============================================================================= 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. PHE 20 1.000 -2.315 -5.216 5.660 -99.200 -91.000 PHE 36 1.000 -19.481 -22.795 -22.372 -99.200 -91.000 HIS 51 0.900 -26.721 -1.100 -41.194 -99.200 -91.000 HIS 69 0.900 -25.026 -10.186 -20.042 -99.200 -91.000 PHE 74 1.000 -10.296 -21.170 -15.478 -99.200 -91.000 HIS 82 0.900 -19.861 -10.841 -11.980 -99.200 -91.000 TRP 83 1.040 -14.812 -7.104 -8.334 -99.200 -91.000 TRP6 83 1.020 -14.630 -4.775 -8.668 -99.200 -91.000 HIS 84 0.900 -14.850 -9.600 -17.685 -99.200 -91.000 HIS 94 0.900 -5.625 1.243 -15.785 -99.200 -91.000 PHE 102 1.000 -6.704 -4.807 1.998 -99.200 -91.000 TYR 109 0.840 -7.189 2.711 -3.066 -99.200 -91.000 PHE 114 1.000 -4.354 -1.798 3.610 -99.200 -91.000 PHE 115 1.000 1.634 -4.142 1.179 -99.200 -91.000 PHE 118 1.000 -5.660 2.707 2.397 -99.200 -91.000 PHE 141 1.000 5.521 11.016 14.332 -99.200 -91.000 TYR 143 0.840 11.809 10.792 10.371 -99.200 -91.000 HIS 144 0.900 13.942 6.429 2.705 -99.200 -91.000 HIS 146 0.900 21.582 5.932 1.837 -99.200 -91.000 PHE 148 1.000 17.128 8.652 12.316 -99.200 -91.000 PHE 163 1.000 17.359 10.669 17.476 -99.200 -91.000 TYR 164 0.840 18.603 17.525 22.332 -99.200 -91.000 TYR 177 0.840 18.972 21.157 21.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jtnA16 SER 1 HA 0.00 -0.03 0.18 -0.75 4.49 3.89 2jtnA16 SER 1 HB2 0.00 -0.03 0.02 -0.04 3.95 3.90 2jtnA16 SER 1 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.87 2jtnA16 SER 2 H -0.00 0.22 0.05 -0.55 8.46 8.19 2jtnA16 SER 2 HA 0.00 0.09 0.93 -0.75 4.49 4.76 2jtnA16 SER 2 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 2jtnA16 SER 2 HB3 0.00 -0.04 0.05 -0.04 3.93 3.89 2jtnA16 GLN 3 H 0.00 0.13 0.09 -0.55 8.47 8.15 2jtnA16 GLN 3 HA -0.00 0.13 0.40 -0.75 4.36 4.14 2jtnA16 GLN 3 HB2 0.00 -0.09 0.10 -0.04 2.15 2.12 2jtnA16 GLN 3 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 2jtnA16 GLN 3 HG2 0.01 -0.04 0.00 -0.04 2.40 2.33 2jtnA16 GLN 3 HG3 0.01 -0.03 -0.11 -0.04 2.39 2.21 2jtnA16 GLN 3 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 2jtnA16 GLN 3 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 2jtnA16 VAL 4 H -0.00 0.15 0.01 -0.55 8.24 7.85 2jtnA16 VAL 4 HA 0.00 0.14 0.80 -0.75 4.13 4.32 2jtnA16 VAL 4 HB -0.03 -0.01 0.08 -0.04 2.12 2.12 2jtnA16 VAL 4 HG13 -0.03 0.07 -0.15 -0.04 0.97 0.81 2jtnA16 VAL 4 HG23 -0.01 -0.00 0.09 -0.04 0.95 0.98 2jtnA16 PRO 5 HA 0.02 0.11 0.48 -0.51 4.44 4.54 2jtnA16 PRO 5 HB2 0.03 0.07 -0.03 -0.04 2.28 2.30 2jtnA16 PRO 5 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2jtnA16 PRO 5 HG2 0.04 -0.03 0.04 -0.04 2.03 2.05 2jtnA16 PRO 5 HG3 0.02 0.08 0.01 -0.04 2.03 2.10 2jtnA16 PRO 5 HD2 0.04 0.14 0.07 -0.04 3.68 3.89 2jtnA16 PRO 5 HD3 0.02 0.11 -0.15 -0.04 3.65 3.58 2jtnA16 ASP 6 H 0.07 0.07 -0.07 -0.55 8.40 7.92 2jtnA16 ASP 6 HA 0.03 0.20 0.49 -0.75 4.63 4.60 2jtnA16 ASP 6 HB2 0.11 -0.05 -0.03 -0.04 2.71 2.69 2jtnA16 ASP 6 HB3 0.10 0.00 0.19 -0.04 2.70 2.95 2jtnA16 VAL 7 H 0.00 0.09 -0.06 -0.55 8.24 7.72 2jtnA16 VAL 7 HA -0.50 0.15 0.83 -0.75 4.13 3.85 2jtnA16 VAL 7 HB 0.05 -0.03 0.03 -0.04 2.12 2.13 2jtnA16 VAL 7 HG13 -0.08 -0.01 -0.03 -0.04 0.97 0.81 2jtnA16 VAL 7 HG23 -0.65 0.01 0.02 -0.04 0.95 0.30 2jtnA16 MET 8 H -0.64 0.21 0.18 -0.55 8.47 7.68 2jtnA16 MET 8 HA -0.19 0.16 0.56 -0.75 4.52 4.29 2jtnA16 MET 8 HB2 -0.57 -0.00 -0.01 -0.04 2.15 1.52 2jtnA16 MET 8 HB3 -0.20 0.03 0.12 -0.04 2.03 1.95 2jtnA16 MET 8 HG2 -0.19 0.18 -0.52 -0.04 2.63 2.06 2jtnA16 MET 8 HG3 -0.40 -0.08 -0.30 -0.04 2.56 1.74 2jtnA16 MET 8 HE3 -1.14 -0.04 -0.14 -0.04 2.10 0.74 2jtnA16 VAL 9 H -0.07 0.25 0.12 -0.55 8.24 7.99 2jtnA16 VAL 9 HA 0.14 -0.02 0.81 -0.75 4.13 4.31 2jtnA16 VAL 9 HB -0.04 -0.01 -0.29 -0.04 2.12 1.74 2jtnA16 VAL 9 HG13 0.02 0.01 -0.10 -0.04 0.97 0.85 2jtnA16 VAL 9 HG23 0.05 -0.01 -0.53 -0.04 0.95 0.42 2jtnA16 VAL 10 H 0.39 0.71 0.23 -0.55 8.24 9.01 2jtnA16 VAL 10 HA 0.29 -0.01 0.31 -0.75 4.13 3.96 2jtnA16 VAL 10 HB 0.05 0.21 -0.09 -0.04 2.12 2.25 2jtnA16 VAL 10 HG13 0.01 -0.00 -0.33 -0.04 0.97 0.61 2jtnA16 VAL 10 HG23 -0.33 -0.00 -0.12 -0.04 0.95 0.46 2jtnA16 GLY 11 H 0.07 0.10 0.05 -0.55 8.43 8.11 2jtnA16 GLY 11 HA2 0.04 0.12 0.91 -0.51 4.01 4.56 2jtnA16 GLY 11 HA3 0.04 0.08 0.37 -0.51 4.01 3.98 2jtnA16 GLU 12 H 0.01 0.14 0.13 -0.55 8.60 8.34 2jtnA16 GLU 12 HA -0.00 0.08 0.55 -0.75 4.29 4.16 2jtnA16 GLU 12 HB2 0.00 -0.06 0.15 -0.04 2.09 2.14 2jtnA16 GLU 12 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 2jtnA16 GLU 12 HG2 0.00 -0.04 0.07 -0.04 2.34 2.33 2jtnA16 GLU 12 HG3 0.00 -0.03 0.03 -0.04 2.34 2.30 2jtnA16 PRO 13 HA -0.04 -0.01 0.11 -0.51 4.44 3.99 2jtnA16 PRO 13 HB2 -0.02 0.01 -0.17 -0.04 2.28 2.05 2jtnA16 PRO 13 HB3 -0.04 -0.08 -0.30 -0.04 2.02 1.56 2jtnA16 PRO 13 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 2jtnA16 PRO 13 HG3 -0.03 0.02 0.02 -0.04 2.03 2.00 2jtnA16 PRO 13 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 2jtnA16 PRO 13 HD3 -0.01 0.16 0.30 -0.04 3.65 4.06 2jtnA16 THR 14 H -0.03 0.76 0.29 -0.55 8.28 8.74 2jtnA16 THR 14 HA -0.01 0.02 0.51 -0.75 4.39 4.15 2jtnA16 THR 14 HB -0.01 0.11 0.03 -0.04 4.32 4.42 2jtnA16 THR 14 HG23 -0.01 0.04 -0.06 -0.04 1.22 1.15 2jtnA16 LEU 15 H -0.01 0.23 0.15 -0.55 8.37 8.19 2jtnA16 LEU 15 HA -0.01 0.16 0.71 -0.75 4.35 4.46 2jtnA16 LEU 15 HB2 -0.01 0.11 -0.13 -0.04 1.64 1.57 2jtnA16 LEU 15 HB3 -0.01 -0.13 -0.10 -0.04 1.64 1.36 2jtnA16 LEU 15 HG -0.02 0.00 -0.14 -0.04 1.64 1.44 2jtnA16 LEU 15 HD13 -0.02 -0.09 -0.17 -0.04 0.93 0.62 2jtnA16 LEU 15 HD23 -0.02 0.07 0.08 -0.04 0.89 0.98 2jtnA16 MET 16 H 0.00 0.13 0.12 -0.55 8.47 8.17 2jtnA16 MET 16 HA 0.01 0.08 0.41 -0.75 4.52 4.26 2jtnA16 MET 16 HB2 0.02 -0.02 0.15 -0.04 2.15 2.25 2jtnA16 MET 16 HB3 0.03 0.01 0.05 -0.04 2.03 2.08 2jtnA16 MET 16 HG2 0.04 0.01 0.07 -0.04 2.63 2.71 2jtnA16 MET 16 HG3 0.02 -0.03 0.11 -0.04 2.56 2.62 2jtnA16 MET 16 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2jtnA16 GLY 17 H -0.01 0.27 0.12 -0.55 8.43 8.27 2jtnA16 GLY 17 HA2 -0.02 -0.10 0.29 -0.51 4.01 3.67 2jtnA16 GLY 17 HA3 -0.01 0.09 0.37 -0.51 4.01 3.94 2jtnA16 GLY 18 H -0.03 -0.00 -0.04 -0.55 8.43 7.82 2jtnA16 GLY 18 HA2 -0.02 0.16 0.49 -0.51 4.01 4.12 2jtnA16 GLY 18 HA3 -0.02 0.04 0.24 -0.51 4.01 3.77 2jtnA16 GLU 19 H -0.03 0.09 0.17 -0.55 8.60 8.28 2jtnA16 GLU 19 HA -0.25 0.01 0.34 -0.75 4.29 3.64 2jtnA16 GLU 19 HB2 -0.10 -0.15 -0.23 -0.04 2.09 1.57 2jtnA16 GLU 19 HB3 -0.08 0.25 0.20 -0.04 1.99 2.32 2jtnA16 GLU 19 HG2 -0.50 0.01 0.12 -0.04 2.34 1.93 2jtnA16 GLU 19 HG3 -0.23 -0.07 0.06 -0.04 2.34 2.07 2jtnA16 PHE 20 H 0.09 -0.06 -0.30 -0.55 8.34 7.51 2jtnA16 PHE 20 HA 0.05 0.02 0.23 -0.75 4.62 4.17 2jtnA16 PHE 20 HB2 0.25 -0.05 -0.46 -0.04 3.15 2.85 2jtnA16 PHE 20 HB3 0.21 0.06 0.07 -0.04 3.06 3.36 2jtnA16 PHE 20 HD2 0.14 0.04 0.04 -0.04 7.28 7.45 2jtnA16 PHE 20 HE2 0.16 0.04 0.02 -0.04 7.38 7.56 2jtnA16 PHE 20 HZ -0.06 0.02 0.00 -0.04 