============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 34 0.840 0.829 4.859 -39.566 -99.200 -91.000 TRP 37 1.040 10.177 -3.109 -32.772 -99.200 -91.000 TRP6 37 1.020 10.143 -4.788 -31.083 -99.200 -91.000 HIS 44 0.900 15.496 5.269 -13.816 -99.200 -91.000 PHE 46 1.000 11.665 4.766 -21.988 -99.200 -91.000 PHE 64 1.000 19.909 -3.081 -31.491 -99.200 -91.000 TYR 88 0.840 16.098 -3.997 -26.972 -99.200 -91.000 PHE 89 1.000 8.830 -0.854 -22.470 -99.200 -91.000 TRP 93 1.040 -2.284 4.985 -35.545 -99.200 -91.000 TRP6 93 1.020 -2.543 6.652 -33.890 -99.200 -91.000 TYR 94 0.840 -3.860 -1.564 -32.266 -99.200 -91.000 HIS 97 0.900 -7.808 5.461 -29.006 -99.200 -91.000 TRP 98 1.040 1.068 6.189 -31.197 -99.200 -91.000 TRP6 98 1.020 2.348 4.618 -32.423 -99.200 -91.000 PHE 100 1.000 4.108 3.468 -26.108 -99.200 -91.000 PHE 121 1.000 23.933 -7.561 9.197 -99.200 -91.000 PHE 142 1.000 22.593 -10.792 -7.170 -99.200 -91.000 TYR 143 0.840 26.667 -10.967 -15.240 -99.200 -91.000 TRP 151 1.040 13.220 -14.598 4.407 -99.200 -91.000 TRP6 151 1.020 14.698 -13.799 6.075 -99.200 -91.000 TYR 175 0.840 22.711 -6.705 -11.852 -99.200 -91.000 TYR 180 0.840 15.027 -4.837 3.724 -99.200 -91.000 TRP 188 1.040 13.910 -11.985 17.921 -99.200 -91.000 TRP6 188 1.020 15.139 -12.939 16.145 -99.200 -91.000 HIS 191 0.900 8.833 -19.934 15.339 -99.200 -91.000 TYR 194 0.840 13.555 -16.453 13.833 -99.200 -91.000 HIS 200 0.900 22.959 -15.519 -9.441 -99.200 -91.000 HIS 203 0.900 24.592 -24.698 -8.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nj9L1 GLN 1 HA -0.26 -0.02 0.15 -0.75 4.36 3.47 1nj9L1 GLN 1 HB2 -1.05 -0.17 0.07 -0.04 2.15 0.97 1nj9L1 GLN 1 HB3 -0.44 -0.02 0.00 -0.04 2.02 1.52 1nj9L1 GLN 1 HG2 -0.24 0.06 -0.07 -0.04 2.40 2.11 1nj9L1 GLN 1 HG3 -0.21 -0.09 -0.08 -0.04 2.39 1.98 1nj9L1 GLN 1 HE21 -0.10 0.01 -0.01 -0.04 6.97 6.82 1nj9L1 GLN 1 HE22 -0.10 -0.06 -0.03 -0.04 7.69 7.46 1nj9L1 ALA 2 H -0.94 -0.01 -0.01 -0.55 8.40 6.90 1nj9L1 ALA 2 HA -0.18 0.29 0.47 -0.75 4.34 4.16 1nj9L1 ALA 2 HB3 -0.21 -0.10 0.13 -0.04 1.41 1.18 1nj9L1 VAL 3 H -0.05 0.03 0.15 -0.55 8.24 7.82 1nj9L1 VAL 3 HA 0.02 0.23 0.79 -0.75 4.13 4.41 1nj9L1 VAL 3 HB 0.01 -0.05 0.14 -0.04 2.12 2.18 1nj9L1 VAL 3 HG13 0.02 0.03 -0.07 -0.04 0.97 0.91 1nj9L1 VAL 3 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.89 1nj9L1 VAL 4 H 0.08 0.30 0.02 -0.55 8.24 8.08 1nj9L1 VAL 4 HA 0.08 0.32 0.67 -0.75 4.13 4.45 1nj9L1 VAL 4 HB 0.11 0.13 -0.22 -0.04 2.12 2.10 1nj9L1 VAL 4 HG13 0.03 -0.04 -0.30 -0.04 0.97 0.62 1nj9L1 VAL 4 HG23 0.14 0.05 -0.22 -0.04 0.95 0.89 1nj9L1 THR 5 H 0.05 0.64 0.35 -0.55 8.28 8.78 1nj9L1 THR 5 HA 0.06 0.15 0.89 -0.75 4.39 4.73 1nj9L1 THR 5 HB 0.05 -0.10 0.20 -0.04 4.32 4.43 1nj9L1 THR 5 HG23 0.05 0.01 -0.16 -0.04 1.22 1.07 1nj9L1 GLN 6 H 0.06 0.24 0.26 -0.55 8.47 8.48 1nj9L1 GLN 6 HA 0.09 0.34 1.02 -0.75 4.36 5.07 1nj9L1 GLN 6 HB2 0.07 -0.17 0.05 -0.04 2.15 2.06 1nj9L1 GLN 6 HB3 0.09 0.17 0.02 -0.04 2.02 2.26 1nj9L1 GLN 6 HG2 0.02 0.19 0.08 -0.04 2.40 2.65 1nj9L1 GLN 6 HG3 0.04 -0.14 -0.09 -0.04 2.39 2.16 1nj9L1 GLN 6 HE21 0.33 0.22 -0.00 -0.04 6.97 7.47 1nj9L1 GLN 6 HE22 0.25 0.04 0.08 -0.04 7.69 8.03 1nj9L1 GLU 7 H 0.11 0.00 0.17 -0.55 8.60 8.33 1nj9L1 GLU 7 HA 0.05 0.04 0.44 -0.75 4.29 4.07 1nj9L1 GLU 7 HB2 0.06 0.00 -0.18 -0.04 2.09 1.94 1nj9L1 GLU 7 HB3 0.05 0.04 0.03 -0.04 1.99 2.08 1nj9L1 GLU 7 HG2 0.13 0.00 0.29 -0.04 2.34 2.72 1nj9L1 GLU 7 HG3 0.10 0.04 0.12 -0.04 2.34 2.55 1nj9L1 SER 8 H 0.04 0.08 0.19 -0.55 8.46 8.21 1nj9L1 SER 8 HA 0.03 0.26 0.58 -0.75 4.49 4.61 1nj9L1 SER 8 HB2 0.03 -0.03 0.19 -0.04 3.95 4.10 1nj9L1 SER 8 HB3 0.02 -0.01 0.18 -0.04 3.93 4.09 1nj9L1 ALA 9 H 0.03 0.13 0.11 -0.55 8.40 8.12 1nj9L1 ALA 9 HA 0.03 0.09 0.90 -0.75 4.34 4.60 1nj9L1 ALA 9 HB3 0.01 0.02 -0.03 -0.04 1.41 1.38 1nj9L1 LEU 11 H 0.04 0.80 0.24 -0.55 8.37 8.91 1nj9L1 LEU 11 HA 0.02 0.13 0.92 -0.75 4.35 4.66 1nj9L1 LEU 11 HB2 0.03 -0.04 -0.08 -0.04 1.64 1.50 1nj9L1 LEU 11 HB3 0.01 0.04 -0.04 -0.04 1.64 1.61 1nj9L1 LEU 11 HG 0.02 -0.02 -0.23 -0.04 1.64 1.37 1nj9L1 LEU 11 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1nj9L1 LEU 11 HD23 0.01 0.01 0.14 -0.04 0.89 1.01 1nj9L1 THR 12 H 0.01 0.21 0.24 -0.55 8.28 8.19 1nj9L1 THR 12 HA 0.03 0.29 1.11 -0.75 4.39 5.07 1nj9L1 THR 12 HB 0.00 -0.03 0.07 -0.04 4.32 4.32 1nj9L1 THR 12 HG23 0.01 -0.00 0.01 -0.04 1.22 1.21 1nj9L1 THR 13 H 0.03 0.68 0.44 -0.55 8.28 8.88 1nj9L1 THR 13 HA 0.01 0.12 0.64 -0.75 4.39 4.40 1nj9L1 THR 13 HB -0.00 -0.03 -0.41 -0.04 4.32 3.84 1nj9L1 THR 13 HG23 -0.00 0.02 -0.33 -0.04 1.22 0.86 1nj9L1 SER 14 H 0.00 0.18 0.14 -0.55 8.46 8.23 1nj9L1 SER 14 HA 0.03 0.27 0.98 -0.75 4.49 5.02 1nj9L1 SER 14 HB2 0.01 0.02 -0.02 -0.04 3.95 3.91 1nj9L1 SER 14 HB3 0.02 0.11 0.11 -0.04 3.93 4.14 1nj9L1 PRO 15 HA -0.01 0.69 0.55 -0.51 4.44 5.16 1nj9L1 PRO 15 HB2 -0.00 0.00 0.08 -0.04 2.28 2.32 1nj9L1 PRO 15 HB3 -0.01 -0.04 0.12 -0.04 2.02 2.06 1nj9L1 PRO 15 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 1nj9L1 PRO 15 HG3 0.01 -0.08 -0.03 -0.04 2.03 1.89 1nj9L1 PRO 15 HD2 0.02 0.10 0.22 -0.04 3.68 3.98 1nj9L1 PRO 15 HD3 0.03 0.25 0.14 -0.04 3.65 4.03 1nj9L1 GLY 16 H -0.03 0.38 0.08 -0.55 8.43 8.31 1nj9L1 GLY 16 HA2 -0.03 -0.04 0.32 -0.51 4.01 3.75 1nj9L1 GLY 16 HA3 -0.02 0.13 0.65 -0.51 4.01 4.26 1nj9L1 GLU 17 H -0.03 0.50 -0.09 -0.55 8.60 8.43 1nj9L1 GLU 17 HA -0.03 0.18 0.92 -0.75 4.29 4.61 1nj9L1 GLU 17 HB2 -0.02 0.31 0.16 -0.04 2.09 2.50 1nj9L1 GLU 17 HB3 -0.03 -0.01 0.02 -0.04 1.99 1.93 1nj9L1 GLU 17 HG2 -0.01 0.05 -0.08 -0.04 2.34 2.25 1nj9L1 GLU 17 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1nj9L1 THR 18 H -0.04 0.21 0.23 -0.55 8.28 8.13 1nj9L1 THR 18 HA -0.08 0.23 1.15 -0.75 4.39 4.93 1nj9L1 THR 18 HB -0.04 -0.01 0.18 -0.04 4.32 4.41 1nj9L1 THR 18 HG23 -0.06 0.01 -0.27 -0.04 1.22 0.86 1nj9L1 VAL 19 H -0.11 0.70 0.38 -0.55 8.24 8.66 1nj9L1 VAL 19 HA -0.05 0.19 1.03 -0.75 4.13 4.54 1nj9L1 VAL 19 HB -0.05 0.02 -0.12 -0.04 2.12 1.94 1nj9L1 VAL 19 HG13 -0.10 -0.01 -0.01 -0.04 0.97 0.81 1nj9L1 VAL 19 HG23 -0.08 -0.01 -0.28 -0.04 0.95 0.55 1nj9L1 THR 20 H -0.04 0.20 0.14 -0.55 8.28 8.02 1nj9L1 THR 20 HA -0.09 0.25 1.11 -0.75 4.39 4.90 1nj9L1 THR 20 HB -0.02 -0.02 0.08 -0.04 4.32 4.32 1nj9L1 THR 20 HG23 -0.01 -0.01 -0.26 -0.04 1.22 0.91 1nj9L1 LEU 21 H -0.12 0.60 0.21 -0.55 8.37 8.52 1nj9L1 LEU 21 HA 0.04 0.11 0.86 -0.75 4.35 4.60 1nj9L1 LEU 21 HB2 -0.30 0.04 0.15 -0.04 1.64 1.48 1nj9L1 LEU 21 HB3 0.16 0.01 0.05 -0.04 1.64 1.81 1nj9L1 LEU 21 HG -0.05 -0.02 -0.13 -0.04 1.64 1.40 1nj9L1 LEU 21 HD13 -0.27 -0.02 -0.24 -0.04 0.93 0.36 1nj9L1 LEU 21 HD23 -0.19 0.01 -0.05 -0.04 0.89 0.62 1nj9L1 THR 22 H 0.17 0.14 0.22 -0.55 8.28 8.26 1nj9L1 THR 22 HA 0.25 0.31 1.06 -0.75 4.39 5.25 1nj9L1 THR 22 HB 0.12 -0.04 -0.00 -0.04 4.32 4.36 1nj9L1 THR 22 HG23 0.07 0.01 -0.26 -0.04 1.22 0.99 1nj9L1 CYS 23 H 0.18 0.32 0.18 -0.55 8.50 8.64 1nj9L1 CYS 23 HA 0.06 0.36 0.81 -0.75 4.58 5.06 1nj9L1 CYS 23 HB2 -0.23 0.04 -0.16 -0.04 2.97 2.59 1nj9L1 CYS 23 HB3 0.04 -0.07 0.15 -0.04 2.97 3.04 1nj9L1 ARG 24 H 0.06 0.70 0.38 -0.55 8.46 9.04 1nj9L1 ARG 24 HA 0.06 0.15 1.17 -0.75 4.34 4.97 1nj9L1 ARG 24 HB2 0.05 -0.04 0.02 -0.04 1.90 1.90 1nj9L1 ARG 24 HB3 0.05 -0.06 0.17 -0.04 1.80 1.92 1nj9L1 ARG 24 HG2 0.04 0.25 0.05 -0.04 1.67 1.97 1nj9L1 ARG 24 HG3 0.04 -0.05 -0.01 -0.04 1.67 1.61 1nj9L1 ARG 24 HD2 0.03 0.05 -0.12 -0.04 3.22 3.14 1nj9L1 ARG 24 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.11 1nj9L1 SER 25 H 0.05 0.50 0.41 -0.55 8.46 8.88 1nj9L1 SER 25 HA 0.11 0.11 0.79 -0.75 4.49 4.74 1nj9L1 SER 25 HB2 0.08 -0.03 0.02 -0.04 3.95 3.98 1nj9L1 SER 25 HB3 0.07 0.29 0.13 -0.04 3.93 4.37 1nj9L1 SER 26 H 0.03 0.14 0.16 -0.55 8.46 8.25 1nj9L1 SER 26 HA 0.01 0.19 0.66 -0.75 4.49 4.59 1nj9L1 SER 26 HB2 -0.02 0.06 0.13 -0.04 3.95 4.07 1nj9L1 SER 26 HB3 -0.00 0.13 0.17 -0.04 3.93 4.18 1nj9L1 THR 27 H 0.01 0.12 0.12 -0.55 8.28 7.99 1nj9L1 THR 27 HA 0.02 0.17 0.54 -0.75 4.39 4.36 1nj9L1 THR 27 HB 0.01 -0.05 0.04 -0.04 4.32 4.28 1nj9L1 THR 27 HG23 0.01 0.04 -0.03 -0.04 1.22 1.20 1nj9L1 GLY 27 H 0.03 0.18 -0.63 -0.55 8.43 7.46 1nj9L1 GLY 27 HA2 0.02 0.04 0.20 -0.51 4.01 3.76 1nj9L1 GLY 27 HA3 0.01 0.17 0.97 -0.51 4.01 4.65 1nj9L1 THR 27 H 0.01 0.12 0.12 -0.55 8.28 7.99 1nj9L1 THR 27 HA 0.02 0.17 0.54 -0.75 4.39 4.36 1nj9L1 THR 27 HB 0.01 -0.05 0.04 -0.04 4.32 4.28 1nj9L1 THR 27 HG23 0.01 0.04 -0.03 -0.04 1.22 1.20 1nj9L1 ILE 27 H 0.02 0.34 0.26 -0.55 8.25 8.32 1nj9L1 ILE 27 HA -0.01 0.03 0.62 -0.75 4.18 4.06 1nj9L1 ILE 27 HB 0.03 0.09 -0.08 -0.04 1.89 1.89 1nj9L1 ILE 27 HG12 0.02 0.00 -0.17 -0.04 1.49 1.30 1nj9L1 ILE 27 HG13 -0.03 0.01 -0.03 -0.04 1.21 1.12 1nj9L1 ILE 27 HG23 0.04 0.02 -0.10 -0.04 0.93 0.84 1nj9L1 ILE 27 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 1nj9L1 THR 28 H -0.05 0.16 0.14 -0.55 8.28 7.98 1nj9L1 THR 28 HA -0.01 0.32 0.97 -0.75 4.39 4.91 1nj9L1 THR 28 HB -0.04 -0.16 0.18 -0.04 4.32 4.25 1nj9L1 THR 28 HG23 -0.01 0.05 -0.17 -0.04 1.22 1.05 1nj9L1 SER 29 H -0.04 0.24 0.16 -0.55 8.46 8.27 1nj9L1 SER 29 HA -0.05 0.09 0.40 -0.75 4.49 4.17 1nj9L1 SER 29 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 1nj9L1 SER 29 HB3 0.01 0.08 0.12 -0.04 3.93 4.10 1nj9L1 ASP 30 H -0.16 0.05 -0.36 -0.55 8.40 7.38 1nj9L1 ASP 30 HA -0.54 0.14 0.46 -0.75 4.63 3.93 1nj9L1 ASP 30 HB2 -0.12 -0.04 0.01 -0.04 2.71 2.53 1nj9L1 ASP 30 HB3 -0.11 0.06 0.10 -0.04 2.70 2.72 1nj9L1 ASN 31 H -0.31 0.26 -0.52 -0.55 8.53 7.42 1nj9L1 ASN 31 HA -0.25 0.57 0.91 -0.75 4.76 5.24 1nj9L1 ASN 31 HB2 -0.14 0.19 0.10 -0.04 2.88 2.98 1nj9L1 ASN 31 HB3 -0.23 -0.15 0.10 -0.04 2.79 2.47 1nj9L1 ASN 31 HD21 -0.20 -0.07 -0.07 -0.04 7.03 6.65 1nj9L1 ASN 31 HD22 -0.47 0.71 0.10 -0.04 7.74 8.04 1nj9L1 TYR 32 H -0.43 0.21 -0.17 -0.55 8.29 7.34 1nj9L1 TYR 32 HA 0.04 0.00 0.30 -0.75 4.56 4.15 1nj9L1 TYR 32 HB2 -0.03 0.11 -0.01 -0.04 3.06 3.09 1nj9L1 TYR 32 HB3 0.06 -0.08 0.11 -0.04 2.98 3.02 1nj9L1 TYR 32 HD2 -0.38 -0.02 -0.10 -0.04 7.15 6.61 1nj9L1 TYR 32 HE2 -0.23 -0.04 -0.05 -0.04 6.85 6.49 1nj9L1 ALA 33 H 0.07 0.01 -0.22 -0.55 8.40 7.70 1nj9L1 ALA 33 HA 0.13 0.33 0.50 -0.75 4.34 4.55 1nj9L1 ALA 33 HB3 0.09 -0.02 -0.01 -0.04 1.41 1.42 1nj9L1 ASN 34 H 0.15 0.41 0.40 -0.55 8.53 8.95 1nj9L1 ASN 34 HA 0.18 0.18 0.90 -0.75 4.76 5.26 1nj9L1 ASN 34 HB2 0.06 -0.05 0.08 -0.04 2.88 2.93 1nj9L1 ASN 34 HB3 0.03 0.07 0.15 -0.04 2.79 3.00 1nj9L1 ASN 34 HD21 0.02 -0.05 -0.23 -0.04 7.03 6.73 1nj9L1 ASN 34 HD22 0.04 0.02 -0.03 -0.04 7.74 7.73 1nj9L1 TRP 35 H 0.31 0.68 0.40 -0.55 7.97 8.82 1nj9L1 TRP 35 HA 0.16 0.31 1.20 -0.75 4.62 5.54 1nj9L1 TRP 35 HB2 0.08 -0.06 0.11 -0.04 3.23 3.33 1nj9L1 TRP 35 HB3 0.13 0.05 -0.06 -0.04 3.23 3.31 1nj9L1 TRP 35 HD1 0.09 0.04 -0.34 -0.04 7.22 6.97 1nj9L1 TRP 35 HE1 0.07 -0.03 -0.27 -0.04 10.20 9.93 1nj9L1 TRP 35 HE3 0.18 0.09 -0.22 -0.04 7.59 7.60 1nj9L1 TRP 35 HZ2 0.06 0.00 -0.54 -0.04 7.44 6.92 1nj9L1 TRP 35 HZ3 0.09 0.01 -0.19 -0.04 7.13 7.00 1nj9L1 TRP 35 HH2 0.05 0.03 -0.37 -0.04 7.19 6.85 1nj9L1 VAL 36 H 0.37 0.71 0.34 -0.55 8.24 9.11 1nj9L1 VAL 36 HA 0.19 0.11 1.27 -0.75 4.13 4.95 1nj9L1 VAL 36 HB 0.30 0.05 -0.03 -0.04 2.12 2.40 1nj9L1 VAL 36 HG13 0.11 -0.03 -0.21 -0.04 0.97 0.80 1nj9L1 VAL 36 HG23 0.30 -0.02 -0.09 -0.04 0.95 1.10 1nj9L1 GLN 37 H 0.10 1.03 0.44 -0.55 8.47 9.50 1nj9L1 GLN 37 HA -0.14 0.21 1.07 -0.75 4.36 4.74 1nj9L1 GLN 37 HB2 -0.07 -0.03 -0.10 -0.04 2.15 1.91 1nj9L1 GLN 37 HB3 -0.11 -0.02 0.03 -0.04 2.02 1.88 1nj9L1 GLN 37 HG2 -0.43 -0.03 -0.16 -0.04 2.40 1.74 1nj9L1 GLN 37 HG3 -0.61 -0.01 -0.12 -0.04 2.39 1.61 1nj9L1 GLN 37 HE21 0.02 -0.03 -0.08 -0.04 6.97 6.84 1nj9L1 GLN 37 HE22 0.18 -0.01 -0.11 -0.04 7.69 7.71 1nj9L1 GLU 38 H -0.29 0.59 0.23 -0.55 8.60 8.59 1nj9L1 GLU 38 HA -0.51 0.41 1.09 -0.75 4.29 4.52 1nj9L1 GLU 38 HB2 -1.68 -0.03 -0.12 -0.04 2.09 0.22 1nj9L1 GLU 38 HB3 -0.25 0.07 0.14 -0.04 1.99 1.91 1nj9L1 GLU 38 HG2 -0.24 -0.09 -0.20 -0.04 2.34 1.77 1nj9L1 GLU 38 HG3 -0.52 0.07 -0.32 -0.04 2.34 1.54 1nj9L1 LYS 39 H -0.20 0.58 0.21 -0.55 8.42 8.46 1nj9L1 LYS 39 HA -0.12 0.14 0.67 -0.75 4.32 4.26 1nj9L1 LYS 39 HB2 -0.09 -0.02 0.12 -0.04 1.87 1.84 1nj9L1 LYS 39 HB3 -0.07 0.03 0.00 -0.04 1.79 1.71 1nj9L1 LYS 39 HG2 -0.11 -0.07 -0.07 -0.04 1.46 1.17 1nj9L1 LYS 39 HG3 -0.05 -0.02 -0.02 -0.04 1.46 1.33 1nj9L1 LYS 39 HD2 -0.05 0.05 0.15 -0.04 1.69 1.80 1nj9L1 LYS 39 HD3 -0.07 -0.04 -0.18 -0.04 1.68 1.35 1nj9L1 LYS 39 HE2 0.02 0.11 0.03 -0.04 2.99 3.10 1nj9L1 LYS 39 HE3 -0.01 -0.16 0.01 -0.04 2.99 2.79 1nj9L1 PRO 40 HA -0.04 -0.02 0.40 -0.51 4.44 4.27 1nj9L1 PRO 40 HB2 -0.01 0.04 0.24 -0.04 2.28 2.51 1nj9L1 PRO 40 HB3 0.02 0.03 0.16 -0.04 2.02 2.20 1nj9L1 PRO 40 HG2 0.02 0.07 0.07 -0.04 2.03 2.15 1nj9L1 PRO 40 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 1nj9L1 PRO 40 HD2 -0.03 0.14 0.14 -0.04 3.68 3.89 1nj9L1 PRO 40 HD3 -0.06 0.17 0.37 -0.04 3.65 4.08 1nj9L1 ASP 41 H -0.14 0.38 0.39 -0.55 8.40 8.48 1nj9L1 ASP 41 HA -0.40 0.13 0.52 -0.75 4.63 4.13 1nj9L1 ASP 41 HB2 -0.13 -0.02 0.03 -0.04 2.71 2.54 1nj9L1 ASP 41 HB3 -0.18 -0.00 0.15 -0.04 2.70 2.63 1nj9L1 HIS 42 H -0.09 0.13 0.20 -0.55 8.41 8.10 1nj9L1 HIS 42 HA -0.04 0.04 0.29 -0.75 4.63 4.16 1nj9L1 HIS 42 HB2 0.06 0.05 0.19 -0.04 3.26 3.52 1nj9L1 HIS 42 HB3 0.07 0.00 0.09 -0.04 3.20 3.31 1nj9L1 HIS 42 HD2 0.02 0.03 -0.10 -0.04 6.97 6.87 1nj9L1 HIS 42 HE1 0.02 0.03 -0.07 -0.04 7.75 7.68 1nj9L1 LEU 43 H -0.11 0.14 -0.20 -0.55 8.37 7.66 1nj9L1 LEU 43 HA 0.04 0.12 0.72 -0.75 4.35 4.48 1nj9L1 LEU 43 HB2 -0.08 -0.04 -0.06 -0.04 1.64 1.42 1nj9L1 LEU 43 HB3 -0.08 -0.10 0.13 -0.04 1.64 1.55 1nj9L1 LEU 43 HG -0.04 -0.01 -0.04 -0.04 1.64 1.51 1nj9L1 LEU 43 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.75 1nj9L1 LEU 43 HD23 0.01 0.02 -0.01 -0.04 0.89 0.88 1nj9L1 PHE 44 H 0.23 0.17 0.20 -0.55 8.34 8.39 1nj9L1 PHE 44 HA -0.01 0.40 1.03 -0.75 4.62 5.28 1nj9L1 PHE 44 HB2 -0.03 -0.01 0.11 -0.04 3.15 3.17 1nj9L1 PHE 44 HB3 -0.03 -0.03 -0.09 -0.04 3.06 2.87 1nj9L1 PHE 44 HD2 -0.02 0.06 -0.12 -0.04 7.28 7.16 1nj9L1 PHE 44 HE2 -0.10 -0.01 -0.12 -0.04 7.38 7.12 1nj9L1 PHE 44 HZ -0.23 0.01 -0.09 -0.04 7.32 6.97 1nj9L1 SER 45 H 0.14 0.56 0.40 -0.55 8.46 9.00 1nj9L1 SER 45 HA 0.07 0.04 0.61 -0.75 4.49 4.46 1nj9L1 SER 45 HB2 0.01 0.09 -0.02 -0.04 3.95 4.00 1nj9L1 SER 45 HB3 0.02 0.06 0.09 -0.04 3.93 4.07 1nj9L1 GLY 46 H 0.04 0.14 0.16 -0.55 8.43 8.22 1nj9L1 GLY 46 HA2 0.09 0.05 0.66 -0.51 4.01 4.30 1nj9L1 GLY 46 HA3 0.04 0.02 0.31 -0.51 4.01 3.87 1nj9L1 LEU 47 H 0.12 0.59 0.45 -0.55 8.37 8.99 1nj9L1 LEU 47 HA -0.02 0.17 0.91 -0.75 4.35 4.65 1nj9L1 LEU 47 HB2 0.06 -0.07 -0.18 -0.04 1.64 1.40 1nj9L1 LEU 47 HB3 0.15 -0.02 -0.06 -0.04 1.64 1.68 1nj9L1 LEU 47 HG -0.22 0.04 -0.18 -0.04 1.64 1.24 1nj9L1 LEU 47 HD13 -0.54 -0.00 -0.08 -0.04 0.93 0.26 1nj9L1 LEU 47 HD23 -0.09 -0.02 -0.21 -0.04 0.89 0.52 1nj9L1 ILE 48 H 0.19 0.25 0.32 -0.55 8.25 8.46 1nj9L1 ILE 48 HA 0.09 0.41 0.70 -0.75 4.18 4.63 1nj9L1 ILE 48 HB 0.24 -0.18 -0.10 -0.04 1.89 1.81 1nj9L1 ILE 48 HG12 0.03 -0.25 -0.75 -0.04 1.49 0.47 1nj9L1 ILE 48 HG13 -0.05 -0.13 -0.24 -0.04 1.21 0.75 1nj9L1 ILE 48 HG23 0.10 0.05 -0.13 -0.04 0.93 0.90 1nj9L1 ILE 48 HD13 0.04 0.14 0.01 -0.04 0.88 1.03 1nj9L1 GLY 49 H 0.10 0.42 0.08 -0.55 8.43 8.48 1nj9L1 GLY 49 HA2 0.16 0.21 0.99 -0.51 4.01 4.86 1nj9L1 GLY 49 HA3 0.10 -0.01 0.32 -0.51 4.01 3.91 1nj9L1 VAL 50 H 0.13 0.19 0.07 -0.55 8.24 8.09 1nj9L1 VAL 50 HA 0.16 0.05 0.30 -0.75 4.13 3.88 1nj9L1 VAL 50 HB 0.08 -0.12 0.02 -0.04 2.12 2.05 1nj9L1 VAL 50 HG13 0.08 0.02 0.13 -0.04 0.97 1.16 1nj9L1 VAL 50 HG23 0.06 0.00 -0.07 -0.04 0.95 0.90 