============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 6 1.000 12.305 11.302 -2.287 -99.200 -91.000 PHE 7 1.000 11.218 7.830 4.913 -99.200 -91.000 PHE 35 1.000 12.724 2.190 4.462 -99.200 -91.000 PHE 45 1.000 0.931 -2.239 0.304 -99.200 -91.000 TYR 47 0.840 7.725 3.130 4.893 -99.200 -91.000 HIS 48 0.900 2.271 10.718 -0.602 -99.200 -91.000 PHE 52 1.000 10.009 9.271 10.818 -99.200 -91.000 HIS 53 0.900 4.993 5.005 15.726 -99.200 -91.000 PHE 59 1.000 16.433 4.439 22.053 -99.200 -91.000 PHE 66 1.000 1.862 1.128 5.062 -99.200 -91.000 TYR 78 0.840 8.685 -9.350 0.960 -99.200 -91.000 PHE 82 1.000 9.635 -8.416 5.973 -99.200 -91.000 PHE 87 1.000 18.078 -11.118 13.827 -99.200 -91.000 HIS 91 0.900 20.069 -2.320 15.706 -99.200 -91.000 PHE 94 1.000 22.237 10.845 13.219 -99.200 -91.000 PHE 111 1.000 10.747 4.040 8.956 -99.200 -91.000 PHE 112 1.000 14.886 0.606 15.549 -99.200 -91.000 TRP 120 1.040 20.345 -0.923 23.624 -99.200 -91.000 TRP6 120 1.020 21.921 0.828 23.788 -99.200 -91.000 HIS 125 0.900 14.093 -4.144 17.328 -99.200 -91.000 PHE 128 1.000 15.374 -1.236 6.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cmtA1 ASN 9 HA -0.00 -0.09 0.20 -0.75 4.76 4.11 2cmtA1 ASN 9 HB2 0.00 -0.01 -0.02 -0.04 2.88 2.80 2cmtA1 ASN 9 HB3 0.00 0.03 -0.07 -0.04 2.79 2.71 2cmtA1 ASN 9 HD21 -0.00 0.01 0.01 -0.04 7.03 7.00 2cmtA1 ASN 9 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.70 2cmtA1 LEU 10 H -0.00 0.07 0.09 -0.55 8.37 7.98 2cmtA1 LEU 10 HA 0.01 0.03 0.51 -0.75 4.35 4.14 2cmtA1 LEU 10 HB2 -0.00 -0.02 0.15 -0.04 1.64 1.72 2cmtA1 LEU 10 HB3 -0.00 0.18 0.13 -0.04 1.64 1.90 2cmtA1 LEU 10 HG -0.00 0.01 0.08 -0.04 1.64 1.69 2cmtA1 LEU 10 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 2cmtA1 LEU 10 HD23 -0.00 -0.03 0.02 -0.04 0.89 0.84 2cmtA1 PRO 11 HA 0.02 0.09 0.48 -0.51 4.44 4.51 2cmtA1 PRO 11 HB2 0.05 -0.09 0.05 -0.04 2.28 2.25 2cmtA1 PRO 11 HB3 0.03 0.06 0.09 -0.04 2.02 2.15 2cmtA1 PRO 11 HG2 0.03 -0.06 0.06 -0.04 2.03 2.02 2cmtA1 PRO 11 HG3 0.02 0.13 0.12 -0.04 2.03 2.25 2cmtA1 PRO 11 HD2 0.02 0.06 0.33 -0.04 3.68 4.05 2cmtA1 PRO 11 HD3 0.01 0.28 0.35 -0.04 3.65 4.26 2cmtA1 ARG 12 H 0.02 0.26 0.27 -0.55 8.46 8.46 2cmtA1 ARG 12 HA 0.02 0.27 1.03 -0.75 4.34 4.91 2cmtA1 ARG 12 HB2 0.01 0.06 0.04 -0.04 1.90 1.97 2cmtA1 ARG 12 HB3 0.03 0.06 0.20 -0.04 1.80 2.05 2cmtA1 ARG 12 HG2 0.04 -0.05 -0.16 -0.04 1.67 1.46 2cmtA1 ARG 12 HG3 0.01 -0.02 -0.04 -0.04 1.67 1.58 2cmtA1 ARG 12 HD2 0.00 0.01 -0.06 -0.04 3.22 3.13 2cmtA1 ARG 12 HD3 0.01 0.09 -0.12 -0.04 