7.32 7.25 2jtnA16 GLY 21 H 0.21 0.18 0.17 -0.55 8.43 8.44 2jtnA16 GLY 21 HA2 0.07 0.23 0.78 -0.51 4.01 4.58 2jtnA16 GLY 21 HA3 -0.00 0.01 0.28 -0.51 4.01 3.78 2jtnA16 ASP 22 H 0.05 0.19 0.17 -0.55 8.40 8.26 2jtnA16 ASP 22 HA 0.07 0.13 0.64 -0.75 4.63 4.72 2jtnA16 ASP 22 HB2 0.03 -0.02 0.16 -0.04 2.71 2.84 2jtnA16 ASP 22 HB3 0.01 0.08 0.02 -0.04 2.70 2.77 2jtnA16 GLU 23 H 0.00 0.01 0.08 -0.55 8.60 8.15 2jtnA16 GLU 23 HA -0.02 0.12 0.38 -0.75 4.29 4.02 2jtnA16 GLU 23 HB2 -0.01 -0.08 0.10 -0.04 2.09 2.05 2jtnA16 GLU 23 HB3 -0.02 0.07 -0.01 -0.04 1.99 1.99 2jtnA16 GLU 23 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.32 2jtnA16 GLU 23 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 2jtnA16 ASP 24 H -0.01 -0.14 -0.62 -0.55 8.40 7.09 2jtnA16 ASP 24 HA -0.04 0.04 0.33 -0.75 4.63 4.21 2jtnA16 ASP 24 HB2 -0.01 0.06 0.04 -0.04 2.71 2.75 2jtnA16 ASP 24 HB3 -0.03 0.03 -0.00 -0.04 2.70 2.65 2jtnA16 GLU 25 H -0.02 0.08 -0.03 -0.55 8.60 8.08 2jtnA16 GLU 25 HA -0.23 0.06 0.49 -0.75 4.29 3.86 2jtnA16 GLU 25 HB2 -0.59 -0.04 0.11 -0.04 2.09 1.53 2jtnA16 GLU 25 HB3 -0.56 0.02 -0.00 -0.04 1.99 1.41 2jtnA16 GLU 25 HG2 -3.44 -0.11 0.08 -0.04 2.34 -1.17 2jtnA16 GLU 25 HG3 -0.82 0.17 0.07 -0.04 2.34 1.72 2jtnA16 ARG 26 H -0.30 0.05 0.17 -0.55 8.46 7.82 2jtnA16 ARG 26 HA -0.11 0.14 0.59 -0.75 4.34 4.21 2jtnA16 ARG 26 HB2 -0.09 0.01 0.10 -0.04 1.90 1.88 2jtnA16 ARG 26 HB3 -0.10 0.03 0.16 -0.04 1.80 1.84 2jtnA16 ARG 26 HG2 -0.26 -0.04 0.26 -0.04 1.67 1.60 2jtnA16 ARG 26 HG3 -0.14 -0.12 0.15 -0.04 1.67 1.52 2jtnA16 ARG 26 HD2 -0.10 -0.00 0.06 -0.04 3.22 3.13 2jtnA16 ARG 26 HD3 -0.06 -0.05 0.05 -0.04 3.22 3.12 2jtnA16 LEU 27 H -0.09 0.27 0.26 -0.55 8.37 8.26 2jtnA16 LEU 27 HA -0.10 -0.03 0.61 -0.75 4.35 4.07 2jtnA16 LEU 27 HB2 -0.05 0.15 0.15 -0.04 1.64 1.85 2jtnA16 LEU 27 HB3 -0.03 0.15 0.04 -0.04 1.64 1.75 2jtnA16 LEU 27 HG -0.03 -0.06 0.28 -0.04 1.64 1.80 2jtnA16 LEU 27 HD13 -0.03 -0.04 0.04 -0.04 0.93 0.85 2jtnA16 LEU 27 HD23 0.00 0.01 0.04 -0.04 0.89 0.89 2jtnA16 ILE 28 H -0.05 -0.06 0.13 -0.55 8.25 7.72 2jtnA16 ILE 28 HA -0.03 0.07 0.32 -0.75 4.18 3.78 2jtnA16 ILE 28 HB 0.01 0.01 -0.25 -0.04 1.89 1.61 2jtnA16 ILE 28 HG12 -0.03 -0.23 -0.35 -0.04 1.49 0.84 2jtnA16 ILE 28 HG13 -0.01 0.05 -0.14 -0.04 1.21 1.07 2jtnA16 ILE 28 HG23 -0.06 0.03 -0.22 -0.04 0.93 0.64 2jtnA16 ILE 28 HD13 0.01 0.03 -0.45 -0.04 0.88 0.43 2jtnA16 THR 29 H 0.02 0.42 0.09 -0.55 8.28 8.26 2jtnA16 THR 29 HA -0.01 0.15 0.91 -0.75 4.39 4.69 2jtnA16 THR 29 HB 0.02 -0.18 0.31 -0.04 4.32 4.43 2jtnA16 THR 29 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.09 2jtnA16 ARG 30 H -0.01 0.24 0.06 -0.55 8.46 8.20 2jtnA16 ARG 30 HA -0.01 0.12 0.68 -0.75 4.34 4.37 2jtnA16 ARG 30 HB2 0.01 0.03 0.07 -0.04 1.90 1.97 2jtnA16 ARG 30 HB3 -0.01 -0.01 0.18 -0.04 1.80 1.91 2jtnA16 ARG 30 HG2 0.03 -0.04 -0.06 -0.04 1.67 1.56 2jtnA16 ARG 30 HG3 0.03 0.02 -0.04 -0.04 1.67 1.63 2jtnA16 ARG 30 HD2 0.07 0.01 -0.06 -0.04 3.22 3.20 2jtnA16 ARG 30 HD3 0.04 0.03 -0.04 -0.04 3.22 3.21 2jtnA16 LEU 31 H -0.09 0.62 0.42 -0.55 8.37 8.77 2jtnA16 LEU 31 HA -0.20 0.09 0.70 -0.75 4.35 4.18 2jtnA16 LEU 31 HB2 -0.09 0.05 0.08 -0.04 1.64 1.65 2jtnA16 LEU 31 HB3 -0.07 0.05 -0.06 -0.04 1.64 1.52 2jtnA16 LEU 31 HG -0.03 -0.02 -0.36 -0.04 1.64 1.18 2jtnA16 LEU 31 HD13 -0.03 0.09 -0.18 -0.04 0.93 0.77 2jtnA16 LEU 31 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2jtnA16 GLU 32 H -0.20 0.11 0.20 -0.55 8.60 8.16 2jtnA16 GLU 32 HA -0.24 0.08 1.02 -0.75 4.29 4.39 2jtnA16 GLU 32 HB2 -0.06 -0.01 0.11 -0.04 2.09 2.09 2jtnA16 GLU 32 HB3 0.01 0.12 0.21 -0.04 1.99 2.28 2jtnA16 GLU 32 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 2jtnA16 GLU 32 HG3 -0.89 -0.07 -0.06 -0.04 2.34 1.28 2jtnA16 ASN 33 H 0.01 0.64 0.25 -0.55 8.53 8.89 2jtnA16 ASN 33 HA -0.02 0.18 0.66 -0.75 4.76 4.83 2jtnA16 ASN 33 HB2 0.01 0.09 -0.07 -0.04 2.88 2.87 2jtnA16 ASN 33 HB3 -0.01 -0.20 0.08 -0.04 2.79 2.62 2jtnA16 ASN 33 HD21 -0.11 -0.03 -0.11 -0.04 7.03 6.74 2jtnA16 ASN 33 HD22 -0.18 0.01 -0.13 -0.04 7.74 7.41 2jtnA16 THR 34 H -0.00 0.13 0.04 -0.55 8.28 7.90 2jtnA16 THR 34 HA 0.05 0.21 0.75 -0.75 4.39 4.65 2jtnA16 THR 34 HB -0.00 -0.00 0.06 -0.04 4.32 4.34 2jtnA16 THR 34 HG23 0.00 0.00 0.08 -0.04 1.22 1.27 2jtnA16 GLN 35 H 0.05 0.09 -0.16 -0.55 8.47 7.91 2jtnA16 GLN 35 HA 0.03 0.25 0.73 -0.75 4.36 4.60 2jtnA16 GLN 35 HB2 -0.00 -0.07 0.01 -0.04 2.15 2.05 2jtnA16 GLN 35 HB3 0.01 0.07 -0.13 -0.04 2.02 1.93 2jtnA16 GLN 35 HG2 -0.05 0.11 -0.05 -0.04 2.40 2.36 2jtnA16 GLN 35 HG3 -0.04 -0.01 -0.16 -0.04 2.39 2.14 2jtnA16 GLN 35 HE21 -0.20 -0.18 -0.22 -0.04 6.97 6.33 2jtnA16 GLN 35 HE22 -0.07 0.65 -0.32 -0.04 7.69 7.90 2jtnA16 PHE 36 H 0.08 0.13 -0.21 -0.55 8.34 7.79 2jtnA16 PHE 36 HA 0.02 0.08 0.26 -0.75 4.62 4.22 2jtnA16 PHE 36 HB2 0.01 -0.02 -0.53 -0.04 3.15 2.57 2jtnA16 PHE 36 HB3 0.01 0.03 0.18 -0.04 3.06 3.24 2jtnA16 PHE 36 HD2 0.02 0.00 -0.14 -0.04 7.28 7.12 2jtnA16 PHE 36 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 2jtnA16 PHE 36 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 2jtnA16 ASP 37 H 0.20 0.74 0.20 -0.55 8.40 9.00 2jtnA16 ASP 37 HA 0.09 0.09 0.79 -0.75 4.63 4.85 2jtnA16 ASP 37 HB2 0.10 0.08 0.19 -0.04 2.71 3.04 2jtnA16 ASP 37 HB3 0.06 -0.03 0.12 -0.04 2.70 2.81 2jtnA16 ALA 38 H 0.03 0.33 -0.35 -0.55 8.40 7.87 2jtnA16 ALA 38 HA -0.04 0.15 0.82 -0.75 4.34 4.51 2jtnA16 ALA 38 HB3 -0.08 0.01 0.01 -0.04 1.41 1.30 2jtnA16 ALA 39 H 0.00 0.11 -0.16 -0.55 8.40 7.80 2jtnA16 ALA 39 HA 0.04 -0.08 0.34 -0.75 4.34 3.89 2jtnA16 ALA 39 HB3 0.05 0.05 -0.08 -0.04 1.41 1.39 2jtnA16 ASN 40 H 0.05 0.01 0.05 -0.55 8.53 8.09 2jtnA16 ASN 40 HA 0.04 0.02 0.37 -0.75 4.76 4.43 2jtnA16 ASN 40 HB2 0.04 -0.08 -0.03 -0.04 2.88 2.77 2jtnA16 ASN 40 HB3 0.06 0.22 0.16 -0.04 2.79 3.19 2jtnA16 ASN 40 HD21 0.02 -0.04 0.11 -0.04 7.03 7.08 2jtnA16 ASN 40 HD22 0.01 -0.05 0.05 -0.04 7.74 7.71 2jtnA16 GLY 41 H 0.03 -0.03 -0.06 -0.55 8.43 7.83 2jtnA16 GLY 41 HA2 0.01 0.23 0.47 -0.51 4.01 4.21 2jtnA16 GLY 41 HA3 0.02 -0.14 0.37 -0.51 4.01 3.75 2jtnA16 ILE 42 H -0.00 0.01 0.10 -0.55 8.25 7.81 2jtnA16 ILE 42 HA -0.03 0.17 0.62 -0.75 4.18 4.19 2jtnA16 ILE 42 HB 0.01 -0.15 0.20 -0.04 1.89 1.91 2jtnA16 ILE 42 HG12 -0.09 -0.02 0.04 -0.04 1.49 1.38 2jtnA16 ILE 42 HG13 -0.10 0.06 -0.00 -0.04 1.21 1.13 2jtnA16 ILE 42 HG23 -0.01 -0.00 -0.09 -0.04 0.93 0.79 2jtnA16 ILE 42 HD13 -0.22 0.00 0.03 -0.04 0.88 0.65 2jtnA16 ASP 43 H 0.02 -0.02 0.08 -0.55 8.40 7.93 2jtnA16 ASP 43 HA 0.01 0.08 0.34 -0.75 4.63 4.31 2jtnA16 ASP 43 HB2 0.03 -0.01 0.12 -0.04 2.71 2.80 2jtnA16 ASP 43 HB3 0.02 0.03 -0.04 -0.04 2.70 2.67 2jtnA16 ASP 44 H 0.01 0.07 0.08 -0.55 8.40 8.01 2jtnA16 ASP 44 HA 0.01 -0.02 0.33 -0.75 4.63 4.20 2jtnA16 ASP 44 HB2 0.02 0.11 -0.36 -0.04 2.71 2.44 2jtnA16 ASP 44 HB3 0.02 -0.01 0.14 -0.04 2.70 2.81 2jtnA16 GLU 45 H 0.01 0.06 -0.02 -0.55 8.60 8.10 2jtnA16 GLU 45 HA 0.01 0.28 0.74 -0.75 4.29 4.57 2jtnA16 GLU 45 HB2 0.00 0.08 -0.02 -0.04 2.09 