0.17 0.51 -0.75 4.13 4.09 1njfB1 VAL 101 HB 0.02 -0.02 0.14 -0.04 2.12 2.21 1njfB1 VAL 101 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.85 1njfB1 VAL 101 HG23 0.01 0.05 0.06 -0.04 0.95 1.03 1njfB1 GLU 102 H 0.02 0.21 0.03 -0.55 8.60 8.32 1njfB1 GLU 102 HA 0.03 0.07 0.38 -0.75 4.29 4.01 1njfB1 GLU 102 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 1njfB1 GLU 102 HB3 0.02 0.07 -0.09 -0.04 1.99 1.95 1njfB1 GLU 102 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1njfB1 GLU 102 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1njfB1 ASP 103 H 0.03 0.07 -0.60 -0.55 8.40 7.35 1njfB1 ASP 103 HA 0.03 0.08 0.42 -0.75 4.63 4.42 1njfB1 ASP 103 HB2 0.02 -0.02 0.03 -0.04 2.71 2.71 1njfB1 ASP 103 HB3 0.03 0.21 0.04 -0.04 2.70 2.93 1njfB1 THR 104 H 0.04 0.29 -0.22 -0.55 8.28 7.84 1njfB1 THR 104 HA 0.06 0.02 0.39 -0.75 4.39 4.11 1njfB1 THR 104 HB 0.04 0.21 0.26 -0.04 4.32 4.79 1njfB1 THR 104 HG23 0.04 -0.03 -0.18 -0.04 1.22 1.01 1njfB1 ARG 105 H 0.05 0.40 -0.18 -0.55 8.46 8.18 1njfB1 ARG 105 HA 0.07 0.04 0.43 -0.75 4.34 4.12 1njfB1 ARG 105 HB2 0.18 -0.08 0.04 -0.04 1.90 2.00 1njfB1 ARG 105 HB3 0.08 -0.02 0.05 -0.04 1.80 1.88 1njfB1 ARG 105 HG2 0.06 -0.09 -0.01 -0.04 1.67 1.59 1njfB1 ARG 105 HG3 0.06 0.28 0.03 -0.04 1.67 1.99 1njfB1 ARG 105 HD2 0.16 0.01 -0.26 -0.04 3.22 3.08 1njfB1 ARG 105 HD3 0.07 -0.06 -0.08 -0.04 3.22 3.11 1njfB1 ASP 106 H 0.05 0.33 -0.36 -0.55 8.40 7.88 1njfB1 ASP 106 HA 0.06 0.05 0.43 -0.75 4.63 4.41 1njfB1 ASP 106 HB2 0.04 -0.00 0.09 -0.04 2.71 2.79 1njfB1 ASP 106 HB3 0.04 0.06 0.19 -0.04 2.70 2.95 1njfB1 LEU 107 H 0.06 0.59 -0.01 -0.55 8.37 8.47 1njfB1 LEU 107 HA 0.09 0.11 0.30 -0.75 4.35 4.09 1njfB1 LEU 107 HB2 0.11 0.02 0.08 -0.04 1.64 1.80 1njfB1 LEU 107 HB3 0.22 -0.01 -0.09 -0.04 1.64 1.72 1njfB1 LEU 107 HG 0.06 0.07 0.08 -0.04 1.64 1.81 1njfB1 LEU 107 HD13 0.06 -0.03 -0.11 -0.04 0.93 0.80 1njfB1 LEU 107 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 1njfB1 LEU 108 H 0.05 0.40 -0.27 -0.55 8.37 7.99 1njfB1 LEU 108 HA -0.06 0.07 0.34 -0.75 4.35 3.95 1njfB1 LEU 108 HB2 -0.03 0.03 0.02 -0.04 1.64 1.61 1njfB1 LEU 108 HB3 -0.10 -0.01 -0.05 -0.04 1.64 1.44 1njfB1 LEU 108 HG 0.04 0.03 -0.00 -0.04 1.64 1.68 1njfB1 LEU 108 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1njfB1 LEU 108 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 1njfB1 ASP 109 H 0.03 0.32 -0.55 -0.55 8.40 7.65 1njfB1 ASP 109 HA -0.00 0.10 0.71 -0.75 4.63 4.69 1njfB1 ASP 109 HB2 0.08 0.15 0.15 -0.04 2.71 3.05 1njfB1 ASP 109 HB3 0.07 -0.08 0.07 -0.04 2.70 2.73 1njfB1 ASN 110 H 0.04 0.31 -0.41 -0.55 8.53 7.92 1njfB1 ASN 110 HA 0.07 0.13 0.82 -0.75 4.76 5.02 1njfB1 ASN 110 HB2 0.06 0.02 0.08 -0.04 2.88 3.00 1njfB1 ASN 110 HB3 0.06 -0.05 0.07 -0.04 2.79 2.83 1njfB1 ASN 110 HD21 0.05 -0.09 -0.08 -0.04 7.03 6.87 1njfB1 ASN 110 HD22 0.05 0.20 -0.03 -0.04 7.74 7.92 1njfB1 VAL 111 H -0.02 0.14 -0.19 -0.55 8.24 7.61 1njfB1 VAL 111 HA -0.04 0.09 0.36 -0.75 4.13 3.79 1njfB1 VAL 111 HB -0.60 -0.03 -0.01 -0.04 2.12 1.44 1njfB1 VAL 111 HG13 -0.50 -0.02 -0.28 -0.04 0.97 0.12 1njfB1 VAL 111 HG23 -0.19 0.02 -0.06 -0.04 0.95 0.69 1njfB1 GLN 112 H 0.17 0.16 0.08 -0.55 8.47 8.33 1njfB1 GLN 112 HA 0.06 0.08 0.72 -0.75 4.36 4.47 1njfB1 GLN 112 HB2 0.05 -0.02 0.14 -0.04 2.15 2.29 1njfB1 GLN 112 HB3 0.03 0.01 0.01 -0.04 2.02 2.03 1njfB1 GLN 112 HG2 0.04 -0.01 -0.02 -0.04 2.40 2.37 1njfB1 GLN 112 HG3 0.07 0.16 -0.07 -0.04 2.39 2.51 1njfB1 GLN 112 HE21 -0.02 -0.05 -0.01 -0.04 6.97 6.85 1njfB1 GLN 112 HE22 0.05 0.11 0.00 -0.04 7.69 7.81 1njfB1 TYR 113 H 0.28 0.23 0.04 -0.55 8.29 8.29 1njfB1 TYR 113 HA 0.11 0.13 0.44 -0.75 4.56 4.49 1njfB1 TYR 113 HB2 0.07 -0.00 0.02 -0.04 3.06 3.11 1njfB1 TYR 113 HB3 0.09 -0.05 0.08 -0.04 2.98 3.06 1njfB1 TYR 113 HD2 0.05 -0.04 0.05 -0.04 7.15 7.17 1njfB1 TYR 113 HE2 0.03 0.06 0.01 -0.04 6.85 6.92 1njfB1 ALA 114 H 0.15 0.04 -0.23 -0.55 8.40 7.81 1njfB1 ALA 114 HA 0.11 0.29 1.04 -0.75 4.34 5.03 1njfB1 ALA 114 HB3 0.06 -0.00 0.01 -0.04 1.41 1.44 1njfB1 PRO 115 HA -0.03 -0.06 0.29 -0.51 4.44 4.13 1njfB1 PRO 115 HB2 -0.07 0.10 -0.16 -0.04 2.28 2.10 1njfB1 PRO 115 HB3 -0.00 -0.01 -0.34 -0.04 2.02 1.63 1njfB1 PRO 115 HG2 0.09 0.19 -0.12 -0.04 2.03 2.16 1njfB1 PRO 115 HG3 0.12 -0.00 -0.14 -0.04 2.03 1.97 1njfB1 PRO 115 HD2 -0.11 0.06 0.18 -0.04 3.68 3.77 1njfB1 PRO 115 HD3 0.16 0.40 0.10 -0.04 3.65 4.27 1njfB1 ALA 116 H -0.10 -0.08 0.12 -0.55 8.40 7.80 1njfB1 ALA 116 HA -0.05 0.25 0.82 -0.75 4.34 4.60 1njfB1 ALA 116 HB3 -0.09 -0.03 0.06 -0.04 1.41 1.31 1njfB1 ARG 117 H -0.14 -0.10 0.15 -0.55 8.46 7.81 1njfB1 ARG 117 HA -0.01 0.30 0.97 -0.75 4.34 4.85 1njfB1 ARG 117 HB2 -0.17 -0.13 0.13 -0.04 1.90 1.69 1njfB1 ARG 117 HB3 0.17 -0.03 -0.02 -0.04 1.80 1.88 1njfB1 ARG 117 HG2 0.01 0.08 0.02 -0.04 1.67 1.74 1njfB1 ARG 117 HG3 -0.05 0.00 -0.14 -0.04 1.67 1.45 1njfB1 ARG 117 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1njfB1 ARG 117 HD3 0.13 -0.06 -0.01 -0.04 3.22 3.24 1njfB1 GLY 118 H 0.00 -0.08 0.11 -0.55 8.43 7.92 1njfB1 GLY 118 HA2 0.14 0.21 0.78 -0.51 4.01 4.64 1njfB1 GLY 118 HA3 0.27 0.03 0.38 -0.51 4.01 4.18 1njfB1 ARG 119 H -0.04 0.19 0.16 -0.55 8.46 8.22 1njfB1 ARG 119 HA -0.17 0.12 0.49 -0.75 4.34 4.03 1njfB1 ARG 119 HB2 -0.43 0.01 0.12 -0.04 1.90 1.56 1njfB1 ARG 119 HB3 -0.20 -0.03 0.09 -0.04 1.80 1.62 1njfB1 ARG 119 HG2 -0.20 -0.04 0.13 -0.04 1.67 1.52 1njfB1 ARG 119 HG3 -1.35 0.03 -0.21 -0.04 1.67 0.11 1njfB1 ARG 119 HD2 -0.14 0.13 0.03 -0.04 3.22 3.20 1njfB1 ARG 119 HD3 -0.41 -0.04 0.01 -0.04 3.22 2.74 1njfB1 PHE 120 H 0.10 -0.04 -0.27 -0.55 8.34 7.58 1njfB1 PHE 120 HA 0.11 0.35 0.90 -0.75 4.62 5.22 1njfB1 PHE 120 HB2 0.08 -0.13 -0.17 -0.04 3.15 2.89 1njfB1 PHE 120 HB3 0.08 0.10 -0.18 -0.04 3.06 3.01 1njfB1 PHE 120 HD2 0.11 0.00 -0.10 -0.04 7.28 7.25 1njfB1 PHE 120 HE2 0.08 0.04 0.00 -0.04 7.38 7.46 1njfB1 PHE 120 HZ 0.07 -0.03 -0.04 -0.04 7.32 7.28 1njfB1 LYS 121 H 0.24 1.01 0.40 -0.55 8.42 9.51 1njfB1 LYS 121 HA 0.00 -0.00 0.83 -0.75 4.32 4.39 1njfB1 LYS 121 HB2 0.04 -0.09 -0.08 -0.04 1.87 1.70 1njfB1 LYS 121 HB3 0.10 0.07 0.14 -0.04 1.79 2.06 1njfB1 LYS 121 HG2 0.08 0.36 0.03 -0.04 1.46 1.89 1njfB1 LYS 121 HG3 -0.00 -0.09 -0.25 -0.04 1.46 1.08 1njfB1 LYS 121 HD2 -0.30 -0.06 -0.07 -0.04 1.69 1.21 1njfB1 LYS 121 HD3 -0.18 0.03 0.06 -0.04 1.68 1.55 1njfB1 LYS 121 HE2 -0.06 -0.10 -0.05 -0.04 2.99 2.73 1njfB1 LYS 121 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.83 1njfB1 VAL 122 H -0.05 1.02 0.39 -0.55 8.24 9.05 1njfB1 VAL 122 HA -0.03 0.27 1.29 -0.75 4.13 4.91 1njfB1 VAL 122 HB 0.04 -0.08 0.12 -0.04 2.12 2.15 1njfB1 VAL 122 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 1njfB1 VAL 122 HG23 0.10 0.03 -0.28 -0.04 0.95 0.76 1njfB1 TYR 123 H 0.00 0.91 0.44 -0.55 8.29 9.09 1njfB1 TYR 123 HA -0.02 0.26 1.07 -0.75 4.56 5.12 1njfB1 TYR 123 HB2 -0.25 0.05 0.20 -0.04 3.06 3.02 1njfB1 TYR 123 HB3 0.13 -0.06 -0.04 -0.04 2.98 2.96 1njfB1 TYR 123 HD2 -0.20 0.02 -0.13 -0.04 7.15 6.80 1njfB1 TYR 123 HE2 -0.08 0.06 -0.13 -0.04 6.85 6.65 1njfB1 LEU 124 H 0.06 0.67 0.29 -0.55 8.37 8.85 1njfB1 LEU 124 HA 0.13 0.33 0.99 -0.75 4.35 5.05 1njfB1 LEU 124 HB2 0.04 0.03 -0.11 -0.04 1.64 1.57 1njfB1 LEU 124 HB3 0.04 -0.09 0.14 -0.04 1.64 1.68 1njfB1 LEU 124 HG 0.05 0.04 -0.09 -0.04 1.64 1.60 1njfB1 LEU 124 HD13 -0.00 0.00 -0.12 -0.04 0.93 0.77 1njfB1 LEU 124 HD23 0.06 -0.02 -0.27 -0.04 0.89 0.62 1njfB1 ILE 125 H 0.16 0.74 0.31 -0.55 8.25 8.91 1njfB1 ILE 125 HA 0.10 0.37 1.17 -0.75 4.18 5.07 1njfB1 ILE 125 HB 0.13 -0.04 0.16 -0.04 1.89 2.10 1njfB1 ILE 125 HG12 0.17 0.01 -0.18 -0.04 1.49 1.46 1njfB1 ILE 125 HG13 0.24 0.01 -0.35 -0.04 1.21 1.07 1njfB1 ILE 125 HG23 0.08 -0.02 -0.18 -0.04 0.93 0.77 1njfB1 ILE 125 HD13 0.13 0.02 -0.10 -0.04 0.88 0.88 1njfB1 ASP 126 H 0.07 0.57 0.34 -0.55 8.40 8.83 1njfB1 ASP 126 HA 0.09 0.04 0.71 -0.75 4.63 4.71 1njfB1 ASP 126 HB2 0.05 0.09 0.06 -0.04 2.71 2.86 1njfB1 ASP 126 HB3 0.04 -0.05 0.15 -0.04 2.70 2.80 1njfB1 GLU 127 H 0.10 0.13 0.10 -0.55 8.60 8.39 1njfB1 GLU 127 HA 0.19 -0.11 0.47 -0.75 4.29 4.09 1njfB1 GLU 127 HB2 -0.02 0.06 -0.04 -0.04 2.09 2.04 1njfB1 GLU 127 HB3 -0.18 0.03 0.17 -0.04 1.99 1.97 1njfB1 GLU 127 HG2 0.07 -0.05 -0.08 -0.04 2.34 2.24 1njfB1 GLU 127 HG3 0.04 0.07 -0.02 -0.04 2.34 2.39 1njfB1 VAL 128 H 0.14 0.55 0.10 -0.55 8.24 8.47 1njfB1 VAL 128 HA 0.07 0.09 0.24 -0.75 4.13 3.78 1njfB1 VAL 128 HB 0.12 0.09 0.07 -0.04 2.12 2.36 1njfB1 VAL 128 HG13 0.17 0.01 -0.19 -0.04 0.97 0.92 1njfB1 VAL 128 HG23 0.12 0.02 -0.05 -0.04 0.95 1.01 1njfB1 HIS 129 H 0.27 -0.05 -0.31 -0.55 8.41 7.78 1njfB1 HIS 129 HA -0.00 0.17 0.34 -0.75 4.63 4.38 1njfB1 HIS 129 HB2 -0.04 0.09 0.03 -0.04 3.26 3.31 1njfB1 HIS 129 HB3 0.02 -0.01 -0.01 -0.04 3.20 3.15 1njfB1 HIS 129 HD2 -0.01 0.09 -0.15 -0.04 6.97 6.85 1njfB1 HIS 129 HE1 0.03 -0.14 0.09 -0.04 7.75 7.68 1njfB1 MET 130 H -0.37 0.39 -0.52 -0.55 8.47 7.43 1njfB1 MET 130 HA -0.20 0.09 0.49 -0.75 4.52 4.15 1njfB1 MET 130 HB2 -0.37 -0.04 0.04 -0.04 2.15 1.75 1njfB1 MET 130 HB3 -0.12 0.07 -0.29 -0.04 2.03 1.64 1njfB1 MET 130 HG2 -0.08 -0.02 -0.07 -0.04 2.63 2.42 1njfB1 MET 130 HG3 -0.09 0.03 0.05 -0.04 2.56 2.51 1njfB1 MET 130 HE3 -0.04 -0.03 -0.00 -0.04 2.10 1.99 1njfB1 LEU 131 H 0.00 0.27 -0.29 -0.55 8.37 7.80 1njfB1 LEU 131 HA 0.03 -0.04 0.33 -0.75 4.35 3.91 1njfB1 LEU 131 HB2 0.24 0.10 0.00 -0.04 1.64 1.94 1njfB1 LEU 131 HB3 0.12 -0.09 -0.12 -0.04 1.64 1.51 1njfB1 LEU 131 HG 0.08 -0.00 0.07 -0.04 1.64 1.74 1njfB1 LEU 131 HD13 0.07 0.02 -0.11 -0.04 0.93 0.86 1njfB1 LEU 131 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1njfB1 SER 132 H 0.05 0.02 0.14 -0.55 8.46 8.13 1njfB1 SER 132 HA 0.02 0.19 0.47 -0.75 4.49 4.43 1njfB1 SER 132 HB2 0.06 -0.01 0.16 -0.04 3.95 4.12 1njfB1 SER 132 HB3 0.05 0.11 0.14 -0.04 3.93 4.19 1njfB1 ARG 133 H 0.04 0.17 0.17 -0.55 8.46 8.29 1njfB1 ARG 133 HA 0.07 0.15 0.37 -0.75 4.34 4.18 1njfB1 ARG 133 HB2 0.03 0.03 0.19 -0.04 1.90 2.12 1njfB1 ARG 133 HB3 0.07 -0.03 0.09 -0.04 1.80 1.90 1njfB1 ARG 133 HG2 0.06 -0.00 0.00 -0.04 1.67 1.69 1njfB1 ARG 133 HG3 0.02 0.05 0.06 -0.04 1.67 1.75 1njfB1 ARG 133 HD2 0.03 -0.01 0.03 -0.04 3.22 3.22 1njfB1 ARG 133 HD3 0.04 0.01 -0.02 -0.04 3.22 3.21 1njfB1 HIS 134 H 0.16 0.08 -0.09 -0.55 8.41 8.02 1njfB1 HIS 134 HA 0.03 0.12 0.38 -0.75 4.63 4.41 1njfB1 HIS 134 HB2 0.02 0.04 0.07 -0.04 3.26 3.35 1njfB1 HIS 134 HB3 0.02 -0.08 0.06 -0.04 3.20 3.17 1njfB1 HIS 134 HD2 0.02 -0.07 -0.13 -0.04 6.97 6.74 1njfB1 HIS 134 HE1 0.01 0.06 -0.04 -0.04 7.75 7.73 1njfB1 SER 135 H 0.06 0.03 -0.28 -0.55 8.46 7.72 1njfB1 SER 135 HA -0.30 0.16 0.43 -0.75 4.49 4.03 1njfB1 SER 135 HB2 0.04 -0.08 0.02 -0.04 3.95 3.89 1njfB1 SER 135 HB3 -0.01 0.07 -0.06 -0.04 3.93 3.89 1njfB1 PHE 136 H 0.13 0.57 -0.31 -0.55 8.34 8.17 1njfB1 PHE 136 HA -0.07 0.05 0.40 -0.75 4.62 4.25 1njfB1 PHE 136 HB2 -0.03 0.15 -0.10 -0.04 3.15 3.13 1njfB1 PHE 136 HB3 -0.03 0.06 0.10 -0.04 3.06 3.14 1njfB1 PHE 136 HD2 -0.03 0.03 -0.09 -0.04 7.28 7.15 1njfB1 PHE 136 HE2 -0.01 -0.05 -0.08 -0.04 7.38 7.19 1njfB1 PHE 136 HZ -0.02 -0.07 -0.01 -0.04 7.32 7.18 1njfB1 ASN 137 H 0.06 0.58 -0.06 -0.55 8.53 8.56 1njfB1 ASN 137 