============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 4 1.000 -38.520 -46.081 -40.086 -99.200 -91.000 PHE 5 1.000 -39.271 -38.927 -45.219 -99.200 -91.000 PHE 15 1.000 -35.406 -48.836 -43.852 -99.200 -91.000 HIS 30 0.900 -44.432 -53.901 -32.279 -99.200 -91.000 PHE 31 1.000 -38.018 -48.747 -35.337 -99.200 -91.000 TYR 39 0.840 -34.809 -56.010 -29.210 -99.200 -91.000 TYR 53 0.840 -23.230 -45.665 -25.594 -99.200 -91.000 HIS 61 0.900 -22.702 -39.361 -29.297 -99.200 -91.000 HIS 63 0.900 -18.673 -46.279 -18.920 -99.200 -91.000 TYR 64 0.840 -21.428 -44.380 -16.680 -99.200 -91.000 TYR 77 0.840 -31.276 -29.074 -26.824 -99.200 -91.000 TRP 78 1.040 -33.528 -35.930 -27.257 -99.200 -91.000 TRP6 78 1.020 -31.988 -37.720 -27.369 -99.200 -91.000 TYR 80 0.840 -29.682 -32.882 -35.611 -99.200 -91.000 PHE 90 1.000 -34.003 -47.626 -37.714 -99.200 -91.000 TYR 94 0.840 -30.450 -47.568 -42.396 -99.200 -91.000 TRP 105 1.040 -25.948 -47.306 -44.144 -99.200 -91.000 TRP6 105 1.020 -24.295 -48.167 -45.596 -99.200 -91.000 TRP 119 1.040 -26.236 -48.926 -22.736 -99.200 -91.000 TRP6 119 1.020 -26.793 -49.906 -20.656 -99.200 -91.000 HIS 122 0.900 -31.245 -49.146 -18.387 -99.200 -91.000 TYR 124 0.840 -34.827 -39.237 -19.871 -99.200 -91.000 TRP 133 1.040 -37.590 -43.378 -24.276 -99.200 -91.000 TRP6 133 1.020 -36.836 -41.199 -23.786 -99.200 -91.000 PHE 142 1.000 -35.506 -44.831 -16.830 -99.200 -91.000 PHE 145 1.000 -26.697 -45.412 -16.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mg3H1 ALA 1 HA -0.16 0.13 0.26 -0.75 4.34 3.82 1mg3H1 ALA 1 HB3 -0.11 -0.03 0.05 -0.04 1.41 1.27 1mg3H1 PRO 2 HA -0.24 0.02 0.59 -0.51 4.44 4.30 1mg3H1 PRO 2 HB2 -0.53 0.01 -0.05 -0.04 2.28 1.67 1mg3H1 PRO 2 HB3 -0.28 0.01 0.00 -0.04 2.02 1.70 1mg3H1 PRO 2 HG2 -0.91 -0.00 0.05 -0.04 2.03 1.13 1mg3H1 PRO 2 HG3 -0.47 -0.08 0.01 -0.04 2.03 1.44 1mg3H1 PRO 2 HD2 -0.23 0.48 0.14 -0.04 3.68 4.04 1mg3H1 PRO 2 HD3 -0.24 0.10 -0.15 -0.04 3.65 3.33 1mg3H1 GLN 3 H -0.22 0.08 0.14 -0.55 8.47 7.93 1mg3H1 GLN 3 HA -0.32 0.06 0.40 -0.75 4.36 3.74 1mg3H1 GLN 3 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.15 1mg3H1 GLN 3 HB3 -0.45 -0.00 -0.06 -0.04 2.02 1.47 1mg3H1 GLN 3 HG2 0.18 -0.01 0.02 -0.04 2.40 2.54 1mg3H1 GLN 3 HG3 -0.05 0.04 0.02 -0.04 2.39 2.35 1mg3H1 GLN 3 HE21 -0.05 0.07 0.06 -0.04 6.97 7.00 1mg3H1 GLN 3 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.62 1mg3H1 PHE 4 H -0.28 0.17 0.14 -0.55 8.34 7.82 1mg3H1 PHE 4 HA -0.02 0.18 0.92 -0.75 4.62 4.94 1mg3H1 PHE 4 HB2 0.11 -0.01 0.21 -0.04 3.15 3.43 1mg3H1 PHE 4 HB3 0.14 -0.05 0.03 -0.04 3.06 3.14 1mg3H1 PHE 4 HD2 0.13 -0.01 0.02 -0.04 7.28 7.37 1mg3H1 PHE 4 HE2 -0.06 0.02 0.03 -0.04 7.38 7.33 1mg3H1 PHE 4 HZ -1.06 -0.05 -0.10 -0.04 7.32 6.07 1mg3H1 PHE 5 H 0.17 0.24 0.01 -0.55 8.34 8.20 1mg3H1 PHE 5 HA 0.10 0.15 0.84 -0.75 4.62 4.95 1mg3H1 PHE 5 HB2 0.04 -0.03 -0.18 -0.04 3.15 2.93 1mg3H1 PHE 5 HB3 0.04 0.04 -0.24 -0.04 3.06 2.85 1mg3H1 PHE 5 HD2 0.03 0.00 -0.31 -0.04 7.28 6.96 1mg3H1 PHE 5 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.29 1mg3H1 PHE 5 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 1mg3H1 ASN 6 H 0.23 0.61 -0.06 -0.55 8.53 8.76 1mg3H1 ASN 6 HA 0.09 0.13 0.50 -0.75 4.76 4.72 1mg3H1 ASN 6 HB2 0.09 0.16 0.06 -0.04 2.88 3.15 1mg3H1 ASN 6 HB3 0.08 -0.23 0.12 -0.04 2.79 2.71 1mg3H1 ASN 6 HD21 0.03 0.25 0.01 -0.04 7.03 7.28 1mg3H1 ASN 6 HD22 0.06 -0.02 0.05 -0.04 7.74 7.79 1mg3H1 ILE 7 H 0.00 0.29 0.07 -0.55 8.25 8.06 1mg3H1 ILE 7 HA 0.01 0.05 0.18 -0.75 4.18 3.67 1mg3H1 ILE 7 HB -0.21 -0.05 0.07 -0.04 1.89 1.67 1mg3H1 ILE 7 HG12 -0.13 0.17 0.02 -0.04 1.49 1.51 1mg3H1 ILE 7 HG13 -0.26 -0.01 -0.19 -0.04 1.21 0.71 1mg3H1 ILE 7 HG23 -0.02 0.00 -0.06 -0.04 0.93 0.81 1mg3H1 ILE 7 HD13 -0.55 -0.03 -0.06 -0.04 0.88 0.19 1mg3H1 ILE 8 H -0.03 -0.04 -0.65 -0.55 8.25 6.98 1mg3H1 ILE 8 HA -0.02 0.27 1.06 -0.75 4.18 4.73 1mg3H1 ILE 8 HB -0.03 0.03 -0.01 -0.04 1.89 1.84 1mg3H1 ILE 8 HG12 -0.03 0.01 -0.21 -0.04 1.49 1.22 1mg3H1 ILE 8 HG13 -0.01 0.02 -0.06 -0.04 1.21 1.12 1mg3H1 ILE 8 HG23 0.02 0.00 -0.21 -0.04 0.93 0.70 1mg3H1 ILE 8 HD13 -0.34 0.03 -0.36 -0.04 0.88 0.17 1mg3H1 ASP 9 H 0.01 0.06 0.04 -0.55 8.40 7.97 1mg3H1 ASP 9 HA 0.01 0.26 0.78 -0.75 4.63 4.92 1mg3H1 ASP 9 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 1mg3H1 ASP 9 HB3 0.02 0.03 0.05 -0.04 2.70 2.75 1mg3H1 GLY 10 H 0.01 0.37 -0.29 -0.55 8.43 7.98 1mg3H1 GLY 10 HA2 -0.03 0.07 0.20 -0.51 4.01 3.74 1mg3H1 GLY 10 HA3 -0.11 0.05 0.23 -0.51 4.01 3.67 1mg3H1 SER 11 H 0.06 -0.05 -0.69 -0.55 8.46 7.23 1mg3H1 SER 11 HA 0.10 0.13 0.48 -0.75 4.49 4.44 1mg3H1 SER 11 HB2 0.07 0.05 0.06 -0.04 3.95 4.09 1mg3H1 SER 11 HB3 0.05 0.03 0.06 -0.04 3.93 4.03 1mg3H1 PRO 12 HA 0.22 0.13 0.54 -0.51 4.44 4.82 1mg3H1 PRO 12 HB2 0.08 0.05 -0.01 -0.04 2.28 2.36 1mg3H1 PRO 12 HB3 0.17 0.02 0.13 -0.04 2.02 2.29 1mg3H1 PRO 12 HG2 0.10 -0.02 0.05 -0.04 2.03 2.13 1mg3H1 PRO 12 HG3 0.13 0.03 0.07 -0.04 2.03 2.22 1mg3H1 PRO 12 HD2 0.13 0.04 0.23 -0.04 3.68 4.04 1mg3H1 PRO 12 HD3 0.26 0.17 0.22 -0.04 3.65 4.26 1mg3H1 LEU 13 H 0.07 0.58 0.27 -0.55 8.37 8.73 1mg3H1 LEU 13 HA 0.04 0.06 0.49 -0.75 4.35 4.19 1mg3H1 LEU 13 HB2 -0.17 0.00 0.02 -0.04 1.64 1.45 1mg3H1 LEU 13 HB3 -0.19 -0.02 -0.15 -0.04 1.64 1.23 1mg3H1 LEU 13 HG 0.13 -0.06 -0.57 -0.04 1.64 1.10 1mg3H1 LEU 13 HD13 0.09 -0.00 -0.14 -0.04 0.93 0.84 1mg3H1 LEU 13 HD23 0.14 0.02 -0.20 -0.04 0.89 0.81 1mg3H1 ASN 14 H -0.03 0.19 0.13 -0.55 8.53 8.28 1mg3H1 ASN 14 