============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 17 0.840 19.789 49.190 6.763 -99.200 -91.000 TYR 18 0.840 14.850 51.210 6.882 -99.200 -91.000 PHE 32 1.000 24.802 49.118 6.843 -99.200 -91.000 HIS 38 0.900 21.494 50.560 13.766 -99.200 -91.000 TYR 39 0.840 27.602 53.746 17.661 -99.200 -91.000 PHE 40 1.000 20.690 49.070 17.502 -99.200 -91.000 TYR 44 0.840 17.814 45.394 19.529 -99.200 -91.000 PHE 48 1.000 22.712 45.064 16.345 -99.200 -91.000 HIS 56 0.900 24.031 36.015 12.020 -99.200 -91.000 TRP 58 1.040 19.049 45.241 11.244 -99.200 -91.000 TRP6 58 1.020 18.291 45.694 13.446 -99.200 -91.000 TYR 68 0.840 7.367 44.439 5.886 -99.200 -91.000 TRP 69 1.040 13.006 47.246 10.911 -99.200 -91.000 TRP6 69 1.020 13.862 45.048 10.718 -99.200 -91.000 TRP 87 1.040 13.597 53.748 12.841 -99.200 -91.000 TRP6 87 1.020 12.938 52.436 14.699 -99.200 -91.000 HIS 89 0.900 11.948 45.819 14.940 -99.200 -91.000 PHE 90 1.000 4.261 47.900 11.570 -99.200 -91.000 PHE 106 1.000 24.195 57.583 2.798 -99.200 -91.000 PHE 119 1.000 19.050 59.046 18.749 -99.200 -91.000 TYR 120 0.840 14.637 51.724 20.387 -99.200 -91.000 PHE 136 1.000 28.237 58.420 19.227 -99.200 -91.000 TYR 138 0.840 26.831 60.062 23.348 -99.200 -91.000 TYR 143 0.840 27.595 63.519 19.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g16A1 GLY 0 HA2 0.00 -0.01 0.05 -0.51 4.01 3.53 3g16A1 GLY 0 HA3 0.00 -0.01 0.04 -0.51 4.01 3.54 3g16A1 THR 2 HA 0.00 -0.10 0.24 -0.75 4.39 3.78 3g16A1 THR 2 HB 0.00 -0.02 0.05 -0.04 4.32 4.32 3g16A1 THR 2 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 3g16A1 ALA 3 H 0.01 0.04 0.07 -0.55 8.40 7.97 3g16A1 ALA 3 HA 0.01 0.08 0.52 -0.75 4.34 4.19 3g16A1 ALA 3 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3g16A1 PRO 4 HA -0.00 0.02 0.43 -0.51 4.44 4.39 3g16A1 PRO 4 HB2 0.00 -0.01 -0.07 -0.04 2.28 2.16 3g16A1 PRO 4 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 3g16A1 PRO 4 HG2 0.01 0.04 -0.13 -0.04 2.03 1.91 3g16A1 PRO 4 HG3 0.01 0.09 0.05 -0.04 2.03 2.13 3g16A1 PRO 4 HD2 0.01 -0.12 0.08 -0.04 3.68 3.62 3g16A1 PRO 4 HD3 0.01 0.30 0.25 -0.04 3.65 4.17 3g16A1 THR 5 H -0.01 0.13 0.14 -0.55 8.28 8.00 3g16A1 THR 5 HA -0.02 0.16 0.81 -0.75 4.39 4.59 3g16A1 THR 5 HB -0.01 -0.07 0.16 -0.04 4.32 4.36 3g16A1 THR 5 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 3g16A1 LEU 6 H -0.05 0.21 0.09 -0.55 8.37 8.07 3g16A1 LEU 6 HA -0.06 0.10 0.66 -0.75 4.35 4.30 3g16A1 LEU 6 HB2 -0.17 -0.04 0.03 -0.04 1.64 1.41 3g16A1 LEU 6 HB3 -0.18 0.00 0.01 -0.04 1.64 1.44 3g16A1 LEU 6 HG -0.04 0.06 -0.01 -0.04 1.64 1.61 3g16A1 LEU 6 HD13 -0.11 0.00 -0.13 -0.04 0.93 0.65 3g16A1 LEU 6 HD23 -0.03 0.04 -0.04 -0.04 0.89 0.82 3g16A1 SER 7 H -0.06 0.14 0.14 -0.55 8.46 8.13 3g16A1 SER 7 HA -0.05 0.16 0.55 -0.75 4.49 4.40 3g16A1 SER 7 HB2 -0.04 -0.05 0.14 -0.04 3.95 3.96 3g16A1 SER 7 HB3 -0.04 0.18 0.13 -0.04 3.93 4.16 3g16A1 ARG 8 H -0.05 0.15 0.16 -0.55 8.46 8.17 3g16A1 ARG 8 HA -0.08 0.00 0.36 -0.75 4.34 3.87 3g16A1 ARG 8 HB2 -0.03 -0.04 0.15 -0.04 1.90 1.93 3g16A1 ARG 8 HB3 -0.03 -0.08 0.08 -0.04 1.80 1.73 3g16A1 ARG 8 HG2 -0.03 0.04 -0.08 -0.04 1.67 1.56 3g16A1 ARG 8 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.60 3g16A1 ARG 8 HD2 -0.01 0.00 0.05 -0.04 3.22 3.22 3g16A1 ARG 8 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 3g16A1 ALA 9 H -0.04 0.08 -0.10 -0.55 8.40 7.80 3g16A1 ALA 9 HA -0.02 0.11 0.37 -0.75 4.34 4.04 3g16A1 ALA 9 HB3 -0.02 0.02 0.02 -0.04 1.41 1.38 3g16A1 ALA 10 H -0.06 -0.02 -0.41 -0.55 8.40 7.36 3g16A1 ALA 10 HA -0.04 0.06 0.34 -0.75 4.34 3.95 3g16A1 ALA 10 HB3 -0.07 0.06 0.10 -0.04 1.41 1.45 3g16A1 GLU 12 HA 0.03 -0.08 0.29 -0.75 4.29 3.78 3g16A1 GLU 12 HB2 -0.01 0.01 0.06 -0.04 2.09 2.12 3g16A1 GLU 12 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 3g16A1 GLU 12 HG2 0.01 -0.03 -0.23 -0.04 2.34 2.05 3g16A1 GLU 12 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 3g16A1 LYS 13 H -0.00 0.63 -0.76 -0.55 8.42 7.74 3g16A1 LYS 13 HA 0.03 0.00 0.42 -0.75 4.32 4.01 3g16A1 LYS 13 HB2 0.01 0.13 0.15 -0.04 1.87 2.11 3g16A1 LYS 13 HB3 0.02 0.00 0.01 -0.04 1.79 1.77 3g16A1 LYS 13 HG2 0.01 -0.07 0.01 -0.04 1.46 1.37 3g16A1 LYS 13 HG3 0.00 0.11 0.03 -0.04 1.46 1.56 3g16A1 LYS 13 HD2 -0.00 -0.01 -0.11 -0.04 1.69 1.53 3g16A1 LYS 13 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 3g16A1 LYS 13 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 3g16A1 LYS 13 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.86 3g16A1 VAL 14 H 0.06 0.58 0.22 -0.55 8.24 8.56 3g16A1 VAL 14 HA 0.05 0.09 0.53 -0.75 4.13 4.05 3g16A1 VAL 14 HB 0.29 -0.03 0.09 -0.04 2.12 2.43 3g16A1 VAL 14 HG13 -0.03 -0.03 0.01 -0.04 0.97 0.88 3g16A1 VAL 14 HG23 0.09 0.13 0.14 -0.04 0.95 1.28 3g16A1 ILE 15 H 0.15 0.18 -0.26 -0.55 8.25 7.77 3g16A1 ILE 15 HA 0.19 0.06 0.34 -0.75 4.18 4.02 3g16A1 ILE 15 HB 0.11 0.10 0.10 -0.04 1.89 2.16 3g16A1 ILE 15 HG12 0.15 -0.00 -0.07 -0.04 1.49 1.53 3g16A1 ILE 15 HG13 0.30 -0.01 -0.09 -0.04 1.21 1.37 3g16A1 ILE 15 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 3g16A1 ILE 15 HD13 0.22 0.01 -0.09 -0.04 0.88 0.99 3g16A1 ARG 16 H 0.07 0.62 -0.11 -0.55 8.46 8.48 3g16A1 ARG 16 HA 0.05 0.00 0.33 -0.75 4.34 3.96 3g16A1 ARG 16 HB2 0.04 0.00 0.10 -0.04 1.90 2.00 3g16A1 ARG 16 HB3 0.03 0.00 0.02 -0.04 1.80 1.81 3g16A1 ARG 16 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.54 3g16A1 ARG 16 HG3 0.02 0.19 0.05 -0.04 1.67 1.88 3g16A1 ARG 16 HD2 0.02 -0.00 -0.05 -0.04 3.22 3.14 3g16A1 ARG 16 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 3g16A1 THR 17 H 0.07 0.59 -0.16 -0.55 8.28 8.23 3g16A1 THR 17 HA 0.05 0.02 0.52 -0.75 4.39 4.21 3g16A1 THR 17 HB 0.05 0.13 0.15 -0.04 4.32 4.60 3g16A1 THR 17 HG23 0.04 -0.01 -0.05 -0.04 1.22 1.16 3g16A1 TYR 18 H 0.17 0.56 -0.21 -0.55 8.29 8.26 3g16A1 TYR 18 HA -0.03 0.04 0.36 -0.75 4.56 4.17 3g16A1 TYR 18 HB2 -0.18 0.02 0.03 -0.04 3.06 2.89 3g16A1 TYR 18 HB3 0.01 0.12 0.17 -0.04 2.98 3.24 3g16A1 TYR 18 HD2 0.09 0.01 -0.10 -0.04 7.15 7.10 3g16A1 TYR 18 HE2 0.13 -0.01 -0.17 -0.04 6.85 6.76 3g16A1 TYR 19 H 0.20 0.55 -0.05 -0.55 8.29 8.44 3g16A1 TYR 19 HA -0.63 0.00 0.44 -0.75 4.56 3.62 3g16A1 TYR 19 HB2 -0.10 0.04 0.11 -0.04 3.06 3.07 3g16A1 TYR 19 HB3 -0.14 0.02 -0.05 -0.04 2.98 2.76 3g16A1 TYR 19 HD2 -0.08 0.11 -0.12 -0.04 7.15 7.02 3g16A1 TYR 19 HE2 0.07 0.00 -0.16 -0.04 6.85 6.72 3g16A1 ASP 20 H 0.03 0.61 -0.21 -0.55 8.40 8.28 3g16A1 ASP 20 HA -0.02 0.01 0.47 -0.75 4.63 4.34 3g16A1 ASP 20 HB2 0.02 0.12 0.21 -0.04 2.71 3.02 3g16A1 ASP 20 HB3 0.02 -0.05 -0.02 -0.04 2.70 2.61 3g16A1 GLY 21 H -0.02 0.66 -0.15 -0.55 8.43 8.36 3g16A1 GLY 21 HA2 0.01 -0.06 0.42 -0.51 4.01 3.87 3g16A1 GLY 21 HA3 0.01 0.06 0.29 -0.51 4.01 3.87 3g16A1 CYS 22 H -0.31 0.57 -0.20 -0.55 8.50 8.01 3g16A1 CYS 22 HA -0.20 -0.01 0.41 -0.75 4.58 4.02 3g16A1 CYS 22 HB2 -0.76 0.14 0.16 -0.04 2.97 2.47 3g16A1 CYS 22 HB3 -1.32 -0.05 -0.07 -0.04 2.97 1.49 3g16A1 ASN 23 H -0.14 0.56 -0.05 -0.55 8.53 8.36 3g16A1 ASN 23 HA 0.03 0.08 0.40 -0.75 4.76 4.52 3g16A1 ASN 23 HB2 -0.16 0.06 0.19 -0.04 2.88 2.93 3g16A1 ASN 23 HB3 -0.29 -0.01 0.11 -0.04 2.79 2.56 3g16A1 ASN 23 HD21 -0.36 0.45 0.22 -0.04 7.03 7.29 3g16A1 ASN 23 HD22 -0.34 -0.05 0.07 -0.04 7.74 7.38 3g16A1 GLU 24 H -0.02 0.43 -0.32 -0.55 8.60 8.16 3g16A1 GLU 24 HA 0.04 0.09 0.53 -0.75 4.29 4.19 3g16A1 GLU 24 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 3g16A1 GLU 24 HB3 0.03 -0.08 0.08 -0.04 1.99 1.97 3g16A1 GLU 24 HG2 0.04 -0.03 0.00 -0.04 2.34 2.31 3g16A1 GLU 24 HG3 0.02 0.05 -0.00 -0.04 2.34 2.36 3g16A1 ALA 25 H 0.05 0.46 -0.50 -0.55 8.40 7.86 3g16A1 ALA 25 HA 0.08 0.01 0.27 -0.75 4.34 3.95 3g16A1 ALA 25 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 3g16A1 ASP 26 H 0.04 0.57 -0.19 -0.55 8.40 8.27 3g16A1 ASP 26 HA 0.04 0.10 0.74 -0.75 4.63 4.76 3g16A1 ASP 26 HB2 0.03 0.19 -0.09 -0.04 2.71 2.80 3g16A1 ASP 26 HB3 0.03 -0.02 0.14 -0.04 2.70 2.81 3g16A1 GLU 27 H 0.05 0.25 0.06 -0.55 8.60 8.41 3g16A1 GLU 27 HA 0.07 0.00 0.29 -0.75 4.29 3.90 3g16A1 GLU 27 HB2 0.04 0.00 0.08 -0.04 2.09 2.17 3g16A1 GLU 27 HB3 0.04 0.00 -0.04 -0.04 1.99 1.95 3g16A1 GLU 27 HG2 0.07 0.11 -0.28 -0.04 2.34 2.20 3g16A1 GLU 27 HG3 0.07 0.00 -0.04 -0.04 2.34 2.33 3g16A1 ALA 28 H 0.04 0.09 -0.11 -0.55 8.40 7.88 3g16A1 ALA 28 HA 0.04 0.11 0.35 -0.75 4.34 4.09 3g16A1 ALA 28 HB3 0.03 0.01 0.02 -0.04 1.41 1.42 3g16A1 LYS 29 H 0.05 0.03 -0.41 -0.55 8.42 7.54 3g16A1 LYS 29 HA 0.05 0.00 0.19 -0.75 4.32 3.80 3g16A1 LYS 29 HB2 0.04 0.00 0.03 -0.04 1.87 1.89 3g16A1 LYS 29 HB3 0.05 0.00 0.09 -0.04 1.79 1.89 3g16A1 LYS 29 HG2 0.06 0.06 0.05 -0.04 1.46 1.58 3g16A1 LYS 29 HG3 0.04 -0.04 0.03 -0.04 1.46 1.46 3g16A1 LYS 29 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.61 3g16A1 LYS 29 HD3 0.03 0.00 0.05 -0.04 1.68 1.72 3g16A1 LYS 29 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 3g16A1 LYS 29 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 3g16A1 ILE 31 HA 0.19 -0.10 0.25 -0.75 4.18 3.76 3g16A1 ILE 31 HB 0.06 0.07 0.06 -0.04 1.89 2.03 3g16A1 ILE 31 HG12 0.01 -0.12 -0.26 -0.04 1.49 1.08 3g16A1 ILE 31 HG13 0.05 0.12 0.07 -0.04 1.21 1.41 3g16A1 ILE 31 HG23 0.03 -0.03 -0.16 -0.04 0.93 0.74 3g16A1 ILE 31 HD13 0.00 -0.04 -0.11 -0.04 0.88 0.70 3g16A1 ALA 32 H 0.08 0.51 -0.96 -0.55 8.40 7.48 3g16A1 ALA 32 HA 0.05 0.04 0.40 -0.75 4.34 4.07 3g16A1 ALA 32 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 3g16A1 CYS 33 H 0.05 0.19 -0.21 -0.55 8.50 7.97 3g16A1 CYS 33 HA -0.09 0.16 0.77 -0.75 4.58 4.67 3g16A1 CYS 33 HB2 -0.38 0.02 -0.10 -0.04 2.97 2.47 3g16A1 CYS 33 HB3 -0.42 -0.10 0.06 -0.04 2.97 2.47 3g16A1 PHE 34 H 0.10 0.51 -0.23 -0.55 8.34 8.16 3g16A1 PHE 34 HA -0.11 0.10 1.05 -0.75 4.62 4.89 3g16A1 PHE 34 HB2 -0.07 0.05 0.00 -0.04 3.15 3.09 3g16A1 PHE 34 HB3 -0.09 0.14 0.01 -0.04 3.06 3.07 3g16A1 PHE 34 HD2 -0.13 0.08 -0.16 -0.04 7.28 7.03 3g16A1 PHE 34 HE2 -0.24 -0.01 -0.22 -0.04 7.38 6.87 3g16A1 PHE 34 HZ -0.91 -0.02 -0.18 -0.04 7.32 6.16 3g16A1 VAL 35 H 0.07 0.43 0.09 -0.55 8.24 8.28 3g16A1 VAL 35 HA 0.04 0.16 0.65 -0.75 4.13 4.22 3g16A1 VAL 35 HB 0.02 -0.00 0.09 -0.04 2.12 2.19 3g16A1 VAL 35 HG13 0.02 0.01 -0.06 -0.04 0.97 0.91 3g16A1 VAL 35 HG23 0.03 -0.01 -0.00 -0.04 0.95 0.92 3g16A1 PRO 36 HA -0.00 0.05 0.37 -0.51 4.44 4.35 3g16A1 PRO 36 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 3g16A1 PRO 36 HB3 -0.01 0.03 0.12 -0.04 2.02 2.11 3g16A1 PRO 36 HG2 0.00 0.05 0.10 -0.04 2.03 2.14 3g16A1 PRO 36 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 3g16A1 PRO 36 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 3g16A1 PRO 36 HD3 0.02 0.23 0.27 -0.04 3.65 4.13 3g16A1 GLU 37 H -0.01 0.11 -0.26 -0.55 8.60 7.90 3g16A1 GLU 37 HA -0.05 0.13 0.63 -0.75 4.29 4.25 3g16A1 GLU 37 HB2 -0.03 0.03 0.13 -0.04 2.09 2.18 3g16A1 GLU 37 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.96 3g16A1 GLU 37 HG2 -0.01 0.06 -0.22 -0.04 2.34 2.12 3g16A1 GLU 37 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.29 3g16A1 ALA 38 H -0.04 0.45 -0.37 -0.55 8.40 7.90 3g16A1 ALA 38 HA -0.03 0.24 0.44 -0.75 4.34 4.23 3g16A1 ALA 38 HB3 -0.05 -0.02 -0.07 -0.04 1.41 1.23 3g16A1 VAL 39 H -0.07 0.36 0.33 -0.55 8.24 