HA -0.14 -0.00 0.45 -0.75 4.76 4.31 1njfB1 ASN 137 HB2 -0.01 0.09 0.10 -0.04 2.88 3.01 1njfB1 ASN 137 HB3 -0.03 -0.02 0.04 -0.04 2.79 2.74 1njfB1 ASN 137 HD21 0.08 -0.05 -0.02 -0.04 7.03 7.00 1njfB1 ASN 137 HD22 0.06 -0.02 -0.04 -0.04 7.74 7.71 1njfB1 ALA 138 H -0.22 0.31 -0.42 -0.55 8.40 7.52 1njfB1 ALA 138 HA -0.16 0.03 0.43 -0.75 4.34 3.89 1njfB1 ALA 138 HB3 -0.27 0.07 0.02 -0.04 1.41 1.19 1njfB1 LEU 139 H -0.28 0.35 -0.38 -0.55 8.37 7.52 1njfB1 LEU 139 HA -0.37 0.09 0.44 -0.75 4.35 3.76 1njfB1 LEU 139 HB2 -0.26 -0.02 0.08 -0.04 1.64 1.40 1njfB1 LEU 139 HB3 -0.44 0.18 0.18 -0.04 1.64 1.52 1njfB1 LEU 139 HG -0.43 0.00 -0.34 -0.04 1.64 0.83 1njfB1 LEU 139 HD13 -0.55 -0.01 -0.03 -0.04 0.93 0.30 1njfB1 LEU 139 HD23 -0.20 -0.03 -0.07 -0.04 0.89 0.55 1njfB1 LEU 140 H -0.41 0.42 -0.08 -0.55 8.37 7.75 1njfB1 LEU 140 HA -0.31 0.05 0.38 -0.75 4.35 3.72 1njfB1 LEU 140 HB2 -0.42 0.07 0.10 -0.04 1.64 1.35 1njfB1 LEU 140 HB3 -0.18 0.05 0.03 -0.04 1.64 1.50 1njfB1 LEU 140 HG -0.23 -0.06 -0.12 -0.04 1.64 1.18 1njfB1 LEU 140 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.75 1njfB1 LEU 140 HD23 -0.12 0.02 -0.14 -0.04 0.89 0.61 1njfB1 LYS 141 H -0.18 0.66 -0.13 -0.55 8.42 8.22 1njfB1 LYS 141 HA -0.09 -0.04 0.33 -0.75 4.32 3.77 1njfB1 LYS 141 HB2 -0.10 0.15 0.17 -0.04 1.87 2.06 1njfB1 LYS 141 HB3 -0.10 0.17 0.08 -0.04 1.79 1.90 1njfB1 LYS 141 HG2 -0.04 0.02 -0.07 -0.04 1.46 1.33 1njfB1 LYS 141 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 1njfB1 LYS 141 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1njfB1 LYS 141 HD3 -0.03 0.05 0.00 -0.04 1.68 1.66 1njfB1 LYS 141 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1njfB1 LYS 141 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1njfB1 THR 142 H -0.21 0.31 -0.46 -0.55 8.28 7.38 1njfB1 THR 142 HA -0.06 0.07 0.41 -0.75 4.39 4.05 1njfB1 THR 142 HB -0.43 0.10 0.08 -0.04 4.32 4.03 1njfB1 THR 142 HG23 0.02 -0.02 -0.09 -0.04 1.22 1.09 1njfB1 LEU 143 H -0.27 0.36 -0.19 -0.55 8.37 7.72 1njfB1 LEU 143 HA -0.14 0.08 0.51 -0.75 4.35 4.05 1njfB1 LEU 143 HB2 -0.22 0.01 0.14 -0.04 1.64 1.53 1njfB1 LEU 143 HB3 -0.13 -0.01 0.04 -0.04 1.64 1.50 1njfB1 LEU 143 HG -0.56 0.09 -0.01 -0.04 1.64 1.12 1njfB1 LEU 143 HD13 -0.20 -0.04 -0.10 -0.04 0.93 0.55 1njfB1 LEU 143 HD23 -0.08 0.01 -0.03 -0.04 0.89 0.74 1njfB1 GLU 144 H -0.12 0.47 -0.23 -0.55 8.60 8.17 1njfB1 GLU 144 HA -0.06 0.02 0.50 -0.75 4.29 4.00 1njfB1 GLU 144 HB2 -0.07 0.14 0.09 -0.04 2.09 2.20 1njfB1 GLU 144 HB3 -0.05 -0.09 0.02 -0.04 1.99 1.83 1njfB1 GLU 144 HG2 -0.05 -0.04 -0.01 -0.04 2.34 2.20 1njfB1 GLU 144 HG3 -0.09 0.10 -0.06 -0.04 2.34 2.24 1njfB1 GLU 145 H -0.07 0.24 -0.50 -0.55 8.60 7.72 1njfB1 GLU 145 HA -0.05 0.11 0.74 -0.75 4.29 4.34 1njfB1 GLU 145 HB2 -0.02 0.03 0.19 -0.04 2.09 2.25 1njfB1 GLU 145 HB3 -0.02 -0.07 0.09 -0.04 1.99 1.94 1njfB1 GLU 145 HG2 -0.03 0.00 -0.13 -0.04 2.34 2.14 1njfB1 GLU 145 HG3 -0.04 0.02 -0.17 -0.04 2.34 2.11 1njfB1 PRO 146 HA -0.07 0.17 0.48 -0.51 4.44 4.51 1njfB1 PRO 146 HB2 -0.67 -0.09 0.16 -0.04 2.28 1.64 1njfB1 PRO 146 HB3 -0.96 0.02 0.11 -0.04 2.02 1.15 1njfB1 PRO 146 HG2 -0.22 -0.07 0.09 -0.04 2.03 1.79 1njfB1 PRO 146 HG3 -0.15 0.12 0.12 -0.04 2.03 2.07 1njfB1 PRO 146 HD2 -0.12 0.00 -0.02 -0.04 3.68 3.50 1njfB1 PRO 146 HD3 -0.09 0.12 -1.00 -0.04 3.65 2.63 1njfB1 PRO 147 HA 0.08 -0.01 0.48 -0.51 4.44 4.48 1njfB1 PRO 147 HB2 0.15 -0.03 0.07 -0.04 2.28 2.43 1njfB1 PRO 147 HB3 0.39 -0.06 0.14 -0.04 2.02 2.45 1njfB1 PRO 147 HG2 0.21 -0.04 0.06 -0.04 2.03 2.21 1njfB1 PRO 147 HG3 0.35 0.05 0.14 -0.04 2.03 2.53 1njfB1 PRO 147 HD2 0.17 0.04 0.19 -0.04 3.68 4.04 1njfB1 PRO 147 HD3 0.08 0.53 0.28 -0.04 3.65 4.50 1njfB1 GLU 148 H 0.00 0.05 0.22 -0.55 8.60 8.32 1njfB1 GLU 148 HA 0.01 0.19 0.53 -0.75 4.29 4.26 1njfB1 GLU 148 HB2 -0.14 -0.02 0.19 -0.04 2.09 2.07 1njfB1 GLU 148 HB3 -0.71 -0.03 0.15 -0.04 1.99 1.36 1njfB1 GLU 148 HG2 -0.27 0.05 -0.06 -0.04 2.34 2.02 1njfB1 GLU 148 HG3 -0.06 0.02 0.08 -0.04 2.34 2.34 1njfB1 HIS 149 H -0.02 0.08 0.06 -0.55 8.41 7.99 1njfB1 HIS 149 HA 0.42 0.28 0.95 -0.75 4.63 5.52 1njfB1 HIS 149 HB2 0.14 0.08 0.19 -0.04 3.26 3.63 1njfB1 HIS 149 HB3 0.17 0.14 0.27 -0.04 3.20 3.74 1njfB1 HIS 149 HD2 0.05 0.09 0.00 -0.04 6.97 7.07 1njfB1 HIS 149 HE1 0.06 -0.05 0.03 -0.04 7.75 7.75 1njfB1 VAL 150 H 0.14 0.26 -0.42 -0.55 8.24 7.67 1njfB1 VAL 150 HA 0.06 0.32 1.17 -0.75 4.13 4.92 1njfB1 VAL 150 HB 0.02 0.04 0.01 -0.04 2.12 2.15 1njfB1 VAL 150 HG13 -0.42 -0.01 -0.14 -0.04 0.97 0.35 1njfB1 VAL 150 HG23 0.05 -0.03 -0.12 -0.04 0.95 0.81 1njfB1 LYS 151 H -0.11 0.58 0.42 -0.55 8.42 8.75 1njfB1 LYS 151 HA -0.01 0.45 1.07 -0.75 4.32 5.06 1njfB1 LYS 151 HB2 -0.06 -0.14 0.06 -0.04 1.87 1.69 1njfB1 LYS 151 HB3 0.01 -0.04 -0.06 -0.04 1.79 1.66 1njfB1 LYS 151 HG2 -0.39 -0.03 -0.34 -0.04 1.46 0.66 1njfB1 LYS 151 HG3 -0.48 -0.09 -0.14 -0.04 1.46 0.71 1njfB1 LYS 151 HD2 -0.05 0.08 0.02 -0.04 1.69 1.70 1njfB1 LYS 151 HD3 -0.10 0.23 -0.06 -0.04 1.68 1.71 1njfB1 LYS 151 HE2 -1.22 -0.01 -0.16 -0.04 2.99 1.56 1njfB1 LYS 151 HE3 -0.96 -0.12 -0.10 -0.04 2.99 1.77 1njfB1 PHE 152 H 0.22 0.69 0.38 -0.55 8.34 9.08 1njfB1 PHE 152 HA 0.14 0.19 1.12 -0.75 4.62 5.32 1njfB1 PHE 152 HB2 0.04 0.06 0.20 -0.04 3.15 3.41 1njfB1 PHE 152 HB3 0.04 -0.08 0.01 -0.04 3.06 2.98 1njfB1 PHE 152 HD2 -0.01 0.04 -0.08 -0.04 7.28 7.19 1njfB1 PHE 152 HE2 -0.40 0.02 -0.12 -0.04 7.38 6.84 1njfB1 PHE 152 HZ -0.43 -0.01 -0.10 -0.04 7.32 6.74 1njfB1 LEU 153 H 0.20 0.86 0.35 -0.55 8.37 9.23 1njfB1 LEU 153 HA 0.28 0.15 0.92 -0.75 4.35 4.95 1njfB1 LEU 153 HB2 0.14 -0.08 0.18 -0.04 1.64 1.83 1njfB1 LEU 153 HB3 0.24 -0.06 0.03 -0.04 1.64 1.81 1njfB1 LEU 153 HG 0.09 0.07 -0.15 -0.04 1.64 1.61 1njfB1 LEU 153 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 1njfB1 LEU 153 HD23 0.09 0.01 -0.24 -0.04 0.89 0.71 1njfB1 LEU 154 H 0.20 0.85 0.42 -0.55 8.37 9.30 1njfB1 LEU 154 HA 0.17 0.17 1.07 -0.75 4.35 5.01 1njfB1 LEU 154 HB2 0.09 -0.06 0.07 -0.04 1.64 1.70 1njfB1 LEU 154 HB3 0.11 -0.08 0.06 -0.04 1.64 1.69 1njfB1 LEU 154 HG 0.14 0.19 -0.16 -0.04 1.64 1.77 1njfB1 LEU 154 HD13 0.02 -0.00 -0.14 -0.04 0.93 0.76 1njfB1 LEU 154 HD23 0.13 0.00 -0.23 -0.04 0.89 0.75 1njfB1 ALA 155 H 0.14 0.60 0.43 -0.55 8.40 9.03 1njfB1 ALA 155 HA 0.19 0.41 1.02 -0.75 4.34 5.21 1njfB1 ALA 155 HB3 0.13 -0.03 -0.00 -0.04 1.41 1.46 1njfB1 THR 156 H 0.11 0.73 0.41 -0.55 8.28 8.98 1njfB1 THR 156 HA 0.21 -0.08 0.67 -0.75 4.39 4.43 1njfB1 THR 156 HB 0.21 0.04 -0.08 -0.04 4.32 4.46 1njfB1 THR 156 HG23 0.05 0.04 -0.21 -0.04 1.22 1.06 1njfB1 THR 157 H 0.09 0.13 0.19 -0.55 8.28 8.13 1njfB1 THR 157 HA 0.02 0.39 0.83 -0.75 4.39 4.88 1njfB1 THR 157 HB 0.01 0.02 0.15 -0.04 4.32 4.45 1njfB1 THR 157 HG23 0.06 0.04 -0.02 -0.04 1.22 1.26 1njfB1 ASP 158 H -0.37 -0.05 -0.17 -0.55 8.40 7.26 1njfB1 ASP 158 HA -0.14 0.24 0.81 -0.75 4.63 4.79 1njfB1 ASP 158 HB2 -0.32 0.03 -0.15 -0.04 2.71 2.23 1njfB1 ASP 158 HB3 -0.92 -0.02 0.12 -0.04 2.70 1.85 1njfB1 PRO 159 HA -0.01 0.08 0.37 -0.51 4.44 4.38 1njfB1 PRO 159 HB2 0.03 0.07 -0.04 -0.04 2.28 2.30 1njfB1 PRO 159 HB3 0.03 0.09 -0.01 -0.04 2.02 2.08 1njfB1 PRO 159 HG2 0.06 0.08 -0.03 -0.04 2.03 2.10 1njfB1 PRO 159 HG3 0.01 0.04 -0.06 -0.04 2.03 1.98 1njfB1 PRO 159 HD2 -0.02 0.15 0.05 -0.04 3.68 3.82 1njfB1 PRO 159 HD3 -0.05 0.13 -0.60 -0.04 3.65 3.09 1njfB1 GLN 160 H -0.03 0.11 -0.13 -0.55 8.47 7.88 1njfB1 GLN 160 HA -0.01 0.12 0.34 -0.75 4.36 4.06 1njfB1 GLN 160 HB2 -0.03 -0.03 -0.04 -0.04 2.15 2.01 1njfB1 GLN 160 HB3 -0.02 0.06 -0.01 -0.04 2.02 2.01 1njfB1 GLN 160 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 1njfB1 GLN 160 HG3 -0.02 0.01 0.01 -0.04 2.39 2.35 1njfB1 GLN 160 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 1njfB1 GLN 160 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 1njfB1 LYS 161 H -0.05 0.14 -0.63 -0.55 8.42 7.32 1njfB1 LYS 161 HA -0.04 0.10 0.47 -0.75 4.32 4.10 1njfB1 LYS 161 HB2 -0.05 0.12 0.06 -0.04 1.87 1.96 1njfB1 LYS 161 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 1njfB1 LYS 161 HG2 -0.03 0.03 0.02 -0.04 1.46 1.44 1njfB1 LYS 161 HG3 -0.03 -0.08 -0.05 -0.04 1.46 1.26 1njfB1 LYS 161 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 1njfB1 LYS 161 HD3 0.10 -0.08 -0.02 -0.04 1.68 1.65 1njfB1 LYS 161 HE2 0.05 0.06 0.04 -0.04 2.99 3.09 1njfB1 LYS 161 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 1njfB1 LEU 162 H 0.00 0.61 -0.34 -0.55 8.37 8.10 1njfB1 LEU 162 HA 0.01 0.17 0.83 -0.75 4.35 4.60 1njfB1 LEU 162 HB2 0.05 0.12 0.13 -0.04 1.64 1.89 1njfB1 LEU 162 HB3 0.12 -0.03 -0.04 -0.04 1.64 1.65 1njfB1 LEU 162 HG 0.07 -0.06 -0.08 -0.04 1.64 1.53 1njfB1 LEU 162 HD13 0.09 -0.03 -0.13 -0.04 0.93 0.81 1njfB1 LEU 162 HD23 0.20 0.01 -0.20 -0.04 0.89 0.86 1njfB1 PRO 163 HA 0.03 0.11 0.36 -0.51 4.44 4.43 1njfB1 PRO 163 HB2 0.15 -0.16 0.00 -0.04 2.28 2.23 1njfB1 PRO 163 HB3 0.08 0.04 0.13 -0.04 2.02 2.22 1njfB1 PRO 163 HG2 0.35 0.06 0.05 -0.04 2.03 2.45 1njfB1 PRO 163 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 1njfB1 PRO 163 HD2 0.44 0.04 0.15 -0.04 3.68 4.28 1njfB1 PRO 163 HD3 -0.10 0.37 0.32 -0.04 3.65 4.20 1njfB1 VAL 164 H 0.02 0.18 0.18 -0.55 8.24 8.08 1njfB1 VAL 164 HA 0.01 0.15 0.54 -0.75 4.13 4.08 1njfB1 VAL 164 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1njfB1 VAL 164 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.91 1njfB1 VAL 164 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 1njfB1 THR 165 H 0.03 0.02 -0.11 -0.55 8.28 7.67 1njfB1 THR 165 HA -0.00 0.14 0.31 -0.75 4.39 4.08 1njfB1 THR 165 HB -0.01 0.11 -0.02 -0.04 4.32 4.36 1njfB1 THR 165 HG23 0.01 -0.01 0.02 -0.04 1.22 1.21 1njfB1 ILE 166 H 0.05 0.03 -0.62 -0.55 8.25 7.16 1njfB1 ILE 166 HA -0.06 0.23 0.57 -0.75 4.18 4.16 1njfB1 ILE 166 HB 0.12 -0.08 -0.05 -0.04 1.89 1.84 1njfB1 ILE 166 HG12 -0.13 -0.03 -0.12 -0.04 1.49 1.16 1njfB1 ILE 166 HG13 -0.09 0.04 -0.15 -0.04 1.21 0.97 1njfB1 ILE 166 HG23 0.12 0.04 -0.22 -0.04 0.93 0.83 1njfB1 ILE 166 HD13 -0.30 0.03 -0.13 -0.04 0.88 0.44 1njfB1 LEU 167 H 0.03 0.46 -0.09 -0.55 8.37 8.22 1njfB1 LEU 167 HA -0.01 -0.01 0.25 -0.75 4.35 3.83 1njfB1 LEU 167 HB2 0.01 -0.02 0.12 -0.04 1.64 1.71 1njfB1 LEU 167 HB3 -0.00 -0.03 -0.03 -0.04 1.64 1.53 1njfB1 LEU 167 HG 0.04 0.10 -0.08 -0.04 1.64 1.66 1njfB1 LEU 167 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1njfB1 LEU 167 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 1njfB1 SER 168 H -0.01 0.57 -0.28 -0.55 8.46 8.20 1njfB1 SER 168 HA -0.03 -0.01 0.33 -0.75 4.49 4.03 1njfB1 SER 168 HB2 -0.01 -0.08 0.06 -0.04 3.95 3.88 1njfB1 SER 168 HB3 -0.01 0.04 0.10 -0.04 3.93 4.02 1njfB1 ARG 169 H -0.03 0.37 -0.69 -0.55 8.46 7.55 1njfB1 ARG 169 HA -0.02 0.14 0.79 -0.75 4.34 4.51 1njfB1 ARG 169 HB2 -0.05 0.04 0.06 -0.04 1.90 1.91 1njfB1 ARG 169 HB3 -0.02 0.00 0.17 -0.04 1.80 1.91 1njfB1 ARG 169 HG2 -0.02 -0.03 -0.12 -0.04 1.67 1.46 1njfB1 ARG 169 HG3 -0.03 0.09 -0.08 -0.04 1.67 1.60 1njfB1 ARG 169 HD2 -0.07 -0.07 -0.14 -0.04 3.22 2.90 1njfB1 ARG 169 HD3 -0.05 0.25 -0.13 -0.04 3.22 3.26 1njfB1 CYS 170 H -0.06 0.50 -0.33 -0.55 8.50 8.06 1njfB1 CYS 170 HA -0.10 0.27 0.87 -0.75 4.58 4.87 1njfB1 CYS 170 