HA 0.05 0.13 0.71 -0.75 4.76 4.89 1mg3H1 ASN 14 HB2 -0.02 0.11 0.06 -0.04 2.88 2.99 1mg3H1 ASN 14 HB3 -0.11 0.03 0.19 -0.04 2.79 2.86 1mg3H1 ASN 14 HD21 -0.02 0.03 -0.01 -0.04 7.03 7.00 1mg3H1 ASN 14 HD22 0.03 0.10 0.06 -0.04 7.74 7.88 1mg3H1 PHE 15 H 0.32 0.28 0.17 -0.55 8.34 8.56 1mg3H1 PHE 15 HA -0.04 0.11 0.47 -0.75 4.62 4.40 1mg3H1 PHE 15 HB2 -0.10 0.03 0.08 -0.04 3.15 3.12 1mg3H1 PHE 15 HB3 -0.10 0.00 0.12 -0.04 3.06 3.04 1mg3H1 PHE 15 HD2 -0.18 -0.01 0.07 -0.04 7.28 7.12 1mg3H1 PHE 15 HE2 -0.26 0.02 0.02 -0.04 7.38 7.12 1mg3H1 PHE 15 HZ -1.02 0.02 -0.02 -0.04 7.32 6.26 1mg3H1 ASP 16 H 0.01 0.07 -0.36 -0.55 8.40 7.57 1mg3H1 ASP 16 HA 0.00 0.12 0.42 -0.75 4.63 4.42 1mg3H1 ASP 16 HB2 -0.07 -0.00 -0.03 -0.04 2.71 2.57 1mg3H1 ASP 16 HB3 -0.05 0.04 0.05 -0.04 2.70 2.71 1mg3H1 ASP 17 H -0.21 0.21 -0.48 -0.55 8.40 7.38 1mg3H1 ASP 17 HA -0.41 0.11 0.52 -0.75 4.63 4.10 1mg3H1 ASP 17 HB2 -1.05 0.12 0.04 -0.04 2.71 1.78 1mg3H1 ASP 17 HB3 -2.53 -0.03 -0.00 -0.04 2.70 0.09 1mg3H1 ALA 18 H 0.03 0.23 -0.37 -0.55 8.40 7.74 1mg3H1 ALA 18 HA 0.26 0.06 0.45 -0.75 4.34 4.36 1mg3H1 ALA 18 HB3 0.24 -0.01 0.07 -0.04 1.41 1.67 1mg3H1 MET 19 H 0.19 0.24 0.22 -0.55 8.47 8.57 1mg3H1 MET 19 HA 0.10 0.05 0.41 -0.75 4.52 4.32 1mg3H1 MET 19 HB2 0.11 -0.08 0.10 -0.04 2.15 2.24 1mg3H1 MET 19 HB3 0.08 -0.15 0.06 -0.04 2.03 1.98 1mg3H1 MET 19 HG2 0.10 -0.02 0.07 -0.04 2.63 2.75 1mg3H1 MET 19 HG3 0.16 0.35 0.15 -0.04 2.56 3.18 1mg3H1 MET 19 HE3 0.04 -0.03 -0.03 -0.04 2.10 2.05 1mg3H1 GLU 20 H 0.06 0.14 0.18 -0.55 8.60 8.43 1mg3H1 GLU 20 HA 0.05 0.13 0.37 -0.75 4.29 4.09 1mg3H1 GLU 20 HB2 0.03 0.09 0.14 -0.04 2.09 2.31 1mg3H1 GLU 20 HB3 0.03 -0.04 0.08 -0.04 1.99 2.02 1mg3H1 GLU 20 HG2 0.02 -0.08 -0.05 -0.04 2.34 2.19 1mg3H1 GLU 20 HG3 0.02 0.02 0.09 -0.04 2.34 2.43 1mg3H1 GLU 21 H 0.05 0.08 -0.29 -0.55 8.60 7.90 1mg3H1 GLU 21 HA 0.04 0.04 0.65 -0.75 4.29 4.26 1mg3H1 GLU 21 HB2 0.03 0.03 0.05 -0.04 2.09 2.17 1mg3H1 GLU 21 HB3 0.04 0.04 0.11 -0.04 1.99 2.13 1mg3H1 GLU 21 HG2 0.03 0.05 -0.02 -0.04 2.34 2.36 1mg3H1 GLU 21 HG3 0.03 -0.04 -0.22 -0.04 2.34 2.08 1mg3H1 GLY 22 H 0.04 0.09 0.24 -0.55 8.43 8.26 1mg3H1 GLY 22 HA2 0.05 -0.04 0.35 -0.51 4.01 3.86 1mg3H1 GLY 22 HA3 0.07 0.15 0.84 -0.51 4.01 4.55 1mg3H1 ARG 23 H 0.04 0.11 0.17 -0.55 8.46 8.23 1mg3H1 ARG 23 HA 0.06 0.15 0.85 -0.75 4.34 4.64 1mg3H1 ARG 23 HB2 0.03 0.02 0.00 -0.04 1.90 1.90 1mg3H1 ARG 23 HB3 0.03 0.04 0.05 -0.04 1.80 1.88 1mg3H1 ARG 23 HG2 0.09 -0.02 -0.18 -0.04 1.67 1.52 1mg3H1 ARG 23 HG3 0.06 0.07 -0.22 -0.04 1.67 1.54 1mg3H1 ARG 23 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 1mg3H1 ARG 23 HD3 0.05 -0.03 -0.05 -0.04 3.22 3.14 1mg3H1 ASP 24 H 0.03 -0.14 0.14 -0.55 8.40 7.88 1mg3H1 ASP 24 HA 0.01 0.22 0.51 -0.75 4.63 4.62 1mg3H1 ASP 24 HB2 0.02 0.05 -0.03 -0.04 2.71 2.70 1mg3H1 ASP 24 HB3 0.01 0.09 0.10 -0.04 2.70 2.86 1mg3H1 THR 25 H 0.04 -0.04 -0.13 -0.55 8.28 7.60 1mg3H1 THR 25 HA 0.04 0.06 0.29 -0.75 4.39 4.03 1mg3H1 THR 25 HB 0.09 0.02 0.06 -0.04 4.32 4.44 1mg3H1 THR 25 HG23 0.08 0.01 0.01 -0.04 1.22 1.27 1mg3H1 GLU 26 H 0.03 0.15 0.16 -0.55 8.60 8.38 1mg3H1 GLU 26 HA 0.01 0.18 0.43 -0.75 4.29 4.16 1mg3H1 GLU 26 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 1mg3H1 GLU 26 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 1mg3H1 GLU 26 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1mg3H1 GLU 26 HG3 0.03 -0.00 0.03 -0.04 2.34 2.36 1mg3H1 ALA 27 H -0.04 0.04 -0.25 -0.55 8.40 7.60 1mg3H1 ALA 27 HA -0.17 0.09 0.37 -0.75 4.34 3.87 1mg3H1 ALA 27 HB3 -0.47 0.00 -0.01 -0.04 1.41 0.89 1mg3H1 VAL 28 H 0.01 0.07 -0.28 -0.55 8.24 7.49 1mg3H1 VAL 28 HA 0.06 0.02 0.33 -0.75 4.13 3.79 1mg3H1 VAL 28 HB 0.03 0.25 -0.14 -0.04 2.12 2.22 1mg3H1 VAL 28 HG13 0.02 0.00 -0.05 -0.04 0.97 0.90 1mg3H1 VAL 28 HG23 0.07 -0.01 -0.15 -0.04 0.95 0.81 1mg3H1 LYS 29 H 0.01 0.40 -0.30 -0.55 8.42 7.97 1mg3H1 LYS 29 HA -0.04 0.05 0.38 -0.75 4.32 3.96 1mg3H1 LYS 29 HB2 0.01 0.04 0.18 -0.04 1.87 2.06 1mg3H1 LYS 29 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.71 1mg3H1 LYS 29 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 1mg3H1 LYS 29 HG3 -0.00 0.31 0.00 -0.04 1.46 1.73 1mg3H1 LYS 29 HD2 -0.00 -0.10 0.01 -0.04 1.69 1.56 1mg3H1 LYS 29 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1mg3H1 LYS 29 HE2 0.00 0.32 0.06 -0.04 2.99 3.32 1mg3H1 LYS 29 HE3 -0.01 -0.09 0.00 -0.04 2.99 2.86 1mg3H1 HIS 30 H 0.09 0.71 0.01 -0.55 8.41 8.67 1mg3H1 HIS 30 HA -0.04 0.05 0.44 -0.75 4.63 4.32 1mg3H1 HIS 30 HB2 -0.04 -0.00 0.11 -0.04 3.26 3.29 1mg3H1 HIS 30 HB3 -0.04 -0.02 0.12 -0.04 3.20 3.22 1mg3H1 HIS 30 HD2 -0.02 -0.01 -0.00 -0.04 6.97 6.89 1mg3H1 HIS 30 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 1mg3H1 PHE 31 H 0.17 0.68 -0.10 -0.55 8.34 8.54 1mg3H1 PHE 31 HA 0.05 0.19 0.54 -0.75 4.62 4.64 1mg3H1 PHE 31 HB2 -0.08 -0.07 0.08 -0.04 3.15 3.04 1mg3H1 PHE 31 HB3 -0.13 0.01 0.18 -0.04 3.06 3.08 1mg3H1 PHE 31 HD2 -0.25 0.02 -0.36 -0.04 7.28 6.64 1mg3H1 PHE 31 HE2 -1.00 -0.01 -0.29 -0.04 7.38 6.04 1mg3H1 PHE 31 HZ 0.16 0.02 -0.07 -0.04 7.32 7.40 1mg3H1 LEU 32 H -0.06 0.63 0.06 -0.55 8.37 8.45 1mg3H1 LEU 32 HA -0.35 0.01 0.35 -0.75 4.35 3.61 1mg3H1 LEU 32 HB2 -0.17 0.10 0.12 -0.04 1.64 1.66 1mg3H1 LEU 32 HB3 -0.24 -0.02 0.08 -0.04 1.64 1.42 1mg3H1 LEU 32 HG -0.10 0.09 0.15 -0.04 1.64 1.74 1mg3H1 LEU 32 HD13 -0.27 -0.02 -0.01 -0.04 0.93 0.59 1mg3H1 LEU 32 HD23 -0.59 -0.02 0.01 -0.04 0.89 0.25 1mg3H1 GLU 33 H -0.17 0.21 -0.59 -0.55 8.60 7.50 