2.11 2jtnA16 GLU 45 HB3 0.00 -0.07 0.18 -0.04 1.99 2.07 2jtnA16 GLU 45 HG2 0.00 -0.05 -0.08 -0.04 2.34 2.17 2jtnA16 GLU 45 HG3 0.00 0.09 -0.05 -0.04 2.34 2.34 2jtnA16 GLY 46 H 0.01 0.35 -0.08 -0.55 8.43 8.16 2jtnA16 GLY 46 HA2 0.01 0.13 0.84 -0.51 4.01 4.49 2jtnA16 GLY 46 HA3 0.01 0.01 0.20 -0.51 4.01 3.72 2jtnA16 GLY 47 H 0.02 0.16 0.11 -0.55 8.43 8.16 2jtnA16 GLY 47 HA2 0.01 0.13 0.67 -0.51 4.01 4.31 2jtnA16 GLY 47 HA3 0.01 0.05 0.30 -0.51 4.01 3.87 2jtnA16 SER 48 H 0.01 0.22 0.14 -0.55 8.46 8.27 2jtnA16 SER 48 HA 0.01 0.05 0.37 -0.75 4.49 4.17 2jtnA16 SER 48 HB2 0.00 -0.06 0.22 -0.04 3.95 4.06 2jtnA16 SER 48 HB3 0.01 0.11 0.14 -0.04 3.93 4.15 2jtnA16 GLY 49 H 0.01 0.08 0.17 -0.55 8.43 8.15 2jtnA16 GLY 49 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2jtnA16 GLY 49 HA3 -0.01 0.21 0.75 -0.51 4.01 4.45 2jtnA16 GLY 50 H -0.05 0.19 0.09 -0.55 8.43 8.11 2jtnA16 GLY 50 HA2 -0.16 0.02 0.39 -0.51 4.01 3.75 2jtnA16 GLY 50 HA3 -0.15 0.21 0.77 -0.51 4.01 4.33 2jtnA16 HIS 51 H 0.01 0.01 -0.43 -0.55 8.41 7.45 2jtnA16 HIS 51 HA 0.00 0.12 0.59 -0.75 4.63 4.58 2jtnA16 HIS 51 HB2 0.00 -0.03 -0.06 -0.04 3.26 3.14 2jtnA16 HIS 51 HB3 0.00 -0.02 -0.03 -0.04 3.20 3.11 2jtnA16 HIS 51 HD2 0.00 -0.03 -0.07 -0.04 6.97 6.82 2jtnA16 HIS 51 HE1 0.00 -0.05 0.06 -0.04 7.75 7.72 2jtnA16 MET 52 H 0.09 0.08 0.09 -0.55 8.47 8.18 2jtnA16 MET 52 HA 0.05 0.17 0.63 -0.75 4.52 4.62 2jtnA16 MET 52 HB2 0.04 0.09 0.07 -0.04 2.15 2.32 2jtnA16 MET 52 HB3 0.03 0.01 0.12 -0.04 2.03 2.15 2jtnA16 MET 52 HG2 0.03 0.03 0.01 -0.04 2.63 2.65 2jtnA16 MET 52 HG3 0.05 -0.02 -0.03 -0.04 2.56 2.52 2jtnA16 MET 52 HE3 0.02 -0.03 -0.02 -0.04 2.10 2.04 2jtnA16 GLY 53 H 0.02 0.10 0.12 -0.55 8.43 8.12 2jtnA16 GLY 53 HA2 0.01 0.18 0.75 -0.51 4.01 4.44 2jtnA16 GLY 53 HA3 0.01 0.04 0.36 -0.51 4.01 3.92 2jtnA16 SER 54 H 0.01 0.08 0.12 -0.55 8.46 8.13 2jtnA16 SER 54 HA 0.01 0.24 0.84 -0.75 4.49 4.82 2jtnA16 SER 54 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 2jtnA16 SER 54 HB3 0.01 -0.03 0.14 -0.04 3.93 4.01 2jtnA16 GLY 55 H 0.01 0.13 0.08 -0.55 8.43 8.11 2jtnA16 GLY 55 HA2 0.02 -0.02 0.37 -0.51 4.01 3.87 2jtnA16 GLY 55 HA3 0.02 0.21 0.77 -0.51 4.01 4.49 2jtnA16 GLY 56 H 0.02 0.26 0.20 -0.55 8.43 8.36 2jtnA16 GLY 56 HA2 0.05 0.07 0.35 -0.51 4.01 3.97 2jtnA16 GLY 56 HA3 0.06 0.06 0.40 -0.51 4.01 4.03 2jtnA16 THR 57 H 0.06 0.18 0.04 -0.55 8.28 8.01 2jtnA16 THR 57 HA -0.00 0.22 0.97 -0.75 4.39 4.82 2jtnA16 THR 57 HB -0.06 0.09 0.11 -0.04 4.32 4.43 2jtnA16 THR 57 HG23 -0.03 -0.00 -0.03 -0.04 1.22 1.11 2jtnA16 PRO 58 HA 0.02 0.01 0.33 -0.51 4.44 4.30 2jtnA16 PRO 58 HB2 0.01 0.06 -0.05 -0.04 2.28 2.25 2jtnA16 PRO 58 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2jtnA16 PRO 58 HG2 0.01 0.05 0.03 -0.04 2.03 2.07 2jtnA16 PRO 58 HG3 0.01 -0.00 -0.01 -0.04 2.03 1.99 2jtnA16 PRO 58 HD2 0.01 0.13 0.15 -0.04 3.68 3.92 2jtnA16 PRO 58 HD3 0.02 0.16 -0.44 -0.04 3.65 3.34 2jtnA16 GLU 59 H 0.01 0.10 0.15 -0.55 8.60 8.32 2jtnA16 GLU 59 HA 0.00 0.00 0.31 -0.75 4.29 3.85 2jtnA16 GLU 59 HB2 0.00 -0.09 -0.28 -0.04 2.09 1.68 2jtnA16 GLU 59 HB3 -0.00 0.13 0.16 -0.04 1.99 2.24 2jtnA16 GLU 59 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.35 2jtnA16 GLU 59 HG3 -0.00 0.01 0.10 -0.04 2.34 2.41 2jtnA16 ILE 60 H 0.02 -0.01 -0.23 -0.55 8.25 7.47 2jtnA16 ILE 60 HA -0.01 0.20 0.87 -0.75 4.18 4.49 2jtnA16 ILE 60 HB -0.04 0.20 -0.01 -0.04 1.89 2.01 2jtnA16 ILE 60 HG12 -0.03 0.12 -0.18 -0.04 1.49 1.37 2jtnA16 ILE 60 HG13 -0.08 -0.03 0.06 -0.04 1.21 1.12 2jtnA16 ILE 60 HG23 0.10 -0.09 -0.05 -0.04 0.93 0.86 2jtnA16 ILE 60 HD13 -0.42 -0.04 -0.02 -0.04 0.88 0.37 2jtnA16 PRO 61 HA 0.02 0.01 0.39 -0.51 4.44 4.35 2jtnA16 PRO 61 HB2 0.15 0.01 -0.01 -0.04 2.28 2.39 2jtnA16 PRO 61 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 2jtnA16 PRO 61 HG2 0.01 -0.02 0.12 -0.04 2.03 2.10 2jtnA16 PRO 61 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2jtnA16 PRO 61 HD2 -0.02 0.09 0.24 -0.04 3.68 3.95 2jtnA16 PRO 61 HD3 -0.00 0.19 0.19 -0.04 3.65 3.99 2jtnA16 MET 62 H -0.00 0.09 0.18 -0.55 8.47 8.19 2jtnA16 MET 62 HA 0.09 0.04 0.69 -0.75 4.52 4.59 2jtnA16 MET 62 HB2 -0.03 -0.08 0.05 -0.04 2.15 2.04 2jtnA16 MET 62 HB3 -0.04 0.10 -0.16 -0.04 2.03 1.89 2jtnA16 MET 62 HG2 -0.02 0.20 -0.43 -0.04 2.63 2.33 2jtnA16 MET 62 HG3 0.04 -0.15 -0.59 -0.04 2.56 1.82 2jtnA16 MET 62 HE3 0.04 -0.00 0.00 -0.04 2.10 2.10 2jtnA16 CYS 63 H 0.02 0.49 0.26 -0.55 8.50 8.72 2jtnA16 CYS 63 HA -0.05 0.05 0.38 -0.75 4.58 4.20 2jtnA16 CYS 63 HB2 -0.12 -0.05 -0.08 -0.04 2.97 2.69 2jtnA16 CYS 63 HB3 -0.01 0.00 -0.05 -0.04 2.97 2.87 2jtnA16 ALA 64 H -0.62 0.37 0.28 -0.55 8.40 7.89 2jtnA16 ALA 64 HA -0.73 0.06 0.45 -0.75 4.34 3.36 2jtnA16 ALA 64 HB3 -2.15 -0.01 0.04 -0.04 1.41 -0.75 2jtnA16 GLY 65 H -0.32 0.18 0.26 -0.55 8.43 8.01 2jtnA16 GLY 65 HA2 -0.03 0.02 0.35 -0.51 4.01 3.84 2jtnA16 GLY 65 HA3 0.04 0.12 0.58 -0.51 4.01 4.24 2jtnA16 CYS 66 H -0.10 0.38 0.02 -0.55 8.50 8.24 2jtnA16 CYS 66 HA 0.02 0.17 0.79 -0.75 4.58 4.80 2jtnA16 CYS 66 HB2 0.01 -0.02 -0.34 -0.04 2.97 2.58 2jtnA16 CYS 66 HB3 0.01 -0.00 -0.00 -0.04 2.97 2.93 2jtnA16 ASP 67 H -0.01 0.01 0.18 -0.55 8.40 8.04 2jtnA16 ASP 67 HA -0.03 0.23 0.94 -0.75 4.63 5.02 2jtnA16 ASP 67 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.69 2jtnA16 ASP 67 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 2jtnA16 GLN 68 H -0.04 -0.12 0.14 -0.55 8.47 7.91 2jtnA16 GLN 68 HA -0.14 0.25 0.85 -0.75 4.36 4.56 2jtnA16 GLN 68 HB2 -0.11 -0.06 0.11 -0.04 2.15 2.05 2jtnA16 GLN 68 HB3 -0.17 0.15 0.14 -0.04 2.02 2.10 2jtnA16 GLN 68 HG2 -0.61 -0.03 0.18 -0.04 2.40 1.91 2jtnA16 GLN 68 HG3 -0.20 -0.00 0.06 -0.04 2.39 2.21 2jtnA16 GLN 68 HE21 -0.10 -0.07 0.05 -0.04 6.97 6.80 2jtnA16 GLN 68 HE22 -0.08 0.11 0.07 -0.04 7.69 7.75 2jtnA16 HIS 69 H -0.76 0.19 0.17 -0.55 8.41 7.47 2jtnA16 HIS 69 HA 0.01 0.00 1.00 -0.75 4.63 4.89 2jtnA16 HIS 69 HB2 -0.03 0.06 0.15 -0.04 3.26 3.40 2jtnA16 HIS 69 HB3 -0.01 0.13 -0.06 -0.04 3.20 3.22 2jtnA16 HIS 69 HD2 -0.00 0.00 -0.04 -0.04 6.97 6.88 2jtnA16 HIS 69 HE1 -0.00 0.44 0.24 -0.04 7.75 8.38 2jtnA16 ILE 70 H 0.05 0.22 0.16 -0.55 8.25 8.13 2jtnA16 ILE 70 HA -0.03 0.12 0.73 -0.75 4.18 4.24 2jtnA16 ILE 70 HB -0.34 0.08 0.06 -0.04 1.89 1.64 2jtnA16 ILE 70 HG12 -0.04 -0.01 -0.08 -0.04 1.49 1.32 2jtnA16 ILE 70 HG13 -0.12 0.01 -0.08 -0.04 1.21 0.97 2jtnA16 ILE 70 HG23 -0.13 -0.06 -0.10 -0.04 0.93 0.60 2jtnA16 ILE 70 HD13 -0.64 -0.02 -0.03 -0.04 0.88 0.15 2jtnA16 LEU 71 H 0.00 0.02 0.15 -0.55 8.37 7.99 2jtnA16 LEU 71 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 2jtnA16 LEU 71 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 2jtnA16 LEU 71 HB3 0.04 0.11 0.01 -0.04 1.64 1.77 2jtnA16 LEU 71 HG 0.06 -0.18 -0.15 -0.04 1.64 1.32 2jtnA16 LEU 71 HD13 0.04 -0.04 -0.01 -0.04 0.93 0.87 2jtnA16 LEU 71 HD23 0.27 0.08 -0.36 -0.04 0.89 0.84 2jtnA16 ASP 72 H -0.01 0.01 0.11 -0.55 8.40 7.96 2jtnA16 ASP 72 HA -0.09 0.29 0.85 -0.75 4.63 4.93 2jtnA16 ASP 72 