1nj9L1 ASN 51 H 0.17 0.46 -0.62 -0.55 8.53 8.00 1nj9L1 ASN 51 HA 0.18 0.02 0.12 -0.75 4.76 4.33 1nj9L1 ASN 51 HB2 0.09 0.15 0.03 -0.04 2.88 3.10 1nj9L1 ASN 51 HB3 0.10 -0.04 0.01 -0.04 2.79 2.82 1nj9L1 ASN 51 HD21 0.01 -0.04 -0.29 -0.04 7.03 6.66 1nj9L1 ASN 51 HD22 0.04 0.02 -0.22 -0.04 7.74 7.54 1nj9L1 ASN 52 H 0.11 0.22 -0.80 -0.55 8.53 7.52 1nj9L1 ASN 52 HA 0.07 0.18 0.68 -0.75 4.76 4.94 1nj9L1 ASN 52 HB2 0.05 -0.05 -0.02 -0.04 2.88 2.81 1nj9L1 ASN 52 HB3 0.06 0.04 -0.07 -0.04 2.79 2.78 1nj9L1 ASN 52 HD21 0.07 -0.15 0.15 -0.04 7.03 7.05 1nj9L1 ASN 52 HD22 0.06 -0.12 -0.08 -0.04 7.74 7.56 1nj9L1 ALA 53 H 0.06 0.04 0.03 -0.55 8.40 7.99 1nj9L1 ALA 53 HA 0.04 -0.04 0.38 -0.75 4.34 3.96 1nj9L1 ALA 53 HB3 0.05 -0.03 -0.07 -0.04 1.41 1.32 1nj9L1 ARG 54 H 0.04 -0.00 0.16 -0.55 8.46 8.10 1nj9L1 ARG 54 HA 0.05 0.29 0.88 -0.75 4.34 4.80 1nj9L1 ARG 54 HB2 0.04 -0.13 0.20 -0.04 1.90 1.96 1nj9L1 ARG 54 HB3 0.04 0.05 0.03 -0.04 1.80 1.89 1nj9L1 ARG 54 HG2 0.05 0.07 0.04 -0.04 1.67 1.78 1nj9L1 ARG 54 HG3 0.04 -0.10 0.05 -0.04 1.67 1.62 1nj9L1 ARG 54 HD2 0.07 0.17 0.07 -0.04 3.22 3.49 1nj9L1 ARG 54 HD3 0.04 0.02 0.10 -0.04 3.22 3.34 1nj9L1 PRO 55 HA 0.03 0.31 1.28 -0.51 4.44 5.55 1nj9L1 PRO 55 HB2 0.02 -0.01 0.12 -0.04 2.28 2.38 1nj9L1 PRO 55 HB3 0.02 0.02 -0.12 -0.04 2.02 1.90 1nj9L1 PRO 55 HG2 0.03 0.00 0.06 -0.04 2.03 2.07 1nj9L1 PRO 55 HG3 0.03 0.15 0.05 -0.04 2.03 2.23 1nj9L1 PRO 55 HD2 0.03 0.00 0.23 -0.04 3.68 3.91 1nj9L1 PRO 55 HD3 0.04 0.31 -0.08 -0.04 3.65 3.88 1nj9L1 PRO 56 HA 0.01 0.20 0.83 -0.51 4.44 4.98 1nj9L1 PRO 56 HB2 0.01 0.03 -0.01 -0.04 2.28 2.26 1nj9L1 PRO 56 HB3 0.01 0.00 0.11 -0.04 2.02 2.11 1nj9L1 PRO 56 HG2 0.02 0.14 0.04 -0.04 2.03 2.18 1nj9L1 PRO 56 HG3 0.02 0.02 -0.10 -0.04 2.03 1.92 1nj9L1 PRO 56 HD2 0.02 0.21 0.24 -0.04 3.68 4.12 1nj9L1 PRO 56 HD3 0.03 0.26 -0.55 -0.04 3.65 3.35 1nj9L1 GLY 57 H 0.02 0.11 0.26 -0.55 8.43 8.28 1nj9L1 GLY 57 HA2 0.03 0.03 0.23 -0.51 4.01 3.79 1nj9L1 GLY 57 HA3 0.02 0.07 0.47 -0.51 4.01 4.07 1nj9L1 VAL 58 H 0.03 0.02 0.28 -0.55 8.24 8.03 1nj9L1 VAL 58 HA 0.05 0.14 0.74 -0.75 4.13 4.31 1nj9L1 VAL 58 HB 0.04 0.01 0.15 -0.04 2.12 2.29 1nj9L1 VAL 58 HG13 0.05 0.08 -0.06 -0.04 0.97 0.99 1nj9L1 VAL 58 HG23 -0.00 -0.00 0.18 -0.04 0.95 1.08 1nj9L1 PRO 59 HA 0.08 -0.00 0.34 -0.51 4.44 4.34 1nj9L1 PRO 59 HB2 0.22 -0.04 -0.01 -0.04 2.28 2.41 1nj9L1 PRO 59 HB3 0.07 -0.01 0.08 -0.04 2.02 2.12 1nj9L1 PRO 59 HG2 0.30 0.03 0.04 -0.04 2.03 2.36 1nj9L1 PRO 59 HG3 0.12 0.06 0.09 -0.04 2.03 2.26 1nj9L1 PRO 59 HD2 0.30 0.12 0.15 -0.04 3.68 4.21 1nj9L1 PRO 59 HD3 0.12 0.24 0.31 -0.04 3.65 4.27 1nj9L1 ALA 60 H 0.03 0.10 0.17 -0.55 8.40 8.15 1nj9L1 ALA 60 HA 0.04 0.17 0.42 -0.75 4.34 4.21 1nj9L1 ALA 60 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 1nj9L1 ARG 61 H -0.02 -0.05 -0.32 -0.55 8.46 7.51 1nj9L1 ARG 61 HA -0.08 0.09 0.39 -0.75 4.34 3.99 1nj9L1 ARG 61 HB2 -0.20 0.35 0.05 -0.04 1.90 2.06 1nj9L1 ARG 61 HB3 -0.11 -0.07 0.07 -0.04 1.80 1.64 1nj9L1 ARG 61 HG2 -0.17 -0.11 -0.11 -0.04 1.67 1.24 1nj9L1 ARG 61 HG3 -0.68 -0.01 -0.41 -0.04 1.67 0.54 1nj9L1 ARG 61 HD2 -0.26 0.13 -0.28 -0.04 3.22 2.77 1nj9L1 ARG 61 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.01 1nj9L1 PHE 62 H 0.11 0.39 -0.46 -0.55 8.34 7.82 1nj9L1 PHE 62 HA -0.10 0.08 0.78 -0.75 4.62 4.63 1nj9L1 PHE 62 HB2 -0.02 0.15 0.05 -0.04 3.15 3.28 1nj9L1 PHE 62 HB3 -0.07 0.00 -0.12 -0.04 3.06 2.84 1nj9L1 PHE 62 HD2 -0.08 0.02 -0.10 -0.04 7.28 7.08 1nj9L1 PHE 62 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.16 1nj9L1 PHE 62 HZ 0.15 0.00 -0.07 -0.04 7.32 7.36 1nj9L1 SER 63 H -0.03 0.77 0.29 -0.55 8.46 8.94 1nj9L1 SER 63 HA 0.01 0.18 0.95 -0.75 4.49 4.87 1nj9L1 SER 63 HB2 -0.01 0.07 -0.05 -0.04 3.95 3.92 1nj9L1 SER 63 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.82 1nj9L1 GLY 64 H -0.01 0.25 0.12 -0.55 8.43 8.25 1nj9L1 GLY 64 HA2 -0.15 0.18 0.95 -0.51 4.01 4.48 1nj9L1 GLY 64 HA3 -0.02 -0.00 0.22 -0.51 4.01 3.70 1nj9L1 SER 65 H 0.11 0.31 0.33 -0.55 8.46 8.66 1nj9L1 SER 65 HA 0.07 0.27 0.71 -0.75 4.49 4.79 1nj9L1 SER 65 HB2 0.03 0.08 0.05 -0.04 3.95 4.07 1nj9L1 SER 65 HB3 0.03 0.04 -0.20 -0.04 3.93 3.75 1nj9L1 LEU 66 H 0.06 0.27 0.13 -0.55 8.37 8.29 1nj9L1 LEU 66 HA 0.10 0.07 0.94 -0.75 4.35 4.71 1nj9L1 LEU 66 HB2 0.05 0.01 0.20 -0.04 1.64 1.86 1nj9L1 LEU 66 HB3 0.05 0.06 0.06 -0.04 1.64 1.77 1nj9L1 LEU 66 HG 0.09 0.08 -0.25 -0.04 1.64 1.52 1nj9L1 LEU 66 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 1nj9L1 LEU 66 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 1nj9L1 THR 67 H 0.08 0.46 0.28 -0.55 8.28 8.55 1nj9L1 THR 67 HA 0.04 0.16 0.60 -0.75 4.39 4.44 1nj9L1 THR 67 HB 0.06 -0.09 0.03 -0.04 4.32 4.28 1nj9L1 THR 67 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.11 1nj9L1 GLY 68 H 0.05 0.07 -0.09 -0.55 8.43 7.91 1nj9L1 GLY 68 HA2 0.03 0.09 0.33 -0.51 4.01 3.95 1nj9L1 GLY 68 HA3 0.03 0.13 0.64 -0.51 4.01 4.30 1nj9L1 ASP 69 H 0.03 0.20 0.06 -0.55 8.40 8.14 1nj9L1 ASP 69 HA 0.03 0.22 1.04 -0.75 4.63 5.16 1nj9L1 ASP 69 HB2 0.03 0.04 0.15 -0.04 2.71 2.90 1nj9L1 ASP 69 HB3 0.02 -0.00 -0.08 -0.04 2.70 2.60 1nj9L1 LYS 70 H 0.05 -0.01 -0.05 -0.55 8.42 7.86 1nj9L1 LYS 70 HA 0.06 0.12 0.68 -0.75 4.32 4.43 1nj9L1 LYS 70 HB2 0.09 0.05 -0.21 -0.04 1.87 1.76 1nj9L1 LYS 70 HB3 0.06 0.06 -0.01 -0.04 1.79 1.86 1nj9L1 LYS 70 HG2 0.06 -0.24 -0.19 -0.04 1.46 1.05 1nj9L1 LYS 70 HG3 0.08 0.04 -0.24 -0.04 1.46 1.30 1nj9L1 LYS 70 HD2 0.06 0.01 -0.18 -0.04 1.69 1.55 1nj9L1 LYS 70 HD3 0.05 0.03 -0.18 -0.04 1.68 1.54 1nj9L1 LYS 70 HE2 0.04 -0.04 -0.12 -0.04 2.99 2.84 1nj9L1 LYS 70 HE3 0.06 0.02 -0.13 -0.04 2.99 2.89 1nj9L1 ALA 71 H 0.11 0.65 0.38 -0.55 8.40 9.00 1nj9L1 ALA 71 HA 0.18 0.12 0.96 -0.75 4.34 4.84 1nj9L1 ALA 71 HB3 0.25 0.02 0.08 -0.04 1.41 1.71 1nj9L1 VAL 72 H 0.23 0.42 0.17 -0.55 8.24 8.50 1nj9L1 VAL 72 HA 0.25 0.27 1.11 -0.75 4.13 5.00 1nj9L1 VAL 72 HB 0.06 -0.07 -0.01 -0.04 2.12 2.06 1nj9L1 VAL 72 HG13 -0.01 0.07 -0.26 -0.04 0.97 0.73 1nj9L1 VAL 72 HG23 0.09 -0.03 -0.25 -0.04 0.95 0.72 1nj9L1 LEU 73 H -0.25 0.43 0.11 -0.55 8.37 8.11 1nj9L1 LEU 73 HA -0.50 0.22 0.86 -0.75 4.35 4.18 1nj9L1 LEU 73 HB2 -2.73 -0.02 -0.12 -0.04 1.64 -1.28 1nj9L1 LEU 73 HB3 -1.34 -0.09 0.07 -0.04 1.64 0.25 1nj9L1 LEU 73 HG -0.44 0.04 -0.44 -0.04 1.64 0.75 1nj9L1 LEU 73 HD13 -0.50 0.02 -0.28 -0.04 0.93 0.12 1nj9L1 LEU 73 HD23 -0.67 -0.01 -0.16 -0.04 0.89 0.01 1nj9L1 THR 74 H -0.17 0.88 0.31 -0.55 8.28 8.76 1nj9L1 THR 74 HA -0.14 0.20 1.04 -0.75 4.39 4.73 1nj9L1 THR 74 HB -0.08 0.01 0.05 -0.04 4.32 4.26 1nj9L1 THR 74 HG23 -0.07 -0.02 -0.18 -0.04 1.22 0.90 1nj9L1 ILE 75 H -0.15 0.79 0.30 -0.55 8.25 8.64 1nj9L1 ILE 75 HA -0.30 0.32 0.88 -0.75 4.18 4.31 1nj9L1 ILE 75 HB -0.20 -0.14 0.19 -0.04 1.89 1.70 1nj9L1 ILE 75 HG12 -0.15 0.05 -0.17 -0.04 1.49 1.17 1nj9L1 ILE 75 HG13 -0.20 0.02 -0.35 -0.04 1.21 0.64 1nj9L1 ILE 75 HG23 -0.50 -0.01 -0.23 -0.04 0.93 0.15 1nj9L1 ILE 75 HD13 -0.20 -0.01 -0.14 -0.04 0.88 0.48 1nj9L1 THR 76 H -0.18 0.71 0.13 -0.55 8.28 8.40 1nj9L1 THR 76 HA -0.10 -0.02 0.86 -0.75 4.39 4.38 1nj9L1 THR 76 HB -0.08 0.07 0.13 -0.04 4.32 4.40 1nj9L1 THR 76 HG23 -0.05 -0.01 -0.12 -0.04 1.22 1.00 1nj9L1 GLY 77 H -0.09 0.17 -0.13 -0.55 8.43 7.84 1nj9L1 GLY 77 HA2 -0.06 0.03 0.12 -0.51 4.01 3.58 1nj9L1 GLY 77 HA3 -0.08 0.11 0.63 -0.51 4.01 4.16 1nj9L1 ALA 78 H -0.09 0.88 0.17 -0.55 8.40 8.81 1nj9L1 ALA 78 HA -0.17 -0.03 0.24 -0.75 4.34 3.63 1nj9L1 ALA 78 HB3 -0.07 0.00 -0.05 -0.04 1.41 1.25 1nj9L1 GLN 79 H -0.08 0.11 0.10 -0.55 8.47 8.05 1nj9L1 GLN 79 HA -0.01 0.18 0.82 -0.75 4.36 4.58 1nj9L1 GLN 79 HB2 -0.03 0.06 0.07 -0.04 2.15 2.21 1nj9L1 GLN 79 HB3 0.01 -0.18 0.09 -0.04 2.02 1.89 1nj9L1 GLN 79 HG2 -0.03 0.07 0.00 -0.04 2.40 2.41 1nj9L1 GLN 79 HG3 -0.00 -0.02 0.06 -0.04 2.39 2.38 1nj9L1 