1mg3H1 GLU 33 HA -0.16 0.15 0.74 -0.75 4.29 4.28 1mg3H1 GLU 33 HB2 -0.14 -0.02 0.08 -0.04 2.09 1.97 1mg3H1 GLU 33 HB3 -0.22 0.02 0.12 -0.04 1.99 1.88 1mg3H1 GLU 33 HG2 -0.17 0.02 -0.15 -0.04 2.34 1.99 1mg3H1 GLU 33 HG3 -0.13 0.01 0.08 -0.04 2.34 2.26 1mg3H1 THR 34 H -0.20 0.41 0.07 -0.55 8.28 8.01 1mg3H1 THR 34 HA -0.14 0.27 1.03 -0.75 4.39 4.79 1mg3H1 THR 34 HB -0.07 -0.05 0.18 -0.04 4.32 4.35 1mg3H1 THR 34 HG23 -0.31 -0.01 -0.11 -0.04 1.22 0.75 1mg3H1 GLY 35 H -0.31 0.61 0.09 -0.55 8.43 8.28 1mg3H1 GLY 35 HA2 -0.55 0.02 0.28 -0.51 4.01 3.26 1mg3H1 GLY 35 HA3 -0.17 -0.02 0.34 -0.51 4.01 3.65 1mg3H1 GLU 36 H 0.11 0.13 -0.47 -0.55 8.60 7.83 1mg3H1 GLU 36 HA 0.18 0.15 0.84 -0.75 4.29 4.70 1mg3H1 GLU 36 HB2 0.15 0.16 -0.06 -0.04 2.09 2.30 1mg3H1 GLU 36 HB3 0.33 -0.03 -0.05 -0.04 1.99 2.20 1mg3H1 GLU 36 HG2 0.05 -0.11 -0.39 -0.04 2.34 1.85 1mg3H1 GLU 36 HG3 0.09 0.06 -0.06 -0.04 2.34 2.40 1mg3H1 ASN 37 H 0.13 0.27 0.06 -0.55 8.53 8.44 1mg3H1 ASN 37 HA -0.00 0.14 0.82 -0.75 4.76 4.97 1mg3H1 ASN 37 HB2 -0.08 0.07 -0.02 -0.04 2.88 2.80 1mg3H1 ASN 37 HB3 0.03 0.08 0.19 -0.04 2.79 3.05 1mg3H1 ASN 37 HD21 0.07 0.35 0.03 -0.04 7.03 7.45 1mg3H1 ASN 37 HD22 -0.02 0.04 -0.06 -0.04 7.74 7.65 1mg3H1 VAL 38 H -0.15 0.28 -0.05 -0.55 8.24 7.77 1mg3H1 VAL 38 HA -0.11 0.12 0.22 -0.75 4.13 3.60 1mg3H1 VAL 38 HB -0.20 0.04 0.04 -0.04 2.12 1.96 1mg3H1 VAL 38 HG13 -0.45 0.03 -0.04 -0.04 0.97 0.48 1mg3H1 VAL 38 HG23 -0.47 -0.01 -0.11 -0.04 0.95 0.31 1mg3H1 TYR 39 H -0.09 -0.03 -0.77 -0.55 8.29 6.85 1mg3H1 TYR 39 HA 0.01 0.12 0.53 -0.75 4.56 4.47 1mg3H1 TYR 39 HB2 0.00 0.09 -0.12 -0.04 3.06 2.99 1mg3H1 TYR 39 HB3 0.02 -0.02 0.01 -0.04 2.98 2.96 1mg3H1 TYR 39 HD2 -0.00 0.06 -0.25 -0.04 7.15 6.92 1mg3H1 TYR 39 HE2 0.01 0.02 -0.07 -0.04 6.85 6.76 1mg3H1 ASN 40 H 0.09 0.60 -0.11 -0.55 8.53 8.57 1mg3H1 ASN 40 HA 0.12 -0.04 0.39 -0.75 4.76 4.48 1mg3H1 ASN 40 HB2 0.11 0.04 0.13 -0.04 2.88 3.12 1mg3H1 ASN 40 HB3 0.16 0.02 -0.04 -0.04 2.79 2.89 1mg3H1 ASN 40 HD21 0.13 -0.09 0.03 -0.04 7.03 7.06 1mg3H1 ASN 40 HD22 0.21 0.18 0.09 -0.04 7.74 8.19 1mg3H1 GLU 41 H 0.11 0.14 0.21 -0.55 8.60 8.50 1mg3H1 GLU 41 HA 0.08 0.01 0.31 -0.75 4.29 3.94 1mg3H1 GLU 41 HB2 0.12 0.14 0.04 -0.04 2.09 2.34 1mg3H1 GLU 41 HB3 0.16 0.01 0.20 -0.04 1.99 2.31 1mg3H1 GLU 41 HG2 0.13 -0.08 -0.22 -0.04 2.34 2.13 1mg3H1 GLU 41 HG3 0.21 0.07 -0.04 -0.04 2.34 2.53 1mg3H1 ASP 42 H 0.08 0.24 -0.03 -0.55 8.40 8.14 1mg3H1 ASP 42 HA 0.07 0.24 0.79 -0.75 4.63 4.98 1mg3H1 ASP 42 HB2 0.14 0.19 -0.07 -0.04 2.71 2.93 1mg3H1 ASP 42 HB3 0.12 -0.05 0.21 -0.04 2.70 2.93 1mg3H1 PRO 43 HA 0.04 0.07 0.37 -0.51 4.44 4.41 1mg3H1 PRO 43 HB2 0.04 0.04 -0.01 -0.04 2.28 2.30 1mg3H1 PRO 43 HB3 0.05 0.11 0.10 -0.04 2.02 2.24 1mg3H1 PRO 43 HG2 0.04 -0.12 0.09 -0.04 2.03 2.00 1mg3H1 PRO 43 HG3 0.05 0.11 0.08 -0.04 2.03 2.22 1mg3H1 PRO 43 HD2 0.06 0.13 0.27 -0.04 3.68 4.09 1mg3H1 PRO 43 HD3 0.06 0.29 0.10 -0.04 3.65 4.06 1mg3H1 GLU 44 H 0.03 0.12 -0.22 -0.55 8.60 7.99 1mg3H1 GLU 44 HA 0.01 0.09 0.38 -0.75 4.29 4.01 1mg3H1 GLU 44 HB2 0.03 -0.02 -0.00 -0.04 2.09 2.05 1mg3H1 GLU 44 HB3 0.01 0.01 0.03 -0.04 1.99 2.00 1mg3H1 GLU 44 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1mg3H1 GLU 44 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 1mg3H1 ILE 45 H 0.00 0.37 -0.28 -0.55 8.25 7.79 1mg3H1 ILE 45 HA -0.10 0.08 0.72 -0.75 4.18 4.12 1mg3H1 ILE 45 HB -0.04 0.09 0.15 -0.04 1.89 2.05 1mg3H1 ILE 45 HG12 -0.87 -0.04 -0.03 -0.04 1.49 0.51 1mg3H1 ILE 45 HG13 -0.44 -0.04 0.01 -0.04 1.21 0.70 1mg3H1 ILE 45 HG23 -0.15 -0.02 -0.16 -0.04 0.93 0.56 1mg3H1 ILE 45 HD13 -0.04 0.01 -0.21 -0.04 0.88 0.59 1mg3H1 LEU 46 H 0.00 0.43 -0.00 -0.55 8.37 8.26 1mg3H1 LEU 46 HA 0.09 -0.04 0.31 -0.75 4.35 3.95 1mg3H1 LEU 46 HB2 0.04 0.15 0.10 -0.04 1.64 1.88 1mg3H1 LEU 46 HB3 0.16 0.00 -0.01 -0.04 1.64 1.75 1mg3H1 LEU 46 HG 0.01 0.08 -0.27 -0.04 1.64 1.42 1mg3H1 LEU 46 HD13 -0.15 0.01 -0.08 -0.04 0.93 0.67 1mg3H1 LEU 46 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 1mg3H1 PRO 47 HA -0.16 0.06 0.45 -0.51 4.44 4.28 1mg3H1 PRO 47 HB2 -0.06 0.01 0.05 -0.04 2.28 2.23 1mg3H1 PRO 47 HB3 -0.06 0.01 0.06 -0.04 2.02 1.99 1mg3H1 PRO 47 HG2 -0.02 0.06 0.04 -0.04 2.03 2.07 1mg3H1 PRO 47 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 1mg3H1 PRO 47 HD2 -0.03 0.17 -0.38 -0.04 3.68 3.40 1mg3H1 PRO 47 HD3 -0.00 0.21 0.08 -0.04 3.65 3.90 1mg3H1 GLU 48 H -0.10 0.32 -0.11 -0.55 8.60 8.16 1mg3H1 GLU 48 HA -0.12 0.08 0.54 -0.75 4.29 4.04 1mg3H1 GLU 48 HB2 -0.08 0.02 0.10 -0.04 2.09 2.09 1mg3H1 GLU 48 HB3 -0.10 0.08 0.07 -0.04 1.99 1.99 1mg3H1 GLU 48 HG2 -0.08 -0.05 0.02 -0.04 2.34 2.20 1mg3H1 GLU 48 HG3 -0.06 0.01 0.05 -0.04 2.34 2.29 1mg3H1 ALA 49 H -0.13 0.47 -0.19 -0.55 8.40 8.00 1mg3H1 ALA 49 HA -0.04 -0.02 0.31 -0.75 4.34 3.84 1mg3H1 ALA 49 HB3 0.11 0.04 -0.01 -0.04 1.41 1.51 1mg3H1 GLU 50 H -0.66 0.67 -0.05 -0.55 8.60 8.02 1mg3H1 GLU 50 HA -2.73 0.05 0.39 -0.75 4.29 1.24 1mg3H1 GLU 50 HB2 -2.74 0.05 0.11 -0.04 2.09 -0.53 1mg3H1 GLU 50 HB3 -0.82 0.13 0.14 -0.04 1.99 1.40 1mg3H1 GLU 50 HG2 -0.45 -0.05 -0.19 -0.04 2.34 1.60 1mg3H1 GLU 50 HG3 -0.81 0.02 0.05 -0.04 2.34 1.55 1mg3H1 GLU 51 H -0.32 0.30 -0.37 -0.55 8.60 7.66 1mg3H1 GLU 51 HA -0.13 0.04 0.51 -0.75 4.29 3.96 1mg3H1 GLU 51 HB2 -0.14 0.07 0.13 -0.04 2.09 2.11 1mg3H1 GLU 51 HB3 -0.12 0.09 0.14 -0.04 1.99 2.06 1mg3H1 GLU 51 HG2 -0.07 -0.01 0.01 -0.04 2.34 2.23 1mg3H1 GLU 51 HG3 -0.06 -0.02 -0.11 -0.04 2.34 2.11 1mg3H1 LEU 52 H -0.12 0.50 -0.18 -0.55 8.37 8.02 1mg3H1 LEU 52 HA -0.03 0.01 0.44 -0.75 4.35 4.01 1mg3H1 LEU 52 HB2 -0.05 0.25 0.26 -0.04 1.64 2.06 1mg3H1 LEU 52 HB3 0.02 -0.01 0.02 -0.04 1.64 1.64 1mg3H1 LEU 52 HG -0.00 -0.02 0.04 -0.04 1.64 1.62 1mg3H1 LEU 52 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1mg3H1 LEU 52 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 1mg3H1 TYR 53 H 0.05 0.48 -0.28 -0.55 8.29 7.99 1mg3H1 TYR 53 HA 0.06 0.03 0.47 -0.75 4.56 4.36 1mg3H1 TYR 53 HB2 0.29 0.04 0.07 -0.04 3.06 3.42 1mg3H1 TYR 53 HB3 0.04 0.20 0.15 -0.04 2.98 3.33 1mg3H1 TYR 53 HD2 0.19 0.04 -0.17 -0.04 7.15 7.17 1mg3H1 TYR 53 HE2 0.11 0.10 -0.09 -0.04 6.85 6.93 1mg3H1 ALA 54 H 0.09 0.47 -0.11 -0.55 8.40 8.30 1mg3H1 ALA 54 HA 0.15 -0.04 0.40 -0.75 4.34 4.09 1mg3H1 ALA 54 HB3 0.01 0.06 0.16 -0.04 1.41 1.61 1mg3H1 GLY 55 H -0.03 0.48 -0.12 -0.55 8.43 8.21 1mg3H1 GLY 55 HA2 -0.04 0.04 0.46 -0.51 4.01 3.96 1mg3H1 GLY 55 HA3 -0.04 0.02 0.31 -0.51 4.01 3.79 1mg3H1 MET 56 H -0.09 0.19 -0.50 -0.55 8.47 7.52 1mg3H1 MET 56 HA -0.08 0.24 1.13 -0.75 4.52 5.05 1mg3H1 MET 56 HB2 -0.07 0.27 0.15 -0.04 2.15 2.45 1mg3H1 MET 56 HB3 -0.08 -0.06 -0.01 -0.04 2.03 1.84 1mg3H1 MET 56 HG2 -0.06 -0.02 -0.31 -0.04 2.63 2.20 1mg3H1 MET 56 HG3 -0.05 -0.01 -0.04 -0.04 2.56 2.42 1mg3H1 MET 56 HE3 -0.08 0.02 0.13 -0.04 2.10 2.13 1mg3H1 CYS 57 H -0.34 0.93 0.26 -0.55 8.50 8.81 1mg3H1 CYS 57 HA -0.13 0.23 1.12 -0.75 4.58 5.04 1mg3H1 CYS 57 HB2 -1.78 0.03 -0.01 -0.04 2.97 1.16 1mg3H1 CYS 57 HB3 -0.23 -0.02 0.01 -0.04 2.97 2.69 1mg3H1 SER 58 H -0.37 0.38 0.09 -0.55 8.46 8.01 1mg3H1 SER 58 HA 0.16 0.25 0.14 -0.75 4.49 4.29 1mg3H1 SER 58 HB2 0.13 -0.11 -0.18 -0.04 3.95 3.75 1mg3H1 SER 58 HB3 0.25 0.05 0.04 -0.04 3.93 4.23 1mg3H1 GLY 59 H -0.06 0.21 -0.37 -0.55 8.43 7.66 1mg3H1 GLY 59 HA2 -0.02 0.02 0.29 -0.51 4.01 3.78 1mg3H1 GLY 59 HA3 -0.05 0.07 0.19 -0.51 4.01 3.71 1mg3H1 CYS 60 H -0.07 0.30 -0.29 -0.55 8.50 7.89 1mg3H1 CYS 60 HA -0.09 0.15 0.99 -0.75 4.58 4.87 1mg3H1 CYS 60 HB2 -0.19 0.11 0.07 -0.04 2.97 2.92 1mg3H1 CYS 60 HB3 -0.29 -0.08 -0.00 -0.04 2.97 2.55 1mg3H1 HIS 61 H 0.03 0.77 0.10 -0.55 8.41 8.77 1mg3H1 HIS 61 HA 0.06 0.15 0.89 -0.75 4.63 4.98 1mg3H1 HIS 61 HB2 0.06 0.06 -0.06 -0.04 3.26 3.28 1mg3H1 HIS 61 HB3 0.17 -0.07 0.08 -0.04 3.20 3.34 1mg3H1 HIS 61 HD2 -0.03 0.03 -0.01 -0.04 6.97 6.90 1mg3H1 HIS 61 HE1 0.08 -0.04 -0.10 -0.04 7.75 7.65 1mg3H1 GLY 62 H 0.11 0.53 -0.20 -0.55 8.43 8.32 1mg3H1 GLY 62 HA2 0.13 0.09 0.27 -0.51 4.01 3.99 1mg3H1 GLY 62 HA3 0.18 0.04 0.56 -0.51 4.01 4.28 1mg3H1 HIS 63 H 0.19 0.19 0.11 -0.55 8.41 8.36 1mg3H1 HIS 63 HA 0.06 0.08 0.41 -0.75 4.63 4.43 1mg3H1 HIS 63 HB2 -0.08 0.02 0.12 -0.04 3.26 3.28 1mg3H1 HIS 63 HB3 -0.23 -0.03 0.10 -0.04 3.20 3.00 1mg3H1 HIS 63 HD2 -0.25 -0.00 -0.02 -0.04 6.97 6.65 1mg3H1 HIS 63 HE1 -0.04 0.01 -0.00 -0.04 7.75 7.67 1mg3H1 TYR 64 H 0.15 0.00 -0.16 -0.55 8.29 7.73 1mg3H1 TYR 64 HA -0.12 0.29 0.81 -0.75 4.56 4.78 1mg3H1 TYR 64 HB2 0.08 -0.06 0.04 -0.04 3.06 3.07 1mg3H1 TYR 64 HB3 0.13 0.14 0.13 -0.04 2.98 3.33 1mg3H1 TYR 64 HD2 0.12 0.04 -0.03 -0.04 7.15 7.23 1mg3H1 TYR 64 HE2 0.13 0.01 -0.03 -0.04 6.85 6.93 1mg3H1 ALA 65 H 0.22 0.33 -0.65 -0.55 8.40 7.75 1mg3H1 ALA 65 HA 0.28 0.38 0.24 -0.75 4.34 4.49 1mg3H1 ALA 65 HB3 0.00 0.04 -0.10 -0.04 1.41 1.31 1mg3H1 GLU 66 H 0.17 -0.10 -0.40 -0.55 8.60 7.72 1mg3H1 GLU 66 HA 0.07 0.07 0.47 -0.75 4.29 4.14 1mg3H1 GLU 66 HB2 0.08 0.01 0.11 -0.04 2.09 2.25 1mg3H1 GLU 66 HB3 0.15 -0.00 0.01 -0.04 1.99 2.11 1mg3H1 GLU 66 HG2 0.10 0.33 -0.35 -0.04 2.34 2.39 1mg3H1 GLU 66 HG3 0.11 -0.01 -0.04 -0.04 2.34 2.36 1mg3H1 GLY 67 H 0.16 0.21 -0.48 -0.55 8.43 7.77 1mg3H1 GLY 67 HA2 0.17 0.19 0.02 -0.51 4.01 3.88 1mg3H1 GLY 67 HA3 0.09 0.07 0.60 -0.51 4.01 4.27 1mg3H1 LYS 68 H 0.05 0.58 -0.05 -0.55 8.42 8.45 1mg3H1 LYS 68 HA 0.03 0.07 0.44 -0.75 4.32 4.11 1mg3H1 LYS 68 HB2 0.06 -0.03 -0.27 -0.04 1.87 1.59 1mg3H1 LYS 68 HB3 0.01 0.02 -0.10 -0.04 1.79 1.68 1mg3H1 LYS 68 HG2 -0.00 0.05 -0.05 -0.04 1.46 1.41 1mg3H1 LYS 68 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1mg3H1 LYS 68 HD2 0.03 -0.10 -0.03 -0.04 1.69 1.56 1mg3H1 LYS 68 HD3 -0.00 0.20 0.04 -0.04 1.68 1.88 1mg3H1 LYS 68 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1mg3H1 LYS 68 HE3 0.01 -0.04 0.00 -0.04 2.99 2.92 1mg3H1 ILE 69 H -0.05 0.29 0.25 -0.55 8.25 8.19 1mg3H1 ILE 69 HA -0.03 0.04 0.57 -0.75 4.18 4.00 1mg3H1 ILE 69 HB -0.10 0.01 0.30 -0.04 1.89 2.05 1mg3H1 ILE 69 HG12 -0.03 -0.02 0.07 -0.04 1.49 1.47 1mg3H1 ILE 69 HG13 -0.03 0.02 0.15 -0.04 1.21 1.30 1mg3H1 ILE 69 HG23 -0.06 -0.02 -0.04 -0.04 0.93 0.77 1mg3H1 ILE 69 HD13 -0.04 -0.01 0.04 -0.04 0.88 0.84 1mg3H1 GLY 70 H -0.21 0.65 0.12 -0.55 8.43 8.44 1mg3H1 GLY 70 HA2 -0.05 0.15 0.80 -0.51 4.01 4.40 1mg3H1 GLY 70 HA3 -0.41 -0.02 0.19 -0.51 4.01 3.26 1mg3H1 PRO 71 HA 0.10 0.02 0.33 -0.51 4.44 4.38 1mg3H1 PRO 71 HB2 0.10 0.15 0.03 -0.04 2.28 2.53 1mg3H1 PRO 71 HB3 0.11 -0.02 0.11 -0.04 2.02 2.18 1mg3H1 PRO 71 HG2 0.28 0.08 -0.05 -0.04 2.03 2.30 1mg3H1 PRO 71 HG3 0.21 -0.03 0.04 -0.04 2.03 2.21 1mg3H1 PRO 71 HD2 0.28 0.05 0.13 -0.04 3.68 4.11 1mg3H1 PRO 71 HD3 0.13 0.12 0.18 -0.04 3.65 4.04 1mg3H1 GLY 72 H 0.06 0.06 0.13 -0.55 8.43 8.13 1mg3H1 GLY 72 HA2 0.11 0.06 0.19 -0.51 4.01 3.87 1mg3H1 GLY 72 HA3 0.02 0.07 0.12 -0.51 4.01 3.72 1mg3H1 LEU 73 H 0.01 0.74 0.33 -0.55 8.37 8.90 1mg3H1 LEU 73 HA -0.31 0.15 0.79 -0.75 4.35 4.23 1mg3H1 LEU 73 HB2 0.01 0.00 0.10 -0.04 1.64 1.70 1mg3H1 LEU 73 HB3 0.05 -0.01 