============================================================================= 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. HIS 2 0.900 -0.262 0.259 5.543 -99.200 -91.000 TYR 19 0.840 13.941 3.556 1.601 -99.200 -91.000 HIS 22 0.900 8.873 7.888 6.301 -99.200 -91.000 HIS 29 0.900 4.498 9.807 7.615 -99.200 -91.000 PHE 32 1.000 5.364 2.894 17.492 -99.200 -91.000 TRP 35 1.040 10.249 8.569 25.074 -99.200 -91.000 TRP6 35 1.020 12.060 9.894 25.814 -99.200 -91.000 PHE 37 1.000 11.423 4.968 31.182 -99.200 -91.000 TRP 55 1.040 16.531 13.139 11.968 -99.200 -91.000 TRP6 55 1.020 14.442 13.500 10.929 -99.200 -91.000 TRP 59 1.040 23.735 8.346 20.146 -99.200 -91.000 TRP6 59 1.020 23.640 6.219 21.170 -99.200 -91.000 HIS 66 0.900 6.651 5.381 9.968 -99.200 -91.000 TYR 83 0.840 11.467 -5.402 11.796 -99.200 -91.000 TYR 96 0.840 3.664 15.630 23.667 -99.200 -91.000 PHE 99 1.000 6.149 15.004 19.168 -99.200 -91.000 TYR 101 0.840 8.262 14.653 14.368 -99.200 -91.000 PHE 118 1.000 1.121 5.119 22.609 -99.200 -91.000 TYR 136 0.840 21.890 -2.049 23.581 -99.200 -91.000 TRP 138 1.040 19.611 -1.457 28.642 -99.200 -91.000 TRP6 138 1.020 17.271 -1.238 28.830 -99.200 -91.000 HIS 146 0.900 20.833 16.192 34.606 -99.200 -91.000 TRP 153 1.040 23.644 20.671 19.747 -99.200 -91.000 TRP6 153 1.020 25.604 19.374 19.940 -99.200 -91.000 PHE 155 1.000 20.775 13.267 23.203 -99.200 -91.000 TRP 158 1.040 11.734 11.178 17.042 -99.200 -91.000 TRP6 158 1.020 12.928 11.171 15.002 -99.200 -91.000 PHE 175 1.000 6.716 4.071 32.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nfsA1 GLU 4 HA -0.13 -0.05 0.24 -0.75 4.29 3.59 1nfsA1 GLU 4 HB2 -0.08 -0.00 0.08 -0.04 2.09 2.04 1nfsA1 GLU 4 HB3 -0.06 -0.07 -0.03 -0.04 1.99 1.78 1nfsA1 GLU 4 HG2 -0.18 0.03 0.12 -0.04 2.34 2.27 1nfsA1 GLU 4 HG3 -0.14 -0.02 0.07 -0.04 2.34 2.21 1nfsA1 HIS 5 H -0.43 0.18 0.18 -0.55 8.41 7.78 1nfsA1 HIS 5 HA -0.05 0.14 1.09 -0.75 4.63 5.05 1nfsA1 HIS 5 HB2 -0.04 0.04 0.14 -0.04 3.26 3.36 1nfsA1 HIS 5 HB3 -0.02 -0.02 -0.14 -0.04 3.20 2.97 1nfsA1 HIS 5 HD2 0.01 0.06 -0.49 -0.04 6.97 6.51 1nfsA1 HIS 5 HE1 0.00 0.07 0.04 -0.04 7.75 7.81 1nfsA1 VAL 6 H 0.01 0.49 0.30 -0.55 8.24 8.49 1nfsA1 VAL 6 HA 0.09 0.28 0.82 -0.75 4.13 4.57 1nfsA1 VAL 6 HB -0.00 0.07 0.11 -0.04 2.12 2.25 1nfsA1 VAL 6 HG13 -0.50 0.00 -0.08 -0.04 0.97 0.35 1nfsA1 VAL 6 HG23 -0.36 0.00 -0.18 -0.04 0.95 0.38 1nfsA1 ILE 7 H 0.17 0.27 0.21 -0.55 8.25 8.34 1nfsA1 ILE 7 HA 0.04 0.21 1.11 -0.75 4.18 4.78 1nfsA1 ILE 7 HB 0.11 -0.02 0.21 -0.04 1.89 2.15 1nfsA1 ILE 7 HG12 0.06 -0.05 -0.09 -0.04 1.49 1.37 1nfsA1 ILE 7 HG13 0.27 -0.01 -0.21 -0.04 1.21 1.22 1nfsA1 ILE 7 HG23 0.03 0.02 -0.06 -0.04 0.93 0.88 1nfsA1 ILE 7 HD13 0.13 -0.01 -0.38 -0.04 0.88 0.57 1nfsA1 LEU 8 H -0.00 0.55 0.36 -0.55 8.37 8.73 1nfsA1 LEU 8 HA 0.05 0.30 0.67 -0.75 4.35 4.61 1nfsA1 LEU 8 HB2 -0.01 -0.10 0.01 -0.04 1.64 1.50 1nfsA1 LEU 8 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 1nfsA1 LEU 8 HG -0.04 -0.06 -0.15 -0.04 1.64 1.35 1nfsA1 LEU 8 HD13 -0.04 -0.02 -0.22 -0.04 0.93 0.61 1nfsA1 LEU 8 HD23 -0.03 0.05 -0.12 -0.04 0.89 0.75 1nfsA1 LEU 9 H 0.02 0.62 0.21 -0.55 8.37 8.68 1nfsA1 LEU 9 HA 0.01 0.22 0.87 -0.75 4.35 4.70 1nfsA1 LEU 9 HB2 -0.01 -0.02 -0.17 -0.04 1.64 1.40 1nfsA1 LEU 9 HB3 0.00 -0.02 -0.14 -0.04 1.64 1.44 1nfsA1 LEU 9 HG 0.04 0.04 -0.34 -0.04 1.64 1.34 1nfsA1 LEU 9 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.72 1nfsA1 LEU 9 HD23 0.03 0.07 -0.27 -0.04 0.89 0.67 1nfsA1 ASN 10 H 0.00 0.28 0.04 -0.55 8.53 8.30 1nfsA1 ASN 10 HA -0.01 0.25 0.83 -0.75 4.76 5.08 1nfsA1 ASN 10 HB2 -0.00 -0.12 0.20 -0.04 2.88 2.91 1nfsA1 ASN 10 HB3 -0.00 0.11 0.03 -0.04 2.79 2.89 1nfsA1 ASN 10 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1nfsA1 ASN 10 HD22 -0.00 0.06 0.01 -0.04 7.74 7.77 1nfsA1 ALA 11 H -0.00 0.16 0.14 -0.55 8.40 8.15 1nfsA1 ALA 11 HA -0.01 0.13 0.38 -0.75 4.34 4.09 1nfsA1 ALA 11 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 1nfsA1 GLN 12 H -0.00 0.05 -0.08 -0.55 8.47 7.89 1nfsA1 GLN 12 HA 0.00 0.14 0.41 -0.75 4.36 4.16 1nfsA1 GLN 12 HB2 0.00 -0.05 -0.05 -0.04 2.15 2.02 1nfsA1 GLN 12 HB3 0.00 0.05 0.11 -0.04 2.02 2.15 1nfsA1 GLN 12 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 1nfsA1 GLN 12 HG3 0.00 -0.03 0.04 -0.04 2.39 2.35 1nfsA1 GLN 12 HE21 0.00 0.03 -0.01 -0.04 6.97 6.96 1nfsA1 GLN 12 HE22 0.00 0.03 -0.01 -0.04 7.69 7.68 1nfsA1 GLY 13 H -0.00 0.16 -0.79 -0.55 8.43 7.26 1nfsA1 GLY 13 HA2 -0.00 0.10 0.19 -0.51 4.01 3.79 1nfsA1 GLY 13 HA3 0.00 0.14 0.51 -0.51 4.01 4.16 1nfsA1 VAL 14 H 0.00 -0.09 -0.24 -0.55 8.24 7.36 1nfsA1 VAL 14 HA 0.01 0.18 0.62 -0.75 4.13 4.18 1nfsA1 VAL 14 HB 0.00 -0.10 0.00 -0.04 2.12 1.99 1nfsA1 VAL 14 HG13 0.00 0.09 -0.05 -0.04 0.97 0.97 1nfsA1 VAL 14 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1nfsA1 PRO 15 HA 0.01 0.34 0.60 -0.51 4.44 4.88 1nfsA1 PRO 15 HB2 0.00 -0.03 0.05 -0.04 2.28 2.26 1nfsA1 PRO 15 HB3 0.01 0.00 0.09 -0.04 2.02 2.09 1nfsA1 PRO 15 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 1nfsA1 PRO 15 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1nfsA1 PRO 15 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1nfsA1 PRO 15 HD3 0.02 0.29 0.29 -0.04 3.65 4.21 1nfsA1 THR 16 H -0.00 0.51 0.30 -0.55 8.28 8.53 1nfsA1 THR 16 HA -0.01 0.21 0.95 -0.75 4.39 4.78 1nfsA1 THR 16 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 1nfsA1 THR 16 HG23 -0.00 0.04 -0.17 -0.04 1.22 1.04 1nfsA1 GLY 17 H -0.02 0.18 0.22 -0.55 8.43 8.27 1nfsA1 GLY 17 HA2 -0.05 0.03 0.33 -0.51 4.01 3.80 1nfsA1 GLY 17 HA3 -0.04 0.17 0.59 -0.51 4.01 4.22 1nfsA1 THR 18 H -0.08 0.22 0.23 -0.55 8.28 8.10 1nfsA1 THR 18 HA -0.07 0.29 1.21 -0.75 4.39 5.07 1nfsA1 THR 18 HB -0.21 0.04 0.10 -0.04 4.32 4.22 1nfsA1 THR 18 HG23 -0.41 -0.02 -0.15 -0.04 1.22 0.60 1nfsA1 LEU 19 H -0.03 0.46 0.34 -0.55 8.37 8.59 1nfsA1 LEU 19 HA -0.04 0.13 0.78 -0.75 4.35 4.46 1nfsA1 LEU 19 HB2 -0.13 -0.03 -0.01 -0.04 1.64 1.43 1nfsA1 LEU 19 HB3 -0.10 0.11 -0.09 -0.04 1.64 1.52 1nfsA1 LEU 19 HG -0.07 -0.04 -0.31 -0.04 1.64 1.18 1nfsA1 LEU 19 HD13 -0.12 0.02 -0.06 -0.04 0.93 0.73 1nfsA1 LEU 19 HD23 -0.05 0.02 0.05 -0.04 0.89 0.87 1nfsA1 GLU 20 H -0.02 0.12 0.12 -0.55 8.60 8.29 1nfsA1 GLU 20 HA 0.03 0.29 0.72 -0.75 4.29 4.57 1nfsA1 GLU 20 HB2 0.01 0.03 0.18 -0.04 2.09 2.27 1nfsA1 GLU 20 HB3 0.01 -0.09 0.13 -0.04 1.99 2.00 1nfsA1 GLU 20 HG2 0.02 0.28 0.20 -0.04 2.34 2.80 1nfsA1 GLU 20 HG3 0.02 0.03 0.08 -0.04 2.34 2.43 1nfsA1 LYS 21 H -0.00 0.57 0.19 -0.55 8.42 8.62 1nfsA1 LYS 21 HA -0.14 0.06 0.17 -0.75 4.32 3.65 1nfsA1 LYS 21 HB2 -0.07 0.06 -0.22 -0.04 1.87 1.60 1nfsA1 LYS 21 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 1nfsA1 LYS 21 HG2 0.00 -0.01 -0.28 -0.04 1.46 1.13 1nfsA1 LYS 21 HG3 -0.20 0.00 -0.09 -0.04 1.46 1.13 1nfsA1 LYS 21 HD2 