8.31 3g16A1 VAL 39 HA -0.20 0.30 1.06 -0.75 4.13 4.54 3g16A1 VAL 39 HB -0.16 -0.06 0.13 -0.04 2.12 1.99 3g16A1 VAL 39 HG13 -0.70 0.01 -0.19 -0.04 0.97 0.04 3g16A1 VAL 39 HG23 -0.09 0.02 -0.04 -0.04 0.95 0.81 3g16A1 HIS 40 H -0.17 0.55 0.30 -0.55 8.41 8.55 3g16A1 HIS 40 HA -0.27 0.17 1.04 -0.75 4.63 4.81 3g16A1 HIS 40 HB2 -0.19 -0.02 0.04 -0.04 3.26 3.04 3g16A1 HIS 40 HB3 -0.35 -0.06 0.15 -0.04 3.20 2.90 3g16A1 HIS 40 HD2 0.28 -0.02 -0.09 -0.04 6.97 7.09 3g16A1 HIS 40 HE1 -0.19 -0.03 -0.11 -0.04 7.75 7.37 3g16A1 TYR 41 H -0.14 0.77 0.42 -0.55 8.29 8.79 3g16A1 TYR 41 HA -0.17 0.14 0.91 -0.75 4.56 4.68 3g16A1 TYR 41 HB2 -0.24 -0.05 0.17 -0.04 3.06 2.90 3g16A1 TYR 41 HB3 -0.15 -0.01 0.05 -0.04 2.98 2.83 3g16A1 TYR 41 HD2 -0.01 0.22 -0.05 -0.04 7.15 7.27 3g16A1 TYR 41 HE2 0.03 0.08 -0.19 -0.04 6.85 6.73 3g16A1 PHE 42 H 0.09 0.24 0.20 -0.55 8.34 8.31 3g16A1 PHE 42 HA -0.14 0.20 0.85 -0.75 4.62 4.78 3g16A1 PHE 42 HB2 -0.12 0.02 -0.12 -0.04 3.15 2.89 3g16A1 PHE 42 HB3 -0.17 0.07 0.01 -0.04 3.06 2.93 3g16A1 PHE 42 HD2 -0.07 0.04 -0.14 -0.04 7.28 7.07 3g16A1 PHE 42 HE2 -0.93 -0.02 -0.12 -0.04 7.38 6.26 3g16A1 PHE 42 HZ -1.43 -0.03 -0.12 -0.04 7.32 5.70 3g16A1 PRO 43 HA -0.08 0.02 0.46 -0.51 4.44 4.33 3g16A1 PRO 43 HB2 -0.16 0.07 -0.04 -0.04 2.28 2.11 3g16A1 PRO 43 HB3 -0.10 0.03 0.07 -0.04 2.02 1.98 3g16A1 PRO 43 HG2 -1.02 0.02 0.03 -0.04 2.03 1.02 3g16A1 PRO 43 HG3 -0.35 -0.00 0.13 -0.04 2.03 1.77 3g16A1 PRO 43 HD2 -0.49 0.09 0.10 -0.04 3.68 3.33 3g16A1 PRO 43 HD3 -0.40 0.36 0.11 -0.04 3.65 3.68 3g16A1 ALA 44 H 0.02 0.54 0.37 -0.55 8.40 8.78 3g16A1 ALA 44 HA 0.05 -0.09 0.44 -0.75 4.34 3.98 3g16A1 ALA 44 HB3 0.05 0.00 0.09 -0.04 1.41 1.51 3g16A1 GLY 45 H 0.03 0.06 0.12 -0.55 8.43 8.09 3g16A1 GLY 45 HA2 0.01 0.01 0.20 -0.51 4.01 3.72 3g16A1 GLY 45 HA3 0.01 0.21 0.57 -0.51 4.01 4.28 3g16A1 TYR 47 HA 0.00 -0.01 0.20 -0.75 4.56 4.00 3g16A1 TYR 47 HB2 -0.37 0.05 0.05 -0.04 3.06 2.76 3g16A1 TYR 47 HB3 0.11 0.00 0.11 -0.04 2.98 3.16 3g16A1 TYR 47 HD2 -1.04 0.01 -0.02 -0.04 7.15 6.06 3g16A1 TYR 47 HE2 -0.00 -0.01 -0.07 -0.04 6.85 6.73 3g16A1 GLY 48 H 0.06 0.22 -0.39 -0.55 8.43 7.78 3g16A1 GLY 48 HA2 0.05 -0.04 0.23 -0.51 4.01 3.74 3g16A1 GLY 48 HA3 0.07 0.06 0.36 -0.51 4.01 3.99 3g16A1 GLY 49 H 0.09 0.18 -0.43 -0.55 8.43 7.73 3g16A1 GLY 49 HA2 0.10 -0.14 0.23 -0.51 4.01 3.69 3g16A1 GLY 49 HA3 0.09 0.16 0.79 -0.51 4.01 4.55 3g16A1 ALA 50 H 0.09 0.04 0.04 -0.55 8.40 8.02 3g16A1 ALA 50 HA 0.05 0.10 0.50 -0.75 4.34 4.24 3g16A1 ALA 50 HB3 -0.17 0.01 0.01 -0.04 1.41 1.22 3g16A1 PHE 51 H -0.01 0.63 0.32 -0.55 8.34 8.72 3g16A1 PHE 51 HA -0.12 0.17 0.77 -0.75 4.62 4.70 3g16A1 PHE 51 HB2 -0.15 -0.12 0.19 -0.04 3.15 3.03 3g16A1 PHE 51 HB3 -0.25 -0.04 -0.15 -0.04 3.06 2.58 3g16A1 PHE 51 HD2 -0.37 0.04 -0.23 -0.04 7.28 6.68 3g16A1 PHE 51 HE2 -1.14 0.08 -0.06 -0.04 7.38 6.22 3g16A1 PHE 51 HZ -0.98 -0.01 -0.05 -0.04 7.32 6.23 3g16A1 ARG 52 H -0.03 0.22 0.04 -0.55 8.46 8.13 3g16A1 ARG 52 HA -0.11 0.13 0.73 -0.75 4.34 4.34 3g16A1 ARG 52 HB2 -0.06 -0.01 0.19 -0.04 1.90 1.98 3g16A1 ARG 52 HB3 -0.06 0.02 0.02 -0.04 1.80 1.74 3g16A1 ARG 52 HG2 -0.06 0.01 -0.10 -0.04 1.67 1.48 3g16A1 ARG 52 HG3 -0.04 0.00 -0.26 -0.04 1.67 1.34 3g16A1 ARG 52 HD2 -0.02 0.02 0.01 -0.04 3.22 3.18 3g16A1 ARG 52 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.13 3g16A1 GLY 53 H -0.14 0.63 0.24 -0.55 8.43 8.62 3g16A1 GLY 53 HA2 -0.11 0.11 0.42 -0.51 4.01 3.91 3g16A1 GLY 53 HA3 -0.11 0.06 0.79 -0.51 4.01 4.24 3g16A1 ALA 54 H -0.13 0.63 0.25 -0.55 8.40 8.59 3g16A1 ALA 54 HA -0.51 0.02 0.37 -0.75 4.34 3.47 3g16A1 ALA 54 HB3 -0.03 0.05 0.06 -0.04 1.41 1.44 3g16A1 ALA 55 H -0.10 0.17 -0.13 -0.55 8.40 7.79 3g16A1 ALA 55 HA -0.06 0.10 0.45 -0.75 4.34 4.07 3g16A1 ALA 55 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 3g16A1 GLN 56 H -0.16 0.24 -0.41 -0.55 8.47 7.60 3g16A1 GLN 56 HA -0.17 0.05 0.51 -0.75 4.36 3.98 3g16A1 GLN 56 HB2 -0.18 0.21 -0.21 -0.04 2.15 1.93 3g16A1 GLN 56 HB3 -0.28 -0.05 -0.10 -0.04 2.02 1.55 3g16A1 GLN 56 HG2 -0.12 0.10 0.06 -0.04 2.40 2.39 3g16A1 GLN 56 HG3 -0.15 -0.04 0.01 -0.04 2.39 2.17 3g16A1 GLN 56 HE21 -0.09 -0.12 0.05 -0.04 6.97 6.77 3g16A1 GLN 56 HE22 -0.11 0.62 0.31 -0.04 7.69 8.47 3g16A1 ILE 57 H -0.26 0.56 -0.16 -0.55 8.25 7.84 3g16A1 ILE 57 HA -0.41 0.02 0.42 -0.75 4.18 3.45 3g16A1 ILE 57 HB -0.42 0.14 0.08 -0.04 1.89 1.65 3g16A1 ILE 57 HG12 -0.01 -0.07 -0.05 -0.04 1.49 1.32 3g16A1 ILE 57 HG13 -0.21 0.14 -0.14 -0.04 1.21 0.96 3g16A1 ILE 57 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 3g16A1 ILE 57 HD13 -0.63 -0.03 -0.33 -0.04 0.88 -0.16 3g16A1 ALA 58 H -0.14 0.58 -0.23 -0.55 8.40 8.06 3g16A1 ALA 58 HA 0.09 0.02 0.23 -0.75 4.34 3.92 3g16A1 ALA 58 HB3 0.04 0.00 0.11 -0.04 1.41 1.52 3g16A1 HIS 59 H -0.05 0.53 -0.19 -0.55 8.41 8.16 3g16A1 HIS 59 HA -0.08 -0.02 0.39 -0.75 4.63 4.17 3g16A1 HIS 59 HB2 -0.12 0.08 0.15 -0.04 3.26 3.33 3g16A1 HIS 59 HB3 -0.22 0.07 0.14 -0.04 3.20 3.15 3g16A1 HIS 59 HD2 -0.15 0.02 -0.06 -0.04 6.97 6.74 3g16A1 HIS 59 HE1 -0.04 0.00 0.00 -0.04 7.75 7.66 3g16A1 ARG 60 H -0.40 0.60 -0.24 -0.55 8.46 7.87 3g16A1 ARG 60 HA -0.41 -0.00 0.44 -0.75 4.34 3.61 3g16A1 ARG 60 HB2 -1.27 0.13 0.14 -0.04 1.90 0.86 3g16A1 ARG 60 HB3 -0.91 -0.04 0.04 -0.04 1.80 0.86 3g16A1 ARG 60 HG2 -0.53 -0.04 -0.00 -0.04 1.67 1.06 3g16A1 ARG 60 HG3 -0.50 -0.03 0.03 -0.04 1.67 1.12 3g16A1 ARG 60 HD2 -1.83 -0.00 -0.08 -0.04 3.22 1.26 3g16A1 ARG 60 HD3 -1.20 0.05 -0.03 -0.04 3.22 1.99 3g16A1 TRP 61 H -0.25 0.58 -0.13 -0.55 7.97 7.63 3g16A1 TRP 61 HA 0.05 0.01 0.44 -0.75 4.62 4.36 3g16A1 TRP 61 