0.09 -0.04 1.64 1.72 1mg3H1 LEU 73 HG 0.13 -0.04 -0.02 -0.04 1.64 1.68 1mg3H1 LEU 73 HD13 -0.18 0.07 -0.28 -0.04 0.93 0.50 1mg3H1 LEU 73 HD23 -0.22 -0.02 -0.06 -0.04 0.89 0.55 1mg3H1 ASN 74 H -0.07 0.13 0.04 -0.55 8.53 8.08 1mg3H1 ASN 74 HA 0.02 0.30 0.91 -0.75 4.76 5.23 1mg3H1 ASN 74 HB2 0.03 0.28 0.13 -0.04 2.88 3.28 1mg3H1 ASN 74 HB3 -0.02 0.07 -0.08 -0.04 2.79 2.72 1mg3H1 ASN 74 HD21 0.06 -0.14 -0.04 -0.04 7.03 6.87 1mg3H1 ASN 74 HD22 0.08 0.33 -0.15 -0.04 7.74 7.95 1mg3H1 ASP 75 H -0.23 0.17 -0.22 -0.55 8.40 7.57 1mg3H1 ASP 75 HA 0.14 0.15 0.91 -0.75 4.63 5.07 1mg3H1 ASP 75 HB2 0.01 -0.15 0.15 -0.04 2.71 2.69 1mg3H1 ASP 75 HB3 -0.02 0.10 -0.08 -0.04 2.70 2.66 1mg3H1 ALA 76 H 0.15 0.11 0.10 -0.55 8.40 8.20 1mg3H1 ALA 76 HA 0.27 0.20 0.45 -0.75 4.34 4.51 1mg3H1 ALA 76 HB3 0.25 -0.00 0.07 -0.04 1.41 1.69 1mg3H1 TYR 77 H -0.04 0.01 -0.28 -0.55 8.29 7.43 1mg3H1 TYR 77 HA -0.00 0.18 0.82 -0.75 4.56 4.80 1mg3H1 TYR 77 HB2 -0.03 -0.03 -0.02 -0.04 3.06 2.94 1mg3H1 TYR 77 HB3 -0.11 -0.02 0.02 -0.04 2.98 2.82 1mg3H1 TYR 77 HD2 -0.02 -0.02 -0.17 -0.04 7.15 6.90 1mg3H1 TYR 77 HE2 -0.00 -0.03 -0.13 -0.04 6.85 6.64 1mg3H1 TRP 78 H -0.42 0.22 0.07 -0.55 7.97 7.30 1mg3H1 TRP 78 HA -0.22 0.22 0.84 -0.75 4.62 4.70 1mg3H1 TRP 78 HB2 -0.18 -0.03 -0.25 -0.04 3.23 2.73 1mg3H1 TRP 78 HB3 -0.10 -0.06 -0.22 -0.04 3.23 2.81 1mg3H1 TRP 78 HD1 -0.03 0.04 -0.14 -0.04 7.22 7.05 1mg3H1 TRP 78 HE1 0.03 -0.03 -0.13 -0.04 10.20 10.03 1mg3H1 TRP 78 HE3 -0.04 -0.14 -0.03 -0.04 7.59 7.34 1mg3H1 TRP 78 HZ2 -0.38 -0.04 -0.11 -0.04 7.44 6.87 1mg3H1 TRP 78 HZ3 -0.10 -0.06 -0.01 -0.04 7.13 6.92 1mg3H1 TRP 78 HH2 -0.23 0.03 -0.02 -0.04 7.19 6.94 1mg3H1 THR 79 H -0.01 0.23 0.07 -0.55 8.28 8.02 1mg3H1 THR 79 HA -0.13 0.07 0.39 -0.75 4.39 3.96 1mg3H1 THR 79 HB -0.21 -0.01 0.04 -0.04 4.32 4.10 1mg3H1 THR 79 HG23 -0.41 0.00 0.00 -0.04 1.22 0.77 1mg3H1 TYR 80 H 0.14 0.06 -0.34 -0.55 8.29 7.60 1mg3H1 TYR 80 HA 0.03 0.27 0.82 -0.75 4.56 4.93 1mg3H1 TYR 80 HB2 0.04 -0.04 0.10 -0.04 3.06 3.12 1mg3H1 TYR 80 HB3 0.02 -0.01 0.03 -0.04 2.98 2.97 1mg3H1 TYR 80 HD2 0.06 0.01 -0.02 -0.04 7.15 7.16 1mg3H1 TYR 80 HE2 0.06 0.01 -0.03 -0.04 6.85 6.84 1mg3H1 PRO 81 HA 0.06 0.08 0.32 -0.51 4.44 4.40 1mg3H1 PRO 81 HB2 0.04 0.03 -0.03 -0.04 2.28 2.28 1mg3H1 PRO 81 HB3 0.05 0.07 0.10 -0.04 2.02 2.19 1mg3H1 PRO 81 HG2 0.07 -0.06 0.05 -0.04 2.03 2.05 1mg3H1 PRO 81 HG3 0.05 0.08 0.07 -0.04 2.03 2.19 1mg3H1 PRO 81 HD2 0.09 0.15 0.24 -0.04 3.68 4.12 1mg3H1 PRO 81 HD3 0.01 0.25 0.04 -0.04 3.65 3.91 1mg3H1 GLY 82 H 0.04 0.13 -0.31 -0.55 8.43 7.75 1mg3H1 GLY 82 HA2 -0.04 0.05 0.36 -0.51 4.01 3.88 1mg3H1 GLY 82 HA3 -0.02 0.05 0.27 -0.51 4.01 3.80 1mg3H1 ASN 83 H -0.16 0.70 -0.27 -0.55 8.53 8.26 1mg3H1 ASN 83 HA -0.45 -0.09 0.23 -0.75 4.76 3.70 1mg3H1 ASN 83 HB2 -0.52 0.07 0.00 -0.04 2.88 2.39 1mg3H1 ASN 83 HB3 -1.30 0.02 0.10 -0.04 2.79 1.57 1mg3H1 ASN 83 HD21 0.16 -0.01 -0.03 -0.04 7.03 7.11 1mg3H1 ASN 83 HD22 0.31 -0.08 0.01 -0.04 7.74 7.94 1mg3H1 GLU 84 H -0.38 0.45 -0.75 -0.55 8.60 7.37 1mg3H1 GLU 84 HA -0.53 0.11 0.56 -0.75 4.29 3.67 1mg3H1 GLU 84 HB2 0.13 -0.05 0.14 -0.04 2.09 2.27 1mg3H1 GLU 84 HB3 -0.04 0.02 0.09 -0.04 1.99 2.02 1mg3H1 GLU 84 HG2 -0.07 0.17 0.04 -0.04 2.34 2.45 1mg3H1 GLU 84 HG3 -0.00 -0.04 -0.30 -0.04 2.34 1.95 1mg3H1 THR 85 H -0.26 0.45 -0.02 -0.55 8.28 7.90 1mg3H1 THR 85 HA 0.05 0.27 0.86 -0.75 4.39 4.81 1mg3H1 THR 85 HB 0.02 -0.09 0.20 -0.04 4.32 4.41 1mg3H1 THR 85 HG23 0.01 0.04 -0.06 -0.04 1.22 1.17 1mg3H1 ASP 86 H 0.07 0.29 0.21 -0.55 8.40 8.42 1mg3H1 ASP 86 HA -0.07 0.14 0.57 -0.75 4.63 4.52 1mg3H1 ASP 86 HB2 0.18 0.19 0.15 -0.04 2.71 3.19 1mg3H1 ASP 86 HB3 0.08 -0.05 0.01 -0.04 2.70 2.70 1mg3H1 VAL 87 H 0.11 0.13 -0.05 -0.55 8.24 7.88 1mg3H1 VAL 87 HA 0.55 0.12 0.47 -0.75 4.13 4.52 1mg3H1 VAL 87 HB -0.02 -0.03 0.06 -0.04 2.12 2.09 1mg3H1 VAL 87 HG13 -0.34 0.01 -0.10 -0.04 0.97 0.50 1mg3H1 VAL 87 HG23 -0.10 0.04 0.08 -0.04 0.95 0.92 1mg3H1 GLY 88 H 0.02 0.08 -0.31 -0.55 8.43 7.68 1mg3H1 GLY 88 HA2 0.06 0.10 0.41 -0.51 4.01 4.07 1mg3H1 GLY 88 HA3 -0.05 0.19 0.03 -0.51 4.01 3.67 1mg3H1 LEU 89 H -0.11 0.61 -0.08 -0.55 8.37 8.24 1mg3H1 LEU 89 HA -0.18 0.03 0.33 -0.75 4.35 3.78 1mg3H1 LEU 89 HB2 -0.32 0.30 0.15 -0.04 1.64 1.73 1mg3H1 LEU 89 HB3 -0.11 -0.03 -0.00 -0.04 1.64 1.45 1mg3H1 LEU 89 HG -0.44 0.12 0.03 -0.04 1.64 1.31 1mg3H1 LEU 89 HD13 -0.23 -0.01 -0.05 -0.04 0.93 0.60 1mg3H1 LEU 89 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.71 1mg3H1 PHE 90 H 0.24 0.41 -0.49 -0.55 8.34 7.94 1mg3H1 PHE 90 HA 0.01 -0.02 0.34 -0.75 4.62 4.20 1mg3H1 PHE 90 HB2 -0.02 0.06 0.07 -0.04 3.15 3.22 1mg3H1 PHE 90 HB3 0.45 0.12 0.09 -0.04 3.06 3.67 1mg3H1 PHE 90 HD2 0.12 0.03 -0.13 -0.04 7.28 7.26 1mg3H1 PHE 90 HE2 -0.25 -0.01 -0.06 -0.04 7.38 7.03 1mg3H1 PHE 90 HZ -0.15 -0.02 -0.05 -0.04 7.32 7.06 1mg3H1 SER 91 H 0.30 0.44 -0.33 -0.55 8.46 8.33 1mg3H1 SER 91 HA 0.10 -0.05 0.34 -0.75 4.49 4.12 1mg3H1 SER 91 HB2 0.11 0.08 0.17 -0.04 3.95 4.28 1mg3H1 SER 91 HB3 0.15 0.15 0.13 -0.04 3.93 4.32 1mg3H1 THR 92 H -0.01 0.50 -0.29 -0.55 8.28 7.93 1mg3H1 THR 92 HA -0.07 0.08 0.36 -0.75 4.39 4.01 1mg3H1 THR 92 HB -0.05 0.13 0.08 -0.04 4.32 4.45 1mg3H1 THR 92 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.94 1mg3H1 LEU 93 H -0.09 0.47 -0.13 -0.55 8.37 8.07 1mg3H1 LEU 93 HA -0.08 0.08 0.31 -0.75 4.35 3.90 1mg3H1 LEU 93 HB2 -0.18 0.02 0.06 -0.04 1.64 1.50 1mg3H1 LEU 93 HB3 -0.09 -0.06 -0.04 -0.04 1.64 1.41 1mg3H1 LEU 93 HG -0.05 0.16 