GLN 79 HE21 -0.03 -0.07 -0.13 -0.04 6.97 6.69 1nj9L1 GLN 79 HE22 -0.05 0.10 -0.07 -0.04 7.69 7.64 1nj9L1 THR 80 H 0.02 0.18 0.16 -0.55 8.28 8.09 1nj9L1 THR 80 HA 0.05 0.16 0.53 -0.75 4.39 4.38 1nj9L1 THR 80 HB 0.04 0.09 0.05 -0.04 4.32 4.46 1nj9L1 THR 80 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 1nj9L1 GLU 81 H 0.04 0.05 -0.03 -0.55 8.60 8.11 1nj9L1 GLU 81 HA 0.05 0.21 0.50 -0.75 4.29 4.29 1nj9L1 GLU 81 HB2 0.05 0.07 0.13 -0.04 2.09 2.29 1nj9L1 GLU 81 HB3 0.03 0.00 0.09 -0.04 1.99 2.08 1nj9L1 GLU 81 HG2 0.08 0.04 -0.23 -0.04 2.34 2.19 1nj9L1 GLU 81 HG3 0.05 0.05 -0.02 -0.04 2.34 2.37 1nj9L1 ASP 82 H 0.10 0.10 -0.91 -0.55 8.40 7.14 1nj9L1 ASP 82 HA 0.33 0.13 0.47 -0.75 4.63 4.80 1nj9L1 ASP 82 HB2 0.12 0.20 -0.09 -0.04 2.71 2.89 1nj9L1 ASP 82 HB3 0.38 -0.00 -0.06 -0.04 2.70 2.98 1nj9L1 GLU 83 H 0.11 0.28 -0.31 -0.55 8.60 8.13 1nj9L1 GLU 83 HA 0.14 0.20 0.50 -0.75 4.29 4.37 1nj9L1 GLU 83 HB2 0.10 -0.24 0.26 -0.04 2.09 2.17 1nj9L1 GLU 83 HB3 0.08 0.27 0.33 -0.04 1.99 2.64 1nj9L1 GLU 83 HG2 0.08 0.00 -0.05 -0.04 2.34 2.32 1nj9L1 GLU 83 HG3 0.09 0.15 0.20 -0.04 2.34 2.73 1nj9L1 ALA 84 H 0.08 0.41 0.46 -0.55 8.40 8.79 1nj9L1 ALA 84 HA -0.09 0.02 0.47 -0.75 4.34 3.99 1nj9L1 ALA 84 HB3 -0.29 0.03 -0.24 -0.04 1.41 0.86 1nj9L1 ILE 85 H -0.26 0.64 0.26 -0.55 8.25 8.34 1nj9L1 ILE 85 HA -0.12 0.23 1.08 -0.75 4.18 4.61 1nj9L1 ILE 85 HB -0.10 -0.00 0.16 -0.04 1.89 1.90 1nj9L1 ILE 85 HG12 -0.02 0.02 -0.05 -0.04 1.49 1.39 1nj9L1 ILE 85 HG13 -0.05 0.00 -0.08 -0.04 1.21 1.04 1nj9L1 ILE 85 HG23 -0.47 -0.01 -0.31 -0.04 0.93 0.10 1nj9L1 ILE 85 HD13 -0.04 -0.04 -0.06 -0.04 0.88 0.70 1nj9L1 TYR 86 H 0.09 0.65 0.30 -0.55 8.29 8.78 1nj9L1 TYR 86 HA 0.13 0.29 1.03 -0.75 4.56 5.26 1nj9L1 TYR 86 HB2 0.18 -0.07 0.20 -0.04 3.06 3.34 1nj9L1 TYR 86 HB3 0.41 0.01 -0.01 -0.04 2.98 3.34 1nj9L1 TYR 86 HD2 0.04 0.08 -0.03 -0.04 7.15 7.20 1nj9L1 TYR 86 HE2 -0.10 0.02 -0.08 -0.04 6.85 6.65 1nj9L1 PHE 87 H 0.40 0.59 0.32 -0.55 8.34 9.10 1nj9L1 PHE 87 HA 0.15 0.05 0.97 -0.75 4.62 5.03 1nj9L1 PHE 87 HB2 0.19 -0.02 0.04 -0.04 3.15 3.32 1nj9L1 PHE 87 HB3 0.18 0.07 -0.03 -0.04 3.06 3.24 1nj9L1 PHE 87 HD2 0.12 0.06 -0.20 -0.04 7.28 7.22 1nj9L1 PHE 87 HE2 0.05 0.17 -0.17 -0.04 7.38 7.39 1nj9L1 PHE 87 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 1nj9L1 CYS 88 H 0.09 0.04 0.24 -0.55 8.50 8.32 1nj9L1 CYS 88 HA -0.63 0.36 0.94 -0.75 4.58 4.50 1nj9L1 CYS 88 HB2 -1.30 0.04 -0.04 -0.04 2.97 1.62 1nj9L1 CYS 88 HB3 -0.30 -0.12 0.06 -0.04 2.97 2.57 1nj9L1 ALA 89 H -0.20 0.34 0.25 -0.55 8.40 8.25 1nj9L1 ALA 89 HA -0.00 0.33 0.85 -0.75 4.34 4.76 1nj9L1 ALA 89 HB3 -0.20 -0.00 -0.11 -0.04 1.41 1.05 1nj9L1 LEU 90 H 0.08 0.65 0.30 -0.55 8.37 8.85 1nj9L1 LEU 90 HA -0.06 0.18 0.93 -0.75 4.35 4.65 1nj9L1 LEU 90 HB2 -0.16 0.01 0.03 -0.04 1.64 1.48 1nj9L1 LEU 90 HB3 -0.56 0.00 -0.03 -0.04 1.64 1.01 1nj9L1 LEU 90 HG -0.02 -0.03 -0.21 -0.04 1.64 1.34 1nj9L1 LEU 90 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1nj9L1 LEU 90 HD23 -0.05 0.05 -0.18 -0.04 0.89 0.67 1nj9L1 TRP 91 H -0.34 0.34 0.28 -0.55 7.97 7.70 1nj9L1 TRP 91 HA -0.91 0.27 1.13 -0.75 4.62 4.36 1nj9L1 TRP 91 HB2 -1.83 -0.02 -0.06 -0.04 3.23 1.28 1nj9L1 TRP 91 HB3 -0.58 -0.01 -0.01 -0.04 3.23 2.59 1nj9L1 TRP 91 HD1 -0.26 0.30 -0.07 -0.04 7.22 7.15 1nj9L1 TRP 91 HE1 -0.04 -0.06 -0.12 -0.04 10.20 9.94 1nj9L1 TRP 91 HE3 -2.63 0.00 -0.21 -0.04 7.59 4.71 1nj9L1 TRP 91 HZ2 -0.12 -0.01 -0.03 -0.04 7.44 7.24 1nj9L1 TRP 91 HZ3 -0.21 -0.00 -0.31 -0.04 7.13 6.56 1nj9L1 TRP 91 HH2 -0.12 0.05 -0.15 -0.04 7.19 6.94 1nj9L1 TYR 92 H -0.77 0.68 0.35 -0.55 8.29 8.00 1nj9L1 TYR 92 HA -0.43 0.14 0.86 -0.75 4.56 4.37 1nj9L1 TYR 92 HB2 -0.31 0.09 -0.06 -0.04 3.06 2.73 1nj9L1 TYR 92 HB3 -0.25 -0.05 0.08 -0.04 2.98 2.72 1nj9L1 TYR 92 HD2 -0.18 0.10 -0.08 -0.04 7.15 6.94 1nj9L1 TYR 92 HE2 -0.07 0.02 -0.11 -0.04 6.85 6.65 1nj9L1 SER 93 H -0.23 0.12 0.12 -0.55 8.46 7.92 1nj9L1 SER 93 HA -1.14 0.60 -0.22 -0.75 4.49 2.97 1nj9L1 SER 93 HB2 -0.09 0.03 0.04 -0.04 3.95 3.89 1nj9L1 SER 93 HB3 -0.10 0.02 0.11 -0.04 3.93 3.91 1nj9L1 ASN 94 H -1.02 0.16 0.16 -0.55 8.53 7.28 1nj9L1 ASN 94 HA 0.01 -0.00 0.28 -0.75 4.76 4.30 1nj9L1 ASN 94 HB2 -0.45 0.23 0.21 -0.04 2.88 2.82 1nj9L1 ASN 94 HB3 -0.23 -0.01 0.19 -0.04 2.79 2.71 1nj9L1 ASN 94 HD21 -0.01 -0.03 -0.10 -0.04 7.03 6.85 1nj9L1 ASN 94 HD22 -0.09 0.15 -0.21 -0.04 7.74 7.55 1nj9L1 HIS 95 H -1.34 0.67 0.15 -0.55 8.41 7.34 1nj9L1 HIS 95 HA -0.13 0.13 0.91 -0.75 4.63 4.78 1nj9L1 HIS 95 HB2 -0.25 -0.01 -0.12 -0.04 3.26 2.85 1nj9L1 HIS 95 HB3 -0.08 0.03 -0.03 -0.04 3.20 3.08 1nj9L1 HIS 95 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.91 1nj9L1 HIS 95 HE1 -0.09 -0.05 -0.01 -0.04 7.75 7.56 1nj9L1 TRP 96 H 0.31 0.20 0.16 -0.55 7.97 8.09 1nj9L1 TRP 96 HA 0.08 0.23 0.95 -0.75 4.62 5.13 1nj9L1 TRP 96 HB2 0.10 -0.03 0.10 -0.04 3.23 3.36 1nj9L1 TRP 96 HB3 -0.30 -0.00 -0.12 -0.04 3.23 2.77 1nj9L1 TRP 96 HD1 0.32 -0.01 -0.11 -0.04 7.22 7.38 1nj9L1 TRP 96 HE1 -0.22 -0.03 -0.10 -0.04 10.20 9.82 1nj9L1 TRP 96 HE3 -0.22 0.01 -0.25 -0.04 7.59 7.09 1nj9L1 TRP 96 HZ2 -0.19 -0.05 -0.07 -0.04 7.44 7.08 1nj9L1 TRP 96 HZ3 -0.06 0.14 -0.49 -0.04 7.13 6.68 1nj9L1 TRP 96 HH2 0.03 0.27 0.02 -0.04 7.19 7.47 1nj9L1 VAL 97 H 0.19 0.56 0.26 -0.55 8.24 8.70 1nj9L1 VAL 97 HA 0.16 0.19 0.99 -0.75 4.13 4.71 1nj9L1 VAL 97 HB 0.30 -0.15 0.07 -0.04 2.12 2.31 1nj9L1 VAL 97 HG13 0.12 0.07 -0.08 -0.04 0.97 1.04 1nj9L1 VAL 97 HG23 0.14 0.02 -0.24 -0.04 0.95 0.82 1nj9L1 PHE 98 H 0.35 0.18 0.16 -0.55 8.34 8.48 1nj9L1 PHE 98 HA 0.11 0.26 1.05 -0.75 4.62 5.28 1nj9L1 PHE 98 HB2 0.03 0.01 0.09 -0.04 3.15 3.23 1nj9L1 PHE 98 HB3 0.08 0.02 0.11 -0.04 3.06 3.23 1nj9L1 PHE 98 HD2 -0.00 0.03 -0.08 -0.04 7.28 7.19 1nj9L1 PHE 98 HE2 -0.14 -0.01 -0.11 -0.04 7.38 7.08 1nj9L1 PHE 98 HZ -0.28 -0.02 -0.09 -0.04 7.32 6.89 1nj9L1 GLY 99 H 0.22 0.28 0.22 -0.55 8.43 8.60 1nj9L1 GLY 99 HA2 0.13 0.23 0.43 -0.51 4.01 4.30 1nj9L1 GLY 99 HA3 0.11 -0.13 0.28 -0.51 4.01 3.76 1nj9L1 GLY 100 H 0.12 0.08 0.19 -0.55 8.43 8.27 1nj9L1 GLY 100 HA2 0.20 0.10 0.45 -0.51 4.01 4.25 1nj9L1 GLY 100 HA3 0.12 0.02 0.37 -0.51 4.01 4.00 1nj9L1 GLY 101 H 0.05 -0.15 -0.26 -0.55 8.43 7.52 1nj9L1 GLY 101 HA2 -0.62 0.09 0.32 -0.51 4.01 3.29 1nj9L1 GLY 101 HA3 -0.94 0.18 0.69 -0.51 4.01 3.43 1nj9L1 THR 102 H -0.06 0.69 0.32 -0.55 8.28 8.69 1nj9L1 THR 102 HA 0.03 0.56 0.86 -0.75 4.39 5.08 1nj9L1 THR 102 HB 0.22 -0.05 0.21 -0.04 4.32 4.67 1nj9L1 THR 102 HG23 0.09 -0.03 -0.29 -0.04 1.22 0.94 1nj9L1 LYS 103 H 0.02 0.79 0.28 -0.55 8.42 8.95 1nj9L1 LYS 103 HA 0.01 0.09 0.69 -0.75 4.32 4.35 1nj9L1 LYS 103 HB2 0.00 0.21 0.24 -0.04 1.87 2.29 1nj9L1 LYS 103 HB3 0.02 -0.19 0.35 -0.04 1.79 1.93 1nj9L1 LYS 103 HG2 0.02 0.03 -0.09 -0.04 1.46 1.38 1nj9L1 LYS 103 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 1nj9L1 LYS 103 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1nj9L1 LYS 103 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 1nj9L1 LYS 103 HE2 0.01 -0.00 -0.18 -0.04 2.99 2.77 1nj9L1 LYS 103 HE3 -0.00 0.03 -0.08 -0.04 2.99 2.89 1nj9L1 LEU 104 H 0.14 0.55 0.42 -0.55 8.37 8.93 1nj9L1 LEU 104 HA 0.08 0.56 1.22 -0.75 4.35 5.46 1nj9L1 LEU 104 HB2 0.16 -0.09 -0.07 -0.04 1.64 1.60 1nj9L1 LEU 104 HB3 0.38 0.09 0.18 -0.04 1.64 2.24 1nj9L1 LEU 104 HG 0.10 0.01 -0.58 -0.04 1.64 1.13 1nj9L1 LEU 104 HD13 0.02 -0.00 -0.33 -0.04 0.93 0.57 1nj9L1 LEU 104 HD23 0.11 0.00 -0.25 -0.04 0.89 0.71 1nj9L1 THR 105 H 0.05 0.66 0.49 -0.55 8.28 8.93 1nj9L1 THR 105 HA 0.07 0.15 0.83 -0.75 4.39 4.69 1nj9L1 THR 105 HB 0.01 -0.08 0.12 -0.04 4.32 4.34 1nj9L1 THR 105 HG23 0.02 -0.01 -0.14 -0.04 1.22 1.05 1nj9L1 VAL 106 H 0.10 0.25 0.16 -0.55 8.24 8.20 1nj9L1 VAL 106 HA 0.06 0.26 0.99 -0.75 4.13 4.69 1nj9L1 VAL 106 HB 0.08 0.03 0.25 -0.04 2.12 2.44 1nj9L1 VAL 