0.02 -0.01 -0.07 -0.04 1.69 1.59 1nfsA1 LYS 21 HD3 -0.07 0.07 -0.07 -0.04 1.68 1.57 1nfsA1 LYS 21 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.92 1nfsA1 LYS 21 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.91 1nfsA1 TYR 22 H 0.14 0.13 -0.07 -0.55 8.29 7.94 1nfsA1 TYR 22 HA 0.04 0.09 0.38 -0.75 4.56 4.32 1nfsA1 TYR 22 HB2 -0.00 0.00 0.12 -0.04 3.06 3.14 1nfsA1 TYR 22 HB3 -0.00 -0.03 0.04 -0.04 2.98 2.95 1nfsA1 TYR 22 HD2 0.00 -0.03 -0.06 -0.04 7.15 7.02 1nfsA1 TYR 22 HE2 0.00 0.02 0.01 -0.04 6.85 6.85 1nfsA1 ALA 23 H 0.11 0.00 -0.24 -0.55 8.40 7.72 1nfsA1 ALA 23 HA 0.03 0.05 0.35 -0.75 4.34 4.01 1nfsA1 ALA 23 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1nfsA1 ALA 24 H -0.10 0.29 -0.72 -0.55 8.40 7.33 1nfsA1 ALA 24 HA -0.20 0.00 0.34 -0.75 4.34 3.73 1nfsA1 ALA 24 HB3 -0.46 0.01 -0.05 -0.04 1.41 0.86 1nfsA1 HIS 25 H -0.09 0.42 -0.16 -0.55 8.41 8.03 1nfsA1 HIS 25 HA -0.07 0.10 0.84 -0.75 4.63 4.75 1nfsA1 HIS 25 HB2 -0.19 0.02 0.16 -0.04 3.26 3.21 1nfsA1 HIS 25 HB3 -0.05 -0.01 -0.00 -0.04 3.20 3.09 1nfsA1 HIS 25 HD2 0.18 0.08 0.03 -0.04 6.97 7.22 1nfsA1 HIS 25 HE1 -0.79 -0.06 -0.07 -0.04 7.75 6.79 1nfsA1 THR 26 H -0.03 0.17 0.19 -0.55 8.28 8.07 1nfsA1 THR 26 HA -0.05 0.27 0.87 -0.75 4.39 4.72 1nfsA1 THR 26 HB -0.04 -0.08 0.15 -0.04 4.32 4.31 1nfsA1 THR 26 HG23 -0.06 0.06 -0.36 -0.04 1.22 0.81 1nfsA1 ALA 27 H -0.03 0.17 0.15 -0.55 8.40 8.14 1nfsA1 ALA 27 HA -0.02 0.41 0.80 -0.75 4.34 4.77 1nfsA1 ALA 27 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 1nfsA1 ASP 28 H -0.02 0.01 -0.33 -0.55 8.40 7.51 1nfsA1 ASP 28 HA -0.00 0.24 0.79 -0.75 4.63 4.90 1nfsA1 ASP 28 HB2 -0.02 -0.02 0.08 -0.04 2.71 2.71 1nfsA1 ASP 28 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 1nfsA1 THR 29 H 0.01 0.20 -0.22 -0.55 8.28 7.71 1nfsA1 THR 29 HA -0.05 0.11 0.44 -0.75 4.39 4.14 1nfsA1 THR 29 HB 0.06 -0.12 -0.09 -0.04 4.32 4.14 1nfsA1 THR 29 HG23 0.08 0.07 -0.06 -0.04 1.22 1.27 1nfsA1 ARG 30 H -0.05 0.13 0.22 -0.55 8.46 8.20 1nfsA1 ARG 30 HA -0.00 0.11 0.69 -0.75 4.34 4.38 1nfsA1 ARG 30 HB2 -0.02 0.02 0.00 -0.04 1.90 1.86 1nfsA1 ARG 30 HB3 -0.01 -0.05 0.12 -0.04 1.80 1.82 1nfsA1 ARG 30 HG2 -0.03 0.17 0.05 -0.04 1.67 1.82 1nfsA1 ARG 30 HG3 -0.05 -0.01 0.09 -0.04 1.67 1.66 1nfsA1 ARG 30 HD2 -0.02 0.00 0.00 -0.04 3.22 3.16 1nfsA1 ARG 30 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.15 1nfsA1 LEU 31 H -0.00 0.05 0.15 -0.55 8.37 8.02 1nfsA1 LEU 31 HA -0.07 0.22 0.32 -0.75 4.35 4.07 1nfsA1 LEU 31 HB2 -0.04 -0.03 0.07 -0.04 1.64 1.59 1nfsA1 LEU 31 HB3 -0.02 0.06 0.14 -0.04 1.64 1.78 1nfsA1 LEU 31 HG -0.05 -0.01 -0.26 -0.04 1.64 1.28 1nfsA1 LEU 31 HD13 -0.13 0.02 -0.29 -0.04 0.93 0.48 1nfsA1 LEU 31 HD23 -0.04 0.01 -0.20 -0.04 0.89 0.62 1nfsA1 HIS 32 H -0.25 0.52 0.48 -0.55 8.41 8.62 1nfsA1 HIS 32 HA -0.01 0.17 0.92 -0.75 4.63 4.95 1nfsA1 HIS 32 HB2 0.02 -0.13 0.06 -0.04 3.26 3.18 1nfsA1 HIS 32 HB3 -0.05 -0.01 -0.23 -0.04 3.20 2.86 1nfsA1 HIS 32 HD2 0.34 0.11 -0.08 -0.04 6.97 7.28 1nfsA1 HIS 32 HE1 -0.10 -0.10 -0.04 -0.04 7.75 7.47 1nfsA1 LEU 33 H 0.16 0.38 0.36 -0.55 8.37 8.72 1nfsA1 LEU 33 HA 0.02 0.13 0.85 -0.75 4.35 4.59 1nfsA1 LEU 33 HB2 0.08 0.02 0.18 -0.04 1.64 1.88 1nfsA1 LEU 33 HB3 0.14 -0.06 0.21 -0.04 1.64 1.89 1nfsA1 LEU 33 HG 0.11 0.07 0.04 -0.04 1.64 1.81 1nfsA1 LEU 33 HD13 0.05 0.02 0.11 -0.04 0.93 1.07 1nfsA1 LEU 33 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 1nfsA1 ALA 34 H 0.02 0.71 0.53 -0.55 8.40 9.12 1nfsA1 ALA 34 HA 0.00 0.10 0.91 -0.75 4.34 4.59 1nfsA1 ALA 34 HB3 -0.22 -0.01 -0.02 -0.04 1.41 1.12 1nfsA1 PHE 35 H -0.31 0.50 0.32 -0.55 8.34 8.30 1nfsA1 PHE 35 HA 0.13 0.36 0.76 -0.75 4.62 5.12 1nfsA1 PHE 35 HB2 0.30 0.06 0.03 -0.04 3.15 3.50 1nfsA1 PHE 35 HB3 0.11 -0.04 -0.09 -0.04 3.06 3.00 1nfsA1 PHE 35 HD2 0.05 0.04 -0.45 -0.04 7.28 6.88 1nfsA1 PHE 35 HE2 -0.02 0.02 -0.38 -0.04 7.38 6.96 1nfsA1 PHE 35 HZ -0.02 0.04 -0.37 -0.04 7.32 6.93 1nfsA1 SER 36 H 0.37 0.72 0.31 -0.55 8.46 9.30 1nfsA1 SER 36 HA -0.08 0.13 0.90 -0.75 4.49 4.69 1nfsA1 SER 36 HB2 0.03 0.03 -0.19 -0.04 3.95 3.77 1nfsA1 SER 36 HB3 0.20 -0.02 -0.02 -0.04 3.93 4.05 1nfsA1 SER 37 H 0.12 0.62 0.30 -0.55 8.46 8.95 1nfsA1 SER 37 HA 0.42 0.23 1.00 -0.75 4.49 5.39 1nfsA1 SER 37 HB2 0.45 -0.05 -0.23 -0.04 3.95 4.08 1nfsA1 SER 37 HB3 0.24 0.04 0.02 -0.04 3.93 4.20 1nfsA1 TRP 38 H 0.43 0.66 0.33 -0.55 7.97 8.84 1nfsA1 TRP 38 HA -0.10 -0.02 1.02 -0.75 4.62 4.76 1nfsA1 TRP 38 HB2 0.02 0.05 0.23 -0.04 3.23 3.49 1nfsA1 TRP 38 HB3 -0.19 0.02 0.06 -0.04 3.23 3.08 1nfsA1 TRP 38 HD1 0.03 0.02 -0.31 -0.04 7.22 6.92 1nfsA1 TRP 38 HE1 -0.05 0.00 -0.14 -0.04 10.20 9.97 1nfsA1 TRP 38 HE3 -0.19 0.01 -0.02 -0.04 7.59 7.35 1nfsA1 TRP 38 HZ2 -0.13 0.07 0.02 -0.04 7.44 7.36 1nfsA1 TRP 38 HZ3 -0.15 -0.01 -0.08 -0.04 7.13 6.85 1nfsA1 TRP 38 HH2 -0.18 0.06 -0.07 -0.04 7.19 6.96 1nfsA1 LEU 39 H -0.12 0.14 0.23 -0.55 8.37 8.08 1nfsA1 LEU 39 HA 0.14 0.30 0.84 -0.75 4.35 4.88 1nfsA1 LEU 39 HB2 -0.11 -0.02 0.14 -0.04 1.64 1.61 1nfsA1 LEU 39 HB3 0.11 0.03 -0.05 -0.04 1.64 1.68 1nfsA1 LEU 39 HG 0.00 -0.07 -0.18 -0.04 1.64 1.35 1nfsA1 LEU 39 HD13 0.00 0.02 -0.16 -0.04 0.93 0.76 1nfsA1 LEU 39 HD23 0.10 0.02 -0.29 -0.04 0.89 0.67 1nfsA1 PHE 40 H 0.41 0.52 0.50 -0.55 8.34 9.22 1nfsA1 PHE 40 HA 0.36 0.28 1.15 -0.75 4.62 5.66 1nfsA1 PHE 40 HB2 0.29 -0.03 0.10 -0.04 3.15 3.47 1nfsA1 PHE 40 HB3 0.24 0.07 0.01 -0.04 3.06 3.34 1nfsA1 PHE 40 HD2 -0.00 0.15 -0.18 -0.04 7.28 7.21 1nfsA1 PHE 40 HE2 -0.07 -0.04 -0.07 -0.04 7.38 7.15 1nfsA1 PHE 40 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.21 1nfsA1 ASN 41 H 0.36 0.41 0.25 -0.55 8.53 9.01 1nfsA1 ASN 41 HA 0.11 0.22 0.93 -0.75 4.76 5.26 1nfsA1 ASN 41 HB2 -0.31 -0.05 0.21 -0.04 2.88 2.69 1nfsA1 ASN 41 HB3 -0.88 0.08 0.07 -0.04 2.79 2.02 1nfsA1 ASN 41 HD21 -0.32 0.02 -0.01 -0.04 7.03 6.68 1nfsA1 ASN 41 HD22 -1.07 0.08 0.01 -0.04 7.74 6.71 1nfsA1 ALA 42 H -0.04 0.19 0.18 -0.55 8.40 8.18 1nfsA1 ALA 42 HA 0.04 0.14 0.38 -0.75 4.34 4.15 1nfsA1 ALA 42 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1nfsA1 LYS 43 H -0.05 -0.05 -0.28 -0.55 8.42 7.49 1nfsA1 LYS 43 HA 0.00 0.22 0.65 -0.75 4.32 4.44 1nfsA1 LYS 43 HB2 -0.06 -0.10 0.05 -0.04 1.87 1.72 1nfsA1 LYS 43 HB3 -0.00 0.03 0.06 -0.04 1.79 1.83 1nfsA1 LYS 43 HG2 -0.02 0.08 -0.03 -0.04 1.46 1.44 1nfsA1 LYS 43 HG3 -0.06 -0.04 -0.01 -0.04 1.46 1.31 1nfsA1 LYS 43 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 1nfsA1 LYS 43 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 1nfsA1 LYS 43 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1nfsA1 LYS 43 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1nfsA1 GLY 44 H 0.11 0.39 -0.34 -0.55 8.43 8.04 1nfsA1 GLY 44 HA2 0.21 0.30 0.37 -0.51 4.01 4.38 1nfsA1 GLY 44 HA3 0.12 0.06 0.75 -0.51 4.01 4.43 1nfsA1 GLN 45 H 0.14 -0.08 -0.12 -0.55 8.47 7.86 1nfsA1 GLN 45 HA 0.23 0.10 0.72 -0.75 4.36 4.66 1nfsA1 GLN 45 HB2 0.25 -0.13 -0.00 -0.04 2.15 2.23 1nfsA1 GLN 45 HB3 0.34 0.09 -0.06 -0.04 2.02 2.36 1nfsA1 GLN 45 HG2 0.12 0.01 -0.20 -0.04 2.40 2.29 1nfsA1 GLN 45 HG3 0.08 -0.03 -0.13 -0.04 2.39 2.27 1nfsA1 GLN 45 HE21 0.08 0.03 -0.09 -0.04 6.97 6.95 1nfsA1 GLN 45 HE22 0.11 -0.02 -0.20 -0.04 7.69 7.54 1nfsA1 LEU 46 H 0.19 0.58 0.40 -0.55 8.37 8.99 1nfsA1 LEU 46 HA -0.32 0.24 0.84 -0.75 4.35 4.35 1nfsA1 LEU 46 HB2 -0.08 -0.00 0.05 -0.04 1.64 1.56 1nfsA1 LEU 46 HB3 -0.00 -0.08 -0.03 -0.04 1.64 1.49 1nfsA1 LEU 46 HG -0.21 0.03 -0.49 -0.04 1.64 0.93 1nfsA1 LEU 46 HD13 -0.49 0.05 0.04 -0.04 0.93 0.49 1nfsA1 LEU 46 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 1nfsA1 LEU 47 H -0.28 0.67 0.37 -0.55 8.37 8.58 1nfsA1 LEU 47 HA -0.71 0.14 0.85 -0.75 4.35 3.87 1nfsA1 LEU 47 HB2 -1.83 -0.05 0.02 -0.04 1.64 -0.26 1nfsA1 LEU 47 HB3 -0.51 -0.04 0.22 -0.04 1.64 1.27 1nfsA1 LEU 47 HG -0.46 0.02 -0.36 -0.04 1.64 0.80 1nfsA1 LEU 47 HD13 -1.10 0.02 -0.11 -0.04 0.93 -0.30 1nfsA1 LEU 47 HD23 -0.46 -0.01 -0.09 -0.04 0.89 0.29 1nfsA1 VAL 48 H -0.20 0.68 0.37 -0.55 8.24 8.54 1nfsA1 VAL 48 HA -0.20 0.19 0.97 -0.75 4.13 4.34 1nfsA1 VAL 48 HB -0.06 -0.02 0.11 -0.04 2.12 2.11 1nfsA1 VAL 48 HG13 0.21 0.05 -0.09 -0.04 0.97 1.10 1nfsA1 VAL 48 HG23 -0.19 -0.02 -0.18 -0.04 0.95 0.52 1nfsA1 THR 49 H -0.03 0.60 0.21 -0.55 8.28 8.52 1nfsA1 THR 49 HA 0.10 0.15 1.23 -0.75 4.39 5.12 1nfsA1 THR 49 HB -0.09 -0.02 0.09 -0.04 4.32 4.26 1nfsA1 THR 49 HG23 -0.15 -0.02 -0.22 -0.04 1.22 0.79 1nfsA1 ARG 50 H -0.30 0.69 0.33 -0.55 8.46 8.63 1nfsA1 ARG 50 HA -0.63 0.28 0.79 -0.75 4.34 4.02 1nfsA1 ARG 50 HB2 -2.61 -0.05 -0.20 -0.04 1.90 -1.00 1nfsA1 ARG 50 HB3 -0.78 -0.14 0.02 -0.04 1.80 0.86 1nfsA1 ARG 50 HG2 -0.63 0.05 -0.40 -0.04 1.67 0.65 1nfsA1 ARG 50 HG3 -1.65 0.00 -0.40 -0.04 1.67 -0.42 1nfsA1 ARG 50 HD2 -0.86 -0.04 -0.15 -0.04 3.22 2.14 1nfsA1 ARG 50 HD3 -0.50 -0.07 -0.18 -0.04 3.22 2.43 1nfsA1 ARG 51 H -0.20 0.52 0.17 -0.55 8.46 8.39 1nfsA1 ARG 51 HA -0.06 0.19 0.52 -0.75 4.34 4.23 1nfsA1 ARG 51 HB2 0.02 -0.06 0.23 -0.04 1.90 2.04 1nfsA1 ARG 51 HB3 0.05 0.02 0.16 -0.04 1.80 1.99 1nfsA1 ARG 51 HG2 0.06 -0.04 0.04 -0.04 1.67 1.69 1nfsA1 ARG 51 HG3 -0.01 0.11 0.12 -0.04 1.67 1.85 1nfsA1 ARG 51 HD2 0.33 -0.15 -0.02 -0.04 3.22 3.34 1nfsA1 ARG 51 HD3 0.21 0.17 0.12 -0.04 3.22 3.67 1nfsA1 ALA 52 H -0.03 0.63 0.17 -0.55 8.40 8.62 1nfsA1 ALA 52 HA -0.06 0.05 0.27 -0.75 4.34 3.84 1nfsA1 ALA 52 HB3 -0.02 0.01 -0.30 -0.04 1.41 1.06 1nfsA1 LEU 53 H -0.03 0.17 0.14 -0.55 8.37 8.10 1nfsA1 LEU 53 HA -0.02 0.09 0.39 -0.75 4.35 4.06 1nfsA1 LEU 53 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 1nfsA1 LEU 53 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 1nfsA1 LEU 53 HG -0.04 -0.04 0.07 -0.04 1.64 1.60 1nfsA1 LEU 53 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 1nfsA1 LEU 53 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1nfsA1 SER 54 H 0.01 0.01 -0.34 -0.55 8.46 7.59 1nfsA1 SER 54 HA 0.03 0.18 0.61 -0.75 4.49 4.56 1nfsA1 SER 54 HB2 0.03 -0.01 0.07 -0.04 3.95 4.00 1nfsA1 SER 54 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 1nfsA1 LYS 55 H 0.04 0.24 -0.45 -0.55 8.42 7.69 1nfsA1 LYS 55 HA 0.09 -0.02 0.39 -0.75 4.32 4.02 1nfsA1 LYS 55 HB2 0.08 0.06 -0.09 -0.04 1.87 1.87 1nfsA1 LYS 55 HB3 0.10 0.00 -0.05 -0.04 1.79 1.80 1nfsA1 LYS 55 HG2 0.03 -0.06 0.09 -0.04 1.46 1.48 1nfsA1 LYS 55 HG3 0.06 -0.00 0.09 -0.04 1.46 1.57 1nfsA1 LYS 55 HD2 0.07 -0.00 0.03 -0.04 1.69 1.75 1nfsA1 LYS 55 HD3 0.05 0.03 0.18 -0.04 1.68 1.90 1nfsA1 LYS 55 HE2 0.06 0.02 0.06 -0.04 2.99 3.09 1nfsA1 LYS 55 HE3 0.07 -0.06 0.06 -0.04 2.99 3.02 1nfsA1 LYS 56 H 0.07 0.05 0.15 -0.55 8.42 8.14 1nfsA1 LYS 56 HA 0.02 0.16 0.37 -0.75 4.32 4.12 1nfsA1 LYS 56 HB2 -0.20 -0.03 0.14 -0.04 1.87 1.74 1nfsA1 LYS 56 HB3 -0.24 -0.03 0.06 -0.04 1.79 1.54 1nfsA1 LYS 56 HG2 -0.19 -0.04 0.03 -0.04 1.46 1.22 1nfsA1 LYS 56 HG3 -0.18 -0.02 0.07 -0.04 1.46 1.29 1nfsA1 LYS 56 HD2 -2.21 -0.11 0.07 -0.04 1.69 -0.61 1nfsA1 LYS 56 HD3 -0.53 0.09 0.12 -0.04 1.68 1.32 1nfsA1 LYS 56 HE2 -0.20 0.02 0.09 -0.04 2.99 2.85 1nfsA1 LYS 56 HE3 -0.19 -0.11 0.03 -0.04 2.99 2.68 1nfsA1 ALA 57 H 0.04 0.06 -0.16 -0.55 8.40 7.80 1nfsA1 ALA 57 HA -0.08 0.15 0.88 -0.75 4.34 4.54 1nfsA1 ALA 57 HB3 0.28 0.00 -0.14 -0.04 1.41 1.51 1nfsA1 TRP 58 H -0.35 0.05 0.06 -0.55 7.97 7.18 1nfsA1 TRP 58 HA 0.07 0.03 0.28 -0.75 4.62 4.24 1nfsA1 TRP 58 HB2 0.36 0.04 -0.19 -0.04 3.23 3.39 1nfsA1 TRP 58 HB3 0.07 -0.01 0.13 -0.04 3.23 3.38 1nfsA1 TRP 58 HD1 -0.01 0.09 -0.01 -0.04 7.22 7.25 1nfsA1 TRP 58 HE1 0.08 0.09 0.00 -0.04 10.20 10.33 1nfsA1 TRP 58 HE3 0.33 -0.03 -0.33 -0.04 7.59 7.52 1nfsA1 TRP 58 HZ2 0.24 0.04 -0.47 -0.04 7.44 7.21 1nfsA1 TRP 58 HZ3 0.22 0.01 -0.22 -0.04 7.13 7.10 1nfsA1 TRP 58 HH2 0.28 0.12 -0.25 -0.04 7.19 7.30 1nfsA1 PRO 59 HA 0.06 0.10 0.40 -0.51 4.44 4.49 1nfsA1 PRO 59 HB2 0.01 -0.06 -0.03 -0.04 2.28 2.16 1nfsA1 PRO 59 HB3 0.03 0.19 -0.11 -0.04 2.02 2.08 1nfsA1 PRO 59 HG2 -0.01 -0.07 -0.03 -0.04 2.03 1.88 1nfsA1 PRO 59 HG3 -0.01 0.13 -0.07 -0.04 2.03 2.05 1nfsA1 PRO 59 HD2 -0.06 -0.10 0.00 -0.04 3.68 3.48 1nfsA1 PRO 59 HD3 0.00 0.15 -0.58 -0.04 3.65 3.19 1nfsA1 GLY 60 H -0.04 0.42 -0.14 -0.55 8.43 8.13 1nfsA1 GLY 60 HA2 -0.14 0.08 0.21 -0.51 4.01 3.65 1nfsA1 GLY 60 HA3 -0.06 -0.01 0.30 -0.51 4.01 3.73 1nfsA1 VAL 61 H -0.04 0.21 -0.16 -0.55 8.24 7.71 1nfsA1 VAL 61 HA -0.04 0.19 0.79 -0.75 4.13 4.32 1nfsA1 VAL 61 HB 0.12 0.10 0.02 -0.04 2.12 2.31 1nfsA1 VAL 61 HG13 -0.05 0.00 -0.25 -0.04 0.97 0.63 1nfsA1 VAL 61 HG23 0.25 0.04 -0.28 -0.04 0.95 0.91 1nfsA1 TRP 62 H 0.10 0.25 0.18 -0.55 7.97 7.95 1nfsA1 TRP 62 HA -0.05 0.21 0.78 -0.75 4.62 4.80 1nfsA1 TRP 62 HB2 -0.21 0.23 0.23 -0.04 3.23 3.44 1nfsA1 TRP 62 HB3 0.08 -0.06 -0.01 -0.04 3.23 3.20 1nfsA1 TRP 62 HD1 -0.17 0.10 0.08 -0.04 7.22 7.19 1nfsA1 TRP 62 HE1 -0.07 -0.01 -0.05 -0.04 10.20 10.03 1nfsA1 TRP 62 HE3 -0.04 0.09 -0.34 -0.04 7.59 7.25 1nfsA1 TRP 62 HZ2 -0.05 0.00 -0.13 -0.04 7.44 7.23 1nfsA1 TRP 62 HZ3 -0.05 -0.02 -0.38 -0.04 7.13 6.64 1nfsA1 TRP 62 HH2 -0.07 -0.02 -0.30 -0.04 7.19 6.76 1nfsA1 THR 63 H 0.14 0.69 0.43 -0.55 8.28 8.99 1nfsA1 THR 63 HA -0.19 -0.04 0.79 -0.75 4.39 4.20 1nfsA1 THR 63 HB -0.22 0.06 -0.40 -0.04 4.32 3.73 1nfsA1 THR 63 HG23 -0.03 0.14 -0.13 -0.04 1.22 1.16 1nfsA1 ASN 64 H -0.43 0.02 0.13 -0.55 8.53 7.69 1nfsA1 ASN 64 HA -0.76 0.11 0.63 -0.75 4.76 3.98 1nfsA1 ASN 64 HB2 -1.96 -0.02 0.17 -0.04 2.88 1.02 1nfsA1 ASN 64 HB3 -1.99 -0.01 0.10 -0.04 2.79 0.86 1nfsA1 ASN 64 HD21 -0.09 -0.09 -0.17 -0.04 7.03 6.64 1nfsA1 ASN 64 HD22 -0.43 0.53 -0.10 -0.04 7.74 7.70 1nfsA1 SER 65 H -0.54 0.03 0.35 -0.55 8.46 7.76 1nfsA1 SER 65 HA -0.23 0.03 0.21 -0.75 4.49 3.74 1nfsA1 SER 65 HB2 -0.13 0.02 0.15 -0.04 