HB2 -0.12 0.10 0.05 -0.04 3.23 3.22 3g16A1 TRP 61 HB3 -0.19 -0.02 0.01 -0.04 3.23 2.98 3g16A1 TRP 61 HD1 -0.09 -0.01 -0.16 -0.04 7.22 6.92 3g16A1 TRP 61 HE1 0.12 -0.05 -0.12 -0.04 10.20 10.11 3g16A1 TRP 61 HE3 0.11 -0.01 -0.14 -0.04 7.59 7.51 3g16A1 TRP 61 HZ2 -0.25 -0.03 -0.11 -0.04 7.44 7.01 3g16A1 TRP 61 HZ3 -0.12 0.01 -0.11 -0.04 7.13 6.87 3g16A1 TRP 61 HH2 0.02 0.01 -0.11 -0.04 7.19 7.07 3g16A1 ARG 62 H 0.07 0.60 -0.18 -0.55 8.46 8.39 3g16A1 ARG 62 HA 0.10 0.05 0.46 -0.75 4.34 4.20 3g16A1 ARG 62 HB2 0.06 -0.02 0.05 -0.04 1.90 1.95 3g16A1 ARG 62 HB3 -0.03 0.13 0.19 -0.04 1.80 2.05 3g16A1 ARG 62 HG2 0.01 -0.06 -0.17 -0.04 1.67 1.41 3g16A1 ARG 62 HG3 0.05 0.10 0.11 -0.04 1.67 1.88 3g16A1 ARG 62 HD2 0.07 -0.07 0.02 -0.04 3.22 3.20 3g16A1 ARG 62 HD3 0.06 0.01 0.01 -0.04 3.22 3.25 3g16A1 THR 63 H -0.14 0.55 -0.18 -0.55 8.28 7.96 3g16A1 THR 63 HA -0.07 0.00 0.41 -0.75 4.39 3.98 3g16A1 THR 63 HB -0.17 0.00 0.18 -0.04 4.32 4.29 3g16A1 THR 63 HG23 -0.09 -0.03 -0.06 -0.04 1.22 0.99 3g16A1 ALA 64 H 0.12 0.51 -0.20 -0.55 8.40 8.29 3g16A1 ALA 64 HA 0.09 0.00 0.42 -0.75 4.34 4.10 3g16A1 ALA 64 HB3 0.35 0.04 0.08 -0.04 1.41 1.84 3g16A1 VAL 65 H 0.18 0.63 -0.07 -0.55 8.24 8.43 3g16A1 VAL 65 HA 0.03 -0.06 0.56 -0.75 4.13 3.90 3g16A1 VAL 65 HB 0.10 0.08 0.20 -0.04 2.12 2.47 3g16A1 VAL 65 HG13 0.07 0.01 -0.09 -0.04 0.97 0.91 3g16A1 VAL 65 HG23 0.22 0.11 0.07 -0.04 0.95 1.31 3g16A1 GLU 66 H 0.04 0.46 -0.15 -0.55 8.60 8.40 3g16A1 GLU 66 HA 0.02 0.05 0.35 -0.75 4.29 3.96 3g16A1 GLU 66 HB2 0.00 0.03 0.19 -0.04 2.09 2.26 3g16A1 GLU 66 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 3g16A1 GLU 66 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 3g16A1 GLU 66 HG3 0.03 0.16 0.11 -0.04 2.34 2.60 3g16A1 THR 67 H 0.02 0.49 -0.07 -0.55 8.28 8.17 3g16A1 THR 67 HA 0.01 0.16 0.64 -0.75 4.39 4.44 3g16A1 THR 67 HB 0.01 -0.04 0.04 -0.04 4.32 4.28 3g16A1 THR 67 HG23 -0.01 0.00 0.01 -0.04 1.22 1.19 3g16A1 LEU 68 H 0.02 0.59 0.12 -0.55 8.37 8.55 3g16A1 LEU 68 HA 0.00 0.19 0.81 -0.75 4.35 4.61 3g16A1 LEU 68 HB2 0.02 0.06 0.09 -0.04 1.64 1.77 3g16A1 LEU 68 HB3 -0.02 -0.13 0.07 -0.04 1.64 1.52 3g16A1 LEU 68 HG 0.04 -0.00 0.02 -0.04 1.64 1.66 3g16A1 LEU 68 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 3g16A1 LEU 68 HD23 0.01 0.02 -0.12 -0.04 0.89 0.76 3g16A1 GLY 69 H 0.01 0.42 -0.11 -0.55 8.43 8.21 3g16A1 GLY 69 HA2 0.02 0.24 0.39 -0.51 4.01 4.14 3g16A1 GLY 69 HA3 0.00 -0.06 0.62 -0.51 4.01 4.06 3g16A1 SER 70 H -0.05 0.16 -0.14 -0.55 8.46 7.90 3g16A1 SER 70 HA -0.18 0.23 0.38 -0.75 4.49 4.17 3g16A1 SER 70 HB2 -0.36 -0.02 -0.17 -0.04 3.95 3.37 3g16A1 SER 70 HB3 -1.67 -0.04 -0.14 -0.04 3.93 2.05 3g16A1 TYR 71 H -0.19 0.44 0.35 -0.55 8.29 8.33 3g16A1 TYR 71 HA -0.03 0.11 0.65 -0.75 4.56 4.54 3g16A1 TYR 71 HB2 -0.04 0.18 0.03 -0.04 3.06 3.19 3g16A1 TYR 71 HB3 0.04 -0.11 0.17 -0.04 2.98 3.04 3g16A1 TYR 71 HD2 0.10 0.01 -0.13 -0.04 7.15 7.08 3g16A1 TYR 71 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.84 3g16A1 TRP 72 H 0.03 0.20 0.15 -0.55 7.97 7.80 3g16A1 TRP 72 HA 0.15 0.41 1.16 -0.75 4.62 5.59 3g16A1 TRP 72 HB2 -0.29 -0.01 0.05 -0.04 3.23 2.94 3g16A1 TRP 72 HB3 0.02 -0.00 -0.08 -0.04 3.23 3.12 3g16A1 TRP 72 HD1 -0.39 0.01 -0.18 -0.04 7.22 6.62 3g16A1 TRP 72 HE1 -1.22 0.00 -0.14 -0.04 10.20 8.81 3g16A1 TRP 72 HE3 -0.44 0.00 -0.21 -0.04 7.59 6.90 3g16A1 TRP 72 HZ2 -1.50 0.01 -0.11 -0.04 7.44 5.80 3g16A1 TRP 72 HZ3 -0.30 0.22 -0.23 -0.04 7.13 6.78 3g16A1 TRP 72 HH2 -0.30 0.03 -0.04 -0.04 7.19 6.84 3g16A1 THR 73 H 0.44 0.46 0.39 -0.55 8.28 9.03 3g16A1 THR 73 HA 0.29 0.19 0.96 -0.75 4.39 5.08 3g16A1 THR 73 HB 0.24 0.07 -0.04 -0.04 4.32 4.55 3g16A1 THR 73 HG23 0.47 0.02 -0.19 -0.04 1.22 1.48 3g16A1 ILE 74 H 0.08 0.21 0.13 -0.55 8.25 8.12 3g16A1 ILE 74 HA 0.00 0.14 0.84 -0.75 4.18 4.41 3g16A1 ILE 74 HB -0.07 0.00 0.16 -0.04 1.89 1.93 3g16A1 ILE 74 HG12 -0.98 0.03 -0.06 -0.04 1.49 0.44 3g16A1 ILE 74 HG13 -0.49 -0.02 -0.08 -0.04 1.21 0.58 3g16A1 ILE 74 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.65 3g16A1 ILE 74 HD13 -0.31 0.00 -0.09 -0.04 0.88 0.44 3g16A1 ASP 75 H 0.10 0.70 0.39 -0.55 8.40 9.04 3g16A1 ASP 75 HA 0.06 0.15 0.78 -0.75 4.63 4.87 3g16A1 ASP 75 HB2 0.04 0.00 -0.14 -0.04 2.71 2.58 3g16A1 ASP 75 HB3 0.04 -0.01 -0.02 -0.04 2.70 2.66 3g16A1 ALA 76 H 0.04 0.42 0.34 -0.55 8.40 8.66 3g16A1 ALA 76 HA 0.02 0.15 0.49 -0.75 4.34 4.24 3g16A1 ALA 76 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 3g16A1 LEU 77 H 0.02 0.28 0.12 -0.55 8.37 8.23 3g16A1 LEU 77 HA 0.04 0.25 1.05 -0.75 4.35 4.93 3g16A1 LEU 77 HB2 -0.00 0.01 -0.17 -0.04 1.64 1.44 3g16A1 LEU 77 HB3 0.01 -0.01 0.09 -0.04 1.64 1.69 3g16A1 LEU 77 HG 0.02 -0.03 -0.21 -0.04 1.64 1.38 3g16A1 LEU 77 HD13 0.05 0.03 -0.00 -0.04 0.93 0.96 3g16A1 LEU 77 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.81 3g16A1 VAL 78 H 0.05 0.77 0.37 -0.55 8.24 8.88 3g16A1 VAL 78 HA 0.02 0.14 0.90 -0.75 4.13 4.44 3g16A1 VAL 78 HB 0.04 -0.07 0.23 -0.04 2.12 2.28 3g16A1 VAL 78 HG13 0.02 0.01 -0.08 -0.04 0.97 0.87 3g16A1 VAL 78 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 3g16A1 ILE 79 H 0.01 0.24 0.19 -0.55 8.25 8.14 3g16A1 ILE 79 HA 0.03 0.23 1.16 -0.75 4.18 4.85 3g16A1 ILE 79 HB -0.01 -0.05 0.12 -0.04 1.89 1.91 3g16A1 ILE 79 HG12 0.03 0.06 -0.08 -0.04 1.49 1.46 3g16A1 ILE 79 HG13 0.02 -0.11 -0.48 -0.04 1.21 0.60 3g16A1 ILE 79 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.71 3g16A1 ILE 79 HD13 -0.01 0.04 -0.01 -0.04 0.88 0.87 3g16A1 ASP 80 H 0.02 0.82 0.32 -0.55 8.40 9.01 3g16A1 ASP 80 HA -0.00 0.12 0.92 -0.75 4.63 4.92 