HB2 0.07 0.06 0.01 -0.04 2.71 2.81 2jtnA16 ASP 72 HB3 0.05 -0.11 0.21 -0.04 2.70 2.81 2jtnA16 ARG 73 H 0.04 0.14 0.18 -0.55 8.46 8.26 2jtnA16 ARG 73 HA 0.13 0.18 0.76 -0.75 4.34 4.67 2jtnA16 ARG 73 HB2 0.28 0.06 0.05 -0.04 1.90 2.24 2jtnA16 ARG 73 HB3 0.17 0.04 0.05 -0.04 1.80 2.02 2jtnA16 ARG 73 HG2 0.13 -0.20 0.21 -0.04 1.67 1.77 2jtnA16 ARG 73 HG3 0.15 0.06 0.01 -0.04 1.67 1.85 2jtnA16 ARG 73 HD2 -0.04 0.03 0.06 -0.04 3.22 3.24 2jtnA16 ARG 73 HD3 0.05 0.05 0.03 -0.04 3.22 3.31 2jtnA16 PHE 74 H 0.25 0.02 0.12 -0.55 8.34 8.17 2jtnA16 PHE 74 HA 0.03 0.23 0.96 -0.75 4.62 5.09 2jtnA16 PHE 74 HB2 0.03 -0.08 0.15 -0.04 3.15 3.21 2jtnA16 PHE 74 HB3 0.04 0.05 -0.03 -0.04 3.06 3.09 2jtnA16 PHE 74 HD2 0.03 -0.07 -0.23 -0.04 7.28 6.97 2jtnA16 PHE 74 HE2 0.03 0.02 -0.06 -0.04 7.38 7.33 2jtnA16 PHE 74 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 2jtnA16 ILE 75 H -0.05 0.67 0.33 -0.55 8.25 8.66 2jtnA16 ILE 75 HA 0.11 0.10 0.81 -0.75 4.18 4.45 2jtnA16 ILE 75 HB 0.00 0.06 -0.15 -0.04 1.89 1.76 2jtnA16 ILE 75 HG12 0.03 -0.11 -0.71 -0.04 1.49 0.66 2jtnA16 ILE 75 HG13 -0.05 -0.02 -0.21 -0.04 1.21 0.89 2jtnA16 ILE 75 HG23 0.06 -0.01 -0.26 -0.04 0.93 0.68 2jtnA16 ILE 75 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 2jtnA16 LEU 76 H 0.13 0.22 0.05 -0.55 8.37 8.22 2jtnA16 LEU 76 HA 0.05 0.40 1.05 -0.75 4.35 5.10 2jtnA16 LEU 76 HB2 0.15 0.22 0.14 -0.04 1.64 2.11 2jtnA16 LEU 76 HB3 0.09 -0.05 -0.09 -0.04 1.64 1.55 2jtnA16 LEU 76 HG 0.06 -0.00 -0.21 -0.04 1.64 1.44 2jtnA16 LEU 76 HD13 0.10 0.00 -0.36 -0.04 0.93 0.63 2jtnA16 LEU 76 HD23 0.08 0.01 -0.07 -0.04 0.89 0.87 2jtnA16 LYS 77 H 0.06 0.61 0.27 -0.55 8.42 8.81 2jtnA16 LYS 77 HA 0.19 0.09 0.89 -0.75 4.32 4.73 2jtnA16 LYS 77 HB2 0.07 -0.03 -0.04 -0.04 1.87 1.83 2jtnA16 LYS 77 HB3 0.05 0.01 0.14 -0.04 1.79 1.95 2jtnA16 LYS 77 HG2 0.06 -0.03 -0.21 -0.04 1.46 1.23 2jtnA16 LYS 77 HG3 0.12 0.13 -0.24 -0.04 1.46 1.43 2jtnA16 LYS 77 HD2 0.04 0.02 -0.12 -0.04 1.69 1.59 2jtnA16 LYS 77 HD3 0.05 0.00 -0.15 -0.04 1.68 1.54 2jtnA16 LYS 77 HE2 0.14 -0.04 -0.37 -0.04 2.99 2.68 2jtnA16 LYS 77 HE3 0.07 0.01 -0.15 -0.04 2.99 2.88 2jtnA16 ALA 78 H 0.32 0.89 0.48 -0.55 8.40 9.54 2jtnA16 ALA 78 HA 0.03 0.12 0.55 -0.75 4.34 4.29 2jtnA16 ALA 78 HB3 -0.11 0.02 -0.23 -0.04 1.41 1.04 2jtnA16 LEU 79 H -0.04 0.26 0.06 -0.55 8.37 8.10 2jtnA16 LEU 79 HA 0.00 0.04 0.27 -0.75 4.35 3.91 2jtnA16 LEU 79 HB2 0.44 0.10 0.09 -0.04 1.64 2.23 2jtnA16 LEU 79 HB3 0.04 -0.02 0.02 -0.04 1.64 1.63 2jtnA16 LEU 79 HG -0.64 0.03 -0.77 -0.04 1.64 0.22 2jtnA16 LEU 79 HD13 -0.99 0.01 -0.16 -0.04 0.93 -0.25 2jtnA16 LEU 79 HD23 -0.26 -0.00 -0.21 -0.04 0.89 0.38 2jtnA16 ASP 80 H 0.07 0.03 -0.28 -0.55 8.40 7.67 2jtnA16 ASP 80 HA 0.06 -0.01 0.19 -0.75 4.63 4.12 2jtnA16 ASP 80 HB2 0.07 0.17 -0.37 -0.04 2.71 2.53 2jtnA16 ASP 80 HB3 0.05 0.00 0.23 -0.04 2.70 2.94 2jtnA16 ARG 81 H 0.18 0.18 -0.37 -0.55 8.46 7.91 2jtnA16 ARG 81 HA 0.04 0.04 0.35 -0.75 4.34 4.01 2jtnA16 ARG 81 HB2 0.13 0.11 -0.37 -0.04 1.90 1.73 2jtnA16 ARG 81 HB3 -0.37 -0.05 -0.05 -0.04 1.80 1.29 2jtnA16 ARG 81 HG2 -0.05 -0.06 0.23 -0.04 1.67 1.74 2jtnA16 ARG 81 HG3 -0.01 0.16 -0.02 -0.04 1.67 1.76 2jtnA16 ARG 81 HD2 -0.34 -0.04 -0.03 -0.04 3.22 2.77 2jtnA16 ARG 81 HD3 -0.25 -0.02 0.03 -0.04 3.22 2.93 2jtnA16 HIS 82 H -0.26 0.19 0.10 -0.55 8.41 7.88 2jtnA16 HIS 82 HA 0.10 0.12 0.82 -0.75 4.63 4.93 2jtnA16 HIS 82 HB2 -0.03 -0.02 -0.12 -0.04 3.26 3.05 2jtnA16 HIS 82 HB3 -0.02 0.02 -0.04 -0.04 3.20 3.12 2jtnA16 HIS 82 HD2 -0.06 0.02 0.01 -0.04 6.97 6.90 2jtnA16 HIS 82 HE1 -0.13 -0.05 -0.42 -0.04 7.75 7.11 2jtnA16 TRP 83 H 0.37 0.70 0.40 -0.55 7.97 8.89 2jtnA16 TRP 83 HA -0.02 0.04 0.98 -0.75 4.62 4.87 2jtnA16 TRP 83 HB2 0.02 0.05 0.13 -0.04 3.23 3.40 2jtnA16 TRP 83 HB3 0.03 0.02 -0.03 -0.04 3.23 3.21 2jtnA16 TRP 83 HD1 -0.02 0.07 -0.13 -0.04 7.22 7.10 2jtnA16 TRP 83 HE1 -0.04 0.15 -0.15 -0.04 10.20 10.12 2jtnA16 TRP 83 HE3 0.02 0.08 -0.21 -0.04 7.59 7.44 2jtnA16 TRP 83 HZ2 -0.01 0.03 -0.10 -0.04 7.44 7.31 2jtnA16 TRP 83 HZ3 0.02 0.07 -0.10 -0.04 7.13 7.07 2jtnA16 TRP 83 HH2 0.01 -0.03 -0.06 -0.04 7.19 7.06 2jtnA16 HIS 84 H 0.18 0.20 0.11 -0.55 8.41 8.35 2jtnA16 HIS 84 HA 0.13 0.05 0.35 -0.75 4.63 4.40 2jtnA16 HIS 84 HB2 0.09 0.18 0.11 -0.04 3.26 3.60 2jtnA16 HIS 84 HB3 0.09 -0.34 0.09 -0.04 3.20 3.00 2jtnA16 HIS 84 HD2 0.07 0.00 0.14 -0.04 6.97 7.14 2jtnA16 HIS 84 HE1 0.02 0.09 -0.02 -0.04 7.75 7.80 2jtnA16 SER 85 H 0.27 0.10 0.20 -0.55 8.46 8.48 2jtnA16 SER 85 HA 0.14 0.25 0.58 -0.75 4.49 4.70 2jtnA16 SER 85 HB2 0.13 0.05 0.08 -0.04 3.95 4.17 2jtnA16 SER 85 HB3 0.08 -0.07 0.15 -0.04 3.93 4.05 2jtnA16 LYS 86 H 0.03 -0.04 0.03 -0.55 8.42 7.88 2jtnA16 LYS 86 HA 0.03 0.22 0.61 -0.75 4.32 4.43 2jtnA16 LYS 86 HB2 -0.04 -0.06 0.06 -0.04 1.87 1.79 2jtnA16 LYS 86 HB3 -0.02 0.04 -0.05 -0.04 1.79 1.72 2jtnA16 LYS 86 HG2 0.01 0.07 -0.00 -0.04 1.46 1.49 2jtnA16 LYS 86 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 2jtnA16 LYS 86 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2jtnA16 LYS 86 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.63 2jtnA16 LYS 86 HE2 -0.05 -0.06 -0.00 -0.04 2.99 2.83 2jtnA16 LYS 86 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 2jtnA16 CYS 87 H 0.13 -0.14 -0.17 -0.55 8.50 7.77 2jtnA16 CYS 87 HA 0.15 0.16 0.40 -0.75 4.58 4.53 2jtnA16 CYS 87 HB2 0.27 -0.10 -0.02 -0.04 2.97 3.08 2jtnA16 CYS 87 HB3 0.17 0.21 0.08 -0.04 2.97 3.39 2jtnA16 LEU 88 H 0.22 0.02 -0.77 -0.55 8.37 7.30 2jtnA16 LEU 88 HA 0.30 0.04 0.38 -0.75 4.35 4.31 2jtnA16 LEU 88 HB2 0.32 0.01 -0.09 -0.04 1.64 1.83 2jtnA16 LEU 88 HB3 0.15 0.05 0.07 -0.04 1.64 1.87 2jtnA16 LEU 88 HG -0.02 0.02 -0.03 -0.04 1.64 1.57 2jtnA16 LEU 88 HD13 -0.30 -0.05 -0.13 -0.04 0.93 0.42 2jtnA16 LEU 88 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 2jtnA16 LYS 89 H 0.13 0.53 0.21 -0.55 8.42 8.73 2jtnA16 LYS 89 HA 0.01 0.05 0.67 -0.75 4.32 4.29 2jtnA16 LYS 89 HB2 0.16 0.07 -0.21 -0.04 1.87 1.85 2jtnA16 LYS 89 HB3 0.07 -0.01 -0.25 -0.04 1.79 1.56 2jtnA16 LYS 89 HG2 0.03 -0.25 -0.17 -0.04 1.46 1.04 2jtnA16 LYS 89 HG3 0.09 0.10 -0.89 -0.04 1.46 0.72 2jtnA16 LYS 89 HD2 0.03 0.05 -0.17 -0.04 1.69 1.56 2jtnA16 LYS 89 HD3 -0.04 -0.03 -0.53 -0.04 1.68 1.03 2jtnA16 LYS 89 HE2 0.01 -0.11 -0.02 -0.04 2.99 2.83 2jtnA16 LYS 89 HE3 0.02 0.07 0.05 -0.04 2.99 3.09 2jtnA16 CYS 90 H -0.01 0.22 0.09 -0.55 8.50 8.25 2jtnA16 CYS 90 HA -0.06 0.25 0.44 -0.75 4.58 4.46 2jtnA16 CYS 90 HB2 -0.08 0.09 0.16 -0.04 2.97 3.10 2jtnA16 CYS 90 HB3 -0.08 -0.32 0.09 -0.04 2.97 2.62 2jtnA16 SER 91 H -0.04 0.32 0.32 -0.55 8.46 8.52 2jtnA16 SER 91 HA 0.00 0.22 0.54 -0.75 4.49 4.50 2jtnA16 SER 91 HB2 0.10 0.01 0.23 -0.04 3.95 4.25 2jtnA16 SER 91 HB3 0.07 -0.02 0.03 -0.04 3.93 3.97 2jtnA16 ASP 92 H -0.17 -0.10 -0.03 -0.55 8.40 7.56 2jtnA16 ASP 92 HA -0.04 0.29 0.78 -0.75 4.63 4.90 2jtnA16 ASP 92 HB2 -0.10 0.04 0.04 -0.04 2.71 2.65 2jtnA16 ASP 92 HB3 -0.23 -0.19 0.15 -0.04 2.70 2.39 2jtnA16 CYS 93 H -0.15 -0.04 