3.22 3.16 2cmtA1 VAL 13 H 0.02 0.63 0.38 -0.55 8.24 8.73 2cmtA1 VAL 13 HA 0.08 0.17 1.20 -0.75 4.13 4.83 2cmtA1 VAL 13 HB -0.08 0.11 0.20 -0.04 2.12 2.30 2cmtA1 VAL 13 HG13 0.04 -0.03 -0.16 -0.04 0.97 0.77 2cmtA1 VAL 13 HG23 0.11 -0.01 -0.13 -0.04 0.95 0.88 2cmtA1 PHE 14 H -0.21 0.57 0.37 -0.55 8.34 8.52 2cmtA1 PHE 14 HA -0.13 0.28 1.10 -0.75 4.62 5.11 2cmtA1 PHE 14 HB2 0.01 0.06 -0.05 -0.04 3.15 3.14 2cmtA1 PHE 14 HB3 -0.01 -0.04 -0.30 -0.04 3.06 2.67 2cmtA1 PHE 14 HD2 0.04 -0.01 -0.49 -0.04 7.28 6.77 2cmtA1 PHE 14 HE2 0.02 0.03 -0.35 -0.04 7.38 7.04 2cmtA1 PHE 14 HZ -0.00 0.08 -0.28 -0.04 7.32 7.08 2cmtA1 PHE 15 H 0.15 0.56 0.36 -0.55 8.34 8.87 2cmtA1 PHE 15 HA -0.00 0.28 0.92 -0.75 4.62 5.06 2cmtA1 PHE 15 HB2 0.17 -0.10 0.12 -0.04 3.15 3.29 2cmtA1 PHE 15 HB3 0.18 0.05 -0.05 -0.04 3.06 3.20 2cmtA1 PHE 15 HD2 0.13 0.07 0.03 -0.04 7.28 7.47 2cmtA1 PHE 15 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.22 2cmtA1 PHE 15 HZ -0.83 -0.00 -0.12 -0.04 7.32 6.32 2cmtA1 ASP 16 H 0.33 0.77 0.26 -0.55 8.40 9.22 2cmtA1 ASP 16 HA 0.22 0.19 0.91 -0.75 4.63 5.20 2cmtA1 ASP 16 HB2 0.24 -0.06 0.15 -0.04 2.71 2.99 2cmtA1 ASP 16 HB3 0.16 0.01 -0.04 -0.04 2.70 2.78 2cmtA1 ILE 17 H 0.13 0.66 0.30 -0.55 8.25 8.80 2cmtA1 ILE 17 HA 0.12 0.30 0.90 -0.75 4.18 4.76 2cmtA1 ILE 17 HB 0.07 -0.02 0.03 -0.04 1.89 1.93 2cmtA1 ILE 17 HG12 0.20 0.00 -0.24 -0.04 1.49 1.42 2cmtA1 ILE 17 HG13 0.07 -0.01 -0.19 -0.04 1.21 1.04 2cmtA1 ILE 17 HG23 0.01 0.00 -0.27 -0.04 0.93 0.64 2cmtA1 ILE 17 HD13 0.23 0.01 -0.26 -0.04 0.88 0.83 2cmtA1 ARG 18 H 0.08 0.67 0.39 -0.55 8.46 9.04 2cmtA1 ARG 18 HA 0.05 0.13 1.03 -0.75 4.34 4.80 2cmtA1 ARG 18 HB2 0.06 -0.09 -0.02 -0.04 1.90 1.81 2cmtA1 ARG 18 HB3 0.06 -0.03 0.12 -0.04 1.80 1.90 2cmtA1 ARG 18 HG2 0.04 0.23 -0.33 -0.04 1.67 1.57 2cmtA1 ARG 18 HG3 0.04 -0.04 -0.45 -0.04 1.67 1.18 2cmtA1 ARG 18 HD2 0.04 -0.07 -0.12 -0.04 3.22 3.03 2cmtA1 ARG 18 HD3 0.04 -0.02 -0.08 -0.04 3.22 3.11 2cmtA1 ILE 19 H 0.03 0.59 0.19 -0.55 8.25 8.51 2cmtA1 ILE 19 HA 0.03 0.25 1.02 -0.75 4.18 4.73 2cmtA1 ILE 19 HB 0.02 0.01 0.09 -0.04 1.89 1.96 2cmtA1 ILE 19 HG12 -0.00 0.01 -0.09 -0.04 1.49 1.37 2cmtA1 ILE 19 HG13 0.01 -0.13 -0.30 -0.04 1.21 0.75 2cmtA1 ILE 19 HG23 0.01 0.01 -0.16 -0.04 0.93 0.75 2cmtA1 ILE 19 HD13 -0.00 0.02 -0.20 -0.04 0.88 0.66 2cmtA1 GLY 20 H 0.03 0.61 0.14 -0.55 8.43 8.67 2cmtA1 GLY 20 HA2 0.02 0.03 0.36 -0.51 4.01 3.90 2cmtA1 GLY 20 HA3 0.02 -0.00 0.51 -0.51 4.01 4.03 2cmtA1 ASN 21 H 0.02 0.13 0.18 -0.55 8.53 8.31 2cmtA1 ASN 21 HA 0.02 