============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 11 1.000 -25.616 -14.853 -32.134 -99.200 -91.000 TYR 30 0.840 -20.327 -25.233 -20.830 -99.200 -91.000 HIS 36 0.900 -11.357 -33.366 -30.616 -99.200 -91.000 TRP 45 1.040 -20.074 -22.864 -25.906 -99.200 -91.000 TRP6 45 1.020 -18.112 -22.058 -26.956 -99.200 -91.000 HIS 53 0.900 -26.034 -22.815 -17.649 -99.200 -91.000 HIS 56 0.900 -14.253 -16.990 -16.291 -99.200 -91.000 PHE 57 1.000 -13.018 -20.011 -23.786 -99.200 -91.000 TYR 78 0.840 -19.711 -14.957 -26.327 -99.200 -91.000 PHE 82 1.000 -12.380 -21.472 -30.250 -99.200 -91.000 TYR 88 0.840 -7.204 -22.621 -27.738 -99.200 -91.000 TYR 90 0.840 -16.098 -24.372 -22.785 -99.200 -91.000 HIS 91 0.900 -14.831 -21.102 -15.133 -99.200 -91.000 HIS 95 0.900 -24.394 -22.002 -12.536 -99.200 -91.000 PHE 97 1.000 -22.086 -26.859 -11.008 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mg3G1 ASP 1 HA -0.06 -0.10 0.20 -0.75 4.63 3.93 1mg3G1 ASP 1 HB2 -0.06 -0.03 0.04 -0.04 2.71 2.61 1mg3G1 ASP 1 HB3 -0.11 0.03 0.04 -0.04 2.70 2.62 1mg3G1 LYS 2 H -0.14 0.36 0.03 -0.55 8.42 8.13 1mg3G1 LYS 2 HA -0.07 0.14 0.65 -0.75 4.32 4.28 1mg3G1 LYS 2 HB2 -0.42 -0.03 0.06 -0.04 1.87 1.44 1mg3G1 LYS 2 HB3 -0.29 0.00 0.11 -0.04 1.79 1.57 1mg3G1 LYS 2 HG2 -0.05 -0.10 -0.20 -0.04 1.46 1.06 1mg3G1 LYS 2 HG3 -0.02 0.28 0.07 -0.04 1.46 1.76 1mg3G1 LYS 2 HD2 0.17 0.03 -0.03 -0.04 1.69 1.81 1mg3G1 LYS 2 HD3 0.04 0.00 -0.16 -0.04 1.68 1.52 1mg3G1 LYS 2 HE2 0.23 0.08 -0.00 -0.04 2.99 3.26 1mg3G1 LYS 2 HE3 0.12 -0.04 -0.04 -0.04 2.99 2.98 1mg3G1 ALA 3 H -0.22 0.24 0.03 -0.55 8.40 7.90 1mg3G1 ALA 3 HA -0.28 0.24 0.89 -0.75 4.34 4.44 1mg3G1 ALA 3 HB3 -0.65 -0.02 -0.15 -0.04 1.41 0.55 1mg3G1 THR 4 H -0.22 0.57 0.33 -0.55 8.28 8.41 1mg3G1 THR 4 HA -0.13 0.17 0.88 -0.75 4.39 4.56 1mg3G1 THR 4 HB -0.08 0.01 0.01 -0.04 4.32 4.22 1mg3G1 THR 4 HG23 -0.08 0.02 -0.15 -0.04 1.22 0.97 1mg3G1 ILE 5 H -0.10 0.17 0.08 -0.55 8.25 7.85 1mg3G1 ILE 5 HA -0.17 0.21 0.82 -0.75 4.18 4.29 1mg3G1 ILE 5 HB -0.06 -0.04 0.05 -0.04 1.89 1.80 1mg3G1 ILE 5 HG12 -0.10 0.07 -0.11 -0.04 1.49 1.30 1mg3G1 ILE 5 HG13 -0.10 -0.07 -0.10 -0.04 1.21 0.90 1mg3G1 ILE 5 HG23 -0.11 0.00 -0.35 -0.04 0.93 0.43 1mg3G1 ILE 5 HD13 0.03 0.01 -0.05 -0.04 0.88 0.82 1mg3G1 PRO 6 HA -0.09 0.07 0.39 -0.51 4.44 4.29 1mg3G1 PRO 6 HB2 -0.12 -0.03 0.05 -0.04 2.28 2.13 1mg3G1 PRO 6 HB3 -0.11 0.03 0.01 -0.04 2.02 1.91 1mg3G1 PRO 6 HG2 -0.07 -0.01 -0.10 -0.04 2.03 1.81 1mg3G1 PRO 6 HG3 -0.08 0.05 -0.06 -0.04 2.03 1.90 1mg3G1 PRO 6 HD2 -0.18 0.21 -0.21 -0.04 3.68 3.47 1mg3G1 PRO 6 HD3 -0.14 0.29 0.23 -0.04 3.65 3.98 1mg3G1 SER 7 H -0.14 0.19 -0.06 -0.55 8.46 7.90 1mg3G1 SER 7 HA -0.06 0.14 0.93 -0.75 4.49 4.74 1mg3G1 SER 7 HB2 -0.26 -0.01 -0.11 -0.04 3.95 3.53 1mg3G1 SER 7 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 1mg3G1 GLU 8 H 0.02 0.14 0.11 -0.55 8.60 8.32 1mg3G1 GLU 8 HA 0.13 0.08 0.42 -0.75 4.29 4.16 1mg3G1 GLU 8 HB2 0.04 0.01 -0.01 -0.04 2.09 2.10 1mg3G1 GLU 8 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 1mg3G1 GLU 8 HG2 0.03 -0.06 0.11 -0.04 2.34 2.39 1mg3G1 GLU 8 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 1mg3G1 SER 9 H 0.11 0.03 -0.10 -0.55 8.46 7.95 1mg3G1 SER 9 HA 0.11 0.22 0.94 -0.75 4.49 5.01 1mg3G1 SER 9 HB2 0.09 -0.03 0.01 -0.04 3.95 3.98 1mg3G1 SER 9 HB3 0.07 0.07 0.10 -0.04 3.93 4.13 1mg3G1 PRO 10 HA 0.25 0.29 0.55 -0.51 4.44 5.02 1mg3G1 PRO 10 HB2 0.05 -0.07 0.03 -0.04 2.28 2.25 1mg3G1 PRO 10 HB3 0.05 -0.02 0.02 -0.04 2.02 2.03 1mg3G1 PRO 10 HG2 0.01 0.22 0.01 -0.04 2.03 2.22 1mg3G1 PRO 10 HG3 0.02 0.08 -0.15 -0.04 2.03 1.93 1mg3G1 PRO 10 HD2 0.06 0.04 0.20 -0.04 3.68 3.93 1mg3G1 PRO 10 HD3 0.05 0.14 0.21 -0.04 3.65 4.01 1mg3G1 PHE 11 H -0.11 0.50 0.38 -0.55 8.34 8.55 1mg3G1 PHE 11 HA 0.04 0.17 0.85 -0.75 4.62 4.93 1mg3G1 PHE 11 HB2 0.03 -0.07 0.10 -0.04 3.15 3.17 1mg3G1 PHE 11 HB3 0.04 0.07 -0.07 -0.04 3.06 3.06 1mg3G1 PHE 11 