106 HG13 0.05 -0.01 -0.55 -0.04 0.97 0.41 1nj9L1 VAL 106 HG23 0.07 0.06 -0.22 -0.04 0.95 0.82 1nj9L1 LEU 107 H 0.09 0.47 0.20 -0.55 8.37 8.58 1nj9L1 LEU 107 HA 0.37 -0.00 0.51 -0.75 4.35 4.47 1nj9L1 LEU 107 HB2 0.12 -0.01 0.12 -0.04 1.64 1.83 1nj9L1 LEU 107 HB3 0.24 0.03 0.09 -0.04 1.64 1.96 1nj9L1 LEU 107 HG 0.07 0.08 0.17 -0.04 1.64 1.92 1nj9L1 LEU 107 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1nj9L1 LEU 107 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1nj9L1 GLY 108 H 0.18 0.19 0.23 -0.55 8.43 8.49 1nj9L1 GLY 108 HA2 0.02 0.14 0.76 -0.51 4.01 4.41 1nj9L1 GLY 108 HA3 0.01 -0.00 0.37 -0.51 4.01 3.88 1nj9L1 GLN 109 H -0.05 0.25 -0.00 -0.55 8.47 8.12 1nj9L1 GLN 109 HA -0.15 0.07 0.33 -0.75 4.36 3.86 1nj9L1 GLN 109 HB2 -0.27 0.02 0.18 -0.04 2.15 2.03 1nj9L1 GLN 109 HB3 -0.44 0.05 -0.20 -0.04 2.02 1.39 1nj9L1 GLN 109 HG2 -1.78 -0.06 -0.12 -0.04 2.40 0.39 1nj9L1 GLN 109 HG3 -1.07 0.06 -0.42 -0.04 2.39 0.92 1nj9L1 GLN 109 HE21 -0.13 0.01 -0.02 -0.04 6.97 6.79 1nj9L1 GLN 109 HE22 -0.25 0.00 -0.03 -0.04 7.69 7.37 1nj9L1 PRO 110 HA 0.06 -0.00 0.45 -0.51 4.44 4.43 1nj9L1 PRO 110 HB2 0.02 0.07 -0.11 -0.04 2.28 2.22 1nj9L1 PRO 110 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1nj9L1 PRO 110 HG2 -0.02 0.05 0.05 -0.04 2.03 2.06 1nj9L1 PRO 110 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1nj9L1 PRO 110 HD2 -0.10 0.14 0.14 -0.04 3.68 3.82 1nj9L1 PRO 110 HD3 -0.08 0.12 0.18 -0.04 3.65 3.83 1nj9L1 LYS 111 H 0.11 0.05 0.15 -0.55 8.42 8.18 1nj9L1 LYS 111 HA 0.31 0.17 0.43 -0.75 4.32 4.48 1nj9L1 LYS 111 HB2 0.10 -0.10 0.20 -0.04 1.87 2.02 1nj9L1 LYS 111 HB3 0.09 -0.01 0.08 -0.04 1.79 1.91 1nj9L1 LYS 111 HG2 0.09 0.29 0.27 -0.04 1.46 2.08 1nj9L1 LYS 111 HG3 0.10 -0.08 0.07 -0.04 1.46 1.51 1nj9L1 LYS 111 HD2 0.03 -0.04 0.04 -0.04 1.69 1.67 1nj9L1 LYS 111 HD3 -0.07 0.02 0.03 -0.04 1.68 1.61 1nj9L1 LYS 111 HE2 0.02 -0.00 0.04 -0.04 2.99 3.00 1nj9L1 LYS 111 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 1nj9L1 SER 112 H 0.32 0.52 0.49 -0.55 8.46 9.24 1nj9L1 SER 112 HA 0.12 0.06 0.85 -0.75 4.49 4.77 1nj9L1 SER 112 HB2 0.11 -0.00 0.02 -0.04 3.95 4.04 1nj9L1 SER 112 HB3 0.22 -0.19 0.15 -0.04 3.93 4.06 1nj9L1 SER 113 H 0.11 0.11 0.21 -0.55 8.46 8.34 1nj9L1 SER 113 HA 0.25 0.20 0.86 -0.75 4.49 5.04 1nj9L1 SER 113 HB2 0.07 -0.08 0.08 -0.04 3.95 3.98 1nj9L1 SER 113 HB3 0.06 0.06 -0.05 -0.04 3.93 3.96 1nj9L1 PRO 114 HA 0.11 0.38 0.47 -0.51 4.44 4.89 1nj9L1 PRO 114 HB2 -0.06 -0.04 -0.18 -0.04 2.28 1.96 1nj9L1 PRO 114 HB3 -0.15 0.01 -0.15 -0.04 2.02 1.69 1nj9L1 PRO 114 HG2 -0.05 -0.01 0.03 -0.04 2.03 1.96 1nj9L1 PRO 114 HG3 -0.16 0.03 -0.07 -0.04 2.03 1.80 1nj9L1 PRO 114 HD2 0.06 0.07 0.18 -0.04 3.68 3.95 1nj9L1 PRO 114 HD3 0.07 0.18 0.17 -0.04 3.65 4.02 1nj9L1 SER 115 H 0.05 0.47 0.26 -0.55 8.46 8.69 1nj9L1 SER 115 HA -0.01 0.12 0.80 -0.75 4.49 4.65 1nj9L1 SER 115 HB2 0.01 -0.09 0.17 -0.04 3.95 4.00 1nj9L1 SER 115 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.93 1nj9L1 VAL 116 H -0.05 0.19 0.09 -0.55 8.24 7.93 1nj9L1 VAL 116 HA -0.06 0.52 0.99 -0.75 4.13 4.82 1nj9L1 VAL 116 HB -0.09 0.01 0.02 -0.04 2.12 2.02 1nj9L1 VAL 116 HG13 -0.14 -0.01 -0.27 -0.04 0.97 0.50 1nj9L1 VAL 116 HG23 -0.10 0.00 -0.17 -0.04 0.95 0.64 1nj9L1 THR 117 H -0.11 0.36 0.22 -0.55 8.28 8.20 1nj9L1 THR 117 HA -0.18 0.16 0.89 -0.75 4.39 4.50 1nj9L1 THR 117 HB -0.36 0.03 0.01 -0.04 4.32 3.96 1nj9L1 THR 117 HG23 -0.08 0.02 -0.26 -0.04 1.22 0.86 1nj9L1 LEU 118 H -0.19 0.17 0.10 -0.55 8.37 7.90 1nj9L1 LEU 118 HA -0.11 0.23 0.96 -0.75 4.35 4.68 1nj9L1 LEU 118 HB2 -0.09 -0.05 0.01 -0.04 1.64 1.47 1nj9L1 LEU 118 HB3 -0.01 0.01 -0.11 -0.04 1.64 1.49 1nj9L1 LEU 118 HG -0.16 -0.06 -0.06 -0.04 1.64 1.32 1nj9L1 LEU 118 HD13 0.09 0.05 -0.12 -0.04 0.93 0.91 1nj9L1 LEU 118 HD23 0.21 0.05 -0.16 -0.04 0.89 0.95 1nj9L1 PHE 119 H 0.12 0.79 0.44 -0.55 8.34 9.14 1nj9L1 PHE 119 HA 0.03 0.20 0.97 -0.75 4.62 5.06 1nj9L1 PHE 119 HB2 0.01 -0.08 0.22 -0.04 3.15 3.26 1nj9L1 PHE 119 HB3 -0.01 0.11 0.04 -0.04 3.06 3.16 1nj9L1 PHE 119 HD2 0.00 0.02 0.01 -0.04 7.28 7.26 1nj9L1 PHE 119 HE2 0.00 -0.03 -0.04 -0.04 7.38 7.27 1nj9L1 PHE 119 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.21 1nj9L1 PRO 120 HA -0.10 0.08 0.57 -0.51 4.44 4.47 1nj9L1 PRO 120 HB2 0.03 0.09 0.05 -0.04 2.28 2.41 1nj9L1 PRO 120 HB3 0.26 -0.02 0.02 -0.04 2.02 2.23 1nj9L1 PRO 120 HG2 0.08 0.05 -0.03 -0.04 2.03 2.09 1nj9L1 PRO 120 HG3 0.16 0.03 0.03 -0.04 2.03 2.20 1nj9L1 PRO 120 HD2 0.28 0.06 0.24 -0.04 3.68 4.22 1nj9L1 PRO 120 HD3 0.16 0.23 0.11 -0.04 3.65 4.11 1nj9L1 PRO 121 HA -0.28 0.13 0.52 -0.51 4.44 4.30 1nj9L1 PRO 121 HB2 -0.59 0.10 0.03 -0.04 2.28 1.79 1nj9L1 PRO 121 HB3 -0.53 -0.22 0.07 -0.04 2.02 1.30 1nj9L1 PRO 121 HG2 -2.29 0.05 0.03 -0.04 2.03 -0.23 1nj9L1 PRO 121 HG3 -1.84 0.00 -0.06 -0.04 2.03 0.09 1nj9L1 PRO 121 HD2 -1.82 0.08 0.14 -0.04 3.68 2.03 1nj9L1 PRO 121 HD3 -1.02 0.14 -0.07 -0.04 3.65 2.66 1nj9L1 SER 122 H -0.16 0.03 0.18 -0.55 8.46 7.96 1nj9L1 SER 122 HA -0.08 0.22 0.49 -0.75 4.49 4.37 1nj9L1 SER 122 HB2 -0.07 -0.01 0.19 -0.04 3.95 4.01 1nj9L1 SER 122 HB3 -0.10 0.13 0.15 -0.04 3.93 4.08 1nj9L1 SER 123 H -0.04 0.15 0.18 -0.55 8.46 8.20 1nj9L1 SER 123 HA -0.02 0.19 0.48 -0.75 4.49 4.38 1nj9L1 SER 123 HB2 -0.02 -0.04 0.23 -0.04 3.95 4.07 1nj9L1 SER 123 HB3 -0.01 0.06 0.00 -0.04 3.93 3.94 1nj9L1 GLU 124 H -0.03 0.11 0.09 -0.55 8.60 8.22 1nj9L1 GLU 124 HA -0.02 0.12 0.37 -0.75 4.29 4.00 1nj9L1 GLU 124 HB2 -0.04 -0.06 0.05 -0.04 2.09 2.00 1nj9L1 GLU 124 HB3 -0.03 0.08 -0.01 -0.04 1.99 1.99 1nj9L1 GLU 124 HG2 -0.02 0.06 0.04 -0.04 2.34 2.37 1nj9L1 GLU 124 HG3 -0.02 0.05 0.06 -0.04 2.34 2.39 1nj9L1 GLU 125 H -0.06 -0.03 -0.47 -0.55 8.60 7.49 1nj9L1 GLU 125 HA -0.05 0.13 0.52 -0.75 4.29 4.13 1nj9L1 GLU 125 HB2 -0.07 0.02 0.04 -0.04 2.09 2.03 1nj9L1 GLU 125 HB3 -0.10 -0.11 0.03 -0.04 1.99 1.77 1nj9L1 GLU 125 HG2 -0.14 0.29 -0.31 -0.04 2.34 2.14 1nj9L1 GLU 125 HG3 -0.09 -0.02 -0.14 -0.04 2.34 2.05 1nj9L1 LEU 126 H -0.09 0.41 -0.16 -0.55 8.37 7.98 1nj9L1 LEU 126 HA -0.09 0.24 0.45 -0.75 4.35 4.20 1nj9L1 LEU 126 HB2 -0.06 0.17 0.17 -0.04 1.64 1.89 1nj9L1 LEU 126 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.54 1nj9L1 LEU 126 HG -0.32 -0.04 0.02 -0.04 1.64 1.26 1nj9L1 LEU 126 HD13 -0.23 0.02 -0.06 -0.04 0.93 0.61 1nj9L1 LEU 126 HD23 -0.19 -0.00 -0.10 -0.04 0.89 0.56 1nj9L1 GLU 127 H -0.03 0.28 -0.57 -0.55 8.60 7.73 1nj9L1 GLU 127 HA 0.00 0.07 0.50 -0.75 4.29 4.11 1nj9L1 GLU 127 HB2 -0.01 0.04 -0.04 -0.04 2.09 2.04 1nj9L1 GLU 127 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 1nj9L1 GLU 127 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.27 1nj9L1 GLU 127 HG3 -0.02 0.11 0.06 -0.04 2.34 2.44 1nj9L1 THR 128 H -0.03 0.68 -0.37 -0.55 8.28 8.02 1nj9L1 THR 128 HA -0.01 0.14 0.71 -0.75 4.39 4.47 1nj9L1 THR 128 HB -0.02 -0.05 0.20 -0.04 4.32 4.41 1nj9L1 THR 128 HG23 -0.03 0.03 0.07 -0.04 1.22 1.25 1nj9L1 ASN 129 H -0.01 0.35 -0.60 -0.55 8.53 7.72 1nj9L1 ASN 129 HA 0.01 -0.01 0.33 -0.75 4.76 4.34 1nj9L1 ASN 129 HB2 -0.00 0.22 -0.38 -0.04 2.88 2.68 1nj9L1 ASN 129 HB3 0.00 -0.07 0.22 -0.04 2.79 2.89 1nj9L1 ASN 129 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 1nj9L1 ASN 129 HD22 0.00 0.06 -0.08 -0.04 7.74 7.68 1nj9L1 LYS 130 H -0.03 0.21 -0.45 -0.55 8.42 7.60 1nj9L1 LYS 130 HA -0.03 0.27 1.06 -0.75 4.32 4.86 1nj9L1 LYS 130 HB2 -0.06 -0.01 -0.06 -0.04 1.87 1.70 1nj9L1 LYS 130 HB3 -0.06 -0.05 -0.05 -0.04 1.79 1.60 1nj9L1 LYS 130 HG2 -0.02 0.02 -0.39 -0.04 1.46 1.03 1nj9L1 LYS 130 HG3 -0.03 0.15 -0.11 -0.04 1.46 1.43 1nj9L1 LYS 130 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.49 1nj9L1 LYS 130 HD3 -0.03 -0.03 -0.08 -0.04 1.68 1.50 1nj9L1 LYS 130 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.89 1nj9L1 LYS 130 