0.07 -0.55 8.50 7.83 2jtnA16 CYS 93 HA -0.03 0.15 0.37 -0.75 4.58 4.32 2jtnA16 CYS 93 HB2 -0.07 -0.12 0.09 -0.04 2.97 2.83 2jtnA16 CYS 93 HB3 -0.05 0.09 0.08 -0.04 2.97 3.06 2jtnA16 HIS 94 H 0.03 -0.08 -0.56 -0.55 8.41 7.26 2jtnA16 HIS 94 HA -0.02 0.32 0.17 -0.75 4.63 4.35 2jtnA16 HIS 94 HB2 -0.02 0.09 -0.32 -0.04 3.26 2.98 2jtnA16 HIS 94 HB3 -0.02 0.11 -0.01 -0.04 3.20 3.24 2jtnA16 HIS 94 HD2 0.01 0.05 -0.05 -0.04 6.97 6.93 2jtnA16 HIS 94 HE1 0.01 -0.05 0.00 -0.04 7.75 7.67 2jtnA16 VAL 95 H 0.00 -0.22 -0.53 -0.55 8.24 6.95 2jtnA16 VAL 95 HA -0.07 0.24 0.63 -0.75 4.13 4.18 2jtnA16 VAL 95 HB -0.03 0.09 -0.02 -0.04 2.12 2.12 2jtnA16 VAL 95 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.88 2jtnA16 VAL 95 HG23 -0.03 -0.07 -0.02 -0.04 0.95 0.78 2jtnA16 PRO 96 HA -0.01 0.15 0.37 -0.51 4.44 4.44 2jtnA16 PRO 96 HB2 -0.01 -0.06 0.14 -0.04 2.28 2.31 2jtnA16 PRO 96 HB3 -0.01 0.08 0.09 -0.04 2.02 2.13 2jtnA16 PRO 96 HG2 -0.03 0.01 0.11 -0.04 2.03 2.08 2jtnA16 PRO 96 HG3 -0.05 0.10 0.10 -0.04 2.03 2.14 2jtnA16 PRO 96 HD2 -0.03 0.04 0.20 -0.04 3.68 3.84 2jtnA16 PRO 96 HD3 -0.08 0.24 0.27 -0.04 3.65 4.03 2jtnA16 LEU 97 H 0.01 0.46 0.25 -0.55 8.37 8.55 2jtnA16 LEU 97 HA -0.01 0.04 0.95 -0.75 4.35 4.58 2jtnA16 LEU 97 HB2 -0.02 0.22 0.20 -0.04 1.64 2.00 2jtnA16 LEU 97 HB3 -0.04 0.10 0.29 -0.04 1.64 1.95 2jtnA16 LEU 97 HG -0.03 -0.08 0.08 -0.04 1.64 1.56 2jtnA16 LEU 97 HD13 -0.03 -0.09 -0.25 -0.04 0.93 0.52 2jtnA16 LEU 97 HD23 -0.08 -0.05 -0.10 -0.04 0.89 0.62 2jtnA16 ALA 98 H 0.01 0.24 -0.26 -0.55 8.40 7.84 2jtnA16 ALA 98 HA 0.04 0.24 0.72 -0.75 4.34 4.58 2jtnA16 ALA 98 HB3 0.03 -0.00 0.08 -0.04 1.41 1.49 2jtnA16 GLU 99 H 0.01 0.05 -0.53 -0.55 8.60 7.58 2jtnA16 GLU 99 HA 0.02 0.21 0.79 -0.75 4.29 4.55 2jtnA16 GLU 99 HB2 0.01 -0.08 0.01 -0.04 2.09 2.00 2jtnA16 GLU 99 HB3 0.02 -0.01 -0.05 -0.04 1.99 1.91 2jtnA16 GLU 99 HG2 0.02 0.05 -0.30 -0.04 2.34 2.07 2jtnA16 GLU 99 HG3 0.02 -0.03 -0.04 -0.04 2.34 2.24 2jtnA16 ARG 100 H -0.00 0.07 0.13 -0.55 8.46 8.10 2jtnA16 ARG 100 HA -0.02 0.15 0.85 -0.75 4.34 4.57 2jtnA16 ARG 100 HB2 0.02 -0.10 -0.00 -0.04 1.90 1.77 2jtnA16 ARG 100 HB3 0.01 0.01 0.09 -0.04 1.80 1.86 2jtnA16 ARG 100 HG2 0.03 0.04 -0.03 -0.04 1.67 1.66 2jtnA16 ARG 100 HG3 0.01 0.24 -0.61 -0.04 1.67 1.28 2jtnA16 ARG 100 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.15 2jtnA16 ARG 100 HD3 0.04 0.07 -0.10 -0.04 3.22 3.19 2jtnA16 CYS 101 H -0.07 0.24 0.15 -0.55 8.50 8.27 2jtnA16 CYS 101 HA -0.08 0.02 0.63 -0.75 4.58 4.40 2jtnA16 CYS 101 HB2 -0.15 0.09 -0.32 -0.04 2.97 2.56 2jtnA16 CYS 101 HB3 -0.19 0.01 -0.04 -0.04 2.97 2.71 2jtnA16 PHE 102 H 0.02 0.39 0.32 -0.55 8.34 8.52 2jtnA16 PHE 102 HA -0.12 0.19 0.94 -0.75 4.62 4.88 2jtnA16 PHE 102 HB2 -0.16 -0.24 -0.23 -0.04 3.15 2.47 2jtnA16 PHE 102 HB3 -0.07 -0.05 -0.29 -0.04 3.06 2.61 2jtnA16 PHE 102 HD2 -0.18 -0.06 -0.14 -0.04 7.28 6.86 2jtnA16 PHE 102 HE2 -0.13 0.04 -0.00 -0.04 7.38 7.25 2jtnA16 PHE 102 HZ -0.19 0.02 0.01 -0.04 7.32 7.12 2jtnA16 SER 103 H 0.00 0.22 0.16 -0.55 8.46 8.30 2jtnA16 SER 103 HA 0.04 0.12 0.92 -0.75 4.49 4.82 2jtnA16 SER 103 HB2 -0.01 0.04 -0.04 -0.04 3.95 3.90 2jtnA16 SER 103 HB3 -0.09 0.02 -0.24 -0.04 3.93 3.57 2jtnA16 ARG 104 H -0.03 0.41 0.18 -0.55 8.46 8.47 2jtnA16 ARG 104 HA 0.05 0.13 0.74 -0.75 4.34 4.51 2jtnA16 ARG 104 HB2 -0.26 -0.07 -0.03 -0.04 1.90 1.51 2jtnA16 ARG 104 HB3 -0.02 0.04 -0.03 -0.04 1.80 1.75 2jtnA16 ARG 104 HG2 0.26 0.28 0.01 -0.04 1.67 2.17 2jtnA16 ARG 104 HG3 0.06 -0.03 -0.09 -0.04 1.67 1.56 2jtnA16 ARG 104 HD2 0.24 0.02 0.02 -0.04 3.22 3.46 2jtnA16 ARG 104 HD3 0.13 -0.01 0.00 -0.04 3.22 3.30 2jtnA16 GLY 105 H 0.03 0.21 0.08 -0.55 8.43 8.20 2jtnA16 GLY 105 HA2 0.01 0.06 0.39 -0.51 4.01 3.96 2jtnA16 GLY 105 HA3 -0.01 0.11 0.69 -0.51 4.01 4.29 2jtnA16 GLU 106 H -0.02 0.26 0.15 -0.55 8.60 8.45 2jtnA16 GLU 106 HA 0.04 0.13 0.46 -0.75 4.29 4.17 2jtnA16 GLU 106 HB2 0.02 -0.00 -0.30 -0.04 2.09 1.77 2jtnA16 GLU 106 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 2jtnA16 GLU 106 HG2 0.03 -0.02 0.05 -0.04 2.34 2.36 2jtnA16 GLU 106 HG3 0.04 -0.02 0.12 -0.04 2.34 2.45 2jtnA16 SER 107 H 0.00 0.22 0.03 -0.55 8.46 8.16 2jtnA16 SER 107 HA 0.11 0.17 0.64 -0.75 4.49 4.65 2jtnA16 SER 107 HB2 0.01 -0.02 -0.04 -0.04 3.95 3.86 2jtnA16 SER 107 HB3 0.17 -0.00 0.08 -0.04 3.93 4.14 2jtnA16 VAL 108 H 0.11 0.19 0.15 -0.55 8.24 8.14 2jtnA16 VAL 108 HA -0.04 0.18 0.80 -0.75 4.13 4.30 2jtnA16 VAL 108 HB -0.40 0.02 0.06 -0.04 2.12 1.75 2jtnA16 VAL 108 HG13 -0.01 0.00 0.14 -0.04 0.97 1.06 2jtnA16 VAL 108 HG23 -0.42 0.00 -0.17 -0.04 0.95 0.33 2jtnA16 TYR 109 H 0.13 0.57 0.30 -0.55 8.29 8.74 2jtnA16 TYR 109 HA -0.06 0.02 0.98 -0.75 4.56 4.75 2jtnA16 TYR 109 HB2 -0.10 0.03 -0.06 -0.04 3.06 2.88 2jtnA16 TYR 109 HB3 -0.19 0.07 -0.05 -0.04 2.98 2.77 2jtnA16 TYR 109 HD2 -0.05 0.01 -0.46 -0.04 7.15 6.61 2jtnA16 TYR 109 HE2 0.12 0.03 -0.06 -0.04 6.85 6.90 2jtnA16 CYS 110 H -0.15 0.05 0.17 -0.55 8.50 8.03 2jtnA16 CYS 110 HA -0.02 0.20 0.80 -0.75 4.58 4.80 2jtnA16 CYS 110 HB2 -0.07 -0.02 0.15 -0.04 2.97 2.98 2jtnA16 CYS 110 HB3 -0.08 0.12 0.06 -0.04 2.97 3.02 2jtnA16 LYS 111 H -0.09 0.20 0.09 -0.55 8.42 8.07 2jtnA16 LYS 111 HA -0.64 0.19 0.49 -0.75 4.32 3.60 2jtnA16 LYS 111 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 2jtnA16 LYS 111 HB3 0.05 0.08 -0.11 -0.04 1.79 1.77 2jtnA16 LYS 111 HG2 -0.43 0.01 -0.02 -0.04 1.46 0.98 2jtnA16 LYS 111 HG3 0.08 0.02 -0.07 -0.04 1.46 1.45 2jtnA16 LYS 111 HD2 0.22 -0.03 -0.10 -0.04 1.69 1.73 2jtnA16 LYS 111 HD3 0.45 0.09 -0.13 -0.04 1.68 2.04 2jtnA16 LYS 111 HE2 0.21 -0.11 -0.52 -0.04 2.99 2.53 2jtnA16 LYS 111 HE3 0.46 0.05 -0.05 -0.04 2.99 3.42 2jtnA16 ASP 112 H -0.18 0.05 -0.06 -0.55 8.40 7.67 2jtnA16 ASP 112 HA 0.12 0.16 0.34 -0.75 4.63 4.50 2jtnA16 ASP 112 HB2 -0.02 -0.00 0.12 -0.04 2.71 2.77 2jtnA16 ASP 112 HB3 -0.06 -0.04 0.04 -0.04 2.70 2.60 2jtnA16 ASP 113 H -0.19 0.05 -0.20 -0.55 8.40 7.51 2jtnA16 ASP 113 HA -0.06 0.15 0.49 -0.75 4.63 4.45 2jtnA16 ASP 113 HB2 -0.05 0.07 0.07 -0.04 2.71 2.76 2jtnA16 ASP 113 HB3 -0.11 0.03 0.08 -0.04 2.70 2.66 2jtnA16 PHE 114 H -0.39 0.08 -0.67 -0.55 8.34 6.81 2jtnA16 PHE 114 HA -0.17 -0.01 0.34 -0.75 4.62 4.03 2jtnA16 PHE 114 HB2 -0.90 0.17 0.13 -0.04 3.15 2.51 2jtnA16 PHE 114 HB3 -1.21 0.14 0.06 -0.04 3.06 2.01 2jtnA16 PHE 114 HD2 -1.15 0.01 -0.27 -0.04 7.28 5.83 2jtnA16 PHE 114 HE2 -0.37 0.03 -0.02 -0.04 7.38 6.99 2jtnA16 PHE 114 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 2jtnA16 PHE 115 H -0.68 0.34 -0.43 -0.55 8.34 7.01 2jtnA16 PHE 115 HA 0.09 0.09 0.31 -0.75 4.62 4.35 2jtnA16 PHE 115 HB2 0.02 0.04 -0.05 -0.04 3.15 3.12 2jtnA16 PHE 115 HB3 0.05 -0.02 -0.03 -0.04 3.06 3.02 2jtnA16 PHE 115 HD2 -0.03 0.01 -0.05 -0.04 7.28 7.16 2jtnA16 PHE 115 HE2 -0.09 -0.10 -0.19 -0.04 7.38 6.96 2jtnA16 PHE 115 HZ -0.03 -0.09 -0.19 -0.04 7.32 6.97 2jtnA16 LYS 116 H 0.05 0.04 -0.31 -0.55 8.42 7.65 2jtnA16 LYS 116 HA 0.05 0.22 0.53 -0.75 4.32 4.36 2jtnA16 LYS 116 HB2 0.01 -0.07 0.14 -0.04 1.87 1.91 2jtnA16 LYS 116 HB3 0.01 0.05 0.01 -0.04 1.79 1.81 2jtnA16 LYS 116 HG2 0.05 -0.10 0.05 -0.04 1.46 1.42 2jtnA16 LYS 116 HG3 0.12 -0.01 -0.04 -0.04 1.46 1.49 2jtnA16 LYS 116 HD2 0.04 0.18 -0.02 -0.04 1.69 1.85 2jtnA16 LYS 116 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2jtnA16 LYS 116 HE2 0.04 -0.05 0.03 -0.04 2.99 2.97 2jtnA16 LYS 116 HE3 0.08 0.02 -0.04 -0.04 2.99 3.02 2jtnA16 ARG 117 H 0.01 0.61 0.15 -0.55 8.46 8.67 2jtnA16 ARG 117 HA -0.13 0.09 0.48 -0.75 4.34 4.04 2jtnA16 ARG 117 HB2 0.20 -0.01 0.05 -0.04 1.90 2.10 2jtnA16 ARG 117 HB3 -0.25 -0.02 -0.02 -0.04 1.80 1.47 2jtnA16 ARG 117 HG2 -0.00 -0.04 0.08 -0.04 1.67 1.66 2jtnA16 ARG 117 HG3 0.08 -0.11 0.01 -0.04 1.67 1.61 2jtnA16 ARG 117 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.12 2jtnA16 ARG 117 HD3 -0.08 0.09 0.01 -0.04 3.22 3.19 2jtnA16 PHE 118 H 0.06 0.12 -0.14 -0.55 8.34 7.82 2jtnA16 PHE 118 HA -0.29 0.14 0.76 -0.75 4.62 4.47 2jtnA16 PHE 118 HB2 -1.94 0.08 0.22 -0.04 3.15 1.46 2jtnA16 PHE 118 HB3 -1.03 -0.06 0.18 -0.04 3.06 2.12 2jtnA16 PHE 118 HD2 -0.45 0.00 -0.03 -0.04 7.28 6.76 2jtnA16 PHE 118 HE2 -0.09 -0.04 -0.09 -0.04 7.38 7.12 2jtnA16 PHE 118 HZ -0.46 -0.00 -0.07 -0.04 7.32 6.74 2jtnA16 GLY 119 H -0.03 0.32 -0.88 -0.55 8.43 7.30 2jtnA16 GLY 119 HA2 0.13 -0.04 0.55 -0.51 4.01 4.14 2jtnA16 GLY 119 HA3 0.16 0.13 0.33 -0.51 4.01 4.12 2jtnA16 THR 120 H 0.09 0.00 0.16 -0.55 8.28 7.98 2jtnA16 THR 120 HA 0.02 0.04 0.42 -0.75 4.39 4.12 2jtnA16 THR 120 HB 0.02 -0.01 0.00 -0.04 4.32 4.30 2jtnA16 THR 120 HG23 0.02 -0.02 0.08 -0.04 1.22 1.26 2jtnA16 LYS 121 H -0.03 0.19 0.22 -0.55 8.42 8.25 2jtnA16 LYS 121 HA -0.06 -0.04 0.51 -0.75 4.32 3.98 2jtnA16 LYS 121 HB2 -0.03 0.34 -0.39 -0.04 1.87 1.75 2jtnA16 LYS 121 HB3 -0.06 0.00 -0.15 -0.04 1.79 1.55 2jtnA16 LYS 121 HG2 -0.05 -0.26 -0.68 -0.04 1.46 0.43 2jtnA16 LYS 121 HG3 -0.03 -0.15 -0.14 -0.04 1.46 1.09 2jtnA16 LYS 121 HD2 -0.01 -0.14 -0.29 -0.04 1.69 1.21 2jtnA16 LYS 121 HD3 -0.01 0.09 -0.04 -0.04 1.68 1.68 2jtnA16 LYS 121 HE2 -0.04 -0.16 -0.06 -0.04 2.99 2.70 2jtnA16 LYS 121 HE3 -0.03 -0.08 -0.05 -0.04 2.99 2.78 2jtnA16 CYS 122 H -0.14 0.34 0.13 -0.55 8.50 8.28 2jtnA16 CYS 122 HA -0.19 0.16 0.42 -0.75 4.58 4.22 2jtnA16 CYS 122 HB2 -0.42 0.16 0.14 -0.04 2.97 2.80 2jtnA16 CYS 122 HB3 -0.11 -0.28 0.25 -0.04 2.97 2.79 2jtnA16 ALA 123 H -0.44 0.22 0.30 -0.55 8.40 7.94 2jtnA16 ALA 123 HA -0.16 0.24 0.66 -0.75 4.34 4.33 2jtnA16 ALA 123 HB3 -0.49 0.03 0.17 -0.04 1.41 1.07 2jtnA16 ALA 124 H -0.01 -0.27 -0.50 -0.55 8.40 7.07 2jtnA16 ALA 124 HA 0.08 0.35 0.93 -0.75 4.34 4.94 2jtnA16 ALA 124 HB3 0.20 -0.01 0.01 -0.04 1.41 1.57 2jtnA16 CYS 125 H 0.09 -0.19 0.10 -0.55 8.50 7.96 2jtnA16 CYS 125 HA 0.06 0.33 0.87 -0.75 4.58 5.09 2jtnA16 CYS 125 HB2 0.18 -0.11 0.00 -0.04 2.97 2.99 2jtnA16 CYS 125 HB3 0.09 0.11 0.09 -0.04 2.97 3.22 2jtnA16 GLN 126 H -0.00 -0.14 -0.01 -0.55 8.47 7.77 2jtnA16 GLN 126 HA -0.05 0.30 0.30 -0.75 4.36 4.16 2jtnA16 GLN 126 HB2 -0.01 0.12 -0.50 -0.04 2.15 1.72 2jtnA16 GLN 126 HB3 -0.02 -0.03 0.21 -0.04 2.02 2.14 2jtnA16 GLN 126 HG2 -0.04 -0.01 -0.04 -0.04 2.40 2.28 2jtnA16 GLN 126 HG3 -0.05 0.09 -0.01 -0.04 2.39 2.39 2jtnA16 GLN 126 HE21 -0.07 0.06 -0.05 -0.04 6.97 6.88 2jtnA16 GLN 126 HE22 -0.04 0.05 -0.19 -0.04 7.69 7.47 2jtnA16 LEU 127 H -0.02 -0.17 -0.18 -0.55 8.37 7.46 2jtnA16 LEU 127 HA 0.02 0.18 0.56 -0.75 4.35 4.35 2jtnA16 LEU 127 HB2 0.15 -0.03 -0.02 -0.04 1.64 1.70 2jtnA16 LEU 127 HB3 -0.01 -0.07 -0.05 -0.04 1.64 1.46 2jtnA16 LEU 127 HG 0.05 0.05 -0.05 -0.04 1.64 1.66 2jtnA16 LEU 127 HD13 0.06 0.02 -0.02 -0.04 0.93 0.95 2jtnA16 LEU 127 HD23 0.18 -0.01 -0.05 -0.04 0.89 0.98 2jtnA16 GLY 128 H 0.01 0.14 0.12 -0.55 8.43 8.15 2jtnA16 GLY 128 HA2 0.01 0.16 0.35 -0.51 4.01 4.02 2jtnA16 GLY 128 HA3 0.04 -0.01 0.30 -0.51 4.01 3.83 2jtnA16 ILE 129 H -0.03 0.20 0.29 -0.55 8.25 8.16 2jtnA16 ILE 129 HA -0.07 -0.03 0.38 -0.75 4.18 3.71 2jtnA16 ILE 129 HB -0.03 0.08 -0.00 -0.04 1.89 1.90 2jtnA16 ILE 129 HG12 -0.19 -0.08 -0.08 -0.04 1.49 1.10 2jtnA16 ILE 129 HG13 -0.12 0.07 0.17 -0.04 1.21 1.29 2jtnA16 ILE 129 HG23 -0.05 -0.01 -0.12 -0.04 0.93 0.72 2jtnA16 ILE 129 HD13 -0.08 0.01 -0.41 -0.04 0.88 0.36 2jtnA16 PRO 130 HA -0.03 0.10 0.30 -0.51 4.44 4.31 2jtnA16 PRO 130 HB2 -0.02 -0.19 -0.01 -0.04 2.28 2.02 2jtnA16 PRO 130 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 2jtnA16 PRO 130 HG2 -0.00 -0.01 0.06 -0.04 2.03 2.04 2jtnA16 PRO 130 HG3 -0.00 0.09 0.10 -0.04 2.03 2.18 2jtnA16 PRO 130 HD2 -0.02 0.03 0.14 -0.04 3.68 3.79 2jtnA16 PRO 130 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2jtnA16 PRO 131 HA -0.06 0.15 0.59 -0.51 4.44 4.61 2jtnA16 PRO 131 HB2 -0.08 -0.03 -0.05 -0.04 2.28 2.09 2jtnA16 PRO 131 HB3 -0.17 0.07 0.16 -0.04 2.02 2.04 2jtnA16 PRO 131 HG2 -0.06 -0.04 0.11 -0.04 2.03 2.01 2jtnA16 PRO 131 HG3 -0.10 0.13 0.08 -0.04 2.03 2.10 2jtnA16 PRO 131 HD2 -0.04 0.07 0.21 -0.04 3.68 3.88 2jtnA16 PRO 131 HD3 -0.08 0.21 0.18 -0.04 3.65 3.92 2jtnA16 THR 132 H -0.03 0.17 0.01 -0.55 8.28 7.88 2jtnA16 THR 132 HA -0.02 0.18 0.86 -0.75 4.39 4.66 2jtnA16 THR 132 HB -0.02 0.03 0.02 -0.04 4.32 4.31 2jtnA16 THR 132 HG23 -0.02 0.04 0.02 -0.04 1.22 1.22 2jtnA16 GLN 133 H -0.02 0.01 -0.32 -0.55 8.47 7.60 2jtnA16 GLN 133 HA -0.01 0.07 0.37 -0.75 4.36 4.03 2jtnA16 GLN 133 HB2 -0.00 0.05 -0.04 -0.04 2.15 2.12 2jtnA16 GLN 133 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 2jtnA16 GLN 133 HG2 -0.01 0.02 -0.06 -0.04 2.40 2.30 2jtnA16 GLN 133 HG3 -0.02 -0.02 -0.18 -0.04 2.39 2.13 2jtnA16 GLN 133 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.82 2jtnA16 GLN 133 HE22 -0.01 0.01 -0.15 -0.04 7.69 7.51 2jtnA16 VAL 134 H -0.01 0.11 0.10 -0.55 8.24 7.89 2jtnA16 VAL 134 HA -0.02 0.13 0.56 -0.75 4.13 4.05 2jtnA16 VAL 134 HB -0.01 -0.02 0.10 -0.04 2.12 2.14 2jtnA16 VAL 134 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 2jtnA16 VAL 134 HG23 -0.01 0.02 0.03 -0.04 0.95 0.96 2jtnA16 VAL 135 H -0.03 0.34 0.01 -0.55 8.24 8.01 2jtnA16 VAL 135 HA -0.05 0.12 0.64 -0.75 4.13 4.08 2jtnA16 VAL 135 HB -0.02 -0.05 -0.35 -0.04 2.12 1.67 2jtnA16 VAL 135 HG13 -0.04 0.03 -0.20 -0.04 0.97 0.72 2jtnA16 VAL 135 HG23 -0.08 0.01 -0.04 -0.04 0.95 0.80 2jtnA16 ARG 136 H -0.20 0.16 0.12 -0.55 8.46 7.98 2jtnA16 ARG 136 HA -0.10 0.16 0.82 -0.75 4.34 4.48 2jtnA16 ARG 136 HB2 -0.18 0.01 -0.08 -0.04 1.90 1.62 2jtnA16 ARG 136 HB3 -0.16 0.03 -0.05 -0.04 1.80 1.58 2jtnA16 ARG 136 HG2 -0.71 -0.02 0.07 -0.04 1.67 0.97 2jtnA16 ARG 136 HG3 -1.18 -0.04 -0.23 -0.04 1.67 0.18 2jtnA16 ARG 136 HD2 -0.15 -0.06 -0.17 -0.04 3.22 2.80 2jtnA16 ARG 136 HD3 -0.15 0.02 -0.09 -0.04 3.22 2.96 2jtnA16 ARG 137 H -0.04 0.22 0.11 -0.55 8.46 8.20 2jtnA16 ARG 137 HA 0.06 -0.07 1.01 -0.75 4.34 4.58 2jtnA16 ARG 137 HB2 0.04 0.05 -0.18 -0.04 1.90 1.76 2jtnA16 ARG 137 HB3 0.07 0.16 -0.49 -0.04 1.80 1.49 2jtnA16 ARG 137 HG2 0.01 -0.07 -0.16 -0.04 1.67 1.40 2jtnA16 ARG 137 HG3 -0.02 -0.07 -0.39 -0.04 1.67 1.14 