HD2 0.05 0.10 -0.08 -0.04 7.28 7.31 1mg3G1 PHE 11 HE2 0.02 -0.04 -0.23 -0.04 7.38 7.08 1mg3G1 PHE 11 HZ 0.02 -0.02 -0.20 -0.04 7.32 7.08 1mg3G1 ALA 12 H 0.18 0.13 0.14 -0.55 8.40 8.30 1mg3G1 ALA 12 HA -0.01 0.20 0.56 -0.75 4.34 4.33 1mg3G1 ALA 12 HB3 0.07 0.00 0.11 -0.04 1.41 1.56 1mg3G1 ALA 13 H -0.06 0.69 0.33 -0.55 8.40 8.83 1mg3G1 ALA 13 HA -0.14 0.08 0.29 -0.75 4.34 3.81 1mg3G1 ALA 13 HB3 -0.04 0.00 -0.07 -0.04 1.41 1.27 1mg3G1 ALA 14 H 0.02 0.10 -0.22 -0.55 8.40 7.74 1mg3G1 ALA 14 HA 0.03 0.09 0.32 -0.75 4.34 4.02 1mg3G1 ALA 14 HB3 0.03 0.00 0.04 -0.04 1.41 1.44 1mg3G1 GLU 15 H 0.09 0.43 -0.90 -0.55 8.60 7.68 1mg3G1 GLU 15 HA 0.08 0.12 0.66 -0.75 4.29 4.39 1mg3G1 GLU 15 HB2 0.37 0.17 -0.02 -0.04 2.09 2.56 1mg3G1 GLU 15 HB3 0.15 -0.06 0.11 -0.04 1.99 2.14 1mg3G1 GLU 15 HG2 0.09 -0.01 -0.10 -0.04 2.34 2.28 1mg3G1 GLU 15 HG3 0.14 -0.06 -0.05 -0.04 2.34 2.33 1mg3G1 VAL 16 H 0.08 0.59 -0.19 -0.55 8.24 8.18 1mg3G1 VAL 16 HA 0.14 0.06 0.76 -0.75 4.13 4.35 1mg3G1 VAL 16 HB 0.04 0.06 0.08 -0.04 2.12 2.25 1mg3G1 VAL 16 HG13 0.05 0.02 -0.22 -0.04 0.97 0.78 1mg3G1 VAL 16 HG23 0.10 -0.02 -0.10 -0.04 0.95 0.89 1mg3G1 ALA 17 H 0.06 0.11 0.10 -0.55 8.40 8.12 1mg3G1 ALA 17 HA 0.03 0.03 0.35 -0.75 4.34 4.00 1mg3G1 ALA 17 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1mg3G1 ASP 18 H 0.01 0.09 0.18 -0.55 8.40 8.13 1mg3G1 ASP 18 HA 0.01 0.08 0.50 -0.75 4.63 4.46 1mg3G1 ASP 18 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 1mg3G1 ASP 18 HB3 0.01 0.00 0.05 -0.04 2.70 2.71 1mg3G1 GLY 19 H 0.00 0.17 0.13 -0.55 8.43 8.18 1mg3G1 GLY 19 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1mg3G1 GLY 19 HA3 0.00 0.15 0.69 -0.51 4.01 4.35 1mg3G1 ALA 20 H 0.01 0.40 -0.39 -0.55 8.40 7.87 1mg3G1 ALA 20 HA -0.00 0.01 0.43 -0.75 4.34 4.02 1mg3G1 ALA 20 HB3 0.02 0.01 0.00 -0.04 1.41 1.40 1mg3G1 ILE 21 H -0.02 0.11 0.22 -0.55 8.25 8.01 1mg3G1 ILE 21 HA -0.05 0.03 0.47 -0.75 4.18 3.87 1mg3G1 ILE 21 HB -0.06 0.22 0.27 -0.04 1.89 2.28 1mg3G1 ILE 21 HG12 -0.02 -0.02 0.19 -0.04 1.49 1.60 1mg3G1 ILE 21 HG13 -0.03 -0.08 0.05 -0.04 1.21 1.12 1mg3G1 ILE 21 HG23 -0.13 -0.02 -0.12 -0.04 0.93 0.63 1mg3G1 ILE 21 HD13 -0.03 0.02 0.06 -0.04 0.88 0.89 1mg3G1 VAL 22 H -0.08 0.17 0.25 -0.55 8.24 8.03 1mg3G1 VAL 22 HA -0.17 0.31 1.02 -0.75 4.13 4.54 1mg3G1 VAL 22 HB -0.04 -0.05 0.02 -0.04 2.12 2.01 1mg3G1 VAL 22 HG13 -0.04 -0.02 -0.26 -0.04 0.97 0.61 1mg3G1 VAL 22 HG23 -0.03 0.05 -0.34 -0.04 0.95 0.59 1mg3G1 VAL 23 H -0.26 0.62 0.22 -0.55 8.24 8.27 1mg3G1 VAL 23 HA -0.08 0.13 0.92 -0.75 4.13 4.34 1mg3G1 VAL 23 HB -0.86 -0.04 0.07 -0.04 2.12 1.25 1mg3G1 VAL 23 HG13 0.22 0.00 -0.12 -0.04 0.97 1.02 1mg3G1 VAL 23 HG23 -0.44 0.01 -0.19 -0.04 0.95 0.29 1mg3G1 ASP 24 H 0.02 0.12 0.10 -0.55 8.40 8.10 1mg3G1 ASP 24 HA 0.07 0.21 0.75 -0.75 4.63 4.90 1mg3G1 ASP 24 HB2 0.03 -0.05 0.08 -0.04 2.71 2.73 1mg3G1 ASP 24 HB3 0.03 0.01 0.03 -0.04 2.70 2.73 1mg3G1 ILE 25 H 0.07 0.52 0.38 -0.55 8.25 8.67 1mg3G1 ILE 25 HA -0.01 0.27 1.05 -0.75 4.18 4.74 1mg3G1 ILE 25 HB 0.02 -0.07 0.18 -0.04 1.89 1.98 1mg3G1 ILE 25 HG12 0.40 0.01 -0.19 -0.04 1.49 1.67 1mg3G1 ILE 25 HG13 0.38 0.01 -0.42 -0.04 1.21 1.14 1mg3G1 ILE 25 HG23 -0.59 -0.02 -0.24 -0.04 0.93 0.05 1mg3G1 ILE 25 HD13 0.31 -0.01 -0.28 -0.04 0.88 0.86 1mg3G1 ALA 26 H -0.10 0.76 0.29 -0.55 8.40 8.80 1mg3G1 ALA 26 HA -0.05 -0.01 0.60 -0.75 4.34 4.13 1mg3G1 ALA 26 HB3 -0.00 0.03 -0.08 -0.04 1.41 1.32 1mg3G1 LYS 27 H 0.00 0.12 0.13 -0.55 8.42 8.12 1mg3G1 LYS 27 HA 0.01 0.02 0.33 -0.75 4.32 3.92 1mg3G1 LYS 27 HB2 -0.01 0.14 -0.33 -0.04 1.87 1.63 1mg3G1 LYS 27 HB3 0.00 0.06 0.20 -0.04 1.79 2.01 1mg3G1 LYS 27 HG2 0.00 -0.07 -0.04 -0.04 1.46 1.32 1mg3G1 LYS 27 HG3 0.00 0.04 -0.03 -0.04 1.46 1.44 1mg3G1 LYS 27 HD2 0.01 0.04 0.03 -0.04 1.69 1.73 1mg3G1 LYS 27 HD3 0.01 -0.03 0.08 -0.04 1.68 1.69 1mg3G1 LYS 27 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 1mg3G1 LYS 27 