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.86 1nj9L1 ALA 131 H -0.07 0.71 0.15 -0.55 8.40 8.64 1nj9L1 ALA 131 HA -0.30 0.11 0.85 -0.75 4.34 4.25 1nj9L1 ALA 131 HB3 -0.30 0.01 -0.14 -0.04 1.41 0.93 1nj9L1 THR 132 H -0.19 0.11 0.00 -0.55 8.28 7.65 1nj9L1 THR 132 HA -0.11 0.33 0.94 -0.75 4.39 4.80 1nj9L1 THR 132 HB -0.05 -0.06 0.04 -0.04 4.32 4.22 1nj9L1 THR 132 HG23 0.11 0.00 -0.32 -0.04 1.22 0.97 1nj9L1 LEU 133 H -0.13 0.77 0.36 -0.55 8.37 8.82 1nj9L1 LEU 133 HA -0.00 0.26 0.66 -0.75 4.35 4.51 1nj9L1 LEU 133 HB2 -0.20 -0.13 0.15 -0.04 1.64 1.42 1nj9L1 LEU 133 HB3 0.39 0.07 -0.01 -0.04 1.64 2.04 1nj9L1 LEU 133 HG -0.04 -0.06 -0.05 -0.04 1.64 1.45 1nj9L1 LEU 133 HD13 0.21 -0.00 -0.05 -0.04 0.93 1.04 1nj9L1 LEU 133 HD23 -0.26 0.05 -0.16 -0.04 0.89 0.47 1nj9L1 VAL 134 H 0.21 0.55 0.28 -0.55 8.24 8.73 1nj9L1 VAL 134 HA 0.09 0.28 1.08 -0.75 4.13 4.82 1nj9L1 VAL 134 HB 0.18 -0.00 0.06 -0.04 2.12 2.31 1nj9L1 VAL 134 HG13 -0.04 -0.02 -0.22 -0.04 0.97 0.65 1nj9L1 VAL 134 HG23 0.05 -0.01 -0.26 -0.04 0.95 0.69 1nj9L1 CYS 135 H 0.02 0.57 0.23 -0.55 8.50 8.78 1nj9L1 CYS 135 HA -0.06 0.25 0.91 -0.75 4.58 4.92 1nj9L1 CYS 135 HB2 -0.22 -0.01 -0.13 -0.04 2.97 2.57 1nj9L1 CYS 135 HB3 -0.12 -0.08 0.15 -0.04 2.97 2.89 1nj9L1 THR 136 H -0.03 0.47 0.21 -0.55 8.28 8.38 1nj9L1 THR 136 HA -0.01 0.13 0.89 -0.75 4.39 4.66 1nj9L1 THR 136 HB 0.05 0.02 0.02 -0.04 4.32 4.37 1nj9L1 THR 136 HG23 0.12 -0.00 -0.06 -0.04 1.22 1.24 1nj9L1 ILE 137 H 0.05 1.03 0.48 -0.55 8.25 9.25 1nj9L1 ILE 137 HA 0.01 0.18 0.83 -0.75 4.18 4.45 1nj9L1 ILE 137 HB 0.13 -0.08 -0.02 -0.04 1.89 1.89 1nj9L1 ILE 137 HG12 -0.07 -0.00 -0.61 -0.04 1.49 0.76 1nj9L1 ILE 137 HG13 -0.01 0.07 -0.28 -0.04 1.21 0.94 1nj9L1 ILE 137 HG23 -0.19 -0.00 -0.20 -0.04 0.93 0.50 1nj9L1 ILE 137 HD13 -0.16 -0.01 -0.26 -0.04 0.88 0.41 1nj9L1 THR 138 H 0.09 0.39 0.16 -0.55 8.28 8.37 1nj9L1 THR 138 HA 0.12 0.17 1.18 -0.75 4.39 5.10 1nj9L1 THR 138 HB 0.05 0.10 -0.01 -0.04 4.32 4.42 1nj9L1 THR 138 HG23 0.03 -0.02 -0.18 -0.04 1.22 1.01 1nj9L1 ASP 139 H -0.01 0.18 0.17 -0.55 8.40 8.19 1nj9L1 ASP 139 HA -0.03 -0.07 0.25 -0.75 4.63 4.03 1nj9L1 ASP 139 HB2 0.04 0.17 0.10 -0.04 2.71 2.98 1nj9L1 ASP 139 HB3 0.02 -0.01 0.16 -0.04 2.70 2.84 1nj9L1 PHE 140 H -0.25 0.49 -0.06 -0.55 8.34 7.97 1nj9L1 PHE 140 HA 0.01 0.28 0.68 -0.75 4.62 4.84 1nj9L1 PHE 140 HB2 -0.64 0.14 -0.19 -0.04 3.15 2.42 1nj9L1 PHE 140 HB3 -0.17 -0.07 -0.45 -0.04 3.06 2.33 1nj9L1 PHE 140 HD2 -0.25 0.20 -0.37 -0.04 7.28 6.82 1nj9L1 PHE 140 HE2 -0.10 -0.09 -0.44 -0.04 7.38 6.72 1nj9L1 PHE 140 HZ -0.02 0.04 -0.28 -0.04 7.32 7.01 1nj9L1 TYR 141 H 0.34 0.41 0.14 -0.55 8.29 8.63 1nj9L1 TYR 141 HA 0.22 -0.00 0.62 -0.75 4.56 4.65 1nj9L1 TYR 141 HB2 0.09 -0.06 -0.12 -0.04 3.06 2.93 1nj9L1 TYR 141 HB3 0.12 0.09 0.11 -0.04 2.98 3.26 1nj9L1 TYR 141 HD2 0.14 0.06 -0.25 -0.04 7.15 7.06 1nj9L1 TYR 141 HE2 0.11 0.03 0.00 -0.04 6.85 6.96 1nj9L1 PRO 142 HA -1.30 0.09 0.33 -0.51 4.44 3.05 1nj9L1 PRO 142 HB2 -0.15 0.01 -0.04 -0.04 2.28 2.07 1nj9L1 PRO 142 HB3 -0.48 0.01 0.07 -0.04 2.02 1.58 1nj9L1 PRO 142 HG2 -0.14 0.02 0.05 -0.04 2.03 1.93 1nj9L1 PRO 142 HG3 -0.31 0.04 0.01 -0.04 2.03 1.74 1nj9L1 PRO 142 HD2 -0.13 0.06 0.23 -0.04 3.68 3.80 1nj9L1 PRO 142 HD3 0.04 0.14 0.42 -0.04 3.65 4.20 1nj9L1 GLY 143 H -0.44 0.12 0.05 -0.55 8.43 7.62 1nj9L1 GLY 143 HA2 -0.15 0.20 0.37 -0.51 4.01 3.92 1nj9L1 GLY 143 HA3 -1.45 0.03 0.35 -0.51 4.01 2.43 1nj9L1 VAL 144 H 0.25 0.39 -0.39 -0.55 8.24 7.93 1nj9L1 VAL 144 HA 0.02 0.22 1.01 -0.75 4.13 4.63 1nj9L1 VAL 144 HB 0.02 -0.05 0.02 -0.04 2.12 2.07 1nj9L1 VAL 144 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 1nj9L1 VAL 144 HG23 -0.05 -0.01 -0.23 -0.04 0.95 0.61 1nj9L1 VAL 145 H -0.05 0.28 0.15 -0.55 8.24 8.07 1nj9L1 VAL 145 HA -0.07 0.36 0.90 -0.75 4.13 4.56 1nj9L1 VAL 145 HB -0.32 0.08 -0.07 -0.04 2.12 1.77 1nj9L1 VAL 145 HG13 -1.16 0.01 -0.38 -0.04 0.97 -0.60 1nj9L1 VAL 145 HG23 -0.22 -0.02 -0.46 -0.04 0.95 0.21 1nj9L1 THR 146 H -0.07 0.60 0.39 -0.55 8.28 8.65 1nj9L1 THR 146 HA -0.02 0.14 0.76 -0.75 4.39 4.52 1nj9L1 THR 146 HB -0.03 -0.04 0.09 -0.04 4.32 4.30 1nj9L1 THR 146 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 1nj9L1 VAL 147 H -0.00 0.22 0.09 -0.55 8.24 8.00 1nj9L1 VAL 147 HA -0.12 0.21 1.03 -0.75 4.13 4.50 1nj9L1 VAL 147 HB 0.01 -0.02 0.02 -0.04 2.12 2.09 1nj9L1 VAL 147 HG13 -0.29 -0.01 -0.33 -0.04 0.97 0.30 1nj9L1 VAL 147 HG23 -0.09 0.01 -0.37 -0.04 0.95 0.46 1nj9L1 ASP 148 H -0.13 0.83 0.23 -0.55 8.40 8.79 1nj9L1 ASP 148 HA 0.06 0.19 1.00 -0.75 4.63 5.13 1nj9L1 ASP 148 HB2 -0.05 -0.03 0.08 -0.04 2.71 2.67 1nj9L1 ASP 148 HB3 0.02 0.05 0.00 -0.04 2.70 2.73 1nj9L1 TRP 149 H 0.31 0.23 0.27 -0.55 7.97 8.22 1nj9L1 TRP 149 HA 0.02 0.49 1.19 -0.75 4.62 5.57 1nj9L1 TRP 149 HB2 0.04 -0.04 0.08 -0.04 3.23 3.27 1nj9L1 TRP 149 HB3 0.06 -0.03 0.04 -0.04 3.23 3.26 1nj9L1 TRP 149 HD1 0.03 0.07 -0.05 -0.04 7.22 7.23 1nj9L1 TRP 149 HE1 0.03 -0.03 -0.27 -0.04 10.20 9.89 1nj9L1 TRP 149 HE3 0.12 0.00 -0.19 -0.04 7.59 7.49 1nj9L1 TRP 149 HZ2 0.01 0.09 -0.51 -0.04 7.44 6.99 1nj9L1 TRP 149 HZ3 0.12 0.00 -0.25 -0.04 7.13 6.96 1nj9L1 TRP 149 HH2 0.03 -0.03 -0.40 -0.04 7.19 6.74 1nj9L1 LYS 150 H 0.29 0.48 0.25 -0.55 8.42 8.88 1nj9L1 LYS 150 HA 0.08 0.22 0.32 -0.75 4.32 4.18 1nj9L1 LYS 150 HB2 0.04 -0.11 -0.17 -0.04 1.87 1.59 1nj9L1 LYS 150 HB3 0.01 -0.01 -0.72 -0.04 1.79 1.02 1nj9L1 LYS 150 HG2 0.05 0.13 -0.23 -0.04 1.46 1.37 1nj9L1 LYS 150 HG3 0.03 -0.03 -0.46 -0.04 1.46 0.96 1nj9L1 LYS 150 HD2 0.01 0.26 -0.16 -0.04 1.69 1.75 1nj9L1 LYS 150 HD3 0.01 0.01 -0.12 -0.04 1.68 1.54 1nj9L1 LYS 150 HE2 -0.00 -0.05 -0.17 -0.04 2.99 2.73 1nj9L1 LYS 150 HE3 -0.00 -0.07 -0.12 -0.04 2.99 2.75 1nj9L1 VAL 151 H -0.04 0.96 0.18 -0.55 8.24 8.79 1nj9L1 VAL 151 HA -0.16 0.16 1.15 -0.75 4.13 4.53 1nj9L1 VAL 151 HB -0.27 0.04 0.17 -0.04 2.12 2.02 1nj9L1 VAL 151 HG13 -0.86 0.01 -0.09 -0.04 0.97 -0.02 1nj9L1 VAL 151 HG23 0.16 -0.01 -0.06 -0.04 0.95 0.99 1nj9L1 ASP 152 H -0.30 0.89 0.33 -0.55 8.40 8.77 1nj9L1 ASP 152 HA -0.15 -0.07 0.43 -0.75 4.63 4.09 1nj9L1 ASP 152 HB2 -0.31 0.19 -0.09 -0.04 2.71 2.46 1nj9L1 ASP 152 HB3 -0.06 0.06 0.33 -0.04 2.70 2.99 1nj9L1 GLY 153 H -0.07 0.09 -0.35 -0.55 8.43 7.54 1nj9L1 GLY 153 HA2 -0.03 -0.01 0.16 -0.51 4.01 3.62 1nj9L1 GLY 153 HA3 -0.03 0.12 0.34 -0.51 4.01 3.93 1nj9L1 THR 154 H -0.10 0.46 -1.16 -0.55 8.28 6.94 1nj9L1 THR 154 HA -0.02 0.20 0.66 -0.75 4.39 4.47 1nj9L1 THR 154 HB -0.12 0.06 0.22 -0.04 4.32 4.43 1nj9L1 THR 154 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 1nj9L1 PRO 155 HA 0.06 0.17 0.61 -0.51 4.44 4.77 1nj9L1 PRO 155 HB2 0.02 -0.03 0.11 -0.04 2.28 2.35 1nj9L1 PRO 155 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 1nj9L1 PRO 155 HG2 0.01 0.01 0.10 -0.04 2.03 2.11 1nj9L1 PRO 155 HG3 0.02 0.04 0.08 -0.04 2.03 2.12 1nj9L1 PRO 155 HD2 0.00 0.04 0.26 -0.04 3.68 3.94 1nj9L1 PRO 155 HD3 -0.00 0.63 0.47 -0.04 3.65 4.71 1nj9L1 VAL 156 H 0.13 0.54 0.17 -0.55 8.24 8.53 1nj9L1 VAL 156 HA 0.04 0.08 0.78 -0.75 4.13 4.27 1nj9L1 VAL 156 HB 0.21 -0.05 -0.05 -0.04 2.12 2.20 1nj9L1 VAL 156 HG13 -0.03 -0.11 -0.09 -0.04 0.97 0.70 1nj9L1 VAL 156 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.90 1nj9L1 THR 157 H 0.03 0.11 0.23 -0.55 8.28 8.10 1nj9L1 THR 157 HA 0.05 0.22 0.84 -0.75 4.39 4.74 1nj9L1 THR 157 HB 0.02 -0.02 0.03 -0.04 4.32 4.31 1nj9L1 THR 157 HG23 0.03 0.01 0.04 -0.04 1.22 1.25 1nj9L1 GLN 158 H 0.00 -0.04 0.09 -0.55 8.47 7.97 1nj9L1 GLN 158 HA -0.01 0.28 0.99 -0.75 4.36 4.87 1nj9L1 GLN 158 HB2 -0.02 0.02 0.10 -0.04 2.15 2.21 1nj9L1 GLN 158 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 1nj9L1 GLN 158 HG2 0.01 0.03 0.04 -0.04 2.40 2.43 1nj9L1 GLN 158 HG3 -0.01 -0.12 0.13 -0.04 2.39 2.34 1nj9L1 GLN 158 HE21 -0.04 0.15 -0.02 -0.04 6.97 