2jtnA16 ARG 137 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2jtnA16 ARG 137 HD3 0.01 0.05 -0.12 -0.04 3.22 3.11 2jtnA16 ALA 138 H 0.40 0.08 0.01 -0.55 8.40 8.35 2jtnA16 ALA 138 HA 0.44 -0.02 0.33 -0.75 4.34 4.33 2jtnA16 ALA 138 HB3 0.56 -0.02 -0.01 -0.04 1.41 1.91 2jtnA16 GLN 139 H 0.21 0.20 0.23 -0.55 8.47 8.56 2jtnA16 GLN 139 HA 0.05 0.02 0.37 -0.75 4.36 4.05 2jtnA16 GLN 139 HB2 0.10 -0.03 -0.37 -0.04 2.15 1.81 2jtnA16 GLN 139 HB3 -0.03 -0.03 0.17 -0.04 2.02 2.09 2jtnA16 GLN 139 HG2 -0.01 0.03 -0.02 -0.04 2.40 2.36 2jtnA16 GLN 139 HG3 0.01 0.01 0.04 -0.04 2.39 2.41 2jtnA16 GLN 139 HE21 -0.03 0.03 -0.03 -0.04 6.97 6.89 2jtnA16 GLN 139 HE22 -0.04 0.02 -0.08 -0.04 7.69 7.54 2jtnA16 ASP 140 H -0.13 0.18 0.42 -0.55 8.40 8.32 2jtnA16 ASP 140 HA -0.15 0.18 0.82 -0.75 4.63 4.73 2jtnA16 ASP 140 HB2 -0.83 -0.04 0.16 -0.04 2.71 1.96 2jtnA16 ASP 140 HB3 -0.55 -0.00 -0.03 -0.04 2.70 2.07 2jtnA16 PHE 141 H -0.41 0.12 0.16 -0.55 8.34 7.65 2jtnA16 PHE 141 HA 0.01 0.11 0.58 -0.75 4.62 4.57 2jtnA16 PHE 141 HB2 0.07 -0.03 -0.00 -0.04 3.15 3.15 2jtnA16 PHE 141 HB3 -0.07 0.03 0.15 -0.04 3.06 3.13 2jtnA16 PHE 141 HD2 0.09 0.03 0.05 -0.04 7.28 7.40 2jtnA16 PHE 141 HE2 0.05 0.02 0.01 -0.04 7.38 7.42 2jtnA16 PHE 141 HZ 0.04 0.02 0.01 -0.04 7.32 7.35 2jtnA16 VAL 142 H 0.08 0.17 0.18 -0.55 8.24 8.12 2jtnA16 VAL 142 HA 0.10 0.08 0.87 -0.75 4.13 4.43 2jtnA16 VAL 142 HB 0.02 0.07 -0.05 -0.04 2.12 2.12 2jtnA16 VAL 142 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 2jtnA16 VAL 142 HG23 -0.02 0.03 -0.11 -0.04 0.95 0.80 2jtnA16 TYR 143 H 0.09 0.42 0.23 -0.55 8.29 8.48 2jtnA16 TYR 143 HA 0.06 -0.00 0.92 -0.75 4.56 4.78 2jtnA16 TYR 143 HB2 0.06 0.09 0.01 -0.04 3.06 3.17 2jtnA16 TYR 143 HB3 0.28 -0.04 0.07 -0.04 2.98 3.24 2jtnA16 TYR 143 HD2 0.21 -0.13 -0.18 -0.04 7.15 7.01 2jtnA16 TYR 143 HE2 0.18 0.09 -0.13 -0.04 6.85 6.95 2jtnA16 HIS 144 H 0.36 0.04 0.15 -0.55 8.41 8.41 2jtnA16 HIS 144 HA 0.06 0.17 0.49 -0.75 4.63 4.59 2jtnA16 HIS 144 HB2 0.15 0.02 0.19 -0.04 3.26 3.58 2jtnA16 HIS 144 HB3 0.14 -0.35 0.07 -0.04 3.20 3.02 2jtnA16 HIS 144 HD2 0.02 -0.07 0.14 -0.04 6.97 7.01 2jtnA16 HIS 144 HE1 0.02 0.05 0.01 -0.04 7.75 7.78 2jtnA16 LEU 145 H 0.31 0.13 0.20 -0.55 8.37 8.46 2jtnA16 LEU 145 HA 0.08 0.18 0.60 -0.75 4.35 4.46 2jtnA16 LEU 145 HB2 0.10 -0.07 0.15 -0.04 1.64 1.78 2jtnA16 LEU 145 HB3 0.11 0.08 0.05 -0.04 1.64 1.84 2jtnA16 LEU 145 HG 0.02 -0.01 0.09 -0.04 1.64 1.70 2jtnA16 LEU 145 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 2jtnA16 LEU 145 HD23 0.02 0.03 0.06 -0.04 0.89 0.97 2jtnA16 HIS 146 H 0.18 -0.11 -0.00 -0.55 8.41 7.94 2jtnA16 HIS 146 HA 0.03 0.26 0.67 -0.75 4.63 4.84 2jtnA16 HIS 146 HB2 -0.12 -0.12 0.12 -0.04 3.26 3.10 2jtnA16 HIS 146 HB3 -0.06 0.08 -0.08 -0.04 3.20 3.10 2jtnA16 HIS 146 HD2 0.01 0.02 -0.18 -0.04 6.97 6.77 2jtnA16 HIS 146 HE1 -0.02 0.02 -0.01 -0.04 7.75 7.70 2jtnA16 CYS 147 H 0.16 -0.12 -0.06 -0.55 8.50 7.93 2jtnA16 CYS 147 HA 0.10 0.13 0.25 -0.75 4.58 4.29 2jtnA16 CYS 147 HB2 0.35 -0.16 0.05 -0.04 2.97 3.17 2jtnA16 CYS 147 HB3 0.22 0.09 -0.01 -0.04 2.97 3.24 2jtnA16 PHE 148 H 0.32 0.04 -0.70 -0.55 8.34 7.44 2jtnA16 PHE 148 HA -0.07 -0.06 0.31 -0.75 4.62 4.04 2jtnA16 PHE 148 HB2 0.04 0.27 0.03 -0.04 3.15 3.45 2jtnA16 PHE 148 HB3 -0.04 0.01 0.03 -0.04 3.06 3.02 2jtnA16 PHE 148 HD2 -0.14 -0.04 -0.08 -0.04 7.28 6.98 2jtnA16 PHE 148 HE2 -0.44 -0.04 -0.17 -0.04 7.38 6.70 2jtnA16 PHE 148 HZ -0.48 -0.02 -0.23 -0.04 7.32 6.55 2jtnA16 ALA 149 H -0.31 0.19 0.25 -0.55 8.40 7.98 2jtnA16 ALA 149 HA -0.14 0.12 0.24 -0.75 4.34 3.80 2jtnA16 ALA 149 HB3 -0.05 0.03 -0.50 -0.04 1.41 0.85 2jtnA16 CYS 150 H -0.08 0.27 0.17 -0.55 8.50 8.31 2jtnA16 CYS 150 HA -0.07 0.21 0.55 -0.75 4.58 4.53 2jtnA16 CYS 150 HB2 -0.03 -0.01 0.21 -0.04 2.97 3.10 2jtnA16 CYS 150 HB3 -0.01 -0.36 0.14 -0.04 2.97 2.70 2jtnA16 VAL 151 H -0.01 0.39 0.42 -0.55 8.24 8.49 2jtnA16 VAL 151 HA -0.02 0.18 0.54 -0.75 4.13 4.08 2jtnA16 VAL 151 HB -0.01 0.05 0.03 -0.04 2.12 2.15 2jtnA16 VAL 151 HG13 -0.02 0.06 0.03 -0.04 0.97 1.00 2jtnA16 VAL 151 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 2jtnA16 VAL 152 H -0.00 -0.14 0.03 -0.55 8.24 7.57 2jtnA16 VAL 152 HA -0.01 0.32 0.83 -0.75 4.13 4.52 2jtnA16 VAL 152 HB 0.01 -0.18 0.10 -0.04 2.12 2.00 2jtnA16 VAL 152 HG13 -0.00 0.04 -0.08 -0.04 0.97 0.88 2jtnA16 VAL 152 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.86 2jtnA16 CYS 153 H -0.00 -0.12 0.06 -0.55 8.50 7.89 2jtnA16 CYS 153 HA -0.00 0.18 0.43 -0.75 4.58 4.43 2jtnA16 CYS 153 HB2 -0.01 -0.11 0.08 -0.04 2.97 2.89 2jtnA16 CYS 153 HB3 -0.00 0.11 0.06 -0.04 2.97 3.10 2jtnA16 LYS 154 H -0.02 -0.09 -0.50 -0.55 8.42 7.26 2jtnA16 LYS 154 HA -0.03 0.31 0.23 -0.75 4.32 4.07 2jtnA16 LYS 154 HB2 -0.02 0.06 -0.36 -0.04 1.87 1.51 2jtnA16 LYS 154 HB3 -0.02 0.12 0.13 -0.04 1.79 1.98 2jtnA16 LYS 154 HG2 -0.03 -0.05 0.10 -0.04 1.46 1.44 2jtnA16 LYS 154 HG3 -0.02 0.04 0.00 -0.04 1.46 1.44 2jtnA16 LYS 154 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 2jtnA16 LYS 154 HD3 -0.02 -0.05 0.00 -0.04 1.68 1.57 2jtnA16 LYS 154 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2jtnA16 LYS 154 HE3 -0.01 0.07 -0.04 -0.04 2.99 2.97 2jtnA16 ARG 155 H -0.04 -0.16 -0.06 -0.55 8.46 7.66 2jtnA16 ARG 155 HA -0.04 0.25 0.93 -0.75 4.34 4.73 2jtnA16 ARG 155 HB2 -0.02 -0.15 -0.02 -0.04 1.90 1.66 2jtnA16 ARG 155 HB3 -0.02 0.09 0.02 -0.04 1.80 1.85 2jtnA16 ARG 155 HG2 -0.02 0.12 -0.10 -0.04 1.67 1.62 2jtnA16 ARG 155 HG3 -0.02 0.16 -0.40 -0.04 1.67 1.37 2jtnA16 ARG 155 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.16 2jtnA16 ARG 155 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 2jtnA16 GLN 156 H -0.03 0.14 0.16 -0.55 8.47 8.19 2jtnA16 GLN 156 HA -0.03 0.25 0.53 -0.75 4.36 4.36 2jtnA16 GLN 156 HB2 -0.01 -0.11 0.14 -0.04 2.15 2.13 2jtnA16 GLN 156 HB3 0.04 0.06 0.07 -0.04 2.02 2.16 2jtnA16 GLN 156 HG2 0.05 0.16 0.18 -0.04 2.40 2.75 2jtnA16 GLN 156 HG3 -0.02 -0.01 0.12 -0.04 2.39 2.43 2jtnA16 GLN 156 HE21 -0.18 0.20 0.08 -0.04 6.97 7.03 2jtnA16 GLN 156 HE22 -0.38 -0.10 0.05 -0.04 7.69 7.22 2jtnA16 LEU 157 H 0.05 0.16 0.03 -0.55 8.37 8.05 2jtnA16 LEU 157 HA -0.02 0.17 0.78 -0.75 4.35 4.53 2jtnA16 LEU 157 HB2 -0.09 -0.01 -0.09 -0.04 1.64 1.41 2jtnA16 LEU 157 HB3 -0.09 -0.00 -0.02 -0.04 1.64 1.48 2jtnA16 LEU 157 HG -0.32 -0.05 -0.22 -0.04 1.64 1.01 2jtnA16 LEU 157 HD13 -0.04 0.02 -0.18 -0.04 0.93 0.69 2jtnA16 LEU 157 HD23 -0.32 0.09 -0.25 -0.04 0.89 0.37 2jtnA16 ALA 158 H 0.01 0.16 0.14 -0.55 8.40 8.16 2jtnA16 ALA 158 HA 0.02 0.18 0.67 -0.75 4.34 4.44 2jtnA16 ALA 158 HB3 0.01 0.03 -0.04 -0.04 1.41 1.38 2jtnA16 THR 159 H 0.01 0.14 0.06 -0.55 8.28 7.95 2jtnA16 THR 159 HA 0.03 0.06 -0.06 -0.75 4.39 3.67 2jtnA16 THR 159 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 2jtnA16 THR 159 HG23 0.01 -0.01 -0.23 -0.04 1.22 0.96 2jtnA16 GLY 160 H 0.04 0.91 0.22 -0.55 8.43 9.06 2jtnA16 GLY 160 HA2 0.03 -0.00 0.36 -0.51 4.01 3.88 2jtnA16 GLY 160 HA3 0.02 0.11 