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1mg3G1 MET 28 H -0.02 -0.04 -0.29 -0.55 8.47 7.58 1mg3G1 MET 28 HA 0.00 -0.01 0.19 -0.75 4.52 3.95 1mg3G1 MET 28 HB2 0.07 0.25 0.01 -0.04 2.15 2.44 1mg3G1 MET 28 HB3 0.18 0.01 0.18 -0.04 2.03 2.35 1mg3G1 MET 28 HG2 0.04 -0.12 -0.23 -0.04 2.63 2.29 1mg3G1 MET 28 HG3 0.06 0.03 -0.06 -0.04 2.56 2.55 1mg3G1 MET 28 HE3 -0.30 0.01 -0.02 -0.04 2.10 1.75 1mg3G1 LYS 29 H -0.23 0.09 -0.22 -0.55 8.42 7.51 1mg3G1 LYS 29 HA -0.22 0.05 0.38 -0.75 4.32 3.78 1mg3G1 LYS 29 HB2 -0.00 0.01 0.06 -0.04 1.87 1.90 1mg3G1 LYS 29 HB3 -0.01 0.20 -0.29 -0.04 1.79 1.65 1mg3G1 LYS 29 HG2 -0.02 0.16 -0.15 -0.04 1.46 1.40 1mg3G1 LYS 29 HG3 -0.01 -0.14 -0.49 -0.04 1.46 0.78 1mg3G1 LYS 29 HD2 0.02 -0.05 -0.13 -0.04 1.69 1.49 1mg3G1 LYS 29 HD3 0.03 0.04 -0.10 -0.04 1.68 1.60 1mg3G1 LYS 29 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.90 1mg3G1 LYS 29 HE3 0.02 0.09 -0.06 -0.04 2.99 2.99 1mg3G1 TYR 30 H -0.00 0.25 0.07 -0.55 8.29 8.06 1mg3G1 TYR 30 HA 0.10 0.14 0.71 -0.75 4.56 4.75 1mg3G1 TYR 30 HB2 0.09 0.10 0.09 -0.04 3.06 3.29 1mg3G1 TYR 30 HB3 0.26 0.00 -0.12 -0.04 2.98 3.08 1mg3G1 TYR 30 HD2 0.19 0.13 -0.24 -0.04 7.15 7.19 1mg3G1 TYR 30 HE2 0.01 0.05 -0.38 -0.04 6.85 6.49 1mg3G1 GLU 31 H 0.12 0.56 0.21 -0.55 8.60 8.94 1mg3G1 GLU 31 HA 0.06 0.05 0.28 -0.75 4.29 3.92 1mg3G1 GLU 31 HB2 0.06 -0.08 0.13 -0.04 2.09 2.15 1mg3G1 GLU 31 HB3 0.04 -0.00 0.03 -0.04 1.99 2.01 1mg3G1 GLU 31 HG2 0.03 0.02 -0.14 -0.04 2.34 2.21 1mg3G1 GLU 31 HG3 0.02 -0.05 -0.06 -0.04 2.34 2.20 1mg3G1 THR 32 H 0.13 0.07 -0.36 -0.55 8.28 7.58 1mg3G1 THR 32 HA 0.05 0.24 0.97 -0.75 4.39 4.89 1mg3G1 THR 32 HB 0.01 -0.03 0.20 -0.04 4.32 4.46 1mg3G1 THR 32 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 1mg3G1 PRO 33 HA 0.06 0.04 0.51 -0.51 4.44 4.54 1mg3G1 PRO 33 HB2 0.03 -0.03 0.04 -0.04 2.28 2.28 1mg3G1 PRO 33 HB3 0.03 0.07 0.14 -0.04 2.02 2.21 1mg3G1 PRO 33 HG2 0.05 -0.01 0.08 -0.04 2.03 2.11 1mg3G1 PRO 33 HG3 0.09 0.22 0.11 -0.04 2.03 2.41 1mg3G1 PRO 33 HD2 0.05 0.02 0.15 -0.04 3.68 3.86 1mg3G1 PRO 33 HD3 0.07 0.45 -0.42 -0.04 3.65 3.71 1mg3G1 GLU 34 H 0.04 0.11 -0.26 -0.55 8.60 7.95 1mg3G1 GLU 34 HA -0.03 0.28 0.97 -0.75 4.29 4.76 1mg3G1 GLU 34 HB2 0.02 -0.02 -0.09 -0.04 2.09 1.96 1mg3G1 GLU 34 HB3 0.07 -0.03 0.14 -0.04 1.99 2.13 1mg3G1 GLU 34 HG2 -0.04 0.00 -0.06 -0.04 2.34 2.21 1mg3G1 GLU 34 HG3 -0.05 0.02 -0.05 -0.04 2.34 2.22 1mg3G1 LEU 35 H 0.02 0.35 -0.05 -0.55 8.37 8.14 1mg3G1 LEU 35 HA 0.02 0.00 0.46 -0.75 4.35 4.08 1mg3G1 LEU 35 HB2 -0.02 0.15 0.10 -0.04 1.64 1.83 1mg3G1 LEU 35 HB3 -0.06 -0.06 0.07 -0.04 1.64 1.55 1mg3G1 LEU 35 HG -0.10 0.03 -0.03 -0.04 1.64 1.49 1mg3G1 LEU 35 HD13 -0.25 -0.03 -0.18 -0.04 0.93 0.44 1mg3G1 LEU 35 HD23 -0.05 -0.05 -0.13 -0.04 0.89 0.62 1mg3G1 HIS 36 H 0.10 0.18 0.24 -0.55 8.41 8.39 1mg3G1 HIS 36 HA -0.04 0.19 1.04 -0.75 4.63 5.06 1mg3G1 HIS 36 HB2 -0.02 -0.04 0.19 -0.04 3.26 3.34 1mg3G1 HIS 36 HB3 -0.03 0.01 0.03 -0.04 3.20 3.17 1mg3G1 HIS 36 HD2 -0.01 0.20 0.01 -0.04 6.97 7.12 1mg3G1 HIS 36 HE1 -0.02 -0.03 -0.05 -0.04 7.75 7.61 1mg3G1 VAL 37 H -0.03 0.84 0.37 -0.55 8.24 8.86 1mg3G1 VAL 37 HA -0.00 0.17 0.83 -0.75 4.13 4.37 1mg3G1 VAL 37 HB -0.03 -0.08 0.13 -0.04 2.12 2.10 1mg3G1 VAL 37 HG13 -0.09 -0.00 -0.31 -0.04 0.97 0.52 1mg3G1 VAL 37 HG23 -0.14 0.00 -0.29 -0.04 0.95 0.48 1mg3G1 LYS 38 H 0.01 0.20 0.18 -0.55 8.42 8.26 1mg3G1 LYS 38 HA 0.02 -0.06 0.95 -0.75 4.32 4.48 1mg3G1 LYS 38 HB2 0.02 0.06 0.04 -0.04 1.87 1.94 1mg3G1 LYS 38 HB3 0.02 0.05 0.10 -0.04 1.79 1.93 1mg3G1 LYS 38 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.33 1mg3G1 LYS 38 HG3 0.01 0.06 0.00 -0.04 1.46 1.49 1mg3G1 LYS 38 HD2 0.02 0.03 0.02 -0.04 1.69 1.71 1mg3G1 LYS 38 HD3 0.02 0.00 -0.15 -0.04 1.68 1.51 1mg3G1 LYS 38 HE2 0.01 0.01 -0.09 -0.04 2.99 2.88 1mg3G1 LYS 38 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1mg3G1 VAL 39 H 0.04 0.04 0.10 -0.55 8.24 7.87 1mg3G1 VAL 39 HA 