HB2 -0.07 0.01 -0.09 -0.04 2.97 2.78 1njfB1 CYS 170 HB3 -0.10 -0.11 -0.35 -0.04 2.97 2.37 1njfB1 LEU 171 H -0.33 0.57 0.30 -0.55 8.37 8.37 1njfB1 LEU 171 HA -0.37 0.08 0.66 -0.75 4.35 3.96 1njfB1 LEU 171 HB2 -1.08 0.04 0.13 -0.04 1.64 0.69 1njfB1 LEU 171 HB3 -0.59 -0.03 0.27 -0.04 1.64 1.25 1njfB1 LEU 171 HG -0.55 -0.02 -0.21 -0.04 1.64 0.82 1njfB1 LEU 171 HD13 -0.41 -0.01 0.05 -0.04 0.93 0.52 1njfB1 LEU 171 HD23 -0.23 0.00 -0.02 -0.04 0.89 0.60 1njfB1 GLN 172 H -0.30 0.18 0.18 -0.55 8.47 7.99 1njfB1 GLN 172 HA -0.31 0.15 0.82 -0.75 4.36 4.27 1njfB1 GLN 172 HB2 -0.11 -0.02 0.05 -0.04 2.15 2.03 1njfB1 GLN 172 HB3 -0.33 -0.09 -0.06 -0.04 2.02 1.50 1njfB1 GLN 172 HG2 -0.14 -0.06 -0.15 -0.04 2.40 2.02 1njfB1 GLN 172 HG3 -0.13 0.30 -0.00 -0.04 2.39 2.52 1njfB1 GLN 172 HE21 0.01 -0.08 -0.07 -0.04 6.97 6.79 1njfB1 GLN 172 HE22 -0.04 0.17 -0.03 -0.04 7.69 7.74 1njfB1 PHE 173 H -0.31 0.43 0.29 -0.55 8.34 8.19 1njfB1 PHE 173 HA -0.01 0.09 0.77 -0.75 4.62 4.72 1njfB1 PHE 173 HB2 -0.25 0.12 0.20 -0.04 3.15 3.17 1njfB1 PHE 173 HB3 0.13 -0.11 -0.01 -0.04 3.06 3.03 1njfB1 PHE 173 HD2 -0.17 -0.02 -0.03 -0.04 7.28 7.01 1njfB1 PHE 173 HE2 0.13 -0.02 -0.09 -0.04 7.38 7.36 1njfB1 PHE 173 HZ 0.12 0.07 -0.17 -0.04 7.32 7.29 1njfB1 HIS 174 H 0.31 0.21 0.08 -0.55 8.41 8.47 1njfB1 HIS 174 HA 0.11 0.19 1.03 -0.75 4.63 5.20 1njfB1 HIS 174 HB2 0.05 -0.01 0.12 -0.04 3.26 3.38 1njfB1 HIS 174 HB3 0.04 0.03 -0.02 -0.04 3.20 3.21 1njfB1 HIS 174 HD2 0.01 -0.03 -0.09 -0.04 6.97 6.81 1njfB1 HIS 174 HE1 -0.09 0.09 -0.18 -0.04 7.75 7.53 1njfB1 LEU 175 H 0.14 0.58 0.26 -0.55 8.37 8.80 1njfB1 LEU 175 HA 0.12 -0.03 0.60 -0.75 4.35 4.28 1njfB1 LEU 175 HB2 0.08 0.04 0.10 -0.04 1.64 1.82 1njfB1 LEU 175 HB3 0.05 0.13 -0.06 -0.04 1.64 1.72 1njfB1 LEU 175 HG 0.05 -0.03 -0.03 -0.04 1.64 1.59 1njfB1 LEU 175 HD13 0.18 -0.02 -0.12 -0.04 0.93 0.94 1njfB1 LEU 175 HD23 -0.02 0.04 -0.36 -0.04 0.89 0.51 1njfB1 LYS 176 H 0.08 0.09 0.25 -0.55 8.42 8.28 1njfB1 LYS 176 HA 0.06 0.08 0.63 -0.75 4.32 4.34 1njfB1 LYS 176 HB2 0.05 0.11 0.10 -0.04 1.87 2.09 1njfB1 LYS 176 HB3 0.05 -0.03 0.19 -0.04 1.79 1.96 1njfB1 LYS 176 HG2 0.10 0.08 0.06 -0.04 1.46 1.66 1njfB1 LYS 176 HG3 0.10 -0.06 0.20 -0.04 1.46 1.66 1njfB1 LYS 176 HD2 0.20 -0.07 0.07 -0.04 1.69 1.85 1njfB1 LYS 176 HD3 0.09 0.02 0.09 -0.04 1.68 1.83 1njfB1 LYS 176 HE2 0.08 -0.00 0.05 -0.04 2.99 3.07 1njfB1 LYS 176 HE3 0.06 0.01 0.06 -0.04 2.99 3.07 1njfB1 ALA 177 H 0.03 0.07 0.20 -0.55 8.40 8.16 1njfB1 ALA 177 HA 0.02 0.08 0.53 -0.75 4.34 4.22 1njfB1 ALA 177 HB3 0.02 0.01 0.11 -0.04 1.41 1.50 1njfB1 LEU 178 H 0.01 0.30 0.26 -0.55 8.37 8.39 1njfB1 LEU 178 HA 0.01 0.10 0.83 -0.75 4.35 4.53 1njfB1 LEU 178 HB2 0.01 0.08 0.13 -0.04 1.64 1.81 1njfB1 LEU 178 HB3 0.00 -0.07 -0.00 -0.04 1.64 1.53 1njfB1 LEU 178 HG 0.01 0.03 0.09 -0.04 1.64 1.74 1njfB1 LEU 178 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 1njfB1 LEU 178 HD23 0.00 0.03 -0.09 -0.04 0.89 0.80 1njfB1 ASP 179 H 0.00 0.11 0.17 -0.55 8.40 8.13 1njfB1 ASP 179 HA 0.01 0.24 0.73 -0.75 4.63 4.86 1njfB1 ASP 179 HB2 0.00 -0.04 0.17 -0.04 2.71 2.80 1njfB1 ASP 179 HB3 0.00 0.13 0.07 -0.04 2.70 2.86 1njfB1 VAL 180 H 0.00 0.21 0.15 -0.55 8.24 8.06 1njfB1 VAL 180 HA 0.00 0.15 0.30 -0.75 4.13 3.83 1njfB1 VAL 180 HB 0.00 -0.03 0.12 -0.04 2.12 2.17 1njfB1 VAL 180 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 1njfB1 VAL 180 HG23 0.00 0.05 0.03 -0.04 0.95 0.99 1njfB1 GLU 181 H 0.00 0.12 -0.11 -0.55 8.60 8.06 1njfB1 GLU 181 HA 0.01 0.10 0.42 -0.75 4.29 4.07 1njfB1 GLU 181 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 1njfB1 GLU 181 HB3 -0.03 0.07 -0.08 -0.04 1.99 1.91 1njfB1 GLU 181 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1njfB1 GLU 181 HG3 -0.02 0.06 0.01 -0.04 2.34 2.35 1njfB1 GLN 182 H 0.00 0.09 -0.24 -0.55 8.47 7.78 1njfB1 GLN 182 HA 0.01 0.08 0.42 -0.75 4.36 4.12 1njfB1 GLN 182 HB2 0.00 0.10 0.12 -0.04 2.15 2.34 1njfB1 GLN 182 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 1njfB1 GLN 182 HG2 -0.02 0.04 0.06 -0.04 2.40 2.44 1njfB1 GLN 182 HG3 -0.01 -0.07 0.07 -0.04 2.39 2.33 1njfB1 GLN 182 HE21 -0.01 0.10 0.14 -0.04 6.97 7.15 1njfB1 GLN 182 HE22 -0.02 -0.03 0.10 -0.04 7.69 7.70 1njfB1 ILE 183 H 0.01 0.46 -0.20 -0.55 8.25 7.97 1njfB1 ILE 183 HA 0.00 0.05 0.39 -0.75 4.18 3.87 1njfB1 ILE 183 HB 0.00 0.08 0.08 -0.04 1.89 2.01 1njfB1 ILE 183 HG12 0.00 -0.05 -0.15 -0.04 1.49 1.25 1njfB1 ILE 183 HG13 0.00 0.14 -0.21 -0.04 1.21 1.10 1njfB1 ILE 183 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.73 1njfB1 ILE 183 HD13 0.00 0.03 -0.33 -0.04 0.88 0.54 1njfB1 ARG 184 H 0.01 0.73 0.00 -0.55 8.46 8.66 1njfB1 ARG 184 HA -0.01 0.03 0.38 -0.75 4.34 3.98 1njfB1 ARG 184 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 1njfB1 ARG 184 HB3 0.03 0.03 0.15 -0.04 1.80 1.98 1njfB1 ARG 184 HG2 0.04 0.00 -0.30 -0.04 1.67 1.37 1njfB1 ARG 184 HG3 0.02 -0.06 -0.20 -0.04 1.67 1.39 1njfB1 ARG 184 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.09 1njfB1 ARG 184 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.14 1njfB1 HIS 185 H 0.11 0.60 -0.22 -0.55 8.41 8.36 1njfB1 HIS 185 HA -0.02 0.01 0.43 -0.75 4.63 4.30 1njfB1 HIS 185 HB2 -0.02 0.11 0.15 -0.04 3.26 3.46 1njfB1 HIS 185 HB3 -0.03 0.08 0.10 -0.04 3.20 3.31 1njfB1 HIS 185 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.93 1njfB1 HIS 185 HE1 -0.05 0.03 -0.02 -0.04 7.75 7.67 1njfB1 GLN 186 H 0.03 0.41 -0.21 -0.55 8.47 8.15 1njfB1 GLN 186 HA -0.07 0.05 0.48 -0.75 4.36 4.06 1njfB1 GLN 186 HB2 -0.00 0.02 0.15 -0.04 2.15 2.28 1njfB1 GLN 186 HB3 -0.03 0.11 0.16 -0.04 2.02 2.22 1njfB1 GLN 186 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 1njfB1 GLN 186 HG3 -0.07 -0.02 -0.10 -0.04 2.39 2.16 1njfB1 GLN 186 HE21 0.17 0.07 0.04 -0.04 6.97 7.21 1njfB1 GLN 186 HE22 0.09 0.03 0.03 -0.04 7.69 7.80 1njfB1 LEU 187 H -0.07 0.45 -0.20 -0.55 8.37 8.01 1njfB1 LEU 187 HA -0.20 0.03 0.43 -0.75 4.35 3.85 1njfB1 LEU 187 HB2 -0.08 0.14 0.13 -0.04 1.64 1.78 1njfB1 LEU 187 HB3 -0.14 -0.06 -0.01 -0.04 1.64 1.40 1njfB1 LEU 187 HG -0.06 0.23 -0.05 -0.04 1.64 1.72 1njfB1 LEU 187 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1njfB1 LEU 187 HD23 -0.10 -0.03 -0.15 -0.04 0.89 0.58 1njfB1 GLU 188 H -0.12 0.42 -0.25 -0.55 8.60 8.10 1njfB1 GLU 188 HA -0.20 0.00 0.39 -0.75 4.29 3.73 1njfB1 GLU 188 HB2 -0.15 0.20 0.21 -0.04 2.09 2.31 1njfB1 GLU 188 HB3 -0.06 -0.02 -0.04 -0.04 1.99 1.83 1njfB1 GLU 188 HG2 0.07 -0.05 0.00 -0.04 2.34 2.32 1njfB1 GLU 188 HG3 -0.00 0.10 0.03 -0.04 2.34 2.42 1njfB1 HIS 189 H -0.16 0.52 -0.05 -0.55 8.41 8.17 1njfB1 HIS 189 HA -0.21 0.01 0.41 -0.75 4.63 4.09 1njfB1 HIS 189 HB2 -0.28 0.01 0.14 -0.04 3.26 3.09 1njfB1 HIS 189 HB3 -0.28 0.10 0.19 -0.04 3.20 3.17 1njfB1 HIS 189 HD2 -0.09 0.03 -0.05 -0.04 6.97 6.81 1njfB1 HIS 189 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.74 1njfB1 ILE 190 H -0.44 0.54 -0.18 -0.55 8.25 7.62 1njfB1 ILE 190 HA -1.59 0.06 0.38 -0.75 4.18 2.28 1njfB1 ILE 190 HB -0.58 0.02 0.12 -0.04 1.89 1.41 1njfB1 ILE 190 HG12 -1.50 -0.00 0.01 -0.04 1.49 -0.04 1njfB1 ILE 190 HG13 -0.51 0.24 0.13 -0.04 1.21 1.02 1njfB1 ILE 190 HG23 -1.36 -0.01 -0.13 -0.04 0.93 -0.61 1njfB1 ILE 190 HD13 -0.29 -0.03 -0.05 -0.04 0.88 0.47 1njfB1 LEU 191 H -0.45 0.59 -0.07 -0.55 8.37 7.89 1njfB1 LEU 191 HA -0.29 0.01 0.44 -0.75 4.35 3.76 1njfB1 LEU 191 HB2 -0.91 0.04 0.11 -0.04 1.64 0.84 1njfB1 LEU 191 HB3 -0.53 0.12 0.02 -0.04 1.64 1.20 1njfB1 LEU 191 HG -0.38 0.27 0.11 -0.04 1.64 1.61 1njfB1 LEU 191 HD13 -0.33 -0.03 -0.09 -0.04 0.93 0.44 1njfB1 LEU 191 HD23 -0.21 -0.02 -0.10 -0.04 0.89 0.51 1njfB1 ASN 192 H -0.27 0.58 -0.22 -0.55 8.53 8.08 1njfB1 ASN 192 HA 0.04 0.01 0.44 -0.75 4.76 4.50 1njfB1 ASN 192 HB2 -0.12 0.12 0.17 -0.04 2.88 3.01 1njfB1 ASN 192 HB3 -0.01 -0.06 0.01 -0.04 2.79 2.70 1njfB1 ASN 192 HD21 0.05 -0.13 -0.07 -0.04 7.03 6.84 1njfB1 ASN 192 HD22 -0.02 -0.04 -0.15 -0.04 7.74 7.49 1njfB1 GLU 193 H -0.35 0.55 -0.06 -0.55 8.60 8.20 1njfB1 GLU 193 HA -0.17 0.01 0.42 -0.75 4.29 3.79 1njfB1 GLU 193 HB2 -0.20 0.08 0.12 -0.04 2.09 2.04 1njfB1 GLU 193 HB3 0.22 -0.05 0.05 -0.04 1.99 2.17 1njfB1 GLU 193 HG2 -0.52 0.25 0.15 -0.04 2.34 2.18 1njfB1 GLU 193 HG3 -0.30 -0.07 -0.01 -0.04 2.34 1.92 1njfB1 GLU 194 H -0.24 0.34 -0.41 -0.55 8.60 7.74 1njfB1 GLU 194 HA -0.08 0.08 0.56 -0.75 4.29 4.10 1njfB1 GLU 194 HB2 -0.13 -0.00 0.11 -0.04 2.09 2.03 1njfB1 GLU 194 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 1njfB1 GLU 194 HG2 -0.02 0.14 -0.01 -0.04 2.34 2.42 1njfB1 GLU 194 HG3 -0.04 -0.13 -0.08 -0.04 2.34 2.04 1njfB1 HIS 195 H -0.22 0.33 -0.35 -0.55 8.41 7.62 1njfB1 HIS 195 HA 0.02 0.01 0.30 -0.75 4.63 4.21 1njfB1 HIS 195 HB2 0.02 0.18 0.17 -0.04 3.26 3.60 1njfB1 HIS 195 HB3 0.02 -0.12 0.19 -0.04 3.20 3.24 1njfB1 HIS 195 HD2 0.03 -0.02 -0.11 -0.04 6.97 6.82 1njfB1 HIS 195 HE1 0.02 -0.09 0.00 -0.04 7.75 7.64 1njfB1 ILE 196 H 0.01 0.42 -0.05 -0.55 8.25 8.08 1njfB1 ILE 196 HA 0.06 0.16 0.83 -0.75 4.18 4.47 1njfB1 ILE 196 HB -0.04 -0.09 0.07 -0.04 1.89 1.78 1njfB1 ILE 196 HG12 0.03 0.09 -0.07 -0.04 1.49 1.50 1njfB1 ILE 196 HG13 0.00 0.07 -0.30 -0.04 1.21 0.94 1njfB1 ILE 196 HG23 0.02 0.06 -0.11 -0.04 0.93 0.86 1njfB1 ILE 196 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 1njfB1 ALA 197 H 0.06 0.20 0.18 -0.55 8.40 8.29 1njfB1 ALA 197 HA 0.05 0.05 0.42 -0.75 4.34 4.11 1njfB1 ALA 197 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1njfB1 HIS 198 H -0.24 0.27 0.23 -0.55 8.41 8.13 1njfB1 HIS 198 HA -0.02 0.16 0.73 -0.75 4.63 4.75 1njfB1 HIS 198 HB2 -0.03 -0.07 -0.00 -0.04 3.26 3.12 1njfB1 HIS 198 HB3 -0.04 0.11 -0.13 -0.04 3.20 3.10 1njfB1 HIS 198 HD2 -0.04 -0.10 -0.21 -0.04 6.97 6.58 1njfB1 HIS 198 HE1 -0.05 0.04 -0.14 -0.04 7.75 7.56 1njfB1 GLU 199 H 0.05 0.51 0.33 -0.55 8.60 8.94 1njfB1 GLU 199 HA -0.06 0.29 0.95 -0.75 4.29 4.72 1njfB1 GLU 199 HB2 0.01 -0.21 0.26 -0.04 2.09 2.10 1njfB1 GLU 199 HB3 -0.01 0.01 0.15 -0.04 1.99 2.10 1njfB1 GLU 199 HG2 -0.03 0.15 -0.01 -0.04 2.34 2.41 1njfB1 GLU 199 HG3 -0.00 0.09 0.06 -0.04 2.34 2.44 1njfB1 PRO 200 HA 0.05 0.09 0.38 -0.51 4.44 4.45 1njfB1 PRO 200 HB2 0.00 -0.01 0.09 -0.04 2.28 2.32 1njfB1 PRO 200 HB3 0.02 0.07 0.07 -0.04 2.02 2.13 1njfB1 PRO 200 HG2 -0.02 0.09 0.10 -0.04 2.03 2.16 1njfB1 PRO 200 HG3 -0.01 0.10 0.09 -0.04 2.03 2.17 1njfB1 PRO 200 HD2 -0.03 0.07 0.26 -0.04 3.68 3.95 1njfB1 PRO 200 HD3 -0.08 0.35 0.31 -0.04 3.65 4.19 1njfB1 ARG 201 H 0.01 0.13 -0.19 -0.55 8.46 7.85 1njfB1 ARG 201 HA 0.01 0.11 0.43 -0.75 4.34 4.13 1njfB1 ARG 201 HB2 0.00 0.07 0.08 -0.04 1.90 2.01 1njfB1 ARG 201 HB3 0.00 -0.07 0.07 -0.04 1.80 1.76 1njfB1 ARG 201 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.52 1njfB1 ARG 201 HG3 0.00 -0.02 -0.09 -0.04 1.67 1.52 1njfB1 ARG 201 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 1njfB1 ARG 201 HD3 0.00 0.05 -0.02 -0.04 3.22 3.21 1njfB1 ALA 202 H 0.02 0.22 -0.22 -0.55 8.40 7.87 1njfB1 ALA 202 HA 0.01 0.07 0.37 -0.75 4.34 4.04 1njfB1 ALA 202 HB3 0.02 0.02 -0.17 -0.04 1.41 1.24 1njfB1 LEU 203 H 0.03 0.35 -0.18 -0.55 8.37 8.03 1njfB1 LEU 203 HA -0.01 0.05 0.35 -0.75 4.35 3.98 1njfB1 LEU 203 HB2 0.03 0.12 