3.95 3.95 1nfsA1 SER 65 HB3 -0.18 -0.01 0.07 -0.04 3.93 3.77 1nfsA1 VAL 66 H -0.09 0.48 0.10 -0.55 8.24 8.18 1nfsA1 VAL 66 HA -0.05 0.19 0.78 -0.75 4.13 4.30 1nfsA1 VAL 66 HB 0.01 0.08 -0.21 -0.04 2.12 1.96 1nfsA1 VAL 66 HG13 0.12 -0.04 -0.16 -0.04 0.97 0.85 1nfsA1 VAL 66 HG23 0.15 -0.01 -0.36 -0.04 0.95 0.68 1nfsA1 CYS 67 H -0.12 0.29 0.16 -0.55 8.50 8.28 1nfsA1 CYS 67 HA -0.65 0.14 0.86 -0.75 4.58 4.18 1nfsA1 CYS 67 HB2 -0.27 -0.02 0.01 -0.04 2.97 2.66 1nfsA1 CYS 67 HB3 -0.55 0.13 0.12 -0.04 2.97 2.64 1nfsA1 GLY 68 H -1.51 0.48 0.24 -0.55 8.43 7.10 1nfsA1 GLY 68 HA2 -0.35 0.13 0.48 -0.51 4.01 3.76 1nfsA1 GLY 68 HA3 -0.26 0.00 0.30 -0.51 4.01 3.55 1nfsA1 HIS 69 H 0.13 0.20 0.09 -0.55 8.41 8.29 1nfsA1 HIS 69 HA 0.10 0.27 1.05 -0.75 4.63 5.30 1nfsA1 HIS 69 HB2 0.04 -0.05 0.18 -0.04 3.26 3.38 1nfsA1 HIS 69 HB3 0.10 0.10 0.16 -0.04 3.20 3.52 1nfsA1 HIS 69 HD2 0.42 0.18 0.02 -0.04 6.97 7.55 1nfsA1 HIS 69 HE1 -0.17 -0.02 -0.11 -0.04 7.75 7.41 1nfsA1 PRO 70 HA 0.09 -0.04 0.42 -0.51 4.44 4.40 1nfsA1 PRO 70 HB2 0.10 0.07 -0.09 -0.04 2.28 2.32 1nfsA1 PRO 70 HB3 0.06 0.00 -0.07 -0.04 2.02 1.96 1nfsA1 PRO 70 HG2 0.15 0.07 -0.08 -0.04 2.03 2.12 1nfsA1 PRO 70 HG3 0.21 -0.01 -0.14 -0.04 2.03 2.05 1nfsA1 PRO 70 HD2 0.18 0.24 -0.17 -0.04 3.68 3.89 1nfsA1 PRO 70 HD3 0.26 0.07 -0.08 -0.04 3.65 3.87 1nfsA1 GLN 71 H 0.02 0.03 0.13 -0.55 8.47 8.10 1nfsA1 GLN 71 HA -0.00 0.22 0.71 -0.75 4.36 4.53 1nfsA1 GLN 71 HB2 -0.03 0.00 -0.00 -0.04 2.15 2.09 1nfsA1 GLN 71 HB3 -0.18 -0.06 0.13 -0.04 2.02 1.86 1nfsA1 GLN 71 HG2 -0.10 0.00 0.05 -0.04 2.40 2.31 1nfsA1 GLN 71 HG3 -0.17 0.00 0.04 -0.04 2.39 2.22 1nfsA1 GLN 71 HE21 -0.18 0.58 0.15 -0.04 6.97 7.48 1nfsA1 GLN 71 HE22 -0.06 0.16 -0.36 -0.04 7.69 7.39 1nfsA1 LEU 72 H 0.78 0.12 0.07 -0.55 8.37 8.79 1nfsA1 LEU 72 HA 0.11 0.05 0.37 -0.75 4.35 4.12 1nfsA1 LEU 72 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.67 1nfsA1 LEU 72 HB3 0.05 0.02 0.02 -0.04 1.64 1.69 1nfsA1 LEU 72 HG 0.02 -0.02 0.03 -0.04 1.64 1.63 1nfsA1 LEU 72 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.81 1nfsA1 LEU 72 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 1nfsA1 GLY 73 H 0.05 0.15 0.18 -0.55 8.43 8.27 1nfsA1 GLY 73 HA2 0.03 -0.00 0.30 -0.51 4.01 3.82 1nfsA1 GLY 73 HA3 0.03 0.09 0.40 -0.51 4.01 4.02 1nfsA1 GLU 74 H 0.04 0.45 -0.22 -0.55 8.60 8.32 1nfsA1 GLU 74 HA -0.00 0.11 0.83 -0.75 4.29 4.47 1nfsA1 GLU 74 HB2 0.01 0.04 -0.15 -0.04 2.09 1.95 1nfsA1 GLU 74 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 1nfsA1 GLU 74 HG2 -0.05 0.19 -0.18 -0.04 2.34 2.26 1nfsA1 GLU 74 HG3 -0.03 -0.03 -0.03 -0.04 2.34 2.20 1nfsA1 SER 75 H -0.02 0.12 0.14 -0.55 8.46 8.14 1nfsA1 SER 75 HA -0.00 0.20 0.62 -0.75 4.49 4.55 1nfsA1 SER 75 HB2 -0.03 -0.01 0.14 -0.04 3.95 4.01 1nfsA1 SER 75 HB3 -0.02 0.13 0.12 -0.04 3.93 4.13 1nfsA1 ASN 76 H -0.02 0.22 0.16 -0.55 8.53 8.34 1nfsA1 ASN 76 HA -0.13 0.14 0.36 -0.75 4.76 4.37 1nfsA1 ASN 76 HB2 0.04 -0.05 0.12 -0.04 2.88 2.95 1nfsA1 ASN 76 HB3 -0.17 0.06 -0.06 -0.04 2.79 2.58 1nfsA1 ASN 76 HD21 0.18 0.09 0.06 -0.04 7.03 7.33 1nfsA1 ASN 76 HD22 0.35 -0.04 0.04 -0.04 7.74 8.06 1nfsA1 GLU 77 H -0.21 0.09 -0.16 -0.55 8.60 7.78 1nfsA1 GLU 77 HA -0.53 0.12 0.33 -0.75 4.29 3.46 1nfsA1 GLU 77 HB2 -0.12 -0.06 0.04 -0.04 2.09 1.91 1nfsA1 GLU 77 HB3 -0.14 0.08 0.00 -0.04 1.99 1.90 1nfsA1 GLU 77 HG2 -0.03 0.11 0.01 -0.04 2.34 2.39 1nfsA1 GLU 77 HG3 -0.21 0.07 -0.04 -0.04 2.34 2.12 1nfsA1 ASP 78 H -0.15 0.07 -0.32 -0.55 8.40 7.44 1nfsA1 ASP 78 HA -0.12 0.10 0.47 -0.75 4.63 4.33 1nfsA1 ASP 78 HB2 -0.08 0.03 0.09 -0.04 2.71 2.71 1nfsA1 ASP 78 HB3 -0.07 0.04 -0.03 -0.04 2.70 2.60 1nfsA1 ALA 79 H -0.23 0.52 -0.22 -0.55 8.40 7.92 1nfsA1 ALA 79 HA -0.13 0.02 0.40 -0.75 4.34 3.88 1nfsA1 ALA 79 HB3 -0.19 0.03 -0.06 -0.04 1.41 1.15 1nfsA1 VAL 80 H -0.67 0.43 -0.39 -0.55 8.24 7.06 1nfsA1 VAL 80 HA -0.89 0.02 0.15 -0.75 4.13 2.66 1nfsA1 VAL 80 HB -0.40 0.16 0.05 -0.04 2.12 1.88 1nfsA1 VAL 80 HG13 -0.03 -0.01 -0.28 -0.04 0.97 0.60 1nfsA1 VAL 80 HG23 -0.77 0.05 -0.14 -0.04 0.95 0.05 1nfsA1 ILE 81 H -0.21 0.39 -0.23 -0.55 8.25 7.64 1nfsA1 ILE 81 HA -0.04 0.04 0.34 -0.75 4.18 3.78 1nfsA1 ILE 81 HB -0.08 0.03 0.17 -0.04 1.89 1.97 1nfsA1 ILE 81 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.39 1nfsA1 ILE 81 HG13 -0.10 0.06 0.05 -0.04 1.21 1.17 1nfsA1 ILE 81 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1nfsA1 ILE 81 HD13 -0.06 -0.04 -0.11 -0.04 0.88 0.63 1nfsA1 ARG 82 H -0.08 0.67 -0.13 -0.55 8.46 8.36 1nfsA1 ARG 82 HA 0.02 0.02 0.47 -0.75 4.34 4.09 1nfsA1 ARG 82 HB2 -0.03 -0.03 0.07 -0.04 1.90 1.87 1nfsA1 ARG 82 HB3 -0.04 0.10 0.15 -0.04 1.80 1.97 1nfsA1 ARG 82 HG2 0.00 0.01 -0.30 -0.04 1.67 1.34 1nfsA1 ARG 82 HG3 -0.00 -0.03 -0.02 -0.04 1.67 1.57 1nfsA1 ARG 82 HD2 -0.06 0.00 -0.04 -0.04 3.22 3.08 1nfsA1 ARG 82 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1nfsA1 ARG 83 H 0.05 0.68 -0.18 -0.55 8.46 8.45 1nfsA1 ARG 83 HA 0.18 0.02 0.45 -0.75 4.34 4.23 1nfsA1 ARG 83 HB2 0.48 0.11 -0.04 -0.04 1.90 2.41 1nfsA1 ARG 83 HB3 0.24 -0.01 -0.08 -0.04 1.80 1.90 1nfsA1 ARG 83 HG2 0.27 0.08 -0.04 -0.04 1.67 1.94 1nfsA1 ARG 83 HG3 0.26 -0.05 -0.08 -0.04 1.67 1.76 1nfsA1 ARG 83 HD2 0.09 -0.02 -0.10 -0.04 3.22 3.15 1nfsA1 ARG 83 HD3 0.03 -0.00 -0.04 -0.04 3.22 3.17 1nfsA1 CYS 84 H 0.06 0.61 -0.29 -0.55 8.50 8.34 1nfsA1 CYS 84 HA 0.06 -0.02 0.41 -0.75 4.58 4.28 1nfsA1 CYS 84 HB2 0.03 0.10 0.09 -0.04 2.97 3.15 1nfsA1 CYS 84 HB3 0.04 0.02 -0.12 -0.04 2.97 2.87 1nfsA1 ARG 85 H 0.05 0.51 -0.20 -0.55 8.46 8.27 1nfsA1 ARG 85 HA 0.03 -0.04 0.36 -0.75 4.34 3.94 1nfsA1 ARG 85 HB2 0.06 0.10 0.15 -0.04 1.90 2.17 1nfsA1 ARG 85 HB3 0.05 -0.06 -0.05 -0.04 1.80 1.70 1nfsA1 ARG 85 HG2 0.03 -0.06 -0.15 -0.04 1.67 1.44 1nfsA1 ARG 85 HG3 0.03 0.19 0.06 -0.04 1.67 1.91 1nfsA1 ARG 85 HD2 0.02 -0.00 -0.09 -0.04 3.22 3.11 1nfsA1 ARG 85 HD3 0.03 -0.04 -0.05 -0.04 3.22 3.12 1nfsA1 TYR 86 H 0.18 0.53 -0.18 -0.55 8.29 8.26 1nfsA1 TYR 86 HA 0.01 0.04 0.31 -0.75 4.56 4.17 1nfsA1 TYR 86 HB2 0.02 0.04 0.10 -0.04 3.06 3.18 1nfsA1 TYR 86 HB3 0.03 -0.00 0.15 -0.04 2.98 3.11 1nfsA1 TYR 86 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 1nfsA1 TYR 86 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 1nfsA1 GLU 87 H 0.09 0.60 -0.06 -0.55 8.60 8.69 1nfsA1 GLU 87 HA -0.17 0.06 0.62 -0.75 4.29 4.06 1nfsA1 GLU 87 HB2 0.02 0.06 0.08 -0.04 2.09 2.21 1nfsA1 GLU 87 HB3 -0.01 -0.07 0.08 -0.04 1.99 1.95 1nfsA1 GLU 87 HG2 0.24 -0.06 -0.00 -0.04 2.34 2.48 1nfsA1 GLU 87 HG3 0.20 0.15 0.14 -0.04 2.34 2.79 1nfsA1 LEU 88 H -0.02 0.33 -0.07 -0.55 8.37 8.07 1nfsA1 LEU 88 HA -0.09 0.05 0.77 -0.75 4.35 4.33 1nfsA1 LEU 88 HB2 -0.03 0.16 0.06 -0.04 1.64 1.78 1nfsA1 LEU 88 HB3 -0.09 -0.10 0.04 -0.04 1.64 1.45 1nfsA1 LEU 88 HG -0.07 -0.02 -0.23 -0.04 1.64 1.28 1nfsA1 LEU 88 