3g16A1 ASP 80 HB2 0.02 0.05 -0.06 -0.04 2.71 2.68 3g16A1 ASP 80 HB3 0.03 0.03 0.21 -0.04 2.70 2.93 3g16A1 ALA 81 H -0.02 0.23 0.13 -0.55 8.40 8.19 3g16A1 ALA 81 HA -0.05 0.16 0.52 -0.75 4.34 4.21 3g16A1 ALA 81 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 3g16A1 GLU 82 H -0.01 0.02 -0.17 -0.55 8.60 7.89 3g16A1 GLU 82 HA -0.00 0.16 0.56 -0.75 4.29 4.25 3g16A1 GLU 82 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.12 3g16A1 GLU 82 HB3 0.00 -0.05 0.06 -0.04 1.99 1.95 3g16A1 GLU 82 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.28 3g16A1 GLU 82 HG3 0.00 0.05 -0.17 -0.04 2.34 2.18 3g16A1 THR 83 H 0.01 0.01 -0.20 -0.55 8.28 7.55 3g16A1 THR 83 HA 0.02 0.26 0.77 -0.75 4.39 4.68 3g16A1 THR 83 HB 0.03 0.05 0.05 -0.04 4.32 4.42 3g16A1 THR 83 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 3g16A1 ALA 84 H 0.00 0.15 -0.12 -0.55 8.40 7.89 3g16A1 ALA 84 HA -0.03 -0.00 0.33 -0.75 4.34 3.88 3g16A1 ALA 84 HB3 0.04 0.04 0.06 -0.04 1.41 1.50 3g16A1 GLU 85 H 0.05 0.29 0.12 -0.55 8.60 8.51 3g16A1 GLU 85 HA 0.23 0.22 1.02 -0.75 4.29 5.00 3g16A1 GLU 85 HB2 0.07 -0.13 -0.02 -0.04 2.09 1.97 3g16A1 GLU 85 HB3 0.10 0.06 0.14 -0.04 1.99 2.24 3g16A1 GLU 85 HG2 0.10 0.02 0.05 -0.04 2.34 2.48 3g16A1 GLU 85 HG3 0.08 0.18 -0.42 -0.04 2.34 2.13 3g16A1 ALA 86 H 0.17 0.72 0.44 -0.55 8.40 9.19 3g16A1 ALA 86 HA 0.09 0.17 0.91 -0.75 4.34 4.76 3g16A1 ALA 86 HB3 0.18 -0.01 0.06 -0.04 1.41 1.60 3g16A1 ALA 87 H 0.08 0.64 0.46 -0.55 8.40 9.04 3g16A1 ALA 87 HA 0.13 0.33 1.01 -0.75 4.34 5.05 3g16A1 ALA 87 HB3 0.07 -0.02 0.05 -0.04 1.41 1.47 3g16A1 ILE 88 H 0.20 0.59 0.37 -0.55 8.25 8.85 3g16A1 ILE 88 HA 0.10 0.29 1.15 -0.75 4.18 4.97 3g16A1 ILE 88 HB 0.38 -0.05 0.07 -0.04 1.89 2.25 3g16A1 ILE 88 HG12 0.08 0.03 -0.13 -0.04 1.49 1.43 3g16A1 ILE 88 HG13 0.16 -0.09 -0.34 -0.04 1.21 0.91 3g16A1 ILE 88 HG23 0.08 0.02 -0.14 -0.04 0.93 0.84 3g16A1 ILE 88 HD13 0.19 -0.00 -0.11 -0.04 0.88 0.92 3g16A1 GLU 89 H 0.07 0.47 0.34 -0.55 8.60 8.93 3g16A1 GLU 89 HA -0.10 0.24 1.09 -0.75 4.29 4.77 3g16A1 GLU 89 HB2 -0.01 -0.02 0.10 -0.04 2.09 2.11 3g16A1 GLU 89 HB3 0.00 -0.13 0.16 -0.04 1.99 1.99 3g16A1 GLU 89 HG2 -0.11 0.05 -0.01 -0.04 2.34 2.24 3g16A1 GLU 89 HG3 -0.13 0.05 0.07 -0.04 2.34 2.29 3g16A1 TRP 90 H -0.55 0.72 0.38 -0.55 7.97 7.97 3g16A1 TRP 90 HA 0.11 0.17 1.10 -0.75 4.62 5.25 3g16A1 TRP 90 HB2 0.36 0.06 0.02 -0.04 3.23 3.62 3g16A1 TRP 90 HB3 0.23 -0.04 -0.18 -0.04 3.23 3.19 3g16A1 TRP 90 HD1 0.23 0.02 -0.24 -0.04 7.22 7.20 3g16A1 TRP 90 HE1 0.27 0.01 -0.48 -0.04 10.20 9.96 3g16A1 TRP 90 HE3 0.22 -0.03 -0.65 -0.04 7.59 7.09 3g16A1 TRP 90 HZ2 0.50 0.06 -0.14 -0.04 7.44 7.82 3g16A1 TRP 90 HZ3 0.12 0.11 -0.25 -0.04 7.13 7.06 3g16A1 TRP 90 HH2 0.14 0.03 -0.26 -0.04 7.19 7.05 3g16A1 THR 91 H 0.49 0.47 0.36 -0.55 8.28 9.05 3g16A1 THR 91 HA 0.16 0.20 1.03 -0.75 4.39 5.03 3g16A1 THR 91 HB 0.00 -0.06 0.11 -0.04 4.32 4.33 3g16A1 THR 91 HG23 -0.93 0.00 -0.21 -0.04 1.22 0.05 3g16A1 HIS 92 H 0.33 0.90 0.31 -0.55 8.41 9.40 3g16A1 HIS 92 HA -0.57 0.14 0.77 -0.75 4.63 4.21 3g16A1 HIS 92 HB2 0.03 -0.03 -0.05 -0.04 3.26 3.17 3g16A1 HIS 92 HB3 0.13 0.03 0.17 -0.04 3.20 3.49 3g16A1 HIS 92 HD2 -0.79 0.10 -0.38 -0.04 6.97 5.85 3g16A1 HIS 92 HE1 0.10 0.02 -0.10 -0.04 7.75 7.73 3g16A1 PHE 93 H 0.03 0.79 0.24 -0.55 8.34 8.86 3g16A1 PHE 93 HA -0.05 0.12 0.84 -0.75 4.62 4.78 3g16A1 PHE 93 HB2 0.01 0.08 0.30 -0.04 3.15 3.50 3g16A1 PHE 93 HB3 -0.03 0.02 0.03 -0.04 3.06 3.03 3g16A1 PHE 93 HD2 0.07 0.11 -0.04 -0.04 7.28 7.38 3g16A1 PHE 93 HE2 0.06 -0.02 -0.08 -0.04 7.38 7.31 3g16A1 PHE 93 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.24 3g16A1 LYS 94 H -0.08 0.60 0.12 -0.55 8.42 8.51 3g16A1 LYS 94 HA -0.10 0.07 0.52 -0.75 4.32 4.05 3g16A1 LYS 94 HB2 -0.12 -0.03 0.13 -0.04 1.87 1.81 3g16A1 LYS 94 HB3 -0.10 -0.00 0.08 -0.04 1.79 1.72 3g16A1 LYS 94 HG2 -0.43 -0.00 -0.11 -0.04 1.46 0.87 3g16A1 LYS 94 HG3 -0.62 0.02 -0.24 -0.04 1.46 0.58 3g16A1 LYS 94 HD2 -0.19 -0.02 -0.13 -0.04 1.69 1.31 3g16A1 LYS 94 HD3 -0.14 0.01 -0.06 -0.04 1.68 1.46 3g16A1 LYS 94 HE2 -0.28 -0.00 -0.09 -0.04 2.99 2.57 3g16A1 LYS 94 HE3 -0.44 -0.01 -0.11 -0.04 2.99 2.39 3g16A1 THR 95 H 0.00 0.43 -0.27 -0.55 8.28 7.90 3g16A1 THR 95 HA 0.02 -0.04 0.10 -0.75 4.39 3.72 3g16A1 THR 95 HB -0.01 0.04 0.18 -0.04 4.32 4.49 3g16A1 THR 95 HG23 -0.05 -0.02 -0.05 -0.04 1.22 1.06 3g16A1 ASN 96 H -0.01 0.72 0.01 -0.55 8.53 8.70 3g16A1 ASN 96 HA -0.01 0.06 0.37 -0.75 4.76 4.42 3g16A1 ASN 96 HB2 -0.01 0.06 -0.06 -0.04 2.88 2.84 3g16A1 ASN 96 HB3 -0.00 -0.02 0.06 -0.04 2.79 2.79 3g16A1 ASN 96 HD21 0.00 0.01 -0.16 -0.04 7.03 6.84 3g16A1 ASN 96 HD22 0.00 0.15 -0.33 -0.04 7.74 7.53 3g16A1 GLN 97 H -0.02 0.34 -0.33 -0.55 8.47 7.92 3g16A1 GLN 97 HA -0.01 0.16 0.78 -0.75 4.36 4.54 3g16A1 GLN 97 HB2 -0.03 0.02 0.04 -0.04 2.15 2.14 3g16A1 GLN 97 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.01 3g16A1 GLN 97 HG2 -0.01 0.03 -0.03 -0.04 2.40 2.36 3g16A1 GLN 97 HG3 -0.01 -0.02 -0.09 -0.04 2.39 2.22 3g16A1 GLN 97 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 3g16A1 GLN 97 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 3g16A1 ASP 98 H -0.01 0.43 -0.20 -0.55 8.40 8.08 3g16A1 ASP 98 HA 0.01 0.03 0.27 -0.75 4.63 4.19 3g16A1 ASP 98 HB2 -0.00 0.01 -0.10 -0.04 2.71 2.57 3g16A1 ASP 98 HB3 -0.00 0.11 0.17 -0.04 2.70 2.93 3g16A1 LYS 99 H -0.01 0.35 -0.10 -0.55 8.42 8.11 3g16A1 LYS 99 HA -0.01 0.20 0.88 -0.75 4.32 4.63 3g16A1 LYS 99 HB2 -0.06 -0.07 -0.02 -0.04 1.87 1.67 3g16A1 LYS 99 HB3 -0.06 -0.00 -0.00 -0.04 1.79 1.68 3g16A1 LYS 99 HG2 -0.02 0.04 -0.07 -0.04 1.46 