7.01 1nj9L1 GLN 158 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 1nj9L1 GLY 159 H -0.03 0.16 0.12 -0.55 8.43 8.13 1nj9L1 GLY 159 HA2 -0.05 0.02 0.42 -0.51 4.01 3.89 1nj9L1 GLY 159 HA3 -0.13 0.04 0.48 -0.51 4.01 3.90 1nj9L1 MET 160 H -0.15 0.55 0.15 -0.55 8.47 8.47 1nj9L1 MET 160 HA 0.05 0.06 0.36 -0.75 4.52 4.23 1nj9L1 MET 160 HB2 0.09 -0.01 0.01 -0.04 2.15 2.20 1nj9L1 MET 160 HB3 0.23 0.01 0.04 -0.04 2.03 2.27 1nj9L1 MET 160 HG2 -0.08 0.02 0.06 -0.04 2.63 2.59 1nj9L1 MET 160 HG3 0.04 -0.05 -0.35 -0.04 2.56 2.15 1nj9L1 MET 160 HE3 0.11 -0.04 0.05 -0.04 2.10 2.18 1nj9L1 GLU 161 H 0.15 0.48 0.17 -0.55 8.60 8.86 1nj9L1 GLU 161 HA 0.11 0.20 1.00 -0.75 4.29 4.85 1nj9L1 GLU 161 HB2 0.07 0.10 0.13 -0.04 2.09 2.34 1nj9L1 GLU 161 HB3 0.22 -0.16 0.26 -0.04 1.99 2.26 1nj9L1 GLU 161 HG2 -0.02 -0.05 0.04 -0.04 2.34 2.27 1nj9L1 GLU 161 HG3 0.01 -0.05 0.00 -0.04 2.34 2.27 1nj9L1 THR 162 H 0.14 0.28 0.09 -0.55 8.28 8.24 1nj9L1 THR 162 HA 0.17 0.15 1.00 -0.75 4.39 4.95 1nj9L1 THR 162 HB 0.10 0.01 0.05 -0.04 4.32 4.44 1nj9L1 THR 162 HG23 0.06 0.08 -0.04 -0.04 1.22 1.27 1nj9L1 THR 163 H 0.12 0.26 0.25 -0.55 8.28 8.37 1nj9L1 THR 163 HA 0.11 0.17 0.86 -0.75 4.39 4.77 1nj9L1 THR 163 HB 0.13 -0.02 0.14 -0.04 4.32 4.53 1nj9L1 THR 163 HG23 0.23 0.14 0.04 -0.04 1.22 1.59 1nj9L1 GLN 164 H 0.09 0.09 0.18 -0.55 8.47 8.29 1nj9L1 GLN 164 HA 0.08 0.16 0.70 -0.75 4.36 4.54 1nj9L1 GLN 164 HB2 0.08 0.08 -0.07 -0.04 2.15 2.21 1nj9L1 GLN 164 HB3 0.06 0.02 0.11 -0.04 2.02 2.18 1nj9L1 GLN 164 HG2 0.06 0.02 0.04 -0.04 2.40 2.48 1nj9L1 GLN 164 HG3 0.06 -0.00 0.08 -0.04 2.39 2.49 1nj9L1 GLN 164 HE21 0.07 -0.03 0.03 -0.04 6.97 7.00 1nj9L1 GLN 164 HE22 0.07 0.03 0.01 -0.04 7.69 7.76 1nj9L1 PRO 165 HA 0.23 0.17 0.49 -0.51 4.44 4.82 1nj9L1 PRO 165 HB2 -0.11 0.01 0.11 -0.04 2.28 2.24 1nj9L1 PRO 165 HB3 0.29 -0.06 -0.06 -0.04 2.02 2.15 1nj9L1 PRO 165 HG2 0.15 0.36 0.00 -0.04 2.03 2.49 1nj9L1 PRO 165 HG3 0.32 -0.03 -0.05 -0.04 2.03 2.24 1nj9L1 PRO 165 HD2 0.04 0.09 0.26 -0.04 3.68 4.03 1nj9L1 PRO 165 HD3 0.08 0.14 0.33 -0.04 3.65 4.16 1nj9L1 SER 166 H 0.15 0.44 0.42 -0.55 8.46 8.92 1nj9L1 SER 166 HA 0.15 0.11 0.81 -0.75 4.49 4.80 1nj9L1 SER 166 HB2 0.06 -0.04 0.13 -0.04 3.95 4.06 1nj9L1 SER 166 HB3 0.04 0.02 0.09 -0.04 3.93 4.03 1nj9L1 LYS 167 H -0.08 0.11 0.16 -0.55 8.42 8.06 1nj9L1 LYS 167 HA -0.79 0.15 0.56 -0.75 4.32 3.49 1nj9L1 LYS 167 HB2 -0.32 -0.04 0.14 -0.04 1.87 1.61 1nj9L1 LYS 167 HB3 -0.25 -0.02 -0.04 -0.04 1.79 1.45 1nj9L1 LYS 167 HG2 -0.50 0.04 -0.09 -0.04 1.46 0.87 1nj9L1 LYS 167 HG3 -1.62 -0.05 -0.10 -0.04 1.46 -0.35 1nj9L1 LYS 167 HD2 -0.16 -0.05 0.02 -0.04 1.69 1.46 1nj9L1 LYS 167 HD3 -0.16 0.07 0.08 -0.04 1.68 1.63 1nj9L1 LYS 167 HE2 0.10 -0.02 0.03 -0.04 2.99 3.06 1nj9L1 LYS 167 HE3 -0.09 -0.03 0.02 -0.04 2.99 2.86 1nj9L1 GLN 168 H -0.31 1.00 0.22 -0.55 8.47 8.83 1nj9L1 GLN 168 HA -0.10 0.18 0.79 -0.75 4.36 4.48 1nj9L1 GLN 168 HB2 -0.11 -0.18 -0.12 -0.04 2.15 1.70 1nj9L1 GLN 168 HB3 -0.07 -0.06 0.05 -0.04 2.02 1.90 1nj9L1 GLN 168 HG2 -0.10 0.05 -0.28 -0.04 2.40 2.03 1nj9L1 GLN 168 HG3 -0.20 0.34 -0.39 -0.04 2.39 2.10 1nj9L1 GLN 168 HE21 -0.04 0.01 -0.05 -0.04 6.97 6.86 1nj9L1 GLN 168 HE22 -0.07 -0.09 -0.15 -0.04 7.69 7.34 1nj9L1 SER 169 H -0.06 0.17 0.13 -0.55 8.46 8.15 1nj9L1 SER 169 HA -0.06 0.12 0.37 -0.75 4.49 4.17 1nj9L1 SER 169 HB2 -0.04 0.02 -0.01 -0.04 3.95 3.88 1nj9L1 SER 169 HB3 -0.04 0.05 0.10 -0.04 3.93 4.00 1nj9L1 ASN 170 H -0.07 0.02 -0.34 -0.55 8.53 7.59 1nj9L1 ASN 170 HA -0.05 0.16 0.51 -0.75 4.76 4.62 1nj9L1 ASN 170 HB2 -0.04 0.07 0.14 -0.04 2.88 3.00 1nj9L1 ASN 170 HB3 -0.04 -0.01 0.05 -0.04 2.79 2.75 1nj9L1 ASN 170 HD21 -0.03 -0.01 -0.07 -0.04 7.03 6.87 1nj9L1 ASN 170 HD22 -0.03 0.08 -0.01 -0.04 7.74 7.74 1nj9L1 ASN 171 H -0.11 0.55 -0.64 -0.55 8.53 7.79 1nj9L1 ASN 171 HA -0.15 0.08 0.33 -0.75 4.76 4.26 1nj9L1 ASN 171 HB2 -0.10 0.24 -0.13 -0.04 2.88 2.85 1nj9L1 ASN 171 HB3 -0.11 -0.05 0.07 -0.04 2.79 2.66 1nj9L1 ASN 171 HD21 -0.05 -0.04 -0.00 -0.04 7.03 6.90 1nj9L1 ASN 171 HD22 -0.08 0.02 -0.01 -0.04 7.74 7.63 1nj9L1 LYS 172 H -0.10 -0.05 -0.86 -0.55 8.42 6.86 1nj9L1 LYS 172 HA 0.10 0.15 0.39 -0.75 4.32 4.20 1nj9L1 LYS 172 HB2 -0.05 -0.10 -0.10 -0.04 1.87 1.58 1nj9L1 LYS 172 HB3 -0.06 -0.06 -0.16 -0.04 1.79 1.47 1nj9L1 LYS 172 HG2 0.14 -0.01 -0.40 -0.04 1.46 1.15 1nj9L1 LYS 172 HG3 0.01 0.06 -0.16 -0.04 1.46 1.34 1nj9L1 LYS 172 HD2 0.00 -0.10 -0.07 -0.04 1.69 1.48 1nj9L1 LYS 172 HD3 0.05 0.29 -0.20 -0.04 1.68 1.79 1nj9L1 LYS 172 HE2 0.04 0.04 -0.06 -0.04 2.99 2.97 1nj9L1 LYS 172 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.91 1nj9L1 TYR 173 H -0.20 0.44 0.04 -0.55 8.29 8.01 1nj9L1 TYR 173 HA -0.27 0.26 1.00 -0.75 4.56 4.79 1nj9L1 TYR 173 HB2 -1.36 0.19 0.01 -0.04 3.06 1.86 1nj9L1 TYR 173 HB3 -0.73 0.00 -0.05 -0.04 2.98 2.16 1nj9L1 TYR 173 HD2 -0.09 0.00 -0.49 -0.04 7.15 6.53 1nj9L1 TYR 173 HE2 0.04 0.01 -0.03 -0.04 6.85 6.84 1nj9L1 MET 174 H -0.07 0.63 0.33 -0.55 8.47 8.81 1nj9L1 MET 174 HA 0.10 0.24 0.91 -0.75 4.52 5.02 1nj9L1 MET 174 HB2 0.05 0.00 0.15 -0.04 2.15 2.31 1nj9L1 MET 174 HB3 -0.03 -0.12 -0.14 -0.04 2.03 1.70 1nj9L1 MET 174 HG2 0.02 0.09 -0.01 -0.04 2.63 2.70 1nj9L1 MET 174 HG3 0.07 -0.00 -0.43 -0.04 2.56 2.15 1nj9L1 MET 174 HE3 -0.02 -0.02 -0.09 -0.04 2.10 1.92 1nj9L1 ALA 175 H 0.18 0.71 0.45 -0.55 8.40 9.19 1nj9L1 ALA 175 HA 0.13 0.03 0.45 -0.75 4.34 4.20 1nj9L1 ALA 175 HB3 0.20 0.03 -0.13 -0.04 1.41 1.48 1nj9L1 SER 176 H 0.09 0.24 0.23 -0.55 8.46 8.47 1nj9L1 SER 176 HA -0.02 0.33 0.85 -0.75 4.49 4.90 1nj9L1 SER 176 HB2 -0.21 -0.01 -0.07 -0.04 3.95 3.62 1nj9L1 SER 176 HB3 -0.03 -0.04 -0.12 -0.04 3.93 3.70 1nj9L1 SER 177 H -0.09 0.44 0.29 -0.55 8.46 8.56 1nj9L1 SER 177 HA 0.17 0.37 1.01 -0.75 4.49 5.28 1nj9L1 SER 177 HB2 0.04 -0.01 -0.11 -0.04 3.95 3.83 1nj9L1 SER 177 HB3 0.26 -0.04 -0.10 -0.04 3.93 4.00 1nj9L1 TYR 178 H 0.40 0.66 0.25 -0.55 8.29 9.05 1nj9L1 TYR 178 HA 0.19 0.34 1.08 -0.75 4.56 5.41 1nj9L1 TYR 178 HB2 0.03 -0.02 0.10 -0.04 3.06 3.13 1nj9L1 TYR 178 HB3 0.01 -0.03 -0.03 -0.04 2.98 2.88 1nj9L1 TYR 178 HD2 0.06 0.20 -0.03 -0.04 7.15 7.33 1nj9L1 TYR 178 HE2 0.05 0.00 -0.12 -0.04 6.85 6.74 1nj9L1 LEU 179 H -0.04 0.72 0.25 -0.55 8.37 8.75 1nj9L1 LEU 179 HA -0.43 0.12 0.88 -0.75 4.35 4.17 1nj9L1 LEU 179 HB2 -2.44 0.03 -0.10 -0.04 1.64 -0.91 1nj9L1 LEU 179 HB3 -0.85 -0.06 0.16 -0.04 1.64 0.85 1nj9L1 LEU 179 HG -0.36 0.08 -0.33 -0.04 1.64 0.99 1nj9L1 LEU 179 HD13 -0.70 -0.01 -0.00 -0.04 0.93 0.17 1nj9L1 LEU 179 HD23 -0.23 -0.01 -0.10 -0.04 0.89 0.51 1nj9L1 THR 180 H -0.13 0.18 0.06 -0.55 8.28 7.84 1nj9L1 THR 180 HA -0.10 0.26 0.87 -0.75 4.39 4.67 1nj9L1 THR 180 HB -0.06 0.01 -0.01 -0.04 4.32 4.22 1nj9L1 THR 180 HG23 -0.05 -0.00 -0.07 -0.04 1.22 1.05 1nj9L1 LEU 181 H -0.06 0.28 0.21 -0.55 8.37 8.26 1nj9L1 LEU 181 HA -0.01 0.07 0.45 -0.75 4.35 4.10 1nj9L1 LEU 181 HB2 0.06 -0.08 0.11 -0.04 1.64 1.69 1nj9L1 LEU 181 HB3 0.02 0.05 0.16 -0.04 1.64 1.83 1nj9L1 LEU 181 HG -0.06 -0.05 -0.91 -0.04 1.64 0.57 1nj9L1 LEU 181 HD13 0.07 0.00 -0.14 -0.04 0.93 0.82 1nj9L1 LEU 181 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.78 1nj9L1 THR 182 H 0.05 0.10 0.19 -0.55 8.28 8.07 1nj9L1 THR 182 HA 0.02 0.47 0.89 -0.75 4.39 5.02 1nj9L1 THR 182 HB 0.03 0.01 0.21 -0.04 4.32 4.54 1nj9L1 THR 182 HG23 0.01 0.04 0.06 -0.04 1.22 1.29 1nj9L1 ALA 183 H 0.04 0.48 0.00 -0.55 8.40 8.38 1nj9L1 ALA 183 HA 0.18 0.08 0.26 -0.75 4.34 4.10 1nj9L1 ALA 183 HB3 0.08 0.04 0.03 -0.04 1.41 1.51 1nj9L1 ARG 184 H 0.07 0.12 -0.13 -0.55 8.46 7.96 1nj9L1 ARG 184 HA 0.05 0.12 0.31 -0.75 4.34 4.06 1nj9L1 ARG 184 HB2 0.04 -0.08 0.05 -0.04 1.90 1.87 1nj9L1 ARG 184 HB3 0.03 0.08 -0.10 -0.04 1.80 1.76 1nj9L1 ARG 184 HG2 0.02 0.03 0.00 -0.04 1.67 1.69 1nj9L1 ARG 184 HG3 0.02 0.06 0.01 -0.04 1.67 1.72 