0.00 -0.04 1.64 1.71 1mg3H1 LEU 93 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.77 1mg3H1 LEU 93 HD23 -0.03 -0.03 -0.06 -0.04 0.89 0.73 1mg3H1 TYR 94 H -0.25 0.68 -0.10 -0.55 8.29 8.07 1mg3H1 TYR 94 HA -0.15 -0.13 0.43 -0.75 4.56 3.95 1mg3H1 TYR 94 HB2 -0.97 0.04 0.03 -0.04 3.06 2.12 1mg3H1 TYR 94 HB3 -0.39 0.06 0.04 -0.04 2.98 2.64 1mg3H1 TYR 94 HD2 -0.20 0.01 -0.18 -0.04 7.15 6.74 1mg3H1 TYR 94 HE2 -0.20 -0.00 -0.14 -0.04 6.85 6.48 1mg3H1 GLY 95 H 0.01 0.64 -0.03 -0.55 8.43 8.51 1mg3H1 GLY 95 HA2 0.05 0.02 0.66 -0.51 4.01 4.23 1mg3H1 GLY 95 HA3 0.05 -0.06 0.32 -0.51 4.01 3.81 1mg3H1 GLY 96 H -0.06 0.46 -0.22 -0.55 8.43 8.06 1mg3H1 GLY 96 HA2 -0.07 0.14 -0.03 -0.51 4.01 3.55 1mg3H1 GLY 96 HA3 -0.06 0.04 0.28 -0.51 4.01 3.77 1mg3H1 ALA 97 H -0.03 0.57 -0.05 -0.55 8.40 8.34 1mg3H1 ALA 97 HA -0.14 0.05 0.70 -0.75 4.34 4.19 1mg3H1 ALA 97 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1mg3H1 THR 98 H 0.06 0.04 0.13 -0.55 8.28 7.97 1mg3H1 THR 98 HA 0.02 0.27 0.92 -0.75 4.39 4.84 1mg3H1 THR 98 HB 0.05 -0.11 0.17 -0.04 4.32 4.39 1mg3H1 THR 98 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 1mg3H1 GLY 99 H 0.02 0.08 0.11 -0.55 8.43 8.10 1mg3H1 GLY 99 HA2 0.01 0.03 0.32 -0.51 4.01 3.85 1mg3H1 GLY 99 HA3 0.02 -0.03 0.38 -0.51 4.01 3.87 1mg3H1 GLN 100 H -0.01 0.08 0.17 -0.55 8.47 8.16 1mg3H1 GLN 100 HA -0.03 0.04 0.34 -0.75 4.36 3.95 1mg3H1 GLN 100 HB2 -0.04 0.00 0.05 -0.04 2.15 2.13 1mg3H1 GLN 100 HB3 -0.05 0.01 0.03 -0.04 2.02 1.98 1mg3H1 GLN 100 HG2 -0.02 -0.08 0.13 -0.04 2.40 2.39 1mg3H1 GLN 100 HG3 -0.04 0.04 0.04 -0.04 2.39 2.39 1mg3H1 GLN 100 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 1mg3H1 GLN 100 HE22 -0.04 0.02 0.02 -0.04 7.69 7.65 1mg3H1 MET 101 H 0.00 0.13 -0.20 -0.55 8.47 7.86 1mg3H1 MET 101 HA -0.01 0.03 0.45 -0.75 4.52 4.23 1mg3H1 MET 101 HB2 0.07 -0.07 0.09 -0.04 2.15 2.20 1mg3H1 MET 101 HB3 0.04 -0.01 0.16 -0.04 2.03 2.18 1mg3H1 MET 101 HG2 0.08 -0.07 -0.07 -0.04 2.63 2.53 1mg3H1 MET 101 HG3 0.00 0.01 -0.23 -0.04 2.56 2.30 1mg3H1 MET 101 HE3 -0.00 0.04 -0.13 -0.04 2.10 1.97 1mg3H1 GLY 102 H -0.08 0.16 0.26 -0.55 8.43 8.22 1mg3H1 GLY 102 HA2 -0.07 0.19 0.82 -0.51 4.01 4.44 1mg3H1 GLY 102 HA3 -0.12 0.01 0.32 -0.51 4.01 3.72 1mg3H1 PRO 103 HA -0.20 0.19 0.10 -0.51 4.44 4.02 1mg3H1 PRO 103 HB2 -0.69 -0.16 0.14 -0.04 2.28 1.54 1mg3H1 PRO 103 HB3 -0.02 0.09 0.10 -0.04 2.02 2.16 1mg3H1 PRO 103 HG2 -0.64 -0.08 0.03 -0.04 2.03 1.30 1mg3H1 PRO 103 HG3 -0.04 0.01 0.08 -0.04 2.03 2.03 1mg3H1 PRO 103 HD2 -0.17 0.03 0.20 -0.04 3.68 3.70 1mg3H1 PRO 103 HD3 -0.07 0.25 0.14 -0.04 3.65 3.93 1mg3H1 MET 104 H -0.33 0.32 0.33 -0.55 8.47 8.24 1mg3H1 MET 104 HA -0.33 0.19 0.94 -0.75 4.52 4.57 1mg3H1 MET 104 HB2 -0.13 -0.03 -0.10 -0.04 2.15 1.84 1mg3H1 MET 104 HB3 -0.12 -0.12 0.09 -0.04 2.03 1.84 1mg3H1 MET 104 HG2 -0.15 0.29 -0.12 -0.04 2.63 2.62 1mg3H1 MET 104 HG3 -0.09 -0.13 -0.03 -0.04 2.56 2.27 1mg3H1 MET 104 HE3 -0.11 0.06 -0.09 -0.04 2.10 1.92 1mg3H1 TRP 105 H -0.64 0.24 0.09 -0.55 7.97 7.11 1mg3H1 TRP 105 HA -0.14 0.12 0.37 -0.75 4.62 4.21 1mg3H1 TRP 105 HB2 -0.19 0.04 -0.13 -0.04 3.23 2.91 1mg3H1 TRP 105 HB3 -1.10 -0.03 0.05 -0.04 3.23 2.12 1mg3H1 TRP 105 HD1 -1.01 0.31 0.14 -0.04 7.22 6.63 1mg3H1 TRP 105 HE1 -0.24 0.04 0.05 -0.04 10.20 10.01 1mg3H1 TRP 105 HE3 -0.09 0.11 -0.51 -0.04 7.59 7.06 1mg3H1 TRP 105 HZ2 -0.09 0.00 -0.00 -0.04 7.44 7.31 1mg3H1 TRP 105 HZ3 -0.05 -0.01 -0.04 -0.04 7.13 6.99 1mg3H1 TRP 105 HH2 -0.05 -0.02 -0.02 -0.04 7.19 7.06 1mg3H1 GLY 106 H -0.77 0.06 -0.44 -0.55 8.43 6.73 1mg3H1 GLY 106 HA2 0.16 0.15 0.59 -0.51 4.01 4.40 1mg3H1 GLY 106 HA3 -0.37 0.01 0.24 -0.51 4.01 3.38 1mg3H1 SER 107 H -0.21 0.15 -0.12 -0.55 8.46 7.74 1mg3H1 SER 107 HA -0.06 0.16 0.79 -0.75 4.49 4.63 1mg3H1 SER 107 HB2 -0.14 -0.03 0.02 -0.04 3.95 3.76 1mg3H1 SER 107 HB3 -0.13 0.05 0.07 -0.04 3.93 3.88 1mg3H1 LEU 108 H -0.04 0.56 0.06 -0.55 8.37 8.41 1mg3H1 LEU 108 HA 0.01 0.14 0.94 -0.75 4.35 4.70 1mg3H1 LEU 108 HB2 0.00 0.07 -0.07 -0.04 1.64 1.60 1mg3H1 LEU 108 HB3 0.04 -0.09 -0.10 -0.04 1.64 1.46 1mg3H1 LEU 108 HG -0.04 0.01 -0.26 -0.04 1.64 1.31 1mg3H1 LEU 108 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1mg3H1 LEU 108 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.82 1mg3H1 THR 109 H 0.06 0.03 0.15 -0.55 8.28 7.98 1mg3H1 THR 109 HA 0.13 0.26 0.76 -0.75 4.39 4.78 1mg3H1 THR 109 HB 0.09 0.17 0.27 -0.04 4.32 4.81 1mg3H1 THR 109 HG23 0.06 0.01 0.02 -0.04 1.22 1.26 1mg3H1 LEU 110 H 0.17 0.30 0.11 -0.55 8.37 8.40 1mg3H1 LEU 110 HA 0.30 0.08 0.35 -0.75 4.35 4.33 1mg3H1 LEU 110 HB2 0.14 0.15 0.22 -0.04 1.64 2.11 1mg3H1 LEU 110 HB3 0.13 -0.04 0.03 -0.04 1.64 1.72 1mg3H1 LEU 110 HG 0.29 0.00 0.04 -0.04 1.64 1.93 1mg3H1 LEU 110 HD13 0.30 0.01 0.01 -0.04 0.93 1.21 1mg3H1 LEU 110 HD23 0.14 0.02 0.03 -0.04 0.89 1.04 1mg3H1 ASP 111 H 0.11 0.32 -0.06 -0.55 8.40 8.23 1mg3H1 ASP 111 HA 0.17 0.03 0.41 -0.75 4.63 4.49 1mg3H1 ASP 111 HB2 0.11 0.03 0.09 -0.04 2.71 2.90 1mg3H1 ASP 111 HB3 0.10 0.02 0.07 -0.04 2.70 2.84 1mg3H1 GLU 112 H 0.09 0.07 -0.17 -0.55 8.60 8.04 1mg3H1 GLU 112 HA 0.02 0.03 0.36 -0.75 4.29 3.95 1mg3H1 GLU 112 HB2 0.05 -0.04 0.18 -0.04 2.09 2.24 1mg3H1 GLU 112 HB3 0.02 0.10 0.07 -0.04 1.99 2.14 1mg3H1 GLU 112 HG2 0.01 0.02 0.05 -0.04 2.34 2.39 1mg3H1 GLU 112 HG3 0.04 -0.08 0.11 -0.04 2.34 2.37 1mg3H1 MET 113 H 0.12 0.55 -0.38 -0.55 8.47 8.21 1mg3H1 MET 113 HA 0.07 0.07 0.38 -0.75 4.52 4.28 1mg3H1 MET 113 HB2 0.25 0.14 0.09 -0.04 2.15 2.59 