0.05 -0.04 1.64 1.79 1njfB1 LEU 203 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.59 1njfB1 LEU 203 HG 0.12 0.03 -0.15 -0.04 1.64 1.60 1njfB1 LEU 203 HD13 -0.09 0.01 -0.19 -0.04 0.93 0.62 1njfB1 LEU 203 HD23 -0.03 -0.02 -0.12 -0.04 0.89 0.68 1njfB1 GLN 204 H 0.01 0.39 -0.28 -0.55 8.47 8.05 1njfB1 GLN 204 HA 0.01 -0.00 0.45 -0.75 4.36 4.06 1njfB1 GLN 204 HB2 0.01 0.01 0.09 -0.04 2.15 2.22 1njfB1 GLN 204 HB3 0.01 0.14 0.14 -0.04 2.02 2.27 1njfB1 GLN 204 HG2 0.00 0.02 -0.24 -0.04 2.40 2.15 1njfB1 GLN 204 HG3 0.01 -0.07 0.01 -0.04 2.39 2.29 1njfB1 GLN 204 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 1njfB1 GLN 204 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 1njfB1 LEU 205 H 0.00 0.45 -0.19 -0.55 8.37 8.09 1njfB1 LEU 205 HA 0.00 0.03 0.38 -0.75 4.35 4.01 1njfB1 LEU 205 HB2 0.00 0.15 0.16 -0.04 1.64 1.92 1njfB1 LEU 205 HB3 0.00 0.02 -0.03 -0.04 1.64 1.58 1njfB1 LEU 205 HG 0.00 0.19 0.07 -0.04 1.64 1.87 1njfB1 LEU 205 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1njfB1 LEU 205 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 1njfB1 LEU 206 H -0.00 0.45 -0.20 -0.55 8.37 8.07 1njfB1 LEU 206 HA -0.01 0.09 0.39 -0.75 4.35 4.07 1njfB1 LEU 206 HB2 -0.02 0.05 0.11 -0.04 1.64 1.74 1njfB1 LEU 206 HB3 -0.02 -0.01 -0.05 -0.04 1.64 1.52 1njfB1 LEU 206 HG -0.01 0.09 -0.04 -0.04 1.64 1.65 1njfB1 LEU 206 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.69 1njfB1 LEU 206 HD23 -0.01 -0.00 -0.16 -0.04 0.89 0.68 1njfB1 ALA 207 H -0.01 0.63 -0.11 -0.55 8.40 8.36 1njfB1 ALA 207 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 1njfB1 ALA 207 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 1njfB1 ARG 208 H -0.00 0.44 -0.44 -0.55 8.46 7.90 1njfB1 ARG 208 HA 0.00 -0.03 0.59 -0.75 4.34 4.15 1njfB1 ARG 208 HB2 0.00 0.17 0.13 -0.04 1.90 2.16 1njfB1 ARG 208 HB3 0.00 -0.02 0.03 -0.04 1.80 1.77 1njfB1 ARG 208 HG2 0.00 -0.10 0.05 -0.04 1.67 1.58 1njfB1 ARG 208 HG3 0.00 0.05 0.03 -0.04 1.67 1.71 1njfB1 ARG 208 HD2 0.00 0.03 -0.08 -0.04 3.22 3.13 1njfB1 ARG 208 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18 1njfB1 ALA 209 H -0.00 0.38 -0.20 -0.55 8.40 8.03 1njfB1 ALA 209 HA 0.00 0.10 0.62 -0.75 4.34 4.31 1njfB1 ALA 209 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1njfB1 ALA 210 H -0.00 0.23 -0.45 -0.55 8.40 7.63 1njfB1 ALA 210 HA 0.00 0.07 0.35 -0.75 4.34 4.01 1njfB1 ALA 210 HB3 -0.00 0.10 0.01 -0.04 1.41 1.47 1njfB1 GLU 211 H 0.00 0.24 -0.51 -0.55 8.60 7.79 1njfB1 GLU 211 HA 0.00 0.04 0.29 -0.75 4.29 3.87 1njfB1 GLU 211 HB2 0.01 0.10 -0.18 -0.04 2.09 1.97 1njfB1 GLU 211 HB3 0.01 -0.05 0.18 -0.04 1.99 2.08 1njfB1 GLU 211 HG2 0.00 0.10 -0.13 -0.04 2.34 2.27 1njfB1 GLU 211 HG3 0.00 0.01 -0.05 -0.04 2.34 2.27 1njfB1 GLY 212 H 0.00 0.13 -0.15 -0.55 8.43 7.87 1njfB1 GLY 212 HA2 0.01 0.29 0.37 -0.51 4.01 4.17 1njfB1 GLY 212 HA3 0.01 0.05 0.48 -0.51 4.01 4.04 1njfB1 SER 213 H 0.01 0.46 -0.67 -0.55 8.46 7.71 1njfB1 SER 213 HA 0.01 0.25 0.87 -0.75 4.49 4.86 1njfB1 SER 213 HB2 0.01 0.15 0.00 -0.04 3.95 4.07 1njfB1 SER 213 HB3 0.01 0.25 0.19 -0.04 3.93 4.33 1njfB1 LEU 214 H 0.00 0.59 0.30 -0.55 8.37 8.71 1njfB1 LEU 214 HA -0.00 0.05 0.47 -0.75 4.35 4.12 1njfB1 LEU 214 HB2 0.00 0.03 0.12 -0.04 1.64 1.75 1njfB1 LEU 214 HB3 0.00 0.08 0.13 -0.04 1.64 1.81 1njfB1 LEU 214 HG 0.00 0.02 -0.05 -0.04 1.64 1.56 1njfB1 LEU 214 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.90 1njfB1 LEU 214 HD23 0.00 0.01 -0.00 -0.04 0.89 0.87 1njfB1 ARG 215 H 0.01 0.19 -0.04 -0.55 8.46 8.06 1njfB1 ARG 215 HA 0.01 0.14 0.43 -0.75 4.34 4.17 1njfB1 ARG 215 HB2 0.01 -0.08 0.16 -0.04 1.90 1.95 1njfB1 ARG 215 HB3 0.01 0.00 0.05 -0.04 1.80 1.83 1njfB1 ARG 215 HG2 0.01 0.06 0.02 -0.04 1.67 1.71 1njfB1 ARG 215 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 1njfB1 ARG 215 HD2 0.01 -0.06 -0.16 -0.04 3.22 2.97 1njfB1 ARG 215 HD3 0.01 0.04 -0.07 -0.04 3.22 3.17 1njfB1 ASP 216 H 0.01 0.12 -0.19 -0.55 8.40 7.79 1njfB1 ASP 216 HA 0.00 0.05 0.42 -0.75 4.63 4.35 1njfB1 ASP 216 HB2 0.00 0.17 0.15 -0.04 2.71 2.99 1njfB1 ASP 216 HB3 0.00 0.08 0.03 -0.04 2.70 2.77 1njfB1 ALA 217 H -0.00 0.29 -0.43 -0.55 8.40 7.70 1njfB1 ALA 217 HA -0.01 0.10 0.35 -0.75 4.34 4.02 1njfB1 ALA 217 HB3 -0.02 0.04 0.03 -0.04 1.41 1.43 1njfB1 LEU 218 H -0.01 0.53 -0.14 -0.55 8.37 8.21 1njfB1 LEU 218 HA -0.04 0.04 0.37 -0.75 4.35 3.97 1njfB1 LEU 218 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 1njfB1 LEU 218 HB3 0.01 -0.13 -0.09 -0.04 1.64 1.38 1njfB1 LEU 218 HG -0.02 0.15 0.06 -0.04 1.64 1.79 1njfB1 LEU 218 HD13 0.05 0.00 -0.15 -0.04 0.93 0.79 1njfB1 LEU 218 HD23 -0.09 -0.01 -0.09 -0.04 0.89 0.66 1njfB1 SER 219 H -0.00 0.46 -0.24 -0.55 8.46 8.13 1njfB1 SER 219 HA 0.00 -0.01 0.43 -0.75 4.49 4.16 1njfB1 SER 219 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 1njfB1 SER 219 HB3 0.00 0.09 0.15 -0.04 3.93 4.13 1njfB1 LEU 220 H -0.01 0.61 -0.19 -0.55 8.37 8.23 1njfB1 LEU 220 HA -0.00 0.04 0.41 -0.75 4.35 4.04 1njfB1 LEU 220 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 1njfB1 LEU 220 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.53 1njfB1 LEU 220 HG -0.00 0.12 0.07 -0.04 1.64 1.79 1njfB1 LEU 220 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 1njfB1 LEU 220 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1njfB1 THR 221 H -0.02 0.57 -0.18 -0.55 8.28 8.10 1njfB1 THR 221 HA -0.03 -0.01 0.38 -0.75 4.39 3.98 1njfB1 THR 221 HB -0.05 0.08 0.13 -0.04 4.32 4.43 1njfB1 THR 221 HG23 -0.09 -0.01 -0.11 -0.04 1.22 0.97 1njfB1 ASP 222 H -0.01 0.62 -0.15 -0.55 8.40 8.30 1njfB1 