1.37 3g16A1 LYS 99 HG3 -0.02 0.23 -0.51 -0.04 1.46 1.12 3g16A1 LYS 99 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.64 3g16A1 LYS 99 HD3 -0.04 -0.06 -0.05 -0.04 1.68 1.49 3g16A1 LYS 99 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 3g16A1 LYS 99 HE3 -0.02 0.02 0.00 -0.04 2.99 2.94 3g16A1 VAL 100 H -0.04 0.28 0.16 -0.55 8.24 8.09 3g16A1 VAL 100 HA -0.13 0.18 0.95 -0.75 4.13 4.37 3g16A1 VAL 100 HB -0.04 0.00 0.09 -0.04 2.12 2.13 3g16A1 VAL 100 HG13 -0.28 -0.02 -0.17 -0.04 0.97 0.47 3g16A1 VAL 100 HG23 0.15 0.01 -0.21 -0.04 0.95 0.86 3g16A1 LEU 101 H -0.16 0.67 0.24 -0.55 8.37 8.58 3g16A1 LEU 101 HA -0.10 0.18 0.84 -0.75 4.35 4.52 3g16A1 LEU 101 HB2 -0.15 0.04 -0.01 -0.04 1.64 1.48 3g16A1 LEU 101 HB3 -0.05 0.00 0.15 -0.04 1.64 1.70 3g16A1 LEU 101 HG 0.08 -0.03 -0.29 -0.04 1.64 1.36 3g16A1 LEU 101 HD13 -0.30 -0.01 0.01 -0.04 0.93 0.59 3g16A1 LEU 101 HD23 -0.45 -0.01 -0.09 -0.04 0.89 0.30 3g16A1 ARG 102 H -0.13 0.22 0.17 -0.55 8.46 8.16 3g16A1 ARG 102 HA -0.26 0.21 1.12 -0.75 4.34 4.66 3g16A1 ARG 102 HB2 -0.17 -0.02 0.13 -0.04 1.90 1.80 3g16A1 ARG 102 HB3 -0.23 0.08 0.20 -0.04 1.80 1.80 3g16A1 ARG 102 HG2 -0.16 -0.01 -0.07 -0.04 1.67 1.39 3g16A1 ARG 102 HG3 -0.13 -0.02 -0.13 -0.04 1.67 1.36 3g16A1 ARG 102 HD2 -0.09 0.00 -0.01 -0.04 3.22 3.09 3g16A1 ARG 102 HD3 -0.08 0.01 -0.03 -0.04 3.22 3.08 3g16A1 GLY 103 H -1.15 0.63 0.40 -0.55 8.43 7.76 3g16A1 GLY 103 HA2 -0.40 -0.03 0.57 -0.51 4.01 3.64 3g16A1 GLY 103 HA3 -1.06 0.20 0.52 -0.51 4.01 3.15 3g16A1 ALA 104 H 0.02 0.59 0.37 -0.55 8.40 8.83 3g16A1 ALA 104 HA -0.12 0.29 1.06 -0.75 4.34 4.82 3g16A1 ALA 104 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 3g16A1 GLU 105 H 0.36 0.54 0.42 -0.55 8.60 9.38 3g16A1 GLU 105 HA 0.45 0.27 0.96 -0.75 4.29 5.22 3g16A1 GLU 105 HB2 0.21 0.05 -0.10 -0.04 2.09 2.21 3g16A1 GLU 105 HB3 0.60 -0.02 -0.13 -0.04 1.99 2.41 3g16A1 GLU 105 HG2 0.55 0.02 0.05 -0.04 2.34 2.92 3g16A1 GLU 105 HG3 0.25 -0.02 -0.22 -0.04 2.34 2.31 3g16A1 CYS 106 H 0.26 0.58 0.38 -0.55 8.50 9.18 3g16A1 CYS 106 HA 0.13 0.20 1.04 -0.75 4.58 5.20 3g16A1 CYS 106 HB2 0.16 -0.04 0.19 -0.04 2.97 3.24 3g16A1 CYS 106 HB3 0.11 0.04 0.04 -0.04 2.97 3.12 3g16A1 VAL 107 H 0.10 0.81 0.41 -0.55 8.24 9.00 3g16A1 VAL 107 HA -0.03 0.29 1.11 -0.75 4.13 4.75 3g16A1 VAL 107 HB 0.09 -0.11 0.10 -0.04 2.12 2.16 3g16A1 VAL 107 HG13 -0.28 0.00 -0.16 -0.04 0.97 0.49 3g16A1 VAL 107 HG23 0.08 0.00 -0.26 -0.04 0.95 0.73 3g16A1 GLU 108 H -0.04 0.61 0.35 -0.55 8.60 8.97 3g16A1 GLU 108 HA 0.09 0.22 1.15 -0.75 4.29 5.00 3g16A1 GLU 108 HB2 0.02 -0.12 0.13 -0.04 2.09 2.08 3g16A1 GLU 108 HB3 0.06 0.14 0.04 -0.04 1.99 2.19 3g16A1 GLU 108 HG2 0.08 0.05 -0.03 -0.04 2.34 2.39 3g16A1 GLU 108 HG3 0.06 -0.05 -0.11 -0.04 2.34 2.20 3g16A1 PHE 109 H 0.28 0.67 0.35 -0.55 8.34 9.08 3g16A1 PHE 109 HA -0.01 0.07 0.96 -0.75 4.62 4.89 3g16A1 PHE 109 HB2 0.00 0.19 0.06 -0.04 3.15 3.35 3g16A1 PHE 109 HB3 -0.01 -0.01 -0.24 -0.04 3.06 2.77 3g16A1 PHE 109 HD2 -0.02 0.07 -0.46 -0.04 7.28 6.83 3g16A1 PHE 109 HE2 -0.03 0.02 -0.19 -0.04 7.38 7.14 3g16A1 PHE 109 HZ -0.03 -0.11 -0.20 -0.04 7.32 6.94 3g16A1 ASP 110 H 0.07 0.68 0.27 -0.55 8.40 8.87 3g16A1 ASP 110 HA 0.06 0.13 0.76 -0.75 4.63 4.83 3g16A1 ASP 110 HB2 0.03 0.05 0.08 -0.04 2.71 2.83 3g16A1 ASP 110 HB3 0.05 0.00 0.18 -0.04 2.70 2.89 3g16A1 ARG 111 H 0.06 0.29 0.11 -0.55 8.46 8.37 3g16A1 ARG 111 HA 0.05 0.04 0.30 -0.75 4.34 3.98 3g16A1 ARG 111 HB2 0.03 -0.04 0.13 -0.04 1.90 1.98 3g16A1 ARG 111 HB3 0.02 0.14 0.09 -0.04 1.80 2.01 3g16A1 ARG 111 HG2 0.03 -0.02 0.04 -0.04 1.67 1.68 3g16A1 ARG 111 HG3 0.06 0.01 0.07 -0.04 1.67 1.77 3g16A1 ARG 111 HD2 0.03 -0.08 0.04 -0.04 3.22 3.17 3g16A1 ARG 111 HD3 0.02 0.13 -0.08 -0.04 3.22 3.25 3g16A1 ALA 112 H 0.04 0.03 -0.22 -0.55 8.40 7.69 3g16A1 ALA 112 HA 0.02 0.16 0.35 -0.75 4.34 4.12 3g16A1 ALA 112 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 3g16A1 SER 113 H 0.05 0.10 -0.33 -0.55 8.46 7.73 3g16A1 SER 113 HA 0.02 0.26 0.94 -0.75 4.49 4.97 3g16A1 SER 113 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 3g16A1 SER 113 HB3 0.03 -0.00 -0.10 -0.04 3.93 3.81 3g16A1 GLY 114 H 0.07 0.47 0.12 -0.55 8.43 8.55 3g16A1 GLY 114 HA2 0.08 -0.02 0.25 -0.51 4.01 3.81 3g16A1 GLY 114 HA3 0.05 0.08 0.52 -0.51 4.01 4.15 3g16A1 LEU 115 H 0.10 0.01 -0.11 -0.55 8.37 7.82 3g16A1 LEU 115 HA 0.07 0.25 0.74 -0.75 4.35 4.65 3g16A1 LEU 115 HB2 0.02 -0.13 -0.24 -0.04 1.64 1.24 3g16A1 LEU 115 HB3 -0.05 0.06 -0.43 -0.04 1.64 1.18 3g16A1 LEU 115 HG 0.04 0.00 -0.46 -0.04 1.64 1.18 3g16A1 LEU 115 HD13 0.02 0.01 -0.24 -0.04 0.93 0.68 3g16A1 LEU 115 HD23 0.02 0.06 -0.15 -0.04 0.89 0.78 3g16A1 ILE 116 H -0.35 0.74 0.34 -0.55 8.25 8.44 3g16A1 ILE 116 HA -0.66 0.10 0.63 -0.75 4.18 3.49 3g16A1 ILE 116 HB -0.84 0.06 0.11 -0.04 1.89 1.17 3g16A1 ILE 116 HG12 -1.04 -0.03 -0.11 -0.04 1.49 0.28 3g16A1 ILE 116 HG13 -0.68 0.03 0.01 -0.04 1.21 0.53 3g16A1 ILE 116 HG23 -0.24 -0.00 -0.18 -0.04 0.93 0.47 3g16A1 ILE 116 HD13 -0.62 -0.02 -0.13 -0.04 0.88 0.07 3g16A1 ARG 117 H -0.15 0.70 0.45 -0.55 8.46 8.90 3g16A1 ARG 117 HA 0.03 0.10 0.98 -0.75 4.34 4.70 3g16A1 ARG 117 HB2 0.02 -0.01 0.06 -0.04 1.90 1.93 3g16A1 ARG 117 HB3 0.01 -0.08 -0.04 -0.04 1.80 1.65 3g16A1 ARG 117 HG2 -0.00 0.08 -0.33 -0.04 1.67 1.38 3g16A1 ARG 117 HG3 0.02 0.01 -0.26 -0.04 1.67 1.40 3g16A1 ARG 117 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 3g16A1 ARG 117 HD3 0.04 -0.05 -0.17 -0.04 3.22 3.00 3g16A1 GLU 118 H -0.07 0.32 0.29 -0.55 8.60 8.59 3g16A1 GLU 118 HA -0.01 0.29 0.80 -0.75 4.29 4.62 3g16A1 GLU 118 HB2 0.08 0.07 -0.23 -0.04 