1mg3H1 MET 113 HB3 0.13 -0.02 -0.09 -0.04 2.03 2.02 1mg3H1 MET 113 HG2 0.04 -0.01 -0.16 -0.04 2.63 2.47 1mg3H1 MET 113 HG3 0.13 0.17 -0.30 -0.04 2.56 2.52 1mg3H1 MET 113 HE3 0.05 0.02 -0.36 -0.04 2.10 1.77 1mg3H1 LEU 114 H 0.12 0.48 -0.06 -0.55 8.37 8.36 1mg3H1 LEU 114 HA -0.02 0.05 0.33 -0.75 4.35 3.94 1mg3H1 LEU 114 HB2 0.21 0.08 0.09 -0.04 1.64 1.98 1mg3H1 LEU 114 HB3 0.03 -0.12 -0.02 -0.04 1.64 1.49 1mg3H1 LEU 114 HG -0.07 0.25 0.09 -0.04 1.64 1.87 1mg3H1 LEU 114 HD13 -0.11 -0.04 -0.16 -0.04 0.93 0.58 1mg3H1 LEU 114 HD23 -1.00 -0.01 -0.06 -0.04 0.89 -0.22 1mg3H1 ARG 115 H 0.10 0.40 -0.49 -0.55 8.46 7.91 1mg3H1 ARG 115 HA -0.01 0.01 0.43 -0.75 4.34 4.02 1mg3H1 ARG 115 HB2 -0.03 0.16 0.10 -0.04 1.90 2.09 1mg3H1 ARG 115 HB3 -0.12 -0.03 -0.04 -0.04 1.80 1.56 1mg3H1 ARG 115 HG2 -0.66 -0.10 -0.07 -0.04 1.67 0.80 1mg3H1 ARG 115 HG3 -0.06 0.26 -0.09 -0.04 1.67 1.74 1mg3H1 ARG 115 HD2 -0.16 0.00 -0.09 -0.04 3.22 2.93 1mg3H1 ARG 115 HD3 -0.35 0.03 -0.04 -0.04 3.22 2.82 1mg3H1 THR 116 H 0.07 0.60 -0.02 -0.55 8.28 8.38 1mg3H1 THR 116 HA 0.18 0.04 0.37 -0.75 4.39 4.22 1mg3H1 THR 116 HB 0.08 0.08 0.08 -0.04 4.32 4.53 1mg3H1 THR 116 HG23 0.17 -0.01 -0.11 -0.04 1.22 1.23 1mg3H1 MET 117 H 0.07 0.67 -0.27 -0.55 8.47 8.40 1mg3H1 MET 117 HA 0.01 0.03 0.31 -0.75 4.52 4.12 1mg3H1 MET 117 HB2 -0.00 0.10 0.07 -0.04 2.15 2.28 1mg3H1 MET 117 HB3 -0.07 -0.04 -0.06 -0.04 2.03 1.82 1mg3H1 MET 117 HG2 -0.02 -0.01 -0.13 -0.04 2.63 2.43 1mg3H1 MET 117 HG3 0.03 0.17 -0.07 -0.04 2.56 2.66 1mg3H1 MET 117 HE3 -0.06 -0.01 -0.01 -0.04 2.10 1.97 1mg3H1 ALA 118 H 0.09 0.40 -0.35 -0.55 8.40 7.99 1mg3H1 ALA 118 HA 0.05 -0.02 0.33 -0.75 4.34 3.94 1mg3H1 ALA 118 HB3 0.13 0.03 -0.03 -0.04 1.41 1.50 1mg3H1 TRP 119 H 0.25 0.43 -0.31 -0.55 7.97 7.79 1mg3H1 TRP 119 HA 0.00 0.03 0.44 -0.75 4.62 4.34 1mg3H1 TRP 119 HB2 -0.01 -0.17 -0.18 -0.04 3.23 2.83 1mg3H1 TRP 119 HB3 0.02 0.16 0.02 -0.04 3.23 3.38 1mg3H1 TRP 119 HD1 -0.35 -0.02 -0.14 -0.04 7.22 6.67 1mg3H1 TRP 119 HE1 -0.37 0.06 -0.01 -0.04 10.20 9.84 1mg3H1 TRP 119 HE3 -0.05 -0.05 0.01 -0.04 7.59 7.46 1mg3H1 TRP 119 HZ2 -0.04 0.02 -0.01 -0.04 7.44 7.37 1mg3H1 TRP 119 HZ3 0.04 -0.02 -0.02 -0.04 7.13 7.08 1mg3H1 TRP 119 HH2 0.22 0.02 -0.02 -0.04 7.19 7.37 1mg3H1 VAL 120 H 0.08 0.53 -0.10 -0.55 8.24 8.21 1mg3H1 VAL 120 HA -0.29 0.02 0.34 -0.75 4.13 3.45 1mg3H1 VAL 120 HB -0.04 0.08 0.17 -0.04 2.12 2.29 1mg3H1 VAL 120 HG13 -0.00 -0.00 -0.20 -0.04 0.97 0.72 1mg3H1 VAL 120 HG23 0.18 0.01 -0.04 -0.04 0.95 1.06 1mg3H1 ARG 121 H -0.15 0.63 -0.09 -0.55 8.46 8.30 1mg3H1 ARG 121 HA -0.25 0.07 0.32 -0.75 4.34 3.72 1mg3H1 ARG 121 HB2 -0.03 0.01 -0.03 -0.04 1.90 1.81 1mg3H1 ARG 121 HB3 -0.33 -0.06 0.02 -0.04 1.80 1.39 1mg3H1 ARG 121 HG2 -0.36 0.04 0.07 -0.04 1.67 1.38 1mg3H1 ARG 121 HG3 -0.22 -0.07 -0.10 -0.04 1.67 1.24 1mg3H1 ARG 121 HD2 -0.53 -0.10 -0.11 -0.04 3.22 2.44 1mg3H1 ARG 121 HD3 -1.50 -0.04 -0.09 -0.04 3.22 1.55 1mg3H1 HIS 122 H -0.15 0.21 -0.80 -0.55 8.41 7.12 1mg3H1 HIS 122 HA -0.07 0.03 0.49 -0.75 4.63 4.33 1mg3H1 HIS 122 HB2 -0.13 0.03 0.17 -0.04 3.26 3.29 1mg3H1 HIS 122 HB3 -0.93 0.19 0.14 -0.04 3.20 2.56 1mg3H1 HIS 122 HD2 -0.91 -0.02 -0.04 -0.04 6.97 5.96 1mg3H1 HIS 122 HE1 0.24 0.00 0.05 -0.04 7.75 8.00 1mg3H1 LEU 123 H -0.48 0.46 -0.26 -0.55 8.37 7.54 1mg3H1 LEU 123 HA -0.94 0.02 0.53 -0.75 4.35 3.21 1mg3H1 LEU 123 HB2 -0.39 0.17 0.03 -0.04 1.64 1.40 1mg3H1 LEU 123 HB3 -0.37 0.01 0.04 -0.04 1.64 1.28 1mg3H1 LEU 123 HG -1.45 0.19 -0.02 -0.04 1.64 0.32 1mg3H1 LEU 123 HD13 -0.59 -0.05 -0.29 -0.04 0.93 -0.04 1mg3H1 LEU 123 HD23 -1.30 -0.02 -0.04 -0.04 0.89 -0.51 1mg3H1 TYR 124 H 0.09 0.21 -0.63 -0.55 8.29 7.42 1mg3H1 TYR 124 HA 0.09 0.04 0.37 -0.75 4.56 4.31 1mg3H1 TYR 124 HB2 0.31 0.05 0.07 -0.04 3.06 3.45 1mg3H1 TYR 124 HB3 0.13 0.07 0.02 -0.04 2.98 3.16 1mg3H1 TYR 124 HD2 0.14 0.11 -0.26 -0.04 7.15 7.10 1mg3H1 TYR 124 HE2 0.10 -0.05 -0.41 -0.04 6.85 6.46 1mg3H1 THR 125 H -0.11 0.52 0.39 -0.55 8.28 8.54 1mg3H1 THR 125 HA -0.05 0.13 0.97 -0.75 4.39 4.69 1mg3H1 THR 125 HB -0.08 -0.05 0.20 -0.04 4.32 4.35 1mg3H1 THR 125 HG23 0.04 0.08 0.05 -0.04 1.22 1.35 1mg3H1 GLY 126 H -1.67 0.01 -0.08 -0.55 8.43 6.15 1mg3H1 GLY 126 HA2 -0.24 0.07 0.48 -0.51 4.01 3.81 1mg3H1 GLY 126 HA3 -0.59 -0.04 0.28 -0.51 4.01 3.15 1mg3H1 ASP 127 H -0.01 0.05 0.12 -0.55 8.40 8.01 1mg3H1 ASP 127 HA -0.01 0.31 0.70 -0.75 4.63 4.88 1mg3H1 ASP 127 HB2 -0.01 0.05 0.09 -0.04 2.71 2.80 1mg3H1 ASP 127 HB3 0.03 -0.08 0.09 -0.04 2.70 2.69 1mg3H1 PRO 128 HA 0.33 0.08 0.33 -0.51 4.44 4.67 1mg3H1 PRO 128 HB2 0.07 -0.12 0.05 -0.04 2.28 2.24 1mg3H1 PRO 128 HB3 0.19 0.13 0.03 -0.04 2.02 2.34 1mg3H1 PRO 128 HG2 -0.04 0.12 0.14 -0.04 2.03 2.21 1mg3H1 PRO 128 HG3 0.02 0.14 0.01 -0.04 2.03 2.17 1mg3H1 PRO 128 HD2 -0.00 0.02 0.21 -0.04 3.68 3.87 1mg3H1 PRO 128 HD3 -0.02 0.29 0.27 -0.04 3.65 4.15 1mg3H1 LYS 129 H 0.04 0.12 -0.27 -0.55 8.42 7.75 1mg3H1 LYS 129 HA -0.01 0.03 0.22 -0.75 4.32 3.81 1mg3H1 LYS 129 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 1mg3H1 LYS 129 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1mg3H1 LYS 129 HG2 0.02 -0.05 -0.14 -0.04 1.46 1.25 1mg3H1 LYS 129 HG3 0.02 0.08 -0.59 -0.04 1.46 0.92 1mg3H1 LYS 129 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 1mg3H1 LYS 129 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.60 1mg3H1 LYS 129 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 1mg3H1 LYS 129 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1mg3H1 ASP 130 