0.09 0.08 0.23 -0.75 4.13 3.77 1mg3G1 VAL 39 HB 0.04 -0.01 0.07 -0.04 2.12 2.19 1mg3G1 VAL 39 HG13 0.05 0.01 -0.26 -0.04 0.97 0.73 1mg3G1 VAL 39 HG23 0.06 -0.04 -0.08 -0.04 0.95 0.85 1mg3G1 GLY 40 H 0.09 0.80 0.35 -0.55 8.43 9.13 1mg3G1 GLY 40 HA2 0.03 -0.01 0.38 -0.51 4.01 3.91 1mg3G1 GLY 40 HA3 0.03 0.10 0.75 -0.51 4.01 4.38 1mg3G1 ASP 41 H 0.06 0.45 -0.23 -0.55 8.40 8.13 1mg3G1 ASP 41 HA 0.03 0.04 0.45 -0.75 4.63 4.39 1mg3G1 ASP 41 HB2 0.04 0.08 0.11 -0.04 2.71 2.91 1mg3G1 ASP 41 HB3 0.03 -0.01 0.02 -0.04 2.70 2.69 1mg3G1 THR 42 H 0.03 0.17 0.22 -0.55 8.28 8.15 1mg3G1 THR 42 HA 0.10 0.24 1.05 -0.75 4.39 5.03 1mg3G1 THR 42 HB 0.02 -0.05 0.12 -0.04 4.32 4.37 1mg3G1 THR 42 HG23 0.01 -0.00 -0.26 -0.04 1.22 0.92 1mg3G1 VAL 43 H 0.20 0.65 0.30 -0.55 8.24 8.85 1mg3G1 VAL 43 HA -0.12 0.15 0.76 -0.75 4.13 4.16 1mg3G1 VAL 43 HB -0.02 -0.00 0.03 -0.04 2.12 2.08 1mg3G1 VAL 43 HG13 -0.83 -0.00 -0.23 -0.04 0.97 -0.14 1mg3G1 VAL 43 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1mg3G1 THR 44 H -0.18 0.54 0.17 -0.55 8.28 8.26 1mg3G1 THR 44 HA 0.14 0.29 1.17 -0.75 4.39 5.24 1mg3G1 THR 44 HB 0.00 0.08 0.10 -0.04 4.32 4.47 1mg3G1 THR 44 HG23 0.08 -0.02 -0.27 -0.04 1.22 0.97 1mg3G1 TRP 45 H 0.53 0.77 0.35 -0.55 7.97 9.08 1mg3G1 TRP 45 HA 0.07 0.22 0.83 -0.75 4.62 4.98 1mg3G1 TRP 45 HB2 0.14 0.02 0.10 -0.04 3.23 3.46 1mg3G1 TRP 45 HB3 0.12 -0.01 -0.09 -0.04 3.23 3.21 1mg3G1 TRP 45 HD1 0.21 0.02 -0.16 -0.04 7.22 7.25 1mg3G1 TRP 45 HE1 -0.11 0.00 -0.18 -0.04 10.20 9.87 1mg3G1 TRP 45 HE3 0.12 0.16 -0.15 -0.04 7.59 7.68 1mg3G1 TRP 45 HZ2 -0.40 0.02 -0.22 -0.04 7.44 6.81 1mg3G1 TRP 45 HZ3 0.17 0.02 -0.17 -0.04 7.13 7.11 1mg3G1 TRP 45 HH2 0.40 0.00 -0.17 -0.04 7.19 7.38 1mg3G1 ILE 46 H 0.19 0.48 0.28 -0.55 8.25 8.65 1mg3G1 ILE 46 HA 0.07 0.32 1.01 -0.75 4.18 4.82 1mg3G1 ILE 46 HB 0.04 -0.10 0.02 -0.04 1.89 1.80 1mg3G1 ILE 46 HG12 -0.04 0.06 -0.19 -0.04 1.49 1.28 1mg3G1 ILE 46 HG13 0.01 0.00 -0.56 -0.04 1.21 0.62 1mg3G1 ILE 46 HG23 0.00 0.00 -0.26 -0.04 0.93 0.64 1mg3G1 ILE 46 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1mg3G1 ASN 47 H 0.07 0.63 0.27 -0.55 8.53 8.95 1mg3G1 ASN 47 HA 0.08 0.07 0.82 -0.75 4.76 4.97 1mg3G1 ASN 47 HB2 0.11 0.02 0.06 -0.04 2.88 3.03 1mg3G1 ASN 47 HB3 0.07 0.13 0.03 -0.04 2.79 2.97 1mg3G1 ASN 47 HD21 0.18 0.59 -0.09 -0.04 7.03 7.66 1mg3G1 ASN 47 HD22 0.09 0.29 -0.19 -0.04 7.74 7.89 1mg3G1 ARG 48 H 0.03 0.72 0.46 -0.55 8.46 9.12 1mg3G1 ARG 48 HA 0.03 0.13 0.98 -0.75 4.34 4.73 1mg3G1 ARG 48 HB2 0.02 0.04 0.10 -0.04 1.90 2.02 1mg3G1 ARG 48 HB3 0.02 -0.03 0.15 -0.04 1.80 1.89 1mg3G1 ARG 48 HG2 0.03 0.03 -0.09 -0.04 1.67 1.60 1mg3G1 ARG 48 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.59 1mg3G1 ARG 48 HD2 0.02 -0.01 0.01 -0.04 3.22 3.19 1mg3G1 ARG 48 HD3 0.02 0.08 -0.17 -0.04 3.22 3.11 1mg3G1 GLU 49 H 0.07 0.16 0.10 -0.55 8.60 8.39 1mg3G1 GLU 49 HA 0.04 0.27 1.03 -0.75 4.29 4.87 1mg3G1 GLU 49 HB2 0.05 -0.07 0.21 -0.04 2.09 2.24 1mg3G1 GLU 49 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 1mg3G1 GLU 49 HG2 0.12 0.07 0.05 -0.04 2.34 2.54 1mg3G1 GLU 49 HG3 0.16 0.08 -0.13 -0.04 2.34 2.41 1mg3G1 ALA 50 H 0.04 0.11 0.16 -0.55 8.40 8.16 1mg3G1 ALA 50 HA 0.02 0.06 0.47 -0.75 4.34 4.14 1mg3G1 ALA 50 HB3 0.02 0.01 0.10 -0.04 1.41 1.49 1mg3G1 MET 51 H 0.05 -0.07 -0.10 -0.55 8.47 7.80 1mg3G1 MET 51 HA -0.03 0.10 0.39 -0.75 4.52 4.23 1mg3G1 MET 51 HB2 0.01 -0.04 0.08 -0.04 2.15 2.16 1mg3G1 MET 51 HB3 0.12 -0.14 0.03 -0.04 2.03 2.00 1mg3G1 MET 51 HG2 -0.12 -0.09 -0.07 -0.04 2.63 2.32 1mg3G1 MET 51 HG3 -0.41 0.24 -0.30 -0.04 2.56 2.05 1mg3G1 MET 51 HE3 -0.04 -0.02 -0.01 -0.04 2.10 1.99 1mg3G1 PRO 52 HA -0.03 0.33 0.58 -0.51 4.44 4.80 1mg3G1 PRO 52 HB2 -0.10 -0.06 0.01 -0.04 2.28 2.09 1mg3G1 PRO 52 HB3 -0.06 0.03 -0.04 -0.04 2.02 1.92 1mg3G1 PRO 52 HG2 -0.04 -0.02 0.06 -0.04 2.03 2.00 1mg3G1 PRO 52 HG3 -0.03 0.08 0.09 -0.04 2.03 2.14 1mg3G1 PRO 52 HD2 -0.05 0.03 0.20 -0.04 3.68 3.82 1mg3G1 PRO 52 HD3 -0.03 0.14 0.26 -0.04 3.65 3.98 1mg3G1 HIS 53 H 0.04 0.52 0.32 -0.55 8.41 8.74 1mg3G1 HIS 53 HA -0.04 0.09 0.73 -0.75 4.63 4.65 1mg3G1 HIS 53 HB2 0.01 -0.02 -0.03 -0.04 3.26 3.18 1mg3G1 HIS 53 HB3 -0.03 0.05 -0.05 -0.04 3.20 3.13 1mg3G1 HIS 53 HD2 0.01 0.14 -0.17 -0.04 6.97 6.90 1mg3G1 HIS 53 HE1 -0.08 -0.03 -0.11 -0.04 7.75 7.49 1mg3G1 ASN 54 H 0.01 0.16 0.14 -0.55 8.53 8.29 1mg3G1 ASN 54 HA -0.12 0.25 0.68 -0.75 4.76 4.82 1mg3G1 ASN 54 HB2 -0.24 0.18 -0.42 -0.04 2.88 2.36 1mg3G1 ASN 54 HB3 -0.14 -0.13 -0.48 -0.04 2.79 2.00 1mg3G1 ASN 54 HD21 -0.17 -0.18 -0.15 -0.04 7.03 6.49 1mg3G1 ASN 54 HD22 -0.22 0.79 -0.11 -0.04 7.74 8.16 1mg3G1 VAL 55 H -0.35 0.28 0.10 -0.55 8.24 7.72 1mg3G1 VAL 55 HA -0.33 0.23 0.82 -0.75 4.13 4.09 1mg3G1 VAL 55 HB -1.25 0.02 -0.08 -0.04 2.12 0.77 1mg3G1 VAL 55 HG13 -1.56 -0.00 -0.26 -0.04 0.97 -0.90 1mg3G1 VAL 55 HG23 -0.43 -0.00 -0.06 -0.04 0.95 0.41 1mg3G1 HIS 56 H -0.38 0.39 0.24 -0.55 8.41 8.12 1mg3G1 HIS 56 HA -0.18 0.24 1.04 -0.75 4.63 4.97 1mg3G1 HIS 56 HB2 -0.35 -0.07 -0.21 -0.04 3.26 2.59 1mg3G1 HIS 56 HB3 -0.95 0.08 -0.05 -0.04 3.20 2.24 1mg3G1 HIS 56 HD2 0.03 0.12 -0.59 -0.04 6.97 6.48 1mg3G1 HIS 56 HE1 0.08 0.01 -0.10 -0.04 7.75 7.70 1mg3G1 PHE 57 H 0.38 0.60 0.26 -0.55 8.34 9.03 1mg3G1 PHE 57 HA 0.15 0.24 0.99 -0.75 4.62 5.24 1mg3G1 PHE 57 HB2 0.06 -0.16 0.21 -0.04 3.15 3.22 1mg3G1 PHE 57 HB3 0.12 0.04 0.09 -0.04 3.06 3.27 1mg3G1 PHE 57 HD2 0.08 0.10 -0.06 -0.04 7.28 7.36 1mg3G1 PHE 57 HE2 0.01 0.03 -0.21 -0.04 7.38 7.17 1mg3G1 PHE 57 HZ -0.15 -0.01 -0.19 -0.04 7.32 6.93 1mg3G1 VAL 58 H 0.18 0.18 0.10 -0.55 8.24 8.15 1mg3G1 VAL 58 HA 0.23 0.03 0.39 -0.75 4.13 4.03 1mg3G1 VAL 58 HB 0.08 -0.01 0.11 -0.04 2.12 2.26 1mg3G1 VAL 58 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 1mg3G1 VAL 58 HG23 0.09 0.04 -0.07 -0.04 0.95 0.97 1mg3G1 ALA 59 H 0.11 0.07 0.15 -0.55 8.40 8.19 1mg3G1 ALA 59 HA 0.08 0.12 0.03 -0.75 4.34 3.82 1mg3G1 ALA 59 HB3 0.06 0.04 0.13 -0.04 1.41 1.59 1mg3G1 GLY 60 H 0.05 0.65 0.05 -0.55 8.43 8.63 1mg3G1 GLY 60 HA2 0.05 -0.02 0.21 -0.51 4.01 3.73 1mg3G1 GLY 60 HA3 0.06 0.09 0.61 -0.51 4.01 4.26 1mg3G1 VAL 61 H 0.11 0.31 -0.29 -0.55 8.24 7.82 1mg3G1 VAL 61 HA 0.18 0.13 0.57 -0.75 4.13 4.26 1mg3G1 VAL 61 HB 0.23 0.03 0.11 -0.04 2.12 2.45 1mg3G1 VAL 61 HG13 0.42 0.03 -0.06 -0.04 0.97 1.32 1mg3G1 VAL 61 HG23 0.18 0.00 -0.07 -0.04 0.95 1.02 1mg3G1 LEU 62 H 0.02 0.19 0.04 -0.55 8.37 8.08 1mg3G1 LEU 62 HA -0.23 0.21 0.77 -0.75 4.35 4.35 1mg3G1 LEU 62 HB2 -0.23 0.04 0.02 -0.04 1.64 1.42 1mg3G1 LEU 62 HB3 -0.36 -0.06 0.14 -0.04 1.64 1.32 1mg3G1 LEU 62 HG -0.48 -0.01 -0.09 -0.04 1.64 1.01 1mg3G1 LEU 62 HD13 -1.24 -0.00 -0.09 -0.04 0.93 -0.44 1mg3G1 LEU 62 HD23 -0.63 0.03 -0.16 -0.04 0.89 0.09 1mg3G1 GLY 63 H 0.01 0.14 -0.52 -0.55 8.43 7.51 1mg3G1 GLY 63 HA2 -0.02 0.08 0.20 -0.51 4.01 3.77 1mg3G1 GLY 63 HA3 -0.04 0.17 0.70 -0.51 4.01 4.33 1mg3G1 GLU 64 H -0.00 0.18 0.11 -0.55 8.60 8.34 1mg3G1 GLU 64 HA 0.02 0.05 0.38 -0.75 4.29 3.98 1mg3G1 GLU 64 HB2 -0.00 -0.03 0.18 -0.04 2.09 2.19 1mg3G1 GLU 64 HB3 0.00 0.02 0.00 -0.04 1.99 1.98 1mg3G1 GLU 64 HG2 0.01 0.01 0.10 -0.04 2.34 2.42 1mg3G1 GLU 64 HG3 0.00 0.02 0.06 -0.04 2.34 2.39 1mg3G1 ALA 65 H -0.00 0.05 -0.14 -0.55 8.40 7.76 1mg3G1 ALA 65 HA 0.02 0.07 0.56 -0.75 4.34 4.23 1mg3G1 ALA 65 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 1mg3G1 ALA 66 H 0.04 0.09 0.17 -0.55 8.40 8.14 1mg3G1 ALA 66 HA 0.10 0.17 0.33 -0.75 4.34 4.18 1mg3G1 ALA 66 HB3 0.13 -0.00 0.09 -0.04 1.41 1.58 1mg3G1 LEU 67 H 0.15 0.45 0.14 -0.55 8.37 8.57 1mg3G1 LEU 67 HA -0.01 0.16 0.79 -0.75 4.35 4.55 1mg3G1 LEU 67 HB2 -0.04 0.01 -0.00 -0.04 1.64 1.57 1mg3G1 LEU 67 HB3 0.18 -0.10 0.18 -0.04 1.64 1.86 1mg3G1 LEU 67 HG -0.04 0.03 -0.08 -0.04 1.64 1.51 1mg3G1 LEU 67 HD13 -0.14 0.00 -0.10 -0.04 0.93 0.64 1mg3G1 LEU 67 HD23 0.05 0.00 -0.29 -0.04 0.89 0.62 1mg3G1 LYS 68 H -0.09 0.25 -0.02 -0.55 8.42 8.00 1mg3G1 LYS 68 HA -0.45 0.06 0.78 -0.75 4.32 3.96 1mg3G1 LYS 68 HB2 -0.18 0.00 0.17 -0.04 1.87 1.82 1mg3G1 LYS 68 HB3 -0.34 0.04 0.04 -0.04 1.79 1.49 1mg3G1 LYS 68 HG2 -0.76 0.00 -0.14 -0.04 1.46 0.52 1mg3G1 LYS 68 HG3 -0.18 -0.03 -0.23 -0.04 1.46 0.97 1mg3G1 LYS 68 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.55 1mg3G1 LYS 68 HD3 -0.16 0.01 -0.03 -0.04 1.68 1.46 1mg3G1 LYS 68 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 1mg3G1 LYS 68 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.86 1mg3G1 GLY 69 H -0.18 0.41 0.22 -0.55 8.43 8.34 1mg3G1 GLY 69 HA2 -0.32 0.05 0.37 -0.51 4.01 3.60 1mg3G1 GLY 69 HA3 -0.43 0.01 0.38 -0.51 4.01 3.46 1mg3G1 PRO 70 HA -0.16 0.03 0.55 -0.51 4.44 4.34 1mg3G1 PRO 70 HB2 -0.10 0.05 0.06 -0.04 2.28 2.25 1mg3G1 PRO 70 HB3 -0.10 0.04 0.16 -0.04 2.02 2.08 1mg3G1 PRO 70 HG2 -0.36 -0.03 -0.03 -0.04 2.03 1.57 1mg3G1 PRO 70 HG3 -0.07 0.22 0.06 -0.04 2.03 2.20 1mg3G1 PRO 70 HD2 -1.49 0.01 0.21 -0.04 3.68 2.37 1mg3G1 PRO 70 HD3 -0.31 0.18 0.21 -0.04 3.65 3.69 1mg3G1 MET 71 H -0.11 0.07 0.11 -0.55 8.47 8.00 1mg3G1 MET 71 HA -0.10 0.05 0.21 -0.75 4.52 3.93 1mg3G1 MET 71 HB2 -0.07 -0.03 0.05 -0.04 2.15 2.07 1mg3G1 MET 71 HB3 -0.07 0.03 -0.16 -0.04 2.03 1.79 1mg3G1 MET 71 HG2 -0.10 0.01 -0.02 -0.04 2.63 2.47 1mg3G1 MET 71 HG3 -0.09 0.00 -0.07 -0.04 2.56 2.37 1mg3G1 MET 71 HE3 -0.14 -0.01 -0.09 -0.04 2.10 1.82 1mg3G1 MET 72 H -0.02 0.85 0.33 -0.55 8.47 9.08 1mg3G1 MET 72 HA -0.00 0.08 0.80 -0.75 4.52 4.65 1mg3G1 MET 72 HB2 0.06 -0.01 0.18 -0.04 2.15 2.34 1mg3G1 MET 72 HB3 0.04 0.06 0.01 -0.04 2.03 2.09 1mg3G1 MET 72 HG2 0.04 -0.03 -0.28 -0.04 2.63 2.33 1mg3G1 MET 72 HG3 -0.02 0.11 -0.08 -0.04 2.56 2.53 1mg3G1 MET 72 HE3 0.10 0.02 -0.20 -0.04 2.10 1.98 1mg3G1 LYS 73 H 0.01 0.10 0.10 -0.55 8.42 8.07 1mg3G1 LYS 73 HA 0.01 0.14 0.62 -0.75 4.32 4.33 1mg3G1 LYS 73 HB2 0.01 0.01 0.04 -0.04 1.87 1.88 1mg3G1 LYS 73 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 1mg3G1 LYS 73 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 1mg3G1 LYS 73 HG3 -0.01 -0.01 -0.12 -0.04 1.46 1.29 1mg3G1 LYS 73 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.62 1mg3G1 LYS 73 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1mg3G1 LYS 73 HE2 0.01 0.03 0.00 -0.04 2.99 2.98 1mg3G1 LYS 73 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1mg3G1 LYS 74 H 0.02 0.09 0.08 -0.55 8.42 8.06 1mg3G1 LYS 74 HA 0.04 0.10 0.23 -0.75 4.32 3.93 1mg3G1 LYS 74 HB2 0.03 0.05 -0.24 -0.04 1.87 1.67 1mg3G1 LYS 74 HB3 0.02 -0.07 -0.03 -0.04 1.79 1.67 1mg3G1 LYS 74 HG2 0.02 0.00 -0.26 -0.04 1.46 1.18 1mg3G1 LYS 74 HG3 0.03 -0.00 -0.47 -0.04 1.46 0.97 1mg3G1 LYS 74 HD2 0.02 -0.16 -0.27 -0.04 1.69 1.24 1mg3G1 LYS 74 HD3 0.02 -0.02 -0.12 -0.04 1.68 1.51 1mg3G1 LYS 74 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.90 1mg3G1 LYS 74 HE3 0.02 0.28 0.02 -0.04 2.99 3.27 1mg3G1 GLU 75 H 0.02 0.48 0.25 -0.55 8.60 8.81 1mg3G1 GLU 75 HA 0.00 0.05 0.40 -0.75 4.29 3.98 1mg3G1 GLU 75 HB2 0.01 0.20 -0.15 -0.04 2.09 2.11 1mg3G1 GLU 75 HB3 0.00 -0.15 0.25 -0.04 1.99 2.05 1mg3G1 GLU 75 HG2 0.01 -0.02 -0.17 -0.04 2.34 2.12 1mg3G1 GLU 75 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.26 1mg3G1 GLN 76 H 0.00 0.38 -0.06 -0.55 8.47 8.25 1mg3G1 GLN 76 HA -0.07 0.16 0.92 -0.75 4.36 4.61 1mg3G1 GLN 76 HB2 0.00 0.02 0.10 -0.04 2.15 2.23 1mg3G1 GLN 76 HB3 -0.01 -0.00 0.03 -0.04 2.02 1.99 1mg3G1 GLN 76 HG2 0.00 0.02 -0.28 -0.04 2.40 2.10 1mg3G1 GLN 76 HG3 0.01 0.12 -0.31 -0.04 2.39 2.16 1mg3G1 GLN 76 HE21 0.03 0.03 -0.06 -0.04 6.97 6.92 1mg3G1 GLN 76 HE22 0.03 -0.02 -0.15 -0.04 7.69 7.50 1mg3G1 ALA 77 H -0.35 0.67 0.36 -0.55 8.40 8.54 1mg3G1 ALA 77 HA -0.04 0.30 1.15 -0.75 4.34 5.00 1mg3G1 ALA 77 HB3 -0.58 -0.02 -0.07 -0.04 1.41 0.70 1mg3G1 TYR 78 H 0.22 0.61 0.34 -0.55 8.29 8.91 1mg3G1 TYR 78 HA 0.21 0.17 0.82 -0.75 4.56 5.00 1mg3G1 TYR 78 HB2 0.06 0.03 -0.16 -0.04 3.06 2.95 