ASP 222 HA -0.01 0.02 0.40 -0.75 4.63 4.29 1njfB1 ASP 222 HB2 0.00 0.17 0.25 -0.04 2.71 3.09 1njfB1 ASP 222 HB3 0.00 0.03 -0.01 -0.04 2.70 2.68 1njfB1 GLN 223 H -0.00 0.45 -0.25 -0.55 8.47 8.13 1njfB1 GLN 223 HA 0.00 0.03 0.47 -0.75 4.36 4.11 1njfB1 GLN 223 HB2 0.00 -0.01 0.08 -0.04 2.15 2.18 1njfB1 GLN 223 HB3 -0.00 0.10 0.12 -0.04 2.02 2.20 1njfB1 GLN 223 HG2 0.00 0.01 -0.24 -0.04 2.40 2.13 1njfB1 GLN 223 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 1njfB1 GLN 223 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1njfB1 GLN 223 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 1njfB1 ALA 224 H -0.01 0.49 -0.24 -0.55 8.40 8.10 1njfB1 ALA 224 HA -0.00 0.00 0.36 -0.75 4.34 3.95 1njfB1 ALA 224 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1njfB1 ILE 225 H -0.01 0.57 -0.16 -0.55 8.25 8.11 1njfB1 ILE 225 HA 0.00 0.20 0.28 -0.75 4.18 3.91 1njfB1 ILE 225 HB -0.00 0.07 0.12 -0.04 1.89 2.03 1njfB1 ILE 225 HG12 -0.01 -0.04 -0.22 -0.04 1.49 1.18 1njfB1 ILE 225 HG13 -0.02 0.23 -0.00 -0.04 1.21 1.38 1njfB1 ILE 225 HG23 0.00 -0.00 -0.25 -0.04 0.93 0.64 1njfB1 ILE 225 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.66 1njfB1 ALA 226 H 0.00 0.59 -0.05 -0.55 8.40 8.40 1njfB1 ALA 226 HA 0.01 -0.00 0.36 -0.75 4.34 3.95 1njfB1 ALA 226 HB3 0.00 -0.00 0.11 -0.04 1.41 1.48 1njfB1 SER 227 H 0.00 0.57 -0.36 -0.55 8.46 8.12 1njfB1 SER 227 HA 0.00 0.12 0.82 -0.75 4.49 4.68 1njfB1 SER 227 HB2 0.00 -0.09 0.14 -0.04 3.95 3.97 1njfB1 SER 227 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 1njfB1 GLY 228 H 0.00 0.41 -0.37 -0.55 8.43 7.93 1njfB1 GLY 228 HA2 0.00 0.11 0.98 -0.51 4.01 4.60 1njfB1 GLY 228 HA3 0.00 0.02 0.46 -0.51 4.01 3.98 1njfB1 ASP 229 H 0.00 0.22 -0.17 -0.55 8.40 7.91 1njfB1 ASP 229 HA 0.01 0.04 0.31 -0.75 4.63 4.24 1njfB1 ASP 229 HB2 0.01 0.04 -0.13 -0.04 2.71 2.59 1njfB1 ASP 229 HB3 0.01 0.00 0.18 -0.04 2.70 2.84 1njfB1 GLY 230 H 0.01 0.37 -0.30 -0.55 8.43 7.97 1njfB1 GLY 230 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 1njfB1 GLY 230 HA3 0.01 0.02 0.41 -0.51 4.01 3.94 1njfB1 GLN 231 H 0.01 0.65 -0.08 -0.55 8.47 8.50 1njfB1 GLN 231 HA 0.03 0.18 0.77 -0.75 4.36 4.58 1njfB1 GLN 231 HB2 0.02 -0.10 -0.02 -0.04 2.15 2.01 1njfB1 GLN 231 HB3 0.02 0.03 -0.08 -0.04 2.02 1.94 1njfB1 GLN 231 HG2 0.01 0.20 -0.12 -0.04 2.40 2.44 1njfB1 GLN 231 HG3 0.01 -0.09 -0.23 -0.04 2.39 2.04 1njfB1 GLN 231 HE21 0.00 -0.07 -0.05 -0.04 6.97 6.82 1njfB1 GLN 231 HE22 0.01 0.15 -0.04 -0.04 7.69 7.76 1njfB1 VAL 232 H 0.05 0.62 0.18 -0.55 8.24 8.54 1njfB1 VAL 232 HA 0.01 0.23 0.94 -0.75 4.13 4.56 1njfB1 VAL 232 HB 0.06 -0.07 0.21 -0.04 2.12 2.29 1njfB1 VAL 232 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.77 1njfB1 VAL 232 HG23 -0.01 0.04 -0.21 -0.04 0.95 0.72 1njfB1 SER 233 H 0.01 0.30 0.05 -0.55 8.46 8.27 1njfB1 SER 233 HA 0.01 0.13 0.96 -0.75 4.49 4.84 1njfB1 SER 233 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1njfB1 SER 233 HB3 0.01 0.17 -0.06 -0.04 3.93 4.01 1njfB1 THR 234 H 0.00 0.18 0.18 -0.55 8.28 8.09 1njfB1 THR 234 HA 0.01 0.08 0.35 -0.75 4.39 4.07 1njfB1 THR 234 HB 0.00 0.02 0.12 -0.04 4.32 4.42 1njfB1 THR 234 HG23 0.00 0.05 -0.16 -0.04 1.22 1.07 1njfB1 GLN 235 H 0.00 0.07 -0.12 -0.55 8.47 7.88 1njfB1 GLN 235 HA 0.00 0.13 0.39 -0.75 4.36 4.12 1njfB1 GLN 235 HB2 0.00 -0.07 0.07 -0.04 2.15 2.11 1njfB1 GLN 235 HB3 0.00 0.11 -0.08 -0.04 2.02 2.00 1njfB1 GLN 235 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 1njfB1 GLN 235 HG3 0.00 -0.04 0.03 -0.04 2.39 2.34 1njfB1 GLN 235 HE21 0.00 0.04 -0.02 -0.04 6.97 6.95 1njfB1 GLN 235 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.63 1njfB1 ALA 236 H 0.00 0.02 -0.18 -0.55 8.40 7.69 1njfB1 ALA 236 HA 0.00 0.11 0.40 -0.75 4.34 4.10 1njfB1 ALA 236 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 1njfB1 VAL 237 H 0.00 0.55 -0.05 -0.55 8.24 8.19 1njfB1 VAL 237 HA 0.00 0.05 0.36 -0.75 4.13 3.78 1njfB1 VAL 237 HB 0.00 -0.01 0.09 -0.04 2.12 2.16 1njfB1 VAL 237 HG13 0.00 0.02 -0.17 -0.04 0.97 0.79 1njfB1 VAL 237 HG23 0.00 0.00 -0.04 -0.04 0.95 0.87 1njfB1 SER 238 H 0.00 0.65 -0.14 -0.55 8.46 8.43 1njfB1 SER 238 HA 0.00 -0.01 0.35 -0.75 4.49 4.08 1njfB1 SER 238 HB2 0.00 0.13 0.16 -0.04 3.95 4.20 1njfB1 SER 238 HB3 0.00 0.05 0.07 -0.04 3.93 4.00 1njfB1 ALA 239 H 0.00 0.46 -0.32 -0.55 8.40 8.00 1njfB1 ALA 239 HA 0.00 0.01 0.47 -0.75 4.34 4.06 1njfB1 ALA 239 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1njfB1 MET 240 H 0.00 0.59 0.04 -0.55 8.47 8.56 1njfB1 MET 240 HA 0.00 0.01 0.42 -0.75 4.52 4.20 1njfB1 MET 240 HB2 0.00 -0.00 0.06 -0.04 2.15 2.16 1njfB1 MET 240 HB3 0.00 0.05 0.19 -0.04 2.03 2.22 1njfB1 MET 240 HG2 0.00 0.01 -0.32 -0.04 2.63 2.28 1njfB1 MET 240 HG3 0.00 -0.02 -0.05 -0.04 2.56 2.45 1njfB1 MET 240 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.01 1njfB1 LEU 241 H 0.00 0.59 -0.05 -0.55 8.37 8.36 1njfB1 LEU 241 HA 0.00 -0.02 0.40 -0.75 4.35 3.98 1njfB1 LEU 241 HB2 0.00 0.09 0.05 -0.04 1.64 1.74 1njfB1 LEU 241 HB3 0.00 -0.04 0.03 -0.04 1.64 1.58 1njfB1 LEU 241 HG -0.00 -0.02 -0.00 -0.04 1.64 1.58 1njfB1 LEU 241 HD13 -0.00 -0.03 -0.17 -0.04 0.93 0.69 1njfB1 LEU 241 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.83 1njfB1 GLY 242 H 0.00 0.11 -0.76 -0.55 8.43 7.24 1njfB1 GLY 242 HA2 0.00 0.11 0.30 -0.51 4.01 3.91 1njfB1 GLY 242 HA3 0.00 0.00 0.37 -0.51 4.01 3.88 1njfB1 THR 243 H 0.00 0.13 0.08 -0.55 8.28 7.94 1njfB1 THR 243 HA 0.00 0.01 0.21 -0.75 4.39 3.85 1njfB1 THR 243 HB 0.00 -0.02 0.03 -0.04 4.32 4.29 1njfB1 THR 243 HG23 0.00 0.08 -0.31 -0.04 1.22 0.95