HD13 -0.12 0.02 -0.11 -0.04 0.93 0.67 1nfsA1 LEU 88 HD23 -0.18 0.02 -0.10 -0.04 0.89 0.59 1nfsA1 GLY 89 H -0.04 0.26 -0.15 -0.55 8.43 7.96 1nfsA1 GLY 89 HA2 -0.01 0.18 0.43 -0.51 4.01 4.11 1nfsA1 GLY 89 HA3 -0.02 0.02 0.40 -0.51 4.01 3.90 1nfsA1 VAL 90 H 0.01 0.31 -0.39 -0.55 8.24 7.62 1nfsA1 VAL 90 HA 0.03 0.23 0.88 -0.75 4.13 4.53 1nfsA1 VAL 90 HB 0.04 0.07 -0.22 -0.04 2.12 1.97 1nfsA1 VAL 90 HG13 0.04 -0.00 -0.24 -0.04 0.97 0.73 1nfsA1 VAL 90 HG23 0.10 0.08 -0.11 -0.04 0.95 0.98 1nfsA1 GLU 91 H 0.04 0.12 0.09 -0.55 8.60 8.30 1nfsA1 GLU 91 HA 0.03 0.14 0.62 -0.75 4.29 4.32 1nfsA1 GLU 91 HB2 0.03 -0.07 -0.02 -0.04 2.09 2.00 1nfsA1 GLU 91 HB3 0.03 0.06 -0.00 -0.04 1.99 2.04 1nfsA1 GLU 91 HG2 0.02 0.03 -0.08 -0.04 2.34 2.27 1nfsA1 GLU 91 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 1nfsA1 ILE 92 H 0.04 0.25 0.16 -0.55 8.25 8.14 1nfsA1 ILE 92 HA 0.08 0.16 1.03 -0.75 4.18 4.70 1nfsA1 ILE 92 HB 0.09 0.01 -0.03 -0.04 1.89 1.92 1nfsA1 ILE 92 HG12 0.02 -0.08 -0.08 -0.04 1.49 1.31 1nfsA1 ILE 92 HG13 0.03 0.15 -0.33 -0.04 1.21 1.02 1nfsA1 ILE 92 HG23 0.08 -0.02 -0.46 -0.04 0.93 0.49 1nfsA1 ILE 92 HD13 0.02 -0.02 -0.21 -0.04 0.88 0.63 1nfsA1 THR 93 H 0.10 0.52 0.25 -0.55 8.28 8.60 1nfsA1 THR 93 HA 0.05 0.09 0.59 -0.75 4.39 4.37 1nfsA1 THR 93 HB 0.08 0.08 0.12 -0.04 4.32 4.56 1nfsA1 THR 93 HG23 0.08 0.03 0.00 -0.04 1.22 1.29 1nfsA1 PRO 94 HA 0.02 0.07 0.43 -0.51 4.44 4.44 1nfsA1 PRO 94 HB2 0.05 0.02 0.08 -0.04 2.28 2.39 1nfsA1 PRO 94 HB3 0.02 0.00 0.08 -0.04 2.02 2.09 1nfsA1 PRO 94 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1nfsA1 PRO 94 HG3 0.02 0.03 0.09 -0.04 2.03 2.14 1nfsA1 PRO 94 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 1nfsA1 PRO 94 HD3 0.04 0.12 0.22 -0.04 3.65 3.99 1nfsA1 PRO 95 HA 0.13 0.19 0.44 -0.51 4.44 4.70 1nfsA1 PRO 95 HB2 -0.14 -0.10 -0.01 -0.04 2.28 1.98 1nfsA1 PRO 95 HB3 -0.01 -0.01 -0.04 -0.04 2.02 1.93 1nfsA1 PRO 95 HG2 -0.21 0.04 0.11 -0.04 2.03 1.93 1nfsA1 PRO 95 HG3 -0.05 0.06 -0.00 -0.04 2.03 2.00 1nfsA1 PRO 95 HD2 -0.05 -0.03 0.17 -0.04 3.68 3.73 1nfsA1 PRO 95 HD3 -0.02 0.19 0.18 -0.04 3.65 3.96 1nfsA1 GLU 96 H 0.24 0.86 0.47 -0.55 8.60 9.64 1nfsA1 GLU 96 HA 0.20 0.12 0.94 -0.75 4.29 4.79 1nfsA1 GLU 96 HB2 0.16 0.01 0.07 -0.04 2.09 2.29 1nfsA1 GLU 96 HB3 0.30 0.06 0.12 -0.04 1.99 2.43 1nfsA1 GLU 96 HG2 0.21 -0.06 -0.38 -0.04 2.34 2.07 1nfsA1 GLU 96 HG3 0.12 -0.00 -0.05 -0.04 2.34 2.37 1nfsA1 SER 97 H 0.13 0.13 0.16 -0.55 8.46 8.34 1nfsA1 SER 97 HA -0.22 0.11 0.54 -0.75 4.49 4.16 1nfsA1 SER 97 HB2 0.03 -0.00 0.10 -0.04 3.95 4.04 1nfsA1 SER 97 HB3 0.03 0.01 0.16 -0.04 3.93 4.09 1nfsA1 ILE 98 H -0.18 0.60 0.36 -0.55 8.25 8.49 1nfsA1 ILE 98 HA -0.03 0.32 1.20 -0.75 4.18 4.90 1nfsA1 ILE 98 HB -0.11 0.01 0.06 -0.04 1.89 1.82 1nfsA1 ILE 98 HG12 -0.07 -0.03 -0.40 -0.04 1.49 0.95 1nfsA1 ILE 98 HG13 -0.06 0.00 -0.41 -0.04 1.21 0.71 1nfsA1 ILE 98 HG23 -0.02 0.02 -0.29 -0.04 0.93 0.59 1nfsA1 ILE 98 HD13 -0.43 0.00 -0.17 -0.04 0.88 0.24 1nfsA1 TYR 99 H -0.08 0.28 0.13 -0.55 8.29 8.08 1nfsA1 TYR 99 HA -0.06 0.13 0.66 -0.75 4.56 4.53 1nfsA1 TYR 99 HB2 -0.14 0.11 -0.24 -0.04 3.06 2.75 1nfsA1 TYR 99 HB3 -0.09 -0.03 0.21 -0.04 2.98 3.03 1nfsA1 TYR 99 HD2 -0.10 -0.05 -0.03 -0.04 7.15 6.92 1nfsA1 TYR 99 HE2 -0.01 0.10 -0.10 -0.04 6.85 6.81 1nfsA1 PRO 100 HA -0.07 0.06 0.47 -0.51 4.44 4.39 1nfsA1 PRO 100 HB2 0.03 0.08 0.01 -0.04 2.28 2.36 1nfsA1 PRO 100 HB3 -0.03 0.01 0.10 -0.04 2.02 2.06 1nfsA1 PRO 100 HG2 0.06 0.05 0.03 -0.04 2.03 2.13 1nfsA1 PRO 100 HG3 0.02 0.08 0.01 -0.04 2.03 2.09 1nfsA1 PRO 100 HD2 0.10 0.14 0.08 -0.04 3.68 3.95 1nfsA1 PRO 100 HD3 0.00 0.14 -0.15 -0.04 3.65 3.60 1nfsA1 ASP 101 H 0.26 0.07 -0.22 -0.55 8.40 7.97 1nfsA1 ASP 101 HA 0.04 0.33 0.96 -0.75 4.63 5.21 1nfsA1 ASP 101 HB2 0.08 0.03 0.15 -0.04 2.71 2.93 1nfsA1 ASP 101 HB3 0.07 0.01 -0.03 -0.04 2.70 2.71 1nfsA1 PHE 102 H -0.10 0.20 -0.37 -0.55 8.34 7.53 1nfsA1 PHE 102 HA -0.44 0.03 0.53 -0.75 4.62 3.99 1nfsA1 PHE 102 HB2 -1.96 -0.10 0.08 -0.04 3.15 1.12 1nfsA1 PHE 102 HB3 -0.46 0.27 0.07 -0.04 3.06 2.91 1nfsA1 PHE 102 HD2 -0.24 0.13 -0.06 -0.04 7.28 7.07 1nfsA1 PHE 102 HE2 -0.11 -0.03 -0.14 -0.04 7.38 7.05 1nfsA1 PHE 102 HZ -0.33 -0.09 -0.11 -0.04 7.32 6.76 1nfsA1 ARG 103 H -0.49 0.28 0.27 -0.55 8.46 7.97 1nfsA1 ARG 103 HA -0.39 0.14 0.73 -0.75 4.34 4.07 1nfsA1 ARG 103 HB2 -0.14 0.02 -0.05 -0.04 1.90 1.68 1nfsA1 ARG 103 HB3 -0.14 -0.04 0.05 -0.04 1.80 1.64 1nfsA1 ARG 103 HG2 -0.23 0.32 0.22 -0.04 1.67 1.95 1nfsA1 ARG 103 HG3 -0.13 -0.08 -0.00 -0.04 1.67 1.42 1nfsA1 ARG 103 HD2 -0.08 -0.02 -0.09 -0.04 3.22 2.99 1nfsA1 ARG 103 HD3 -0.10 -0.05 -0.20 -0.04 3.22 2.84 1nfsA1 TYR 104 H -0.36 0.62 0.32 -0.55 8.29 8.31 1nfsA1 TYR 104 HA -0.16 0.09 0.61 -0.75 4.56 4.35 1nfsA1 TYR 104 HB2 -0.02 0.03 0.03 -0.04 3.06 3.05 1nfsA1 TYR 104 HB3 -0.56 0.04 -0.39 -0.04 2.98 2.02 1nfsA1 TYR 104 HD2 -0.26 0.04 -0.35 -0.04 7.15 6.54 1nfsA1 TYR 104 HE2 -0.07 0.01 -0.20 -0.04 6.85 6.55 1nfsA1 ARG 105 H 0.08 0.28 0.20 -0.55 8.46 8.47 1nfsA1 ARG 105 HA -0.26 0.38 0.97 -0.75 4.34 4.68 1nfsA1 ARG 105 HB2 -0.08 -0.02 0.00 -0.04 1.90 1.76 1nfsA1 ARG 105 HB3 0.01 -0.05 0.10 -0.04 1.80 1.82 1nfsA1 ARG 105 HG2 0.07 -0.02 -0.20 -0.04 1.67 1.48 1nfsA1 ARG 105 HG3 -0.00 0.09 0.02 -0.04 1.67 1.73 1nfsA1 ARG 105 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1nfsA1 ARG 105 HD3 0.03 -0.04 -0.06 -0.04 3.22 3.11 1nfsA1 ALA 106 H 0.21 0.71 0.37 -0.55 8.40 9.15 1nfsA1 ALA 106 HA 0.31 0.13 0.66 -0.75 4.34 4.69 1nfsA1 ALA 106 HB3 0.55 0.01 -0.04 -0.04 1.41 1.89 1nfsA1 THR 107 H 0.35 0.21 0.18 -0.55 8.28 8.47 1nfsA1 THR 107 HA 0.08 0.23 0.86 -0.75 4.39 4.82 1nfsA1 THR 107 HB 0.09 -0.02 0.06 -0.04 4.32 4.42 1nfsA1 THR 107 HG23 -0.02 0.06 -0.15 -0.04 1.22 1.07 1nfsA1 ASP 108 H -0.51 0.63 0.21 -0.55 8.40 8.19 1nfsA1 ASP 108 HA -0.57 0.19 0.63 -0.75 4.63 4.12 1nfsA1 ASP 108 HB2 -1.98 0.03 0.20 -0.04 2.71 0.92 1nfsA1 ASP 108 HB3 -2.44 0.14 0.15 -0.04 2.70 0.50 1nfsA1 PRO 109 HA -0.06 0.10 0.26 -0.51 4.44 4.23 1nfsA1 PRO 109 HB2 -0.07 0.04 0.01 -0.04 2.28 2.22 1nfsA1 PRO 109 HB3 -0.03 0.04 0.12 -0.04 2.02 2.10 1nfsA1 PRO 109 HG2 -0.02 0.11 0.07 -0.04 2.03 2.15 1nfsA1 PRO 109 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 1nfsA1 PRO 109 HD2 -0.28 0.10 0.19 -0.04 3.68 3.64 1nfsA1 PRO 109 HD3 -0.30 0.11 0.25 -0.04 3.65 3.67 1nfsA1 SER 110 H -0.21 -0.00 -0.40 -0.55 8.46 7.29 1nfsA1 SER 110 HA -0.07 0.27 0.89 -0.75 4.49 4.82 1nfsA1 SER 110 HB2 -0.06 0.03 0.11 -0.04 3.95 3.98 1nfsA1 SER 110 HB3 -0.10 -0.00 0.02 -0.04 3.93 3.81 1nfsA1 GLY 111 H -0.15 0.57 -0.21 -0.55 8.43 8.09 1nfsA1 GLY 111 HA2 -0.07 0.04 0.25 -0.51 4.01 3.73 1nfsA1 GLY 111 HA3 -0.06 0.15 0.73 -0.51 4.01 4.31 1nfsA1 ILE 112 H -0.23 -0.05 -0.09 -0.55 8.25 7.33 1nfsA1 ILE 112 HA -0.08 0.19 0.46 -0.75 4.18 3.99 1nfsA1 