1mg3G1 TYR 78 HB3 0.15 -0.09 0.03 -0.04 2.98 3.03 1mg3G1 TYR 78 HD2 0.03 -0.04 -0.14 -0.04 7.15 6.96 1mg3G1 TYR 78 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.77 1mg3G1 SER 79 H -0.32 0.22 0.20 -0.55 8.46 8.01 1mg3G1 SER 79 HA 0.18 0.42 1.26 -0.75 4.49 5.59 1mg3G1 SER 79 HB2 -0.02 -0.10 0.03 -0.04 3.95 3.82 1mg3G1 SER 79 HB3 0.03 0.01 -0.01 -0.04 3.93 3.92 1mg3G1 LEU 80 H 0.10 0.49 0.28 -0.55 8.37 8.69 1mg3G1 LEU 80 HA -0.20 0.17 0.72 -0.75 4.35 4.28 1mg3G1 LEU 80 HB2 0.33 -0.04 -0.03 -0.04 1.64 1.85 1mg3G1 LEU 80 HB3 -0.55 -0.00 -0.13 -0.04 1.64 0.92 1mg3G1 LEU 80 HG -0.03 0.07 -0.45 -0.04 1.64 1.18 1mg3G1 LEU 80 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.66 1mg3G1 LEU 80 HD23 -0.21 0.00 -0.03 -0.04 0.89 0.61 1mg3G1 THR 81 H -0.22 0.75 0.32 -0.55 8.28 8.59 1mg3G1 THR 81 HA 0.02 0.22 1.12 -0.75 4.39 5.00 1mg3G1 THR 81 HB -0.10 -0.06 0.17 -0.04 4.32 4.29 1mg3G1 THR 81 HG23 -0.01 0.05 -0.23 -0.04 1.22 0.99 1mg3G1 PHE 82 H 0.34 0.39 0.19 -0.55 8.34 8.71 1mg3G1 PHE 82 HA -0.11 0.23 0.88 -0.75 4.62 4.87 1mg3G1 PHE 82 HB2 0.02 -0.06 0.07 -0.04 3.15 3.15 1mg3G1 PHE 82 HB3 0.01 0.08 -0.00 -0.04 3.06 3.10 1mg3G1 PHE 82 HD2 -0.13 0.08 -0.06 -0.04 7.28 7.13 1mg3G1 PHE 82 HE2 0.05 -0.00 -0.09 -0.04 7.38 7.30 1mg3G1 PHE 82 HZ 0.46 -0.00 -0.15 -0.04 7.32 7.59 1mg3G1 THR 83 H -0.04 0.85 0.35 -0.55 8.28 8.89 1mg3G1 THR 83 HA 0.04 0.07 0.92 -0.75 4.39 4.66 1mg3G1 THR 83 HB -0.01 -0.03 0.10 -0.04 4.32 4.34 1mg3G1 THR 83 HG23 -0.04 0.00 -0.18 -0.04 1.22 0.97 1mg3G1 GLU 84 H 0.11 0.24 0.07 -0.55 8.60 8.46 1mg3G1 GLU 84 HA 0.08 0.09 0.83 -0.75 4.29 4.54 1mg3G1 GLU 84 HB2 0.11 -0.01 0.07 -0.04 2.09 2.22 1mg3G1 GLU 84 HB3 0.10 0.04 0.06 -0.04 1.99 2.15 1mg3G1 GLU 84 HG2 0.04 0.09 -0.07 -0.04 2.34 2.36 1mg3G1 GLU 84 HG3 0.02 -0.07 -0.41 -0.04 2.34 1.83 1mg3G1 ALA 85 H 0.09 0.08 0.10 -0.55 8.40 8.13 1mg3G1 ALA 85 HA 0.11 0.02 0.27 -0.75 4.34 3.99 1mg3G1 ALA 85 HB3 0.05 -0.00 0.12 -0.04 1.41 1.53 1mg3G1 GLY 86 H -0.01 0.66 0.43 -0.55 8.43 8.97 1mg3G1 GLY 86 HA2 -0.12 -0.03 0.36 -0.51 4.01 3.71 1mg3G1 GLY 86 HA3 -0.20 0.23 0.80 -0.51 4.01 4.33 1mg3G1 THR 87 H -0.37 0.20 0.18 -0.55 8.28 7.74 1mg3G1 THR 87 HA -0.30 0.33 1.14 -0.75 4.39 4.80 1mg3G1 THR 87 HB -0.14 -0.02 0.16 -0.04 4.32 4.28 1mg3G1 THR 87 HG23 -0.07 -0.01 -0.21 -0.04 1.22 0.89 1mg3G1 TYR 88 H -0.05 0.66 0.29 -0.55 8.29 8.64 1mg3G1 TYR 88 HA 0.20 0.15 0.98 -0.75 4.56 5.13 1mg3G1 TYR 88 HB2 0.41 -0.06 0.13 -0.04 3.06 3.50 1mg3G1 TYR 88 HB3 0.38 0.02 -0.04 -0.04 2.98 3.30 1mg3G1 TYR 88 HD2 0.12 0.01 -0.12 -0.04 7.15 7.12 1mg3G1 TYR 88 HE2 0.10 0.08 -0.08 -0.04 6.85 6.91 1mg3G1 ASP 89 H 0.22 0.15 0.18 -0.55 8.40 8.41 1mg3G1 ASP 89 HA 0.09 0.18 0.89 -0.75 4.63 5.04 1mg3G1 ASP 89 HB2 0.08 -0.05 0.08 -0.04 2.71 2.78 1mg3G1 ASP 89 HB3 -0.01 0.07 0.16 -0.04 2.70 2.88 1mg3G1 TYR 90 H -0.26 0.68 0.52 -0.55 8.29 8.68 1mg3G1 TYR 90 HA -0.24 0.16 0.74 -0.75 4.56 4.47 1mg3G1 TYR 90 HB2 -0.90 -0.14 0.06 -0.04 3.06 2.04 1mg3G1 TYR 90 HB3 -1.53 0.04 -0.26 -0.04 2.98 1.19 1mg3G1 TYR 90 HD2 -0.32 0.06 -0.31 -0.04 7.15 6.54 1mg3G1 TYR 90 HE2 -0.98 -0.00 -0.34 -0.04 6.85 5.49 1mg3G1 HIS 91 H -0.21 0.46 0.40 -0.55 8.41 8.52 1mg3G1 HIS 91 HA 0.02 0.28 0.80 -0.75 4.63 4.98 1mg3G1 HIS 91 HB2 -0.05 0.17 0.19 -0.04 3.26 3.53 1mg3G1 HIS 91 HB3 -0.09 -0.02 -0.12 -0.04 3.20 2.93 1mg3G1 HIS 91 HD2 -0.22 -0.02 -0.07 -0.04 6.97 6.61 1mg3G1 HIS 91 HE1 -0.24 -0.01 -0.16 -0.04 7.75 7.30 1mg3G1 CYS 92 H 0.13 0.48 0.15 -0.55 8.50 8.71 1mg3G1 CYS 92 HA -0.02 0.17 0.63 -0.75 4.58 4.60 1mg3G1 CYS 92 HB2 0.06 0.04 0.05 -0.04 2.97 3.07 1mg3G1 CYS 92 HB3 -0.02 0.04 0.10 -0.04 2.97 3.05 1mg3G1 THR 93 H -0.12 0.14 -0.07 -0.55 8.28 7.68 1mg3G1 THR 93 HA 0.15 0.07 0.20 -0.75 4.39 4.05 1mg3G1 THR 93 HB -0.08 0.00 0.03 -0.04 4.32 4.23 1mg3G1 THR 93 HG23 0.05 0.00 -0.15 -0.04 1.22 1.08 1mg3G1 PRO 94 HA -0.07 0.15 0.57 -0.51 4.44 4.58 1mg3G1 PRO 94 HB2 -0.35 0.03 0.02 -0.04 