2.09 1.97 3g16A1 GLU 118 HB3 0.05 -0.11 -0.00 -0.04 1.99 1.89 3g16A1 GLU 118 HG2 0.14 -0.04 -0.26 -0.04 2.34 2.14 3g16A1 GLU 118 HG3 0.28 0.13 0.10 -0.04 2.34 2.81 3g16A1 ILE 119 H -0.12 0.62 0.42 -0.55 8.25 8.62 3g16A1 ILE 119 HA -0.11 0.33 1.03 -0.75 4.18 4.68 3g16A1 ILE 119 HB -1.00 -0.05 0.11 -0.04 1.89 0.91 3g16A1 ILE 119 HG12 -0.14 0.04 -0.06 -0.04 1.49 1.29 3g16A1 ILE 119 HG13 -0.10 -0.10 -0.43 -0.04 1.21 0.54 3g16A1 ILE 119 HG23 -0.29 0.01 -0.15 -0.04 0.93 0.45 3g16A1 ILE 119 HD13 -0.10 0.00 -0.14 -0.04 0.88 0.60 3g16A1 ARG 120 H -0.03 0.66 0.33 -0.55 8.46 8.87 3g16A1 ARG 120 HA -0.15 0.11 0.86 -0.75 4.34 4.41 3g16A1 ARG 120 HB2 0.06 -0.07 0.19 -0.04 1.90 2.04 3g16A1 ARG 120 HB3 -0.25 0.02 -0.00 -0.04 1.80 1.53 3g16A1 ARG 120 HG2 -0.10 0.05 -0.10 -0.04 1.67 1.47 3g16A1 ARG 120 HG3 -0.00 -0.02 -0.26 -0.04 1.67 1.35 3g16A1 ARG 120 HD2 -0.83 -0.02 -0.06 -0.04 3.22 2.27 3g16A1 ARG 120 HD3 -0.34 0.02 -0.09 -0.04 3.22 2.76 3g16A1 ALA 121 H -0.28 0.59 0.19 -0.55 8.40 8.36 3g16A1 ALA 121 HA 0.20 0.18 1.08 -0.75 4.34 5.05 3g16A1 ALA 121 HB3 0.38 0.01 0.03 -0.04 1.41 1.78 3g16A1 PHE 122 H 0.46 0.72 0.49 -0.55 8.34 9.46 3g16A1 PHE 122 HA -0.01 0.11 0.82 -0.75 4.62 4.79 3g16A1 PHE 122 HB2 0.08 -0.02 0.07 -0.04 3.15 3.25 3g16A1 PHE 122 HB3 0.05 0.02 0.07 -0.04 3.06 3.16 3g16A1 PHE 122 HD2 0.06 0.07 -0.04 -0.04 7.28 7.32 3g16A1 PHE 122 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.24 3g16A1 PHE 122 HZ -0.05 -0.02 -0.11 -0.04 7.32 7.09 3g16A1 TYR 123 H 0.25 0.21 0.23 -0.55 8.29 8.42 3g16A1 TYR 123 HA 0.03 0.22 1.15 -0.75 4.56 5.22 3g16A1 TYR 123 HB2 0.11 -0.00 0.06 -0.04 3.06 3.18 3g16A1 TYR 123 HB3 0.09 0.07 -0.08 -0.04 2.98 3.01 3g16A1 TYR 123 HD2 0.30 0.08 -0.30 -0.04 7.15 7.19 3g16A1 TYR 123 HE2 0.31 0.02 -0.14 -0.04 6.85 6.99 3g16A1 ALA 124 H -0.03 0.78 0.33 -0.55 8.40 8.94 3g16A1 ALA 124 HA 0.02 0.09 0.65 -0.75 4.34 4.34 3g16A1 ALA 124 HB3 -0.07 -0.03 0.14 -0.04 1.41 1.41 3g16A1 SER 125 H 0.12 0.52 -0.33 -0.55 8.46 8.23 3g16A1 SER 125 HA 0.04 0.19 0.85 -0.75 4.49 4.82 3g16A1 SER 125 HB2 0.12 -0.05 -0.15 -0.04 3.95 3.83 3g16A1 SER 125 HB3 0.20 -0.04 -0.01 -0.04 3.93 4.04 3g16A1 PRO 126 HA 0.03 0.03 0.46 -0.51 4.44 4.45 3g16A1 PRO 126 HB2 0.02 0.11 -0.04 -0.04 2.28 2.33 3g16A1 PRO 126 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 3g16A1 PRO 126 HG2 0.02 0.03 -0.02 -0.04 2.03 2.03 3g16A1 PRO 126 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 3g16A1 PRO 126 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 3g16A1 PRO 126 HD3 0.02 0.15 0.15 -0.04 3.65 3.93 3g16A1 GLN 127 H 0.02 0.06 0.15 -0.55 8.47 8.16 3g16A1 GLN 127 HA 0.03 0.03 0.41 -0.75 4.36 4.08 3g16A1 GLN 127 HB2 0.02 -0.04 0.10 -0.04 2.15 2.18 3g16A1 GLN 127 HB3 0.02 0.07 0.00 -0.04 2.02 2.07 3g16A1 GLN 127 HG2 0.02 0.03 0.07 -0.04 2.40 2.49 3g16A1 GLN 127 HG3 0.02 -0.04 0.13 -0.04 2.39 2.46 3g16A1 GLN 127 HE21 0.00 -0.00 0.02 -0.04 6.97 6.95 3g16A1 GLN 127 HE22 0.01 -0.01 0.04 -0.04 7.69 7.69 3g16A1 ALA 128 H 0.03 0.08 0.18 -0.55 8.40 8.14 3g16A1 ALA 128 HA 0.02 0.06 0.44 -0.75 4.34 4.11 3g16A1 ALA 128 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 3g16A1 GLU 129 H 0.02 0.11 0.16 -0.55 8.60 8.34 3g16A1 GLU 129 HA 0.01 0.04 0.42 -0.75 4.29 4.01 3g16A1 GLU 129 HB2 0.01 -0.00 0.14 -0.04 2.09 2.19 3g16A1 GLU 129 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 3g16A1 GLY 130 H 0.01 0.13 0.14 -0.55 8.43 8.16 3g16A1 GLY 130 HA2 0.01 0.00 0.28 -0.51 4.01 3.79 3g16A1 GLY 130 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 3g16A1 ILE 131 H 0.01 0.29 -0.34 -0.55 8.25 7.66 3g16A1 ILE 131 HA 0.01 0.14 0.89 -0.75 4.18 4.47 3g16A1 ILE 131 HB 0.01 0.04 -0.03 -0.04 1.89 1.88 3g16A1 ILE 131 HG12 0.01 0.16 -0.43 -0.04 1.49 1.20 3g16A1 ILE 131 HG13 0.02 -0.03 -0.10 -0.04 1.21 1.05 3g16A1 ILE 131 HG23 0.01 -0.05 -0.17 -0.04 0.93 0.68 3g16A1 ILE 131 HD13 0.01 0.03 -0.13 -0.04 0.88 0.76 3g16A1 ALA 132 H 0.01 0.19 0.06 -0.55 8.40 8.11 3g16A1 ALA 132 HA 0.00 0.10 0.34 -0.75 4.34 4.02 3g16A1 ALA 132 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 3g16A1 ARG 133 H 0.01 0.12 -0.14 -0.55 8.46 7.89 3g16A1 ARG 133 HA -0.01 0.00 0.92 -0.75 4.34 4.49 3g16A1 ARG 133 HB2 0.00 0.00 0.10 -0.04 1.90 1.96 3g16A1 ARG 133 HB3 -0.03 0.00 -0.05 -0.04 1.80 1.68 3g16A1 ARG 133 HG2 -0.02 0.00 -0.19 -0.04 1.67 1.42 3g16A1 ARG 133 HG3 -0.00 -0.10 -0.18 -0.04 1.67 1.34 3g16A1 ARG 133 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 3g16A1 ARG 133 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.13 3g16A1 LEU 134 H -0.01 0.29 -0.00 -0.55 8.37 8.11 3g16A1 LEU 134 HA 0.02 0.14 0.79 -0.75 4.35 4.55 3g16A1 LEU 134 HB2 0.01 0.01 0.18 -0.04 1.64 1.81 3g16A1 LEU 134 HB3 0.03 0.03 0.10 -0.04 1.64 1.76 3g16A1 LEU 134 HG 0.01 0.03 -0.22 -0.04 1.64 1.42 3g16A1 LEU 134 HD13 0.02 0.04 0.05 -0.04 0.93 1.00 3g16A1 LEU 134 HD23 0.02 0.02 0.03 -0.04 0.89 0.93 3g16A1 GLU 135 H 0.03 0.31 0.15 -0.55 8.60 8.54 3g16A1 GLU 135 HA 0.07 0.17 0.69 -0.75 4.29 4.47 3g16A1 GLU 135 HB2 -0.12 -0.05 0.12 -0.04 2.09 2.00 3g16A1 GLU 135 HB3 -0.14 0.08 -0.24 -0.04 1.99 1.64 3g16A1 GLU 135 HG2 0.01 -0.04 -0.22 -0.04 2.34 2.05 3g16A1 GLU 135 HG3 0.15 0.12 -0.17 -0.04 2.34 2.40 3g16A1 LEU 136 H 0.28 0.13 0.11 -0.55 8.37 8.34 3g16A1 LEU 136 HA 0.00 0.16 0.54 -0.75 4.35 4.30 3g16A1 LEU 136 HB2 -0.14 -0.07 0.07 -0.04 1.64 1.46 3g16A1 LEU 136 HB3 -0.06 0.07 -0.03 -0.04 1.64 1.58 3g16A1 LEU 136 HG -0.06 -0.05 -0.03 -0.04 1.64 1.47 3g16A1 LEU 136 HD13 -0.61 -0.00 -0.06 -0.04 0.93 0.21 3g16A1 LEU 136 HD23 -0.54 -0.01 -0.32 -0.04 0.89 -0.02 