ILE 112 HB -0.28 -0.18 0.13 -0.04 1.89 1.51 1nfsA1 ILE 112 HG12 -0.13 -0.10 -0.11 -0.04 1.49 1.11 1nfsA1 ILE 112 HG13 -0.11 0.31 -0.00 -0.04 1.21 1.36 1nfsA1 ILE 112 HG23 -0.05 0.02 -0.35 -0.04 0.93 0.51 1nfsA1 ILE 112 HD13 -0.07 0.02 -0.23 -0.04 0.88 0.56 1nfsA1 VAL 113 H 0.01 0.66 0.32 -0.55 8.24 8.68 1nfsA1 VAL 113 HA 0.14 0.25 1.01 -0.75 4.13 4.78 1nfsA1 VAL 113 HB 0.05 -0.17 0.07 -0.04 2.12 2.04 1nfsA1 VAL 113 HG13 0.09 -0.01 -0.27 -0.04 0.97 0.75 1nfsA1 VAL 113 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 1nfsA1 GLU 114 H 0.52 0.52 0.32 -0.55 8.60 9.42 1nfsA1 GLU 114 HA 0.29 0.19 0.77 -0.75 4.29 4.78 1nfsA1 GLU 114 HB2 0.41 -0.05 0.05 -0.04 2.09 2.46 1nfsA1 GLU 114 HB3 -0.12 0.01 -0.13 -0.04 1.99 1.71 1nfsA1 GLU 114 HG2 0.54 0.02 -0.19 -0.04 2.34 2.67 1nfsA1 GLU 114 HG3 0.04 -0.04 -0.12 -0.04 2.34 2.19 1nfsA1 ASN 115 H -0.08 0.26 -0.10 -0.55 8.53 8.06 1nfsA1 ASN 115 HA -0.31 0.20 0.87 -0.75 4.76 4.76 1nfsA1 ASN 115 HB2 -0.04 0.02 -0.27 -0.04 2.88 2.56 1nfsA1 ASN 115 HB3 -0.03 0.08 -0.27 -0.04 2.79 2.52 1nfsA1 ASN 115 HD21 -0.03 -0.08 -0.02 -0.04 7.03 6.85 1nfsA1 ASN 115 HD22 -0.02 0.31 -0.03 -0.04 7.74 7.96 1nfsA1 GLU 116 H -0.61 0.66 0.26 -0.55 8.60 8.36 1nfsA1 GLU 116 HA -0.40 0.30 1.18 -0.75 4.29 4.61 1nfsA1 GLU 116 HB2 -0.43 -0.09 -0.15 -0.04 2.09 1.37 1nfsA1 GLU 116 HB3 -0.26 0.12 -0.25 -0.04 1.99 1.56 1nfsA1 GLU 116 HG2 -0.80 0.14 -0.28 -0.04 2.34 1.36 1nfsA1 GLU 116 HG3 -0.58 -0.25 -0.65 -0.04 2.34 0.82 1nfsA1 VAL 117 H -0.15 0.52 0.31 -0.55 8.24 8.36 1nfsA1 VAL 117 HA -0.13 0.09 0.88 -0.75 4.13 4.21 1nfsA1 VAL 117 HB -0.04 -0.03 0.20 -0.04 2.12 2.21 1nfsA1 VAL 117 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 1nfsA1 VAL 117 HG23 -0.06 -0.00 -0.01 -0.04 0.95 0.83 1nfsA1 CYS 118 H -0.10 0.84 0.15 -0.55 8.50 8.84 1nfsA1 CYS 118 HA 0.05 0.37 0.84 -0.75 4.58 5.08 1nfsA1 CYS 118 HB2 0.00 -0.06 -0.49 -0.04 2.97 2.39 1nfsA1 CYS 118 HB3 0.12 -0.04 -0.18 -0.04 2.97 2.82 1nfsA1 PRO 119 HA -0.00 0.12 0.57 -0.51 4.44 4.61 1nfsA1 PRO 119 HB2 -0.09 -0.08 -0.01 -0.04 2.28 2.06 1nfsA1 PRO 119 HB3 0.01 0.11 0.23 -0.04 2.02 2.33 1nfsA1 PRO 119 HG2 0.37 -0.05 0.18 -0.04 2.03 2.49 1nfsA1 PRO 119 HG3 0.17 -0.01 0.13 -0.04 2.03 2.28 1nfsA1 PRO 119 HD2 0.14 0.70 0.40 -0.04 3.68 4.87 1nfsA1 PRO 119 HD3 0.07 0.06 -0.01 -0.04 3.65 3.73 1nfsA1 VAL 120 H -0.13 0.37 0.26 -0.55 8.24 8.19 1nfsA1 VAL 120 HA 0.18 0.30 0.99 -0.75 4.13 4.85 1nfsA1 VAL 120 HB 0.02 -0.20 0.13 -0.04 2.12 2.03 1nfsA1 VAL 120 HG13 0.17 0.01 -0.13 -0.04 0.97 0.97 1nfsA1 VAL 120 HG23 -0.07 0.04 0.03 -0.04 0.95 0.91 1nfsA1 PHE 121 H 0.42 0.79 0.49 -0.55 8.34 9.49 1nfsA1 PHE 121 HA 0.09 0.16 1.06 -0.75 4.62 5.19 1nfsA1 PHE 121 HB2 0.12 -0.03 -0.04 -0.04 3.15 3.16 1nfsA1 PHE 121 HB3 0.08 0.03 0.01 -0.04 3.06 3.13 1nfsA1 PHE 121 HD2 0.12 0.11 -0.35 -0.04 7.28 7.12 1nfsA1 PHE 121 HE2 0.08 0.05 -0.17 -0.04 7.38 7.31 1nfsA1 PHE 121 HZ 0.05 -0.02 -0.10 -0.04 7.32 7.20 1nfsA1 ALA 122 H 0.22 0.68 0.40 -0.55 8.40 9.16 1nfsA1 ALA 122 HA 0.10 0.24 0.94 -0.75 4.34 4.88 1nfsA1 ALA 122 HB3 -0.49 0.01 0.03 -0.04 1.41 0.92 1nfsA1 ALA 123 H 0.05 0.59 0.39 -0.55 8.40 8.89 1nfsA1 ALA 123 HA 0.28 0.13 0.45 -0.75 4.34 4.45 1nfsA1 ALA 123 HB3 0.13 0.01 -0.10 -0.04 1.41 1.41 1nfsA1 ARG 124 H 0.24 0.15 0.17 -0.55 8.46 8.47 1nfsA1 ARG 124 HA 0.32 0.30 1.06 -0.75 4.34 5.27 1nfsA1 ARG 124 HB2 0.17 -0.09 0.07 -0.04 1.90 2.01 1nfsA1 ARG 124 HB3 0.18 0.11 -0.01 -0.04 1.80 2.03 1nfsA1 ARG 124 HG2 0.49 -0.10 -0.19 -0.04 1.67 1.83 1nfsA1 ARG 124 HG3 0.17 -0.00 -0.04 -0.04 1.67 1.75 1nfsA1 ARG 124 HD2 0.19 -0.02 -0.27 -0.04 3.22 3.07 1nfsA1 ARG 124 HD3 0.39 -0.01 -0.12 -0.04 3.22 3.43 1nfsA1 THR 125 H 0.24 0.46 0.28 -0.55 8.28 8.71 1nfsA1 THR 125 HA 0.13 0.24 0.77 -0.75 4.39 4.78 1nfsA1 THR 125 HB 0.16 0.11 0.12 -0.04 4.32 4.67 1nfsA1 THR 125 HG23 0.29 0.00 -0.08 -0.04 1.22 1.40 1nfsA1 THR 126 H 0.07 0.59 0.16 -0.55 8.28 8.56 1nfsA1 THR 126 HA 0.04 0.18 0.88 -0.75 4.39 4.74 1nfsA1 THR 126 HB 0.03 -0.01 0.08 -0.04 4.32 4.38 1nfsA1 THR 126 HG23 0.05 0.01 -0.29 -0.04 1.22 0.96 1nfsA1 SER 127 H 0.06 0.24 0.14 -0.55 8.46 8.35 1nfsA1 SER 127 HA 0.02 0.13 0.65 -0.75 4.49 4.55 1nfsA1 SER 127 HB2 0.03 0.02 0.17 -0.04 3.95 4.12 1nfsA1 SER 127 HB3 0.03 0.01 -0.17 -0.04 3.93 3.76 1nfsA1 ALA 128 H 0.03 0.11 0.13 -0.55 8.40 8.12 1nfsA1 ALA 128 HA 0.06 0.01 0.46 -0.75 4.34 4.11 1nfsA1 ALA 128 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1nfsA1 LEU 129 H 0.13 0.01 0.14 -0.55 8.37 8.10 1nfsA1 LEU 129 HA 0.02 0.23 0.54 -0.75 4.35 4.39 1nfsA1 LEU 129 HB2 -0.03 -0.08 0.03 -0.04 1.64 1.51 1nfsA1 LEU 129 HB3 -0.16 0.05 -0.02 -0.04 1.64 1.47 1nfsA1 LEU 129 HG 0.35 -0.09 0.03 -0.04 1.64 1.89 1nfsA1 LEU 129 HD13 -0.51 -0.01 -0.06 -0.04 0.93 0.30 1nfsA1 LEU 129 HD23 0.01 0.02 -0.08 -0.04 0.89 0.79 1nfsA1 GLN 130 H -0.02 0.80 0.05 -0.55 8.47 8.75 1nfsA1 GLN 130 HA 0.00 0.01 0.50 -0.75 4.36 4.12 1nfsA1 GLN 130 HB2 0.01 0.03 -0.04 -0.04 2.15 2.11 1nfsA1 GLN 130 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1nfsA1 GLN 130 HG2 -0.02 0.02 -0.15 -0.04 2.40 2.21 1nfsA1 GLN 130 HG3 -0.00 -0.04 -0.00 -0.04 2.39 2.31 1nfsA1 GLN 130 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.88 1nfsA1 GLN 130 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.66 1nfsA1 ILE 131 H -0.01 0.08 -0.04 -0.55 8.25 7.74 1nfsA1 ILE 131 HA -0.08 0.09 0.21 -0.75 4.18 3.64 1nfsA1 ILE 131 HB 0.02 -0.03 0.04 -0.04 1.89 1.88 1nfsA1 ILE 131 HG12 -0.03 -0.05 -0.07 -0.04 1.49 1.30 1nfsA1 ILE 131 HG13 0.14 0.00 -0.08 -0.04 1.21 1.23 1nfsA1 ILE 131 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.63 1nfsA1 ILE 131 HD13 -0.40 0.01 -0.11 -0.04 0.88 0.34 1nfsA1 ASN 132 H -0.09 0.64 0.33 -0.55 8.53 8.86 1nfsA1 ASN 132 HA -0.10 0.11 0.96 -0.75 4.76 4.97 1nfsA1 ASN 132 HB2 -0.22 0.19 0.15 -0.04 2.88 2.95 1nfsA1 ASN 132 HB3 -0.18 0.06 0.48 -0.04 2.79 3.11 1nfsA1 ASN 132 HD21 -0.63 -0.10 0.04 -0.04 7.03 6.30 1nfsA1 ASN 132 HD22 -0.94 0.59 0.18 -0.04 7.74 7.54 1nfsA1 ASP 133 H -0.04 0.24 0.08 -0.55 8.40 8.13 1nfsA1 ASP 133 HA -0.03 0.41 0.35 -0.75 4.63 4.61 1nfsA1 ASP 133 HB2 -0.02 0.01 0.18 -0.04 2.71 2.85 1nfsA1 ASP 133 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 1nfsA1 ASP 134 H -0.06 0.06 -0.49 -0.55 8.40 7.36 1nfsA1 ASP 134 HA -0.01 0.12 0.72 -0.75 4.63 4.71 1nfsA1 ASP 134 HB2 -0.04 0.02 0.01 -0.04 2.71 2.66 1nfsA1 ASP 134 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 1nfsA1 GLU 135 H -0.05 0.53 0.03 -0.55 8.60 8.57 1nfsA1 GLU 135 HA 0.02 0.16 0.98 -0.75 4.29 4.70 1nfsA1 GLU 135 HB2 -0.05 0.16 0.26 -0.04 2.09 2.42 1nfsA1 GLU 135 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 1nfsA1 GLU 135 HG2 -0.01 -0.11 -0.16 -0.04 2.34 2.01 1nfsA1 GLU 135 HG3 0.03 0.02 -0.01 -0.04 2.34 2.35 1nfsA1 VAL 136 H -0.05 0.52 0.28 -0.55 8.24 8.45 