0.69 -0.51 4.01 4.32 2jtnA16 ASP 161 H 0.04 0.65 -0.31 -0.55 8.40 8.22 2jtnA16 ASP 161 HA 0.03 0.02 0.51 -0.75 4.63 4.44 2jtnA16 ASP 161 HB2 0.02 0.09 0.17 -0.04 2.71 2.95 2jtnA16 ASP 161 HB3 0.03 -0.12 0.07 -0.04 2.70 2.64 2jtnA16 GLU 162 H 0.04 0.11 0.27 -0.55 8.60 8.48 2jtnA16 GLU 162 HA 0.04 0.17 0.91 -0.75 4.29 4.67 2jtnA16 GLU 162 HB2 -0.02 -0.16 0.25 -0.04 2.09 2.12 2jtnA16 GLU 162 HB3 -0.14 0.07 0.12 -0.04 1.99 2.01 2jtnA16 GLU 162 HG2 -0.04 0.09 0.03 -0.04 2.34 2.38 2jtnA16 GLU 162 HG3 -0.00 0.05 0.14 -0.04 2.34 2.49 2jtnA16 PHE 163 H -0.05 0.42 0.11 -0.55 8.34 8.27 2jtnA16 PHE 163 HA -0.05 0.04 0.54 -0.75 4.62 4.40 2jtnA16 PHE 163 HB2 -0.10 -0.07 -0.18 -0.04 3.15 2.76 2jtnA16 PHE 163 HB3 -0.07 0.02 -0.40 -0.04 3.06 2.57 2jtnA16 PHE 163 HD2 -0.08 0.00 -0.19 -0.04 7.28 6.97 2jtnA16 PHE 163 HE2 0.08 0.02 -0.34 -0.04 7.38 7.09 2jtnA16 PHE 163 HZ 0.17 0.01 -0.17 -0.04 7.32 7.28 2jtnA16 TYR 164 H 0.19 0.65 0.14 -0.55 8.29 8.72 2jtnA16 TYR 164 HA -0.20 0.13 0.86 -0.75 4.56 4.60 2jtnA16 TYR 164 HB2 0.22 0.19 0.24 -0.04 3.06 3.66 2jtnA16 TYR 164 HB3 0.20 0.04 -0.04 -0.04 2.98 3.14 2jtnA16 TYR 164 HD2 -0.11 0.27 -0.06 -0.04 7.15 7.21 2jtnA16 TYR 164 HE2 -0.33 -0.10 -0.19 -0.04 6.85 6.19 2jtnA16 LEU 165 H -0.03 0.24 0.12 -0.55 8.37 8.16 2jtnA16 LEU 165 HA 0.09 0.09 0.68 -0.75 4.35 4.46 2jtnA16 LEU 165 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.58 2jtnA16 LEU 165 HB3 0.08 0.04 0.06 -0.04 1.64 1.78 2jtnA16 LEU 165 HG 0.16 0.03 -0.06 -0.04 1.64 1.73 2jtnA16 LEU 165 HD13 0.26 -0.03 -0.16 -0.04 0.93 0.95 2jtnA16 LEU 165 HD23 0.25 0.00 -0.10 -0.04 0.89 1.00 2jtnA16 MET 166 H 0.08 0.66 0.34 -0.55 8.47 9.01 2jtnA16 MET 166 HA 0.07 0.10 0.49 -0.75 4.52 4.43 2jtnA16 MET 166 HB2 0.04 0.01 0.15 -0.04 2.15 2.31 2jtnA16 MET 166 HB3 0.02 -0.14 -0.07 -0.04 2.03 1.80 2jtnA16 MET 166 HG2 0.05 0.10 -0.07 -0.04 2.63 2.66 2jtnA16 MET 166 HG3 0.00 0.01 -0.08 -0.04 2.56 2.44 2jtnA16 MET 166 HE3 -0.16 0.01 -0.09 -0.04 2.10 1.81 2jtnA16 GLU 167 H 0.04 0.18 0.16 -0.55 8.60 8.43 2jtnA16 GLU 167 HA 0.06 0.12 0.40 -0.75 4.29 4.12 2jtnA16 GLU 167 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 2jtnA16 GLU 167 HB3 0.03 0.04 0.02 -0.04 1.99 2.03 2jtnA16 GLU 167 HG2 0.05 0.03 0.07 -0.04 2.34 2.45 2jtnA16 GLU 167 HG3 0.03 0.01 0.06 -0.04 2.34 2.39 2jtnA16 ASP 168 H 0.02 0.01 -0.41 -0.55 8.40 7.47 2jtnA16 ASP 168 HA 0.01 0.21 0.69 -0.75 4.63 4.79 2jtnA16 ASP 168 HB2 0.01 -0.04 -0.00 -0.04 2.71 2.63 2jtnA16 ASP 168 HB3 0.01 0.07 0.14 -0.04 2.70 2.88 2jtnA16 SER 169 H 0.05 0.33 -0.70 -0.55 8.46 7.59 2jtnA16 SER 169 HA 0.12 -0.01 0.29 -0.75 4.49 4.14 2jtnA16 SER 169 HB2 0.25 -0.07 0.07 -0.04 3.95 4.16 2jtnA16 SER 169 HB3 0.06 0.01 -0.09 -0.04 3.93 3.87 2jtnA16 ARG 170 H 0.05 0.16 0.05 -0.55 8.46 8.17 2jtnA16 ARG 170 HA -0.02 0.14 0.62 -0.75 4.34 4.32 2jtnA16 ARG 170 HB2 0.02 -0.11 -0.33 -0.04 1.90 1.44 2jtnA16 ARG 170 HB3 0.01 -0.03 -0.13 -0.04 1.80 1.60 2jtnA16 ARG 170 HG2 -0.00 -0.03 0.11 -0.04 1.67 1.70 2jtnA16 ARG 170 HG3 0.01 0.30 -0.03 -0.04 1.67 1.91 2jtnA16 ARG 170 HD2 -0.00 -0.09 -0.09 -0.04 3.22 3.00 2jtnA16 ARG 170 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.13 2jtnA16 LEU 171 H -0.09 0.25 0.14 -0.55 8.37 8.12 2jtnA16 LEU 171 HA 0.09 0.29 0.80 -0.75 4.35 4.78 2jtnA16 LEU 171 HB2 -0.26 0.35 0.19 -0.04 1.64 1.87 2jtnA16 LEU 171 HB3 -0.14 -0.09 -0.12 -0.04 1.64 1.25 2jtnA16 LEU 171 HG -0.07 0.01 -0.19 -0.04 1.64 1.35 2jtnA16 LEU 171 HD13 -0.58 -0.03 -0.04 -0.04 0.93 0.24 2jtnA16 LEU 171 HD23 -1.46 -0.02 -0.16 -0.04 0.89 -0.79 2jtnA16 VAL 172 H 0.17 0.52 0.28 -0.55 8.24 8.66 2jtnA16 VAL 172 HA 0.08 -0.12 0.88 -0.75 4.13 4.22 2jtnA16 VAL 172 HB 0.06 0.04 -0.15 -0.04 2.12 2.03 2jtnA16 VAL 172 HG13 0.24 0.05 0.06 -0.04 0.97 1.27 2jtnA16 VAL 172 HG23 0.11 0.07 -0.20 -0.04 0.95 0.89 2jtnA16 CYS 173 H 0.11 0.02 0.16 -0.55 8.50 8.24 2jtnA16 CYS 173 HA 0.15 0.24 0.52 -0.75 4.58 4.73 2jtnA16 CYS 173 HB2 0.08 -0.02 0.31 -0.04 2.97 3.30 2jtnA16 CYS 173 HB3 0.07 0.10 0.23 -0.04 2.97 3.33 2jtnA16 LYS 174 H 0.11 0.22 0.19 -0.55 8.42 8.38 2jtnA16 LYS 174 HA 0.22 0.19 0.56 -0.75 4.32 4.53 2jtnA16 LYS 174 HB2 0.07 -0.02 0.15 -0.04 1.87 2.03 2jtnA16 LYS 174 HB3 0.08 0.08 0.06 -0.04 1.79 1.96 2jtnA16 LYS 174 HG2 0.15 0.07 0.03 -0.04 1.46 1.67 2jtnA16 LYS 174 HG3 0.05 -0.07 0.00 -0.04 1.46 1.40 2jtnA16 LYS 174 HD2 -0.02 -0.02 0.08 -0.04 1.69 1.68 2jtnA16 LYS 174 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 2jtnA16 LYS 174 HE2 -0.12 0.01 0.02 -0.04 2.99 2.85 2jtnA16 LYS 174 HE3 -0.03 0.04 0.03 -0.04 2.99 2.98 2jtnA16 ALA 175 H 0.08 0.06 0.04 -0.55 8.40 8.04 2jtnA16 ALA 175 HA 0.06 0.16 0.40 -0.75 4.34 4.21 2jtnA16 ALA 175 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2jtnA16 ASP 176 H 0.08 0.02 -0.17 -0.55 8.40 7.77 2jtnA16 ASP 176 HA 0.03 0.17 0.40 -0.75 4.63 4.48 2jtnA16 ASP 176 HB2 0.02 0.09 0.05 -0.04 2.71 2.83 2jtnA16 ASP 176 HB3 0.03 0.03 0.05 -0.04 2.70 2.77 2jtnA16 TYR 177 H 0.19 0.04 -0.98 -0.55 8.29 6.99 2jtnA16 TYR 177 HA -0.06 0.02 0.33 -0.75 4.56 4.10 2jtnA16 TYR 177 HB2 0.01 0.12 0.30 -0.04 3.06 3.45 2jtnA16 TYR 177 HB3 -0.07 0.00 0.20 -0.04 2.98 3.07 2jtnA16 TYR 177 HD2 -0.17 0.08 -0.08 -0.04 7.15 6.94 2jtnA16 TYR 177 HE2 -0.35 -0.01 -0.08 -0.04 6.85 6.37 2jtnA16 GLU 178 H 0.14 0.31 0.03 -0.55 8.60 8.54 2jtnA16 GLU 178 HA -0.01 0.33 0.55 -0.75 4.29 4.40 2jtnA16 GLU 178 HB2 0.04 0.01 0.07 -0.04 2.09 2.17 2jtnA16 GLU 178 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 2jtnA16 GLU 178 HG2 0.14 -0.06 0.13 -0.04 2.34 2.50 2jtnA16 GLU 178 HG3 0.06 -0.01 0.07 -0.04 2.34 2.41 2jtnA16 THR 179 H 0.02 0.09 -0.52 -0.55 8.28 7.32 2jtnA16 THR 179 HA -0.01 0.09 0.47 -0.75 4.39 4.18 2jtnA16 THR 179 HB 0.00 -0.05 0.02 -0.04 4.32 4.25 2jtnA16 THR 179 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.19 2jtnA16 ALA 180 H -0.06 0.33 -0.35 -0.55 8.40 7.78 2jtnA16 ALA 180 HA -0.05 0.08 0.76 -0.75 4.34 4.38 2jtnA16 ALA 180 HB3 -0.08 -0.04 0.08 -0.04 1.41 1.33 2jtnA16 LYS 181 H -0.15 0.59 0.08 -0.55 8.42 8.39 2jtnA16 LYS 181 HA -0.10 0.07 0.35 -0.75 4.32 3.88 2jtnA16 LYS 181 HB2 -0.17 -0.16 0.09 -0.04 1.87 1.60 2jtnA16 LYS 181 HB3 -0.13 0.14 0.10 -0.04 1.79 1.86 2jtnA16 LYS 181 HG2 -0.24 -0.04 -0.15 -0.04 1.46 0.98 2jtnA16 LYS 181 HG3 -0.28 -0.07 -0.41 -0.04 1.46 0.66 2jtnA16 LYS 181 HD2 -0.57 0.11 -0.40 -0.04 1.69 0.79 2jtnA16 LYS 181 HD3 -0.46 -0.05 -0.18 -0.04 1.68 0.94 2jtnA16 LYS 181 HE2 -3.13 -0.06 -0.12 -0.04 2.99 -0.35 2jtnA16 LYS 181 HE3 -0.89 -0.04 -0.10 -0.04 2.99 1.92 2jtnA16 GLN 182 H -0.10 0.13 0.04 -0.55 8.47 7.99 2jtnA16 GLN 182 HA -0.06 0.02 0.20 -0.75 4.36 3.77 2jtnA16 GLN 182 HB2 -0.16 0.19 -0.44 -0.04 2.15 1.70 2jtnA16 GLN 182 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 2jtnA16 GLN 182 HG2 -0.06 -0.01 0.00 -0.04 2.40 2.30 2jtnA16 GLN 182 HG3 -0.16 -0.01 -0.14 -0.04 2.39 2.04 2jtnA16 GLN 182 HE21 0.08 -0.00 -0.07 -0.04 6.97 6.94 2jtnA16 GLN 182 HE22 0.09 -0.02 -0.04 -0.04 7.69 7.68