2.28 1.94 1mg3G1 PRO 94 HB3 -0.18 0.00 0.03 -0.04 2.02 1.83 1mg3G1 PRO 94 HG2 -1.18 0.06 -0.10 -0.04 2.03 0.77 1mg3G1 PRO 94 HG3 -0.41 0.06 -0.05 -0.04 2.03 1.60 1mg3G1 PRO 94 HD2 -0.23 -0.04 -0.08 -0.04 3.68 3.28 1mg3G1 PRO 94 HD3 -0.18 0.11 0.01 -0.04 3.65 3.56 1mg3G1 HIS 95 H -0.19 0.13 -0.64 -0.55 8.41 7.17 1mg3G1 HIS 95 HA -0.05 0.19 0.86 -0.75 4.63 4.87 1mg3G1 HIS 95 HB2 -0.35 -0.04 0.14 -0.04 3.26 2.97 1mg3G1 HIS 95 HB3 -1.12 -0.02 0.10 -0.04 3.20 2.11 1mg3G1 HIS 95 HD2 -0.09 -0.04 -0.05 -0.04 6.97 6.76 1mg3G1 HIS 95 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.60 1mg3G1 PRO 96 HA 0.08 0.11 0.36 -0.51 4.44 4.47 1mg3G1 PRO 96 HB2 0.08 -0.02 -0.03 -0.04 2.28 2.27 1mg3G1 PRO 96 HB3 -0.07 0.00 0.06 -0.04 2.02 1.98 1mg3G1 PRO 96 HG2 0.06 -0.01 0.02 -0.04 2.03 2.06 1mg3G1 PRO 96 HG3 0.06 0.16 0.03 -0.04 2.03 2.24 1mg3G1 PRO 96 HD2 0.20 0.05 0.05 -0.04 3.68 3.94 1mg3G1 PRO 96 HD3 0.08 0.19 -0.69 -0.04 3.65 3.19 1mg3G1 PHE 97 H 0.04 0.04 -0.53 -0.55 8.34 7.33 1mg3G1 PHE 97 HA 0.02 0.10 0.51 -0.75 4.62 4.49 1mg3G1 PHE 97 HB2 0.01 0.01 0.10 -0.04 3.15 3.23 1mg3G1 PHE 97 HB3 0.02 -0.03 0.05 -0.04 3.06 3.06 1mg3G1 PHE 97 HD2 0.03 0.00 -0.08 -0.04 7.28 7.20 1mg3G1 PHE 97 HE2 0.02 0.05 0.03 -0.04 7.38 7.43 1mg3G1 PHE 97 HZ -0.19 -0.03 -0.00 -0.04 7.32 7.06 1mg3G1 MET 98 H -0.39 0.71 -0.11 -0.55 8.47 8.13 1mg3G1 MET 98 HA -0.05 0.10 0.78 -0.75 4.52 4.60 1mg3G1 MET 98 HB2 -0.21 0.12 0.24 -0.04 2.15 2.26 1mg3G1 MET 98 HB3 -0.22 -0.07 -0.06 -0.04 2.03 1.64 1mg3G1 MET 98 HG2 -0.23 0.12 -0.16 -0.04 2.63 2.31 1mg3G1 MET 98 HG3 -0.63 -0.03 -0.06 -0.04 2.56 1.80 1mg3G1 MET 98 HE3 -0.74 -0.05 -0.29 -0.04 2.10 0.98 1mg3G1 ARG 99 H 0.08 0.21 0.26 -0.55 8.46 8.46 1mg3G1 ARG 99 HA -0.01 0.26 1.13 -0.75 4.34 4.96 1mg3G1 ARG 99 HB2 -0.00 -0.04 0.05 -0.04 1.90 1.87 1mg3G1 ARG 99 HB3 -0.09 -0.02 0.12 -0.04 1.80 1.77 1mg3G1 ARG 99 HG2 -0.01 0.08 0.10 -0.04 1.67 1.80 1mg3G1 ARG 99 HG3 0.02 0.09 -0.46 -0.04 1.67 1.29 1mg3G1 ARG 99 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 1mg3G1 ARG 99 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1mg3G1 GLY 100 H -0.59 0.60 0.40 -0.55 8.43 8.29 1mg3G1 GLY 100 HA2 -0.26 0.15 0.64 -0.51 4.01 4.02 1mg3G1 GLY 100 HA3 -0.87 -0.02 0.36 -0.51 4.01 2.97 1mg3G1 LYS 101 H -0.10 0.78 0.43 -0.55 8.42 8.97 1mg3G1 LYS 101 HA 0.12 0.27 0.92 -0.75 4.32 4.88 1mg3G1 LYS 101 HB2 -0.00 -0.03 -0.16 -0.04 1.87 1.64 1mg3G1 LYS 101 HB3 -0.04 -0.03 -0.14 -0.04 1.79 1.53 1mg3G1 LYS 101 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.35 1mg3G1 LYS 101 HG3 -0.05 -0.02 0.12 -0.04 1.46 1.47 1mg3G1 LYS 101 HD2 -0.04 -0.02 -0.08 -0.04 1.69 1.50 1mg3G1 LYS 101 HD3 -0.07 -0.01 -0.17 -0.04 1.68 1.38 1mg3G1 LYS 101 HE2 -0.03 0.00 -0.09 -0.04 2.99 2.83 1mg3G1 LYS 101 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1mg3G1 VAL 102 H 0.26 0.55 0.26 -0.55 8.24 8.77 1mg3G1 VAL 102 HA -0.01 0.27 0.98 -0.75 4.13 4.60 1mg3G1 VAL 102 HB 0.06 -0.03 0.08 -0.04 2.12 2.19 1mg3G1 VAL 102 HG13 -0.62 -0.01 -0.25 -0.04 0.97 0.04 1mg3G1 VAL 102 HG23 0.44 0.00 -0.19 -0.04 0.95 1.17 1mg3G1 VAL 103 H -0.23 0.79 0.27 -0.55 8.24 8.51 1mg3G1 VAL 103 HA -0.17 0.20 0.99 -0.75 4.13 4.39 1mg3G1 VAL 103 HB -0.65 -0.05 0.24 -0.04 2.12 1.62 1mg3G1 VAL 103 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.72 1mg3G1 VAL 103 HG23 -0.46 0.01 -0.17 -0.04 0.95 0.29 1mg3G1 VAL 104 H -0.06 0.87 0.30 -0.55 8.24 8.80 1mg3G1 VAL 104 HA -0.03 0.11 0.66 -0.75 4.13 4.12 1mg3G1 VAL 104 HB 0.21 0.10 0.12 -0.04 2.12 2.51 1mg3G1 VAL 104 HG13 0.12 -0.03 -0.48 -0.04 0.97 0.54 1mg3G1 VAL 104 HG23 0.01 0.01 -0.20 -0.04 0.95 0.74 1mg3G1 GLU 105 H 0.02 0.58 0.24 -0.55 8.60 8.90 1mg3G1 GLU 105 HA 0.03 0.19 0.78 -0.75 4.29 4.54 1mg3G1 GLU 105 HB2 0.04 0.04 0.10 -0.04 2.09 2.22 1mg3G1 GLU 105 HB3 0.03 -0.00 0.06 -0.04 1.99 2.04 1mg3G1 GLU 105 HG2 0.05 0.01 -0.35 -0.04 2.34 2.00 1mg3G1 GLU 105 HG3 0.07 0.17 -0.20 -0.04 2.34 2.34