1nfsA1 VAL 136 HA -0.08 0.24 0.92 -0.75 4.13 4.46 1nfsA1 VAL 136 HB -0.05 -0.02 0.10 -0.04 2.12 2.11 1nfsA1 VAL 136 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.75 1nfsA1 VAL 136 HG23 -0.07 -0.00 -0.13 -0.04 0.95 0.71 1nfsA1 MET 137 H -0.14 0.79 0.20 -0.55 8.47 8.78 1nfsA1 MET 137 HA -0.04 0.18 0.89 -0.75 4.52 4.79 1nfsA1 MET 137 HB2 -0.07 -0.03 0.10 -0.04 2.15 2.11 1nfsA1 MET 137 HB3 -0.08 -0.16 -0.02 -0.04 2.03 1.74 1nfsA1 MET 137 HG2 -0.21 0.25 -0.38 -0.04 2.63 2.25 1nfsA1 MET 137 HG3 -0.24 -0.03 -0.27 -0.04 2.56 1.99 1nfsA1 MET 137 HE3 -0.07 -0.01 -0.01 -0.04 2.10 1.97 1nfsA1 ASP 138 H -0.13 0.32 0.17 -0.55 8.40 8.21 1nfsA1 ASP 138 HA 0.01 0.07 0.46 -0.75 4.63 4.42 1nfsA1 ASP 138 HB2 -0.09 0.18 -0.27 -0.04 2.71 2.49 1nfsA1 ASP 138 HB3 -0.37 -0.05 -0.16 -0.04 2.70 2.08 1nfsA1 TYR 139 H -0.09 0.34 0.23 -0.55 8.29 8.21 1nfsA1 TYR 139 HA 0.22 0.18 0.67 -0.75 4.56 4.87 1nfsA1 TYR 139 HB2 -0.18 0.12 0.11 -0.04 3.06 3.07 1nfsA1 TYR 139 HB3 -0.09 0.02 -0.14 -0.04 2.98 2.72 1nfsA1 TYR 139 HD2 -0.22 -0.03 -0.28 -0.04 7.15 6.58 1nfsA1 TYR 139 HE2 0.16 -0.01 -0.09 -0.04 6.85 6.87 1nfsA1 GLN 140 H 0.14 0.66 0.29 -0.55 8.47 9.02 1nfsA1 GLN 140 HA -0.03 0.07 0.76 -0.75 4.36 4.40 1nfsA1 GLN 140 HB2 -0.08 0.02 -0.31 -0.04 2.15 1.74 1nfsA1 GLN 140 HB3 -0.10 -0.04 0.02 -0.04 2.02 1.86 1nfsA1 GLN 140 HG2 -0.21 -0.01 -0.09 -0.04 2.40 2.05 1nfsA1 GLN 140 HG3 -0.07 -0.01 -0.21 -0.04 2.39 2.06 1nfsA1 GLN 140 HE21 0.00 -0.02 0.05 -0.04 6.97 6.96 1nfsA1 GLN 140 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.63 1nfsA1 TRP 141 H 0.27 0.16 0.14 -0.55 7.97 7.99 1nfsA1 TRP 141 HA 0.06 0.22 0.91 -0.75 4.62 5.05 1nfsA1 TRP 141 HB2 0.07 -0.01 0.16 -0.04 3.23 3.42 1nfsA1 TRP 141 HB3 0.06 -0.02 -0.03 -0.04 3.23 3.20 1nfsA1 TRP 141 HD1 0.25 0.02 -0.01 -0.04 7.22 7.44 1nfsA1 TRP 141 HE1 0.11 0.00 -0.04 -0.04 10.20 10.24 1nfsA1 TRP 141 HE3 0.04 0.01 -0.41 -0.04 7.59 7.20 1nfsA1 TRP 141 HZ2 -0.02 0.03 -0.06 -0.04 7.44 7.35 1nfsA1 TRP 141 HZ3 0.03 0.05 -0.16 -0.04 7.13 7.02 1nfsA1 TRP 141 HH2 0.02 0.01 -0.18 -0.04 7.19 7.00 1nfsA1 CYS 142 H 0.20 0.78 0.31 -0.55 8.50 9.25 1nfsA1 CYS 142 HA 0.09 0.20 0.95 -0.75 4.58 5.07 1nfsA1 CYS 142 HB2 -0.01 0.03 -0.11 -0.04 2.97 2.85 1nfsA1 CYS 142 HB3 -0.01 -0.05 0.01 -0.04 2.97 2.89 1nfsA1 ASP 143 H 0.04 0.18 0.17 -0.55 8.40 8.25 1nfsA1 ASP 143 HA 0.10 0.18 0.87 -0.75 4.63 5.03 1nfsA1 ASP 143 HB2 0.02 -0.04 0.20 -0.04 2.71 2.85 1nfsA1 ASP 143 HB3 0.03 -0.03 0.12 -0.04 2.70 2.78 1nfsA1 LEU 144 H 0.13 0.32 0.21 -0.55 8.37 8.48 1nfsA1 LEU 144 HA 0.06 0.07 0.32 -0.75 4.35 4.04 1nfsA1 LEU 144 HB2 0.32 0.10 0.08 -0.04 1.64 2.10 1nfsA1 LEU 144 HB3 0.13 0.01 0.06 -0.04 1.64 1.80 1nfsA1 LEU 144 HG 0.02 -0.03 -0.26 -0.04 1.64 1.33 1nfsA1 LEU 144 HD13 0.15 -0.00 -0.02 -0.04 0.93 1.02 1nfsA1 LEU 144 HD23 0.11 0.05 -0.23 -0.04 0.89 0.78 1nfsA1 ALA 145 H -0.02 0.07 -0.33 -0.55 8.40 7.57 1nfsA1 ALA 145 HA -0.20 0.14 0.32 -0.75 4.34 3.85 1nfsA1 ALA 145 HB3 -0.12 0.03 0.03 -0.04 1.41 1.31 1nfsA1 ASP 146 H -0.09 0.14 -0.17 -0.55 8.40 7.74 1nfsA1 ASP 146 HA -0.05 0.10 0.47 -0.75 4.63 4.40 1nfsA1 ASP 146 HB2 -0.03 0.06 0.09 -0.04 2.71 2.78 1nfsA1 ASP 146 HB3 0.00 0.04 0.02 -0.04 2.70 2.72 1nfsA1 VAL 147 H -0.09 0.36 -0.20 -0.55 8.24 7.76 1nfsA1 VAL 147 HA -0.17 0.06 0.34 -0.75 4.13 3.60 1nfsA1 VAL 147 HB -0.05 0.08 0.04 -0.04 2.12 2.15 1nfsA1 VAL 147 HG13 -0.26 0.01 -0.16 -0.04 0.97 0.52 1nfsA1 VAL 147 HG23 -0.08 0.04 -0.11 -0.04 0.95 0.75 1nfsA1 LEU 148 H -0.13 0.62 -0.13 -0.55 8.37 8.18 1nfsA1 LEU 148 HA -0.12 0.04 0.48 -0.75 4.35 4.00 1nfsA1 LEU 148 HB2 -0.19 0.10 0.10 -0.04 1.64 1.60 1nfsA1 LEU 148 HB3 -0.09 0.00 -0.02 -0.04 1.64 1.49 1nfsA1 LEU 148 HG -0.07 0.15 0.05 -0.04 1.64 1.73 1nfsA1 LEU 148 HD13 -0.08 -0.02 -0.05 -0.04 0.93 0.73 1nfsA1 LEU 148 HD23 -0.09 0.00 -0.03 -0.04 0.89 0.73 1nfsA1 HIS 149 H -0.25 0.42 -0.25 -0.55 8.41 7.78 1nfsA1 HIS 149 HA -0.04 0.04 0.35 -0.75 4.63 4.22 1nfsA1 HIS 149 HB2 -0.04 0.07 0.15 -0.04 3.26 3.41 1nfsA1 HIS 149 HB3 -0.03 -0.04 0.02 -0.04 3.20 3.10 1nfsA1 HIS 149 HD2 -0.02 -0.01 -0.04 -0.04 6.97 6.85 1nfsA1 HIS 149 HE1 -0.01 -0.06 -0.09 -0.04 7.75 7.55 1nfsA1 GLY 150 H -0.02 0.73 -0.10 -0.55 8.43 8.50 1nfsA1 GLY 150 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 1nfsA1 GLY 150 HA3 0.02 0.03 0.25 -0.51 4.01 3.80 1nfsA1 ILE 151 H -0.23 0.72 -0.21 -0.55 8.25 7.98 1nfsA1 ILE 151 HA -0.16 0.00 0.20 -0.75 4.18 3.47 1nfsA1 ILE 151 HB -0.18 0.06 0.12 -0.04 1.89 1.85 1nfsA1 ILE 151 HG12 -0.65 -0.05 -0.11 -0.04 1.49 0.63 1nfsA1 ILE 151 HG13 -0.76 0.12 -0.06 -0.04 1.21 0.48 1nfsA1 ILE 151 HG23 -0.09 -0.02 -0.17 -0.04 0.93 0.62 1nfsA1 ILE 151 HD13 -0.12 -0.03 -0.18 -0.04 0.88 0.50 1nfsA1 ASP 152 H -0.04 0.63 -0.25 -0.55 8.40 8.20 1nfsA1 ASP 152 HA -0.01 0.01 0.32 -0.75 4.63 4.19 1nfsA1 ASP 152 HB2 0.03 0.04 0.11 -0.04 2.71 2.85 1nfsA1 ASP 152 HB3 0.01 -0.08 0.01 -0.04 2.70 2.60 1nfsA1 ALA 153 H -0.02 0.45 -0.26 -0.55 8.40 8.02 1nfsA1 ALA 153 HA 0.01 0.05 0.55 -0.75 4.34 4.19 1nfsA1 ALA 153 HB3 -0.01 -0.04 0.06 -0.04 1.41 1.38 1nfsA1 THR 154 H -0.13 0.69 -0.04 -0.55 8.28 8.25 1nfsA1 THR 154 HA -0.52 0.15 0.88 -0.75 4.39 4.15 1nfsA1 THR 154 HB -1.95 -0.10 0.11 -0.04 4.32 2.34 1nfsA1 THR 154 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.92 1nfsA1 PRO 155 HA 0.04 0.05 0.41 -0.51 4.44 4.42 1nfsA1 PRO 155 HB2 0.05 -0.04 -0.06 -0.04 2.28 2.19 1nfsA1 PRO 155 HB3 0.00 0.11 0.09 -0.04 2.02 2.19 1nfsA1 PRO 155 HG2 0.15 -0.08 0.04 -0.04 2.03 2.09 1nfsA1 PRO 155 HG3 0.06 0.06 0.01 -0.04 2.03 2.12 1nfsA1 PRO 155 HD2 -0.06 0.14 -0.04 -0.04 3.68 3.67 1nfsA1 PRO 155 HD3 -0.05 0.34 -0.41 -0.04 3.65 3.49 1nfsA1 TRP 156 H -0.48 0.12 -0.29 -0.55 7.97 6.78 1nfsA1 TRP 156 HA 0.03 0.12 0.38 -0.75 4.62 4.40 1nfsA1 TRP 156 HB2 0.02 0.01 0.05 -0.04 3.23 3.27 1nfsA1 TRP 156 HB3 0.03 -0.01 0.07 -0.04 3.23 3.28 1nfsA1 TRP 156 HD1 0.03 0.02 0.02 -0.04 7.22 7.25 1nfsA1 TRP 156 HE1 0.02 0.08 0.06 -0.04 10.20 10.32 1nfsA1 TRP 156 HE3 -0.04 0.03 -0.43 -0.04 7.59 7.11 1nfsA1 TRP 156 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.41 1nfsA1 TRP 156 HZ3 -0.04 -0.01 -0.06 -0.04 7.13 6.97 1nfsA1 TRP 156 HH2 -0.02 -0.02 -0.03 -0.04 7.19 7.08 1nfsA1 ALA 157 H -0.73 0.47 -0.51 -0.55 8.40 7.08 1nfsA1 ALA 157 HA -0.08 0.09 0.65 -0.75 4.34 4.24 1nfsA1 ALA 157 HB3 -0.91 0.00 0.07 -0.04 1.41 0.53 1nfsA1 PHE 158 H -0.08 0.49 -0.33 -0.55 8.34 7.87 1nfsA1 PHE 158 HA -0.05 0.23 0.88 -0.75 4.62 4.93 1nfsA1 PHE 158 HB2 -0.18 0.09 -0.01 -0.04 3.15 3.01 1nfsA1 PHE 158 HB3 -0.21 -0.14 0.03 -0.04 3.06 2.70 1nfsA1 PHE 158 HD2 -0.15 0.05 -0.18 -0.04 7.28 6.96 1nfsA1 PHE 158 HE2 -0.27 0.01 -0.28 -0.04 7.38 6.80 1nfsA1 PHE 158 HZ -0.25 -0.07 -0.13 -0.04 7.32 6.83 1nfsA1 SER 159 H -0.25 0.37 0.29 -0.55 8.46 8.33 1nfsA1 SER 159 HA -0.62 0.17 0.41 -0.75 