H 0.07 0.73 -0.64 -0.55 8.40 8.00 1mg3H1 ASP 130 HA -0.01 0.12 0.72 -0.75 4.63 4.71 1mg3H1 ASP 130 HB2 0.28 0.07 -0.00 -0.04 2.71 3.02 1mg3H1 ASP 130 HB3 0.15 -0.05 0.08 -0.04 2.70 2.84 1mg3H1 ALA 131 H -0.14 0.56 -0.03 -0.55 8.40 8.24 1mg3H1 ALA 131 HA -1.92 0.05 0.42 -0.75 4.34 2.13 1mg3H1 ALA 131 HB3 -0.85 0.02 0.10 -0.04 1.41 0.63 1mg3H1 SER 132 H -0.54 0.45 0.34 -0.55 8.46 8.16 1mg3H1 SER 132 HA -0.20 0.09 0.39 -0.75 4.49 4.02 1mg3H1 SER 132 HB2 -0.01 -0.06 0.23 -0.04 3.95 4.07 1mg3H1 SER 132 HB3 -0.06 0.04 0.14 -0.04 3.93 4.01 1mg3H1 TRP 133 H -0.95 0.11 -0.80 -0.55 7.97 5.78 1mg3H1 TRP 133 HA -0.03 0.14 0.84 -0.75 4.62 4.81 1mg3H1 TRP 133 HB2 -0.05 -0.12 0.10 -0.04 3.23 3.11 1mg3H1 TRP 133 HB3 -0.09 0.13 -0.07 -0.04 3.23 3.16 1mg3H1 TRP 133 HD1 -0.09 -0.07 -0.29 -0.04 7.22 6.73 1mg3H1 TRP 133 HE1 -0.24 0.08 -0.10 -0.04 10.20 9.90 1mg3H1 TRP 133 HE3 -0.13 0.26 -0.08 -0.04 7.59 7.60 1mg3H1 TRP 133 HZ2 -0.54 0.12 -0.03 -0.04 7.44 6.95 1mg3H1 TRP 133 HZ3 -0.09 0.03 -0.01 -0.04 7.13 7.02 1mg3H1 TRP 133 HH2 -1.40 -0.02 -0.14 -0.04 7.19 5.60 1mg3H1 LEU 134 H -0.42 0.42 0.08 -0.55 8.37 7.90 1mg3H1 LEU 134 HA -0.01 0.13 0.77 -0.75 4.35 4.50 1mg3H1 LEU 134 HB2 -0.45 0.25 0.12 -0.04 1.64 1.53 1mg3H1 LEU 134 HB3 -0.12 -0.06 -0.11 -0.04 1.64 1.30 1mg3H1 LEU 134 HG -0.02 -0.05 -0.12 -0.04 1.64 1.40 1mg3H1 LEU 134 HD13 -0.05 0.01 -0.22 -0.04 0.93 0.63 1mg3H1 LEU 134 HD23 -0.32 0.01 -0.10 -0.04 0.89 0.44 1mg3H1 THR 135 H 0.00 0.18 0.16 -0.55 8.28 8.08 1mg3H1 THR 135 HA -0.01 0.24 0.82 -0.75 4.39 4.69 1mg3H1 THR 135 HB 0.01 0.01 0.08 -0.04 4.32 4.38 1mg3H1 THR 135 HG23 0.02 0.05 -0.09 -0.04 1.22 1.16 1mg3H1 ASP 136 H -0.00 0.23 0.12 -0.55 8.40 8.20 1mg3H1 ASP 136 HA 0.00 0.09 0.35 -0.75 4.63 4.32 1mg3H1 ASP 136 HB2 0.01 -0.06 0.14 -0.04 2.71 2.75 1mg3H1 ASP 136 HB3 0.01 0.06 0.05 -0.04 2.70 2.78 1mg3H1 GLU 137 H 0.02 0.09 -0.13 -0.55 8.60 8.04 1mg3H1 GLU 137 HA 0.03 0.05 0.32 -0.75 4.29 3.94 1mg3H1 GLU 137 HB2 0.03 -0.00 -0.01 -0.04 2.09 2.07 1mg3H1 GLU 137 HB3 0.03 0.06 0.04 -0.04 1.99 2.08 1mg3H1 GLU 137 HG2 0.02 0.04 0.02 -0.04 2.34 2.37 1mg3H1 GLU 137 HG3 0.02 0.02 0.04 -0.04 2.34 2.37 1mg3H1 GLN 138 H 0.04 0.45 -0.31 -0.55 8.47 8.10 1mg3H1 GLN 138 HA 0.09 0.14 0.63 -0.75 4.36 4.46 1mg3H1 GLN 138 HB2 0.03 -0.12 0.18 -0.04 2.15 2.19 1mg3H1 GLN 138 HB3 0.08 0.06 0.03 -0.04 2.02 2.14 1mg3H1 GLN 138 HG2 0.06 0.14 0.01 -0.04 2.40 2.57 1mg3H1 GLN 138 HG3 0.04 -0.15 0.03 -0.04 2.39 2.27 1mg3H1 GLN 138 HE21 0.06 -0.10 -0.01 -0.04 6.97 6.88 1mg3H1 GLN 138 HE22 0.06 0.11 0.00 -0.04 7.69 7.82 1mg3H1 LYS 139 H 0.03 0.41 -0.04 -0.55 8.42 8.27 1mg3H1 LYS 139 HA 0.13 0.06 0.37 -0.75 4.32 4.13 1mg3H1 LYS 139 HB2 0.02 0.02 0.14 -0.04 1.87 2.00 1mg3H1 LYS 139 HB3 0.04 -0.02 -0.11 -0.04 1.79 1.65 1mg3H1 LYS 139 HG2 -0.06 0.08 -0.10 -0.04 1.46 1.35 1mg3H1 LYS 139 HG3 -0.05 -0.10 -0.38 -0.04 1.46 0.88 1mg3H1 LYS 139 HD2 -0.03 -0.10 -0.14 -0.04 1.69 1.37 1mg3H1 LYS 139 HD3 -0.02 -0.07 -0.26 -0.04 1.68 1.29 1mg3H1 LYS 139 HE2 -0.07 0.01 -0.16 -0.04 2.99 2.73 1mg3H1 LYS 139 HE3 -0.16 0.18 -0.18 -0.04 2.99 2.79 1mg3H1 ALA 140 H 0.04 0.43 0.05 -0.55 8.40 8.37 1mg3H1 ALA 140 HA 0.03 0.02 0.32 -0.75 4.34 3.96 1mg3H1 ALA 140 HB3 0.03 -0.03 0.03 -0.04 1.41 1.40 1mg3H1 GLY 141 H 0.09 0.07 -0.87 -0.55 8.43 7.17 1mg3H1 GLY 141 HA2 0.05 0.02 0.63 -0.51 4.01 4.20 1mg3H1 GLY 141 HA3 0.09 -0.01 0.30 -0.51 4.01 3.88 1mg3H1 PHE 142 H 0.23 0.52 0.09 -0.55 8.34 8.63 1mg3H1 PHE 142 HA 0.11 -0.03 0.62 -0.75 4.62 4.57 1mg3H1 PHE 142 HB2 0.13 -0.11 0.08 -0.04 3.15 3.21 1mg3H1 PHE 142 HB3 0.06 0.02 0.20 -0.04 3.06 3.31 1mg3H1 PHE 142 HD2 0.11 -0.09 -0.04 -0.04 7.28 7.22 1mg3H1 PHE 142 HE2 0.04 0.06 -0.15 -0.04 7.38 7.29 1mg3H1 PHE 142 HZ 0.09 0.25 -0.15 -0.04 7.32 7.47 1mg3H1 THR 143 H -0.55 0.18 0.18 -0.55 8.28 7.54 1mg3H1 THR 143 HA -0.55 0.16 0.94 -0.75 4.39 4.19 1mg3H1 THR 143 HB -0.24 0.01 0.03 -0.04 4.32 4.08 1mg3H1 THR 143 HG23 -0.12 0.01 -0.18 -0.04 1.22 0.89 1mg3H1 PRO 144 HA -0.08 0.13 0.40 -0.51 4.44 4.39 1mg3H1 PRO 144 HB2 -0.17 -0.10 0.07 -0.04 2.28 2.04 1mg3H1 PRO 144 HB3 -0.14 0.20 0.05 -0.04 2.02 2.09 1mg3H1 PRO 144 HG2 -0.13 -0.13 0.08 -0.04 2.03 1.80 1mg3H1 PRO 144 HG3 -0.11 0.35 0.18 -0.04 2.03 2.42 1mg3H1 PRO 144 HD2 -0.26 0.02 0.21 -0.04 3.68 3.61 1mg3H1 PRO 144 HD3 -0.35 0.11 0.23 -0.04 3.65 3.59 1mg3H1 PHE 145 H 0.16 0.53 0.27 -0.55 8.34 8.75 1mg3H1 PHE 145 HA -0.20 0.05 0.55 -0.75 4.62 4.27 1mg3H1 PHE 145 HB2 -0.17 0.32 0.19 -0.04 3.15 3.45 1mg3H1 PHE 145 HB3 -0.13 0.08 -0.08 -0.04 3.06 2.88 1mg3H1 PHE 145 HD2 -0.25 0.06 -0.04 -0.04 7.28 7.01 1mg3H1 PHE 145 HE2 -0.16 -0.09 -0.06 -0.04 7.38 7.03 1mg3H1 PHE 145 HZ 0.22 -0.10 -0.08 -0.04 7.32 7.31 1mg3H1 GLN 146 H -1.33 0.23 0.19 -0.55 8.47 7.02 1mg3H1 GLN 146 HA -0.54 0.07 0.60 -0.75 4.36 3.74 1mg3H1 GLN 146 HB2 -0.28 0.10 -0.11 -0.04 2.15 1.82 1mg3H1 GLN 146 HB3 -0.35 -0.03 0.04 -0.04 2.02 1.65 1mg3H1 GLN 146 HG2 -0.30 0.22 -0.25 -0.04 2.40 2.03 1mg3H1 GLN 146 HG3 -0.24 -0.07 0.04 -0.04 2.39 2.08 1mg3H1 GLN 146 HE21 -0.10 -0.07 -0.02 -0.04 6.97 6.73 1mg3H1 GLN 146 HE22 -0.13 -0.03 -0.04 -0.04 7.69 7.45 1mg3H1 PRO 147 HA -0.55 0.11 0.26 -0.51 4.44 3.75 1mg3H1 PRO 147 HB2 -0.29 0.01 0.07 -0.04 2.28 2.04 1mg3H1 PRO 147 HB3 -0.59 0.01 0.06 -0.04 2.02 1.46 1mg3H1 PRO 147 HG2 -0.55 0.01 0.04 -0.04 2.03 1.50 1mg3H1 PRO 147 HG3 -1.62 0.05 0.01 -0.04 2.03 0.42 1mg3H1 PRO 147 HD2 -0.37 0.10 0.14 -0.04 3.68 3.51 1mg3H1 PRO 147 HD3 -0.53 0.21 0.10 -0.04 3.65 3.39