3g16A1 GLY 137 H 0.08 0.58 0.17 -0.55 8.43 8.72 3g16A1 GLY 137 HA2 0.11 0.03 0.57 -0.51 4.01 4.21 3g16A1 GLY 137 HA3 0.11 0.03 0.32 -0.51 4.01 3.96 3g16A1 ASP 138 H 0.11 0.16 0.20 -0.55 8.40 8.32 3g16A1 ASP 138 HA 0.09 0.03 0.34 -0.75 4.63 4.34 3g16A1 ASP 138 HB2 0.19 0.16 -0.02 -0.04 2.71 3.00 3g16A1 ASP 138 HB3 0.12 0.02 0.17 -0.04 2.70 2.97 3g16A1 PHE 139 H 0.13 0.23 -0.62 -0.55 8.34 7.53 3g16A1 PHE 139 HA -0.44 0.11 0.54 -0.75 4.62 4.08 3g16A1 PHE 139 HB2 -0.71 0.04 -0.10 -0.04 3.15 2.33 3g16A1 PHE 139 HB3 -0.72 0.01 0.01 -0.04 3.06 2.32 3g16A1 PHE 139 HD2 -2.32 -0.03 -0.19 -0.04 7.28 4.70 3g16A1 PHE 139 HE2 -1.06 0.02 -0.13 -0.04 7.38 6.17 3g16A1 PHE 139 HZ -0.38 0.05 -0.09 -0.04 7.32 6.87 3g16A1 ASP 140 H -0.91 0.22 0.07 -0.55 8.40 7.23 3g16A1 ASP 140 HA -0.19 0.10 0.52 -0.75 4.63 4.31 3g16A1 ASP 140 HB2 -0.22 0.12 0.09 -0.04 2.71 2.65 3g16A1 ASP 140 HB3 -0.42 0.05 0.17 -0.04 2.70 2.46 3g16A1 TYR 141 H -0.04 0.50 0.02 -0.55 8.29 8.21 3g16A1 TYR 141 HA -0.10 0.05 0.24 -0.75 4.56 4.00 3g16A1 TYR 141 HB2 0.03 -0.03 0.06 -0.04 3.06 3.07 3g16A1 TYR 141 HB3 0.08 0.12 -0.19 -0.04 2.98 2.95 3g16A1 TYR 141 HD2 -0.08 0.04 0.00 -0.04 7.15 7.07 3g16A1 TYR 141 HE2 -0.13 0.05 0.01 -0.04 6.85 6.75 3g16A1 ALA 142 H 0.09 0.08 -0.16 -0.55 8.40 7.86 3g16A1 ALA 142 HA 0.10 0.20 0.40 -0.75 4.34 4.29 3g16A1 ALA 142 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 3g16A1 GLY 143 H -0.04 0.03 -0.23 -0.55 8.43 7.64 3g16A1 GLY 143 HA2 -0.01 0.08 0.25 -0.51 4.01 3.83 3g16A1 GLY 143 HA3 -0.06 -0.00 0.28 -0.51 4.01 3.72 3g16A1 ARG 144 H -0.06 0.37 -0.37 -0.55 8.46 7.84 3g16A1 ARG 144 HA 0.02 0.13 0.67 -0.75 4.34 4.40 3g16A1 ARG 144 HB2 -0.12 0.04 0.01 -0.04 1.90 1.79 3g16A1 ARG 144 HB3 0.21 -0.04 0.08 -0.04 1.80 2.01 3g16A1 ARG 144 HG2 -0.31 -0.04 -0.08 -0.04 1.67 1.20 3g16A1 ARG 144 HG3 -0.78 -0.12 -0.07 -0.04 1.67 0.66 3g16A1 ARG 144 HD2 -0.03 0.08 0.01 -0.04 3.22 3.23 3g16A1 ARG 144 HD3 -0.14 -0.03 -0.04 -0.04 3.22 2.97 3g16A1 GLY 145 H 0.11 0.40 -0.38 -0.55 8.43 8.02 3g16A1 GLY 145 HA2 0.09 0.02 0.27 -0.51 4.01 3.87 3g16A1 GLY 145 HA3 0.09 0.06 0.36 -0.51 4.01 4.01 3g16A1 TYR 146 H 0.45 0.30 -0.16 -0.55 8.29 8.34 3g16A1 TYR 146 HA 0.10 0.07 0.60 -0.75 4.56 4.58 3g16A1 TYR 146 HB2 0.37 -0.02 0.00 -0.04 3.06 3.37 3g16A1 TYR 146 HB3 0.24 0.08 -0.05 -0.04 2.98 3.21 3g16A1 TYR 146 HD2 0.23 0.03 -0.16 -0.04 7.15 7.22 3g16A1 TYR 146 HE2 0.15 0.01 -0.05 -0.04 6.85 6.91 3g16A1 ARG 147 H 0.10 0.09 0.11 -0.55 8.46 8.21 3g16A1 ARG 147 HA 0.07 0.07 0.48 -0.75 4.34 4.21 3g16A1 ARG 147 HB2 0.04 -0.04 0.05 -0.04 1.90 1.90 3g16A1 ARG 147 HB3 0.03 0.08 -0.13 -0.04 1.80 1.74 3g16A1 ARG 147 HG2 0.02 0.01 0.05 -0.04 1.67 1.70 3g16A1 ARG 147 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 3g16A1 ARG 147 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 3g16A1 ARG 147 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3g16A1 VAL 148 H 0.04 0.05 0.17 -0.55 8.24 7.95 3g16A1 VAL 148 HA -0.00 0.18 0.80 -0.75 4.13 4.36 3g16A1 VAL 148 HB 0.04 0.00 0.07 -0.04 2.12 2.19 3g16A1 VAL 148 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 3g16A1 VAL 148 HG23 0.10 0.04 -0.21 -0.04 0.95 0.83 3g16A1 THR 149 H 0.02 0.07 0.13 -0.55 8.28 7.95 3g16A1 THR 149 HA -0.00 0.17 0.84 -0.75 4.39 4.65 3g16A1 THR 149 HB 0.00 0.01 0.06 -0.04 4.32 4.36 3g16A1 THR 149 HG23 0.01 -0.01 -0.16 -0.04 1.22 1.02 3g16A1 SER 150 H -0.00 0.11 0.11 -0.55 8.46 8.13 3g16A1 SER 150 HA -0.00 0.12 0.28 -0.75 4.49 4.13 3g16A1 SER 150 HB2 -0.00 0.07 0.13 -0.04 3.95 4.10 3g16A1 SER 150 HB3 -0.00 -0.00 0.13 -0.04 3.93 4.02 3g16A1 PRO 151 HA 0.00 0.16 0.54 -0.51 4.44 4.63 3g16A1 PRO 151 HB2 -0.00 -0.00 0.03 -0.04 2.28 2.26 3g16A1 PRO 151 HB3 -0.00 0.04 0.12 -0.04 2.02 2.14 3g16A1 PRO 151 HG2 -0.00 0.02 0.07 -0.04 2.03 2.08 3g16A1 PRO 151 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 3g16A1 PRO 151 HD2 -0.00 0.05 0.19 -0.04 3.68 3.87 3g16A1 PRO 151 HD3 0.00 0.19 0.13 -0.04 3.65 3.93 3g16A1 ARG 152 H -0.00 -0.02 -0.43 -0.55 8.46 7.46 3g16A1 ARG 152 HA -0.00 0.16 0.57 -0.75 4.34 4.32 3g16A1 ARG 152 HB2 -0.00 -0.03 -0.04 -0.04 1.90 1.79 3g16A1 ARG 152 HB3 -0.00 0.02 0.06 -0.04 1.80 1.84 3g16A1 ARG 152 HG2 -0.00 0.04 -0.06 -0.04 1.67 1.61 3g16A1 ARG 152 HG3 -0.00 -0.05 -0.03 -0.04 1.67 1.54 3g16A1 ARG 152 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3g16A1 ARG 152 HD3 -0.00 0.02 -0.00 -0.04 3.22 3.19 3g16A1 LYS 153 H 0.00 0.39 -0.31 -0.55 8.42 7.95 3g16A1 LYS 153 HA 0.00 0.13 0.78 -0.75 4.32 4.48 3g16A1 LYS 153 HB2 0.00 0.08 0.06 -0.04 1.87 1.97 3g16A1 LYS 153 HB3 0.00 0.05 -0.02 -0.04 1.79 1.78 3g16A1 LYS 153 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 3g16A1 LYS 153 HG3 -0.00 -0.13 -0.07 -0.04 1.46 1.22 3g16A1 LYS 153 HD2 0.00 -0.13 0.04 -0.04 1.69 1.56 3g16A1 LYS 153 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 3g16A1 LYS 153 HE2 0.00 0.03 -0.00 -0.04 2.99 2.98 3g16A1 LYS 153 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 3g16A1 PRO 154 HA 0.00 0.02 0.36 -0.51 4.44 4.32 3g16A1 PRO 154 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 3g16A1 PRO 154 HB3 0.00 0.03 0.06 -0.04 2.02 2.06 3g16A1 PRO 154 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 3g16A1 PRO 154 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 3g16A1 PRO 154 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 3g16A1 PRO 154 HD3 0.00 0.28 0.24 -0.04 3.65 4.13 3g16A1 ALA 155 H 0.00 0.18 0.07 -0.55 8.40 8.12 3g16A1 ALA 155 HA 0.01 0.18 0.59 -0.75 4.34 4.36 3g16A1 ALA 155 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40