4.49 3.70 1nfsA1 SER 159 HB2 -2.80 -0.00 0.06 -0.04 3.95 1.17 1nfsA1 SER 159 HB3 -0.92 0.18 0.05 -0.04 3.93 3.20 1nfsA1 PRO 160 HA -0.12 0.15 0.38 -0.51 4.44 4.34 1nfsA1 PRO 160 HB2 0.04 0.02 -0.06 -0.04 2.28 2.24 1nfsA1 PRO 160 HB3 0.08 0.10 0.10 -0.04 2.02 2.26 1nfsA1 PRO 160 HG2 -0.40 -0.06 0.03 -0.04 2.03 1.55 1nfsA1 PRO 160 HG3 0.18 0.10 0.02 -0.04 2.03 2.28 1nfsA1 PRO 160 HD2 -1.49 0.06 0.20 -0.04 3.68 2.40 1nfsA1 PRO 160 HD3 -0.15 0.27 0.19 -0.04 3.65 3.91 1nfsA1 TRP 161 H -0.69 0.14 -0.23 -0.55 7.97 6.65 1nfsA1 TRP 161 HA -0.27 0.11 0.34 -0.75 4.62 4.05 1nfsA1 TRP 161 HB2 -0.32 0.04 -0.09 -0.04 3.23 2.82 1nfsA1 TRP 161 HB3 -1.24 0.04 -0.07 -0.04 3.23 1.92 1nfsA1 TRP 161 HD1 -0.20 -0.01 -0.27 -0.04 7.22 6.70 1nfsA1 TRP 161 HE1 -0.24 0.03 -0.08 -0.04 10.20 9.87 1nfsA1 TRP 161 HE3 -0.68 -0.02 -0.08 -0.04 7.59 6.78 1nfsA1 TRP 161 HZ2 -0.19 0.07 -0.07 -0.04 7.44 7.21 1nfsA1 TRP 161 HZ3 -2.67 0.02 -0.11 -0.04 7.13 4.33 1nfsA1 TRP 161 HH2 -0.19 0.10 -0.13 -0.04 7.19 6.93 1nfsA1 MET 162 H -1.05 0.12 -0.30 -0.55 8.47 6.68 1nfsA1 MET 162 HA 0.00 0.02 0.40 -0.75 4.52 4.19 1nfsA1 MET 162 HB2 -0.48 -0.22 0.15 -0.04 2.15 1.55 1nfsA1 MET 162 HB3 -0.43 0.20 0.11 -0.04 2.03 1.87 1nfsA1 MET 162 HG2 -0.15 0.09 -0.42 -0.04 2.63 2.11 1nfsA1 MET 162 HG3 -0.41 -0.06 -0.05 -0.04 2.56 2.01 1nfsA1 MET 162 HE3 -0.52 -0.00 -0.22 -0.04 2.10 1.31 1nfsA1 VAL 163 H -0.21 0.51 -0.26 -0.55 8.24 7.72 1nfsA1 VAL 163 HA -0.06 0.02 0.35 -0.75 4.13 3.69 1nfsA1 VAL 163 HB -0.05 0.11 0.10 -0.04 2.12 2.24 1nfsA1 VAL 163 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.78 1nfsA1 VAL 163 HG23 -0.03 0.04 -0.04 -0.04 0.95 0.88 1nfsA1 MET 164 H -0.04 0.55 -0.11 -0.55 8.47 8.32 1nfsA1 MET 164 HA 0.06 0.03 0.27 -0.75 4.52 4.12 1nfsA1 MET 164 HB2 0.10 0.01 0.07 -0.04 2.15 2.29 1nfsA1 MET 164 HB3 0.30 -0.04 0.01 -0.04 2.03 2.26 1nfsA1 MET 164 HG2 0.12 -0.03 0.01 -0.04 2.63 2.68 1nfsA1 MET 164 HG3 0.08 0.40 0.04 -0.04 2.56 3.04 1nfsA1 MET 164 HE3 0.26 0.00 0.02 -0.04 2.10 2.34 1nfsA1 GLN 165 H -0.19 0.68 -0.19 -0.55 8.47 8.22 1nfsA1 GLN 165 HA -0.07 -0.02 0.49 -0.75 4.36 4.00 1nfsA1 GLN 165 HB2 0.18 0.09 0.13 -0.04 2.15 2.50 1nfsA1 GLN 165 HB3 -0.03 -0.08 -0.05 -0.04 2.02 1.82 1nfsA1 GLN 165 HG2 -0.71 -0.06 -0.01 -0.04 2.40 1.58 1nfsA1 GLN 165 HG3 -1.19 0.04 0.01 -0.04 2.39 1.20 1nfsA1 GLN 165 HE21 0.21 -0.06 -0.19 -0.04 6.97 6.89 1nfsA1 GLN 165 HE22 -0.19 0.01 -0.15 -0.04 7.69 7.32 1nfsA1 ALA 166 H 0.05 0.66 -0.11 -0.55 8.40 8.45 1nfsA1 ALA 166 HA -0.28 -0.04 0.26 -0.75 4.34 3.52 1nfsA1 ALA 166 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 1nfsA1 THR 167 H -0.03 0.42 -0.48 -0.55 8.28 7.64 1nfsA1 THR 167 HA -0.05 0.14 0.72 -0.75 4.39 4.44 1nfsA1 THR 167 HB -0.01 -0.09 0.10 -0.04 4.32 4.28 1nfsA1 THR 167 HG23 -0.02 0.06 -0.11 -0.04 1.22 1.11 1nfsA1 ASN 168 H -0.07 0.46 -0.33 -0.55 8.53 8.04 1nfsA1 ASN 168 HA -0.08 0.03 0.70 -0.75 4.76 4.66 1nfsA1 ASN 168 HB2 -0.05 0.10 0.16 -0.04 2.88 3.05 1nfsA1 ASN 168 HB3 -0.29 0.19 0.27 -0.04 2.79 2.92 1nfsA1 ASN 168 HD21 -0.34 -0.03 0.04 -0.04 7.03 6.66 1nfsA1 ASN 168 HD22 -0.15 0.11 0.07 -0.04 7.74 7.72 1nfsA1 ARG 169 H -0.10 0.18 0.21 -0.55 8.46 8.20 1nfsA1 ARG 169 HA -0.09 0.13 0.22 -0.75 4.34 3.85 1nfsA1 ARG 169 HB2 -0.06 0.07 0.12 -0.04 1.90 1.99 1nfsA1 ARG 169 HB3 -0.07 -0.01 0.21 -0.04 1.80 1.88 1nfsA1 ARG 169 HG2 -0.08 -0.08 -0.07 -0.04 1.67 1.40 1nfsA1 ARG 169 HG3 -0.07 0.01 -0.21 -0.04 1.67 1.36 1nfsA1 ARG 169 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 1nfsA1 ARG 169 HD3 -0.04 0.03 0.03 -0.04 3.22 3.20 1nfsA1 GLU 170 H -0.18 0.06 -0.14 -0.55 8.60 7.79 1nfsA1 GLU 170 HA -0.11 0.08 0.44 -0.75 4.29 3.94 1nfsA1 GLU 170 HB2 -0.24 -0.03 0.10 -0.04 2.09 1.88 1nfsA1 GLU 170 HB3 -0.14 0.07 0.01 -0.04 1.99 1.90 1nfsA1 GLU 170 HG2 -0.10 0.03 0.03 -0.04 2.34 2.26 1nfsA1 GLU 170 HG3 -0.09 0.03 0.02 -0.04 2.34 2.27 1nfsA1 ALA 171 H -0.34 0.05 -0.11 -0.55 8.40 7.45 1nfsA1 ALA 171 HA -0.21 0.16 0.47 -0.75 4.34 4.00 1nfsA1 ALA 171 HB3 -0.30 0.04 0.08 -0.04 1.41 1.19 1nfsA1 ARG 172 H -0.20 0.73 -0.19 -0.55 8.46 8.24 1nfsA1 ARG 172 HA -0.23 -0.04 0.33 -0.75 4.34 3.64 1nfsA1 ARG 172 HB2 -0.15 0.30 0.01 -0.04 1.90 2.01 1nfsA1 ARG 172 HB3 -0.11 0.04 -0.02 -0.04 1.80 1.67 1nfsA1 ARG 172 HG2 -0.10 -0.11 -0.08 -0.04 1.67 1.34 1nfsA1 ARG 172 HG3 -0.14 -0.06 0.05 -0.04 1.67 1.48 1nfsA1 ARG 172 HD2 -0.07 -0.02 -0.06 -0.04 3.22 3.03 1nfsA1 ARG 172 HD3 -0.07 -0.10 -0.04 -0.04 3.22 2.97 1nfsA1 LYS 173 H -0.12 0.43 -0.17 -0.55 8.42 8.01 1nfsA1 LYS 173 HA -0.07 -0.00 0.51 -0.75 4.32 4.00 1nfsA1 LYS 173 HB2 -0.08 0.11 0.21 -0.04 1.87 2.07 1nfsA1 LYS 173 HB3 -0.07 0.04 0.08 -0.04 1.79 1.81 1nfsA1 LYS 173 HG2 -0.05 -0.03 0.06 -0.04 1.46 1.40 1nfsA1 LYS 173 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.39 1nfsA1 LYS 173 HD2 -0.05 -0.01 0.00 -0.04 1.69 1.59 1nfsA1 LYS 173 HD3 -0.05 -0.00 -0.06 -0.04 1.68 1.53 1nfsA1 LYS 173 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1nfsA1 LYS 173 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.90 1nfsA1 ARG 174 H -0.11 0.68 -0.11 -0.55 8.46 8.37 1nfsA1 ARG 174 HA -0.03 -0.02 0.31 -0.75 4.34 3.84 1nfsA1 ARG 174 HB2 -0.10 0.15 0.25 -0.04 1.90 2.16 1nfsA1 ARG 174 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.69 1nfsA1 ARG 174 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.63 1nfsA1 ARG 174 HG3 -0.05 -0.05 0.05 -0.04 1.67 1.58 1nfsA1 ARG 174 HD2 -0.08 0.16 0.11 -0.04 3.22 3.37 1nfsA1 ARG 174 HD3 -0.03 0.09 0.12 -0.04 3.22 3.37 1nfsA1 LEU 175 H -0.14 0.54 -0.22 -0.55 8.37 8.01 1nfsA1 LEU 175 HA -0.04 0.02 0.50 -0.75 4.35 4.08 1nfsA1 LEU 175 HB2 -0.20 0.12 0.09 -0.04 1.64 1.60 1nfsA1 LEU 175 HB3 -0.02 -0.11 -0.01 -0.04 1.64 1.46 1nfsA1 LEU 175 HG -0.41 0.20 -0.07 -0.04 1.64 1.31 1nfsA1 LEU 175 HD13 -1.20 -0.02 -0.16 -0.04 0.93 -0.49 1nfsA1 LEU 175 HD23 -0.35 -0.03 -0.07 -0.04 0.89 0.41 1nfsA1 SER 176 H -0.06 0.58 -0.21 -0.55 8.46 8.22 1nfsA1 SER 176 HA -0.01 -0.08 0.39 -0.75 4.49 4.05 1nfsA1 SER 176 HB2 -0.05 0.22 0.15 -0.04 3.95 4.23 1nfsA1 SER 176 HB3 -0.03 -0.10 0.12 -0.04 3.93 3.88 1nfsA1 ALA 177 H -0.02 0.40 -0.69 -0.55 8.40 7.55 1nfsA1 ALA 177 HA -0.10 0.09 0.74 -0.75 4.34 4.32 1nfsA1 ALA 177 HB3 -0.13 0.04 0.07 -0.04 1.41 1.35 1nfsA1 PHE 178 H -0.05 0.60 -0.15 -0.55 8.34 8.18 1nfsA1 PHE 178 HA -0.27 0.18 0.75 -0.75 4.62 4.53 1nfsA1 PHE 178 HB2 -2.04 0.08 0.09 -0.04 3.15 1.24 1nfsA1 PHE 178 HB3 -1.01 -0.05 0.14 -0.04 3.06 2.10 1nfsA1 PHE 178 HD2 -0.22 0.05 -0.05 -0.04 7.28 7.01 1nfsA1 PHE 178 HE2 -0.01 -0.02 -0.17 -0.04 7.38 7.14 1nfsA1 PHE 178 HZ 0.02 0.01 -0.15 -0.04 7.32 7.16 1nfsA1 THR 179 H -0.08 0.23 -0.93 -0.55 8.28 6.95 1nfsA1 THR 179 HA 0.05 0.23 0.75 -0.75 4.39 4.66 1nfsA1 THR 179 HB 0.06 -0.09 0.08 -0.04 4.32 4.33 1nfsA1 THR 179 HG23 0.18 0.07 -0.16 -0.04 1.22 1.28