1nj9L1 ARG 184 HD2 0.03 -0.03 0.05 -0.04 3.22 3.23 1nj9L1 ARG 184 HD3 0.02 0.05 0.02 -0.04 3.22 3.27 1nj9L1 GLU 185 H 0.10 0.03 -0.37 -0.55 8.60 7.81 1nj9L1 GLU 185 HA 0.09 0.06 0.35 -0.75 4.29 4.03 1nj9L1 GLU 185 HB2 0.15 0.21 0.15 -0.04 2.09 2.56 1nj9L1 GLU 185 HB3 0.20 0.02 -0.05 -0.04 1.99 2.13 1nj9L1 GLU 185 HG2 0.10 0.06 0.03 -0.04 2.34 2.49 1nj9L1 GLU 185 HG3 0.07 -0.05 0.04 -0.04 2.34 2.36 1nj9L1 TRP 186 H 0.30 0.46 -0.10 -0.55 7.97 8.08 1nj9L1 TRP 186 HA 0.06 -0.02 0.31 -0.75 4.62 4.22 1nj9L1 TRP 186 HB2 -0.06 -0.04 -0.01 -0.04 3.23 3.07 1nj9L1 TRP 186 HB3 -0.01 0.09 0.15 -0.04 3.23 3.42 1nj9L1 TRP 186 HD1 -0.00 0.00 -0.12 -0.04 7.22 7.05 1nj9L1 TRP 186 HE1 0.00 0.01 -0.09 -0.04 10.20 10.09 1nj9L1 TRP 186 HE3 -0.65 -0.01 -0.05 -0.04 7.59 6.84 1nj9L1 TRP 186 HZ2 -0.00 0.03 -0.02 -0.04 7.44 7.41 1nj9L1 TRP 186 HZ3 -1.11 -0.02 -0.06 -0.04 7.13 5.89 1nj9L1 TRP 186 HH2 -0.07 -0.01 -0.02 -0.04 7.19 7.05 1nj9L1 GLU 187 H 0.16 0.87 -0.11 -0.55 8.60 8.97 1nj9L1 GLU 187 HA -0.24 0.03 0.45 -0.75 4.29 3.77 1nj9L1 GLU 187 HB2 0.02 0.02 0.00 -0.04 2.09 2.10 1nj9L1 GLU 187 HB3 -0.00 -0.05 0.12 -0.04 1.99 2.02 1nj9L1 GLU 187 HG2 0.18 -0.05 -0.03 -0.04 2.34 2.40 1nj9L1 GLU 187 HG3 0.24 0.26 0.04 -0.04 2.34 2.84 1nj9L1 ARG 188 H -0.03 0.35 -0.90 -0.55 8.46 7.33 1nj9L1 ARG 188 HA -0.13 0.10 0.84 -0.75 4.34 4.39 1nj9L1 ARG 188 HB2 -0.06 0.15 0.28 -0.04 1.90 2.24 1nj9L1 ARG 188 HB3 -0.42 -0.10 -0.03 -0.04 1.80 1.22 1nj9L1 ARG 188 HG2 -0.12 -0.12 -0.02 -0.04 1.67 1.37 1nj9L1 ARG 188 HG3 -0.17 -0.04 0.07 -0.04 1.67 1.49 1nj9L1 ARG 188 HD2 -0.04 0.29 -0.11 -0.04 3.22 3.32 1nj9L1 ARG 188 HD3 -0.03 -0.18 -0.16 -0.04 3.22 2.81 1nj9L1 HIS 189 H -0.01 0.27 0.01 -0.55 8.41 8.15 1nj9L1 HIS 189 HA -0.12 0.19 0.87 -0.75 4.63 4.82 1nj9L1 HIS 189 HB2 -0.26 0.07 0.01 -0.04 3.26 3.04 1nj9L1 HIS 189 HB3 -0.43 -0.24 0.12 -0.04 3.20 2.61 1nj9L1 HIS 189 HD2 0.08 0.04 -0.07 -0.04 6.97 6.97 1nj9L1 HIS 189 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 1nj9L1 SER 190 H -0.14 0.01 0.19 -0.55 8.46 7.97 1nj9L1 SER 190 HA -0.10 0.10 1.01 -0.75 4.49 4.75 1nj9L1 SER 190 HB2 -0.05 0.05 0.02 -0.04 3.95 3.93 1nj9L1 SER 190 HB3 -0.06 0.10 -0.01 -0.04 3.93 3.92 1nj9L1 SER 191 H -0.19 0.04 0.28 -0.55 8.46 8.04 1nj9L1 SER 191 HA 0.01 0.51 1.18 -0.75 4.49 5.44 1nj9L1 SER 191 HB2 -0.03 0.08 0.01 -0.04 3.95 3.98 1nj9L1 SER 191 HB3 -0.09 -0.07 0.19 -0.04 3.93 3.91 1nj9L1 TYR 192 H 0.23 0.54 0.35 -0.55 8.29 8.86 1nj9L1 TYR 192 HA 0.16 0.12 1.01 -0.75 4.56 5.09 1nj9L1 TYR 192 HB2 0.33 0.03 0.13 -0.04 3.06 3.51 1nj9L1 TYR 192 HB3 0.39 0.04 0.00 -0.04 2.98 3.38 1nj9L1 TYR 192 HD2 0.10 0.03 -0.10 -0.04 7.15 7.14 1nj9L1 TYR 192 HE2 -0.26 0.04 -0.19 -0.04 6.85 6.40 1nj9L1 SER 193 H 0.24 0.58 0.32 -0.55 8.46 9.05 1nj9L1 SER 193 HA 0.07 0.40 1.25 -0.75 4.49 5.45 1nj9L1 SER 193 HB2 0.03 -0.09 -0.18 -0.04 3.95 3.66 1nj9L1 SER 193 HB3 0.03 -0.00 -0.00 -0.04 3.93 3.92 1nj9L1 CYS 194 H -0.21 0.79 0.29 -0.55 8.50 8.83 1nj9L1 CYS 194 HA -0.86 0.24 0.83 -0.75 4.58 4.04 1nj9L1 CYS 194 HB2 -1.70 -0.02 -0.15 -0.04 2.97 1.06 1nj9L1 CYS 194 HB3 -0.51 0.04 0.12 -0.04 2.97 2.58 1nj9L1 GLN 195 H -0.29 0.96 0.23 -0.55 8.47 8.83 1nj9L1 GLN 195 HA -0.15 0.35 1.07 -0.75 4.36 4.88 1nj9L1 GLN 195 HB2 -0.07 0.03 -0.34 -0.04 2.15 1.72 1nj9L1 GLN 195 HB3 -0.09 -0.11 -0.15 -0.04 2.02 1.63 1nj9L1 GLN 195 HG2 -0.10 0.17 0.10 -0.04 2.40 2.53 1nj9L1 GLN 195 HG3 -0.06 -0.02 -0.10 -0.04 2.39 2.17 1nj9L1 GLN 195 HE21 -0.02 -0.01 -0.13 -0.04 6.97 6.76 1nj9L1 GLN 195 HE22 -0.03 0.03 -0.13 -0.04 7.69 7.52 1nj9L1 VAL 196 H -0.13 0.80 0.19 -0.55 8.24 8.54 1nj9L1 VAL 196 HA -0.14 0.12 0.88 -0.75 4.13 4.24 1nj9L1 VAL 196 HB -0.13 0.00 0.08 -0.04 2.12 2.04 1nj9L1 VAL 196 HG13 -0.21 -0.00 -0.26 -0.04 0.97 0.45 1nj9L1 VAL 196 HG23 -0.18 0.00 -0.18 -0.04 0.95 0.55 1nj9L1 THR 197 H -0.09 1.12 0.47 -0.55 8.28 9.23 1nj9L1 THR 197 HA -0.03 0.25 0.90 -0.75 4.39 4.75 1nj9L1 THR 197 HB -0.05 -0.04 0.23 -0.04 4.32 4.43 1nj9L1 THR 197 HG23 -0.04 0.03 -0.17 -0.04 1.22 0.99 1nj9L1 HIS 198 H 0.04 0.52 0.05 -0.55 8.41 8.48 1nj9L1 HIS 198 HA -0.11 0.25 0.82 -0.75 4.63 4.84 1nj9L1 HIS 198 HB2 -0.21 -0.05 -0.12 -0.04 3.26 2.84 1nj9L1 HIS 198 HB3 -0.05 -0.02 0.17 -0.04 3.20 3.26 1nj9L1 HIS 198 HD2 0.06 -0.07 0.06 -0.04 6.97 6.97 1nj9L1 HIS 198 HE1 0.09 0.18 -0.07 -0.04 7.75 7.91 1nj9L1 GLU 199 H -0.10 0.17 0.02 -0.55 8.60 8.14 1nj9L1 GLU 199 HA -0.12 0.04 0.28 -0.75 4.29 3.74 1nj9L1 GLU 199 HB2 -0.18 0.23 -0.13 -0.04 2.09 1.96 1nj9L1 GLU 199 HB3 -0.13 -0.41 0.35 -0.04 1.99 1.76 1nj9L1 GLU 199 HG2 -0.10 0.01 0.05 -0.04 2.34 2.26 1nj9L1 GLU 199 HG3 -0.11 -0.01 0.06 -0.04 2.34 2.25 1nj9L1 GLY 200 H -0.21 0.15 0.13 -0.55 8.43 7.94 1nj9L1 GLY 200 HA2 -0.17 0.13 0.53 -0.51 4.01 4.00 1nj9L1 GLY 200 HA3 -0.30 -0.00 0.38 -0.51 4.01 3.57 1nj9L1 HIS 201 H -0.08 0.30 -0.64 -0.55 8.41 7.45 1nj9L1 HIS 201 HA -0.02 0.14 0.89 -0.75 4.63 4.89 1nj9L1 HIS 201 HB2 -0.01 0.07 0.05 -0.04 3.26 3.34 1nj9L1 HIS 201 HB3 -0.01 -0.00 -0.04 -0.04 3.20 3.11 1nj9L1 HIS 201 HD2 -0.03 0.06 -0.04 -0.04 6.97 6.91 1nj9L1 HIS 201 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65 1nj9L1 THR 202 H 0.04 0.15 0.04 -0.55 8.28 7.97 1nj9L1 THR 202 HA -0.01 0.51 1.05 -0.75 4.39 5.18 1nj9L1 THR 202 HB -0.01 -0.05 0.05 -0.04 4.32 4.26 1nj9L1 THR 202 HG23 -0.05 -0.01 -0.49 -0.04 1.22 0.63 1nj9L1 VAL 203 H -0.03 0.63 0.23 -0.55 8.24 8.52 1nj9L1 VAL 203 HA -0.03 0.06 0.70 -0.75 4.13 4.11 1nj9L1 VAL 203 HB -0.06 -0.08 0.22 -0.04 2.12 2.16 1nj9L1 VAL 203 HG13 -0.04 0.03 -0.01 -0.04 0.97 0.91 1nj9L1 VAL 203 HG23 -0.01 0.05 0.01 -0.04 0.95 0.96 1nj9L1 GLU 204 H -0.04 0.16 0.21 -0.55 8.60 8.38 1nj9L1 GLU 204 HA -0.10 0.14 0.83 -0.75 4.29 4.40 1nj9L1 GLU 204 HB2 -0.05 0.01 -0.04 -0.04 2.09 1.96 1nj9L1 GLU 204 HB3 -0.04 0.01 0.08 -0.04 1.99 2.00 1nj9L1 GLU 204 HG2 -0.04 -0.04 -0.24 -0.04 2.34 1.98 1nj9L1 GLU 204 HG3 -0.06 -0.12 -0.18 -0.04 2.34 1.93 1nj9L1 LYS 205 H -0.12 0.27 0.10 -0.55 8.42 8.11 1nj9L1 LYS 205 HA -0.06 0.07 0.70 -0.75 4.32 4.29 1nj9L1 LYS 205 HB2 -0.11 0.10 -0.16 -0.04 1.87 1.65 1nj9L1 LYS 205 HB3 -0.16 -0.02 0.13 -0.04 1.79 1.70 1nj9L1 LYS 205 HG2 -0.09 -0.06 -0.08 -0.04 1.46 1.19 1nj9L1 LYS 205 HG3 -0.07 0.07 0.07 -0.04 1.46 1.49 1nj9L1 LYS 205 HD2 -0.11 0.06 -0.37 -0.04 1.69 1.23 1nj9L1 LYS 205 HD3 -0.14 -0.37 -0.13 -0.04 1.68 0.99 1nj9L1 LYS 205 HE2 -0.11 0.06 0.26 -0.04 2.99 3.17 1nj9L1 LYS 205 HE3 -0.09 -0.01 0.11 -0.04 2.99 2.96 1nj9L1 SER 206 H -0.02 0.17 0.12 -0.55 8.46 8.19 1nj9L1 SER 206 HA 0.06 0.39 1.18 -0.75 4.49 5.36 1nj9L1 SER 206 HB2 0.01 0.02 -0.03 -0.04 3.95 3.91 1nj9L1 SER 206 HB3 0.05 -0.09 0.02 -0.04 3.93 3.86 1nj9L1 LEU 207 H 0.12 0.22 0.23 -0.55 8.37 8.40 1nj9L1 LEU 207 HA 0.08 0.08 0.49 -0.75 4.35 4.24 1nj9L1 LEU 207 HB2 0.17 0.02 -0.07 -0.04 1.64 1.72 1nj9L1 LEU 207 HB3 0.11 0.17 0.04 -0.04 1.64 1.91 1nj9L1 LEU 207 HG 0.28 0.04 0.04 -0.04 1.64 1.96 1nj9L1 LEU 207 HD13 0.41 -0.02 -0.11 -0.04 0.93 1.17 1nj9L1 LEU 207 HD23 0.15 0.03 -0.31 -0.04 0.89 0.71 1nj9L1 SER 208 H 0.08 0.27 0.05 -0.55 8.46 8.31 1nj9L1 SER 208 HA 0.06 0.38 0.96 -0.75 4.49 5.13 1nj9L1 SER 208 HB2 0.02 -0.07 -0.03 -0.04 3.95 3.83 1nj9L1 SER 208 HB3 0.03 0.04 0.14 -0.04 3.93 4.09 1nj9L1 ARG 209 H 0.09 0.37 0.09 -0.55 8.46 8.46 1nj9L1 ARG 209 HA 0.15 0.05 0.49 -0.75 4.34 4.28 1nj9L1 ARG 209 HB2 0.40 -0.01 0.06 -0.04 1.90 2.31 1nj9L1 ARG 209 HB3 -0.21 0.03 0.12 -0.04 1.80 1.70 1nj9L1 ARG 209 HG2 -0.05 0.03 -0.55 -0.04 1.67 1.06 1nj9L1 ARG 209 HG3 -0.01 -0.02 -0.09 -0.04 1.67 1.51 1nj9L1 ARG 209 HD2 -1.22 0.03 -0.03 -0.04 3.22 1.96 1nj9L1 ARG 209 HD3 -0.30 -0.19 0.06 -0.04 3.22 2.75 1nj9L1 ALA 210 H -0.06 0.08 -0.05 -0.55 8.40 7.83 1nj9L1 ALA 210 HA -0.01 0.15 0.29 -0.75 4.34 4.03 1nj9L1 ALA 210 HB3 -0.05 0.06 -0.05 -0.04 1.41 1.33