0.17 0.63 -0.75 4.76 4.82 2cmtA1 ASN 21 HB2 0.02 0.01 0.18 -0.04 2.88 3.04 2cmtA1 ASN 21 HB3 0.02 -0.01 0.06 -0.04 2.79 2.81 2cmtA1 ASN 21 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 2cmtA1 ASN 21 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 2cmtA1 GLY 22 H 0.02 0.49 -0.47 -0.55 8.43 7.93 2cmtA1 GLY 22 HA2 0.02 0.12 0.91 -0.51 4.01 4.55 2cmtA1 GLY 22 HA3 0.02 0.04 0.21 -0.51 4.01 3.77 2cmtA1 ASP 23 H 0.03 0.16 0.13 -0.55 8.40 8.16 2cmtA1 ASP 23 HA 0.04 0.07 0.78 -0.75 4.63 4.77 2cmtA1 ASP 23 HB2 0.03 0.02 0.15 -0.04 2.71 2.87 2cmtA1 ASP 23 HB3 0.04 -0.05 0.02 -0.04 2.70 2.67 2cmtA1 ALA 24 H 0.05 0.78 0.48 -0.55 8.40 9.16 2cmtA1 ALA 24 HA 0.03 0.15 0.63 -0.75 4.34 4.39 2cmtA1 ALA 24 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 2cmtA1 GLY 25 H 0.06 0.14 0.15 -0.55 8.43 8.24 2cmtA1 GLY 25 HA2 0.04 0.04 0.27 -0.51 4.01 3.85 2cmtA1 GLY 25 HA3 0.04 0.18 0.88 -0.51 4.01 4.61 2cmtA1 ARG 26 H 0.05 0.17 0.18 -0.55 8.46 8.31 2cmtA1 ARG 26 HA 0.16 0.32 1.03 -0.75 4.34 5.09 2cmtA1 ARG 26 HB2 0.04 -0.01 -0.06 -0.04 1.90 1.82 2cmtA1 ARG 26 HB3 0.02 -0.05 0.06 -0.04 1.80 1.80 2cmtA1 ARG 26 HG2 0.07 -0.07 -0.50 -0.04 1.67 1.13 2cmtA1 ARG 26 HG3 0.22 0.11 -0.19 -0.04 1.67 1.77 2cmtA1 ARG 26 HD2 -0.13 -0.02 -0.14 -0.04 3.22 2.89 2cmtA1 ARG 26 HD3 -0.23 0.01 -0.20 -0.04 3.22 2.75 2cmtA1 ILE 27 H 0.20 0.71 0.39 -0.55 8.25 9.00 2cmtA1 ILE 27 HA 0.08 0.17 0.99 -0.75 4.18 4.67 2cmtA1 ILE 27 HB 0.18 -0.07 0.17 -0.04 1.89 2.13 2cmtA1 ILE 27 HG12 0.09 0.06 -0.03 -0.04 1.49 1.57 2cmtA1 ILE 27 HG13 0.13 -0.02 -0.16 -0.04 1.21 1.13 2cmtA1 ILE 27 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.81 2cmtA1 ILE 27 HD13 0.16 0.00 -0.14 -0.04 0.88 0.86 2cmtA1 VAL 28 H 0.04 0.61 0.27 -0.55 8.24 8.61 2cmtA1 VAL 28 HA 0.05 0.34 1.11 -0.75 4.13 4.88 2cmtA1 VAL 28 HB 0.02 -0.16 0.11 -0.04 2.12 2.05 2cmtA1 VAL 28 HG13 0.02 0.03 -0.12 -0.04 0.97 0.86 2cmtA1 VAL 28 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 2cmtA1 MET 29 H -0.02 0.84 0.39 -0.55 8.47 9.13 2cmtA1 MET 29 HA -0.07 0.15 1.10 -0.75 4.52 4.94 2cmtA1 MET 29 HB2 -0.10 0.00 -0.05 -0.04 2.15 1.96 2cmtA1 MET 29 HB3 -0.18 0.01 -0.18 -0.04 2.03 1.64 2cmtA1 MET 29 HG2 -0.16 -0.01 -0.26 -0.04 2.63 2.16 2cmtA1 MET 29 HG3 -0.12 -0.07 -0.60 -0.04 2.56 1.73 2cmtA1 MET 29 HE3 -0.80 0.03 -0.27 -0.04 2.10 1.02 2cmtA1 GLU 30 H -0.07 0.64 0.37 -0.55 8.60 8.99 2cmtA1 GLU 30 HA -0.02 0.35 1.04 -0.75 4.29 4.90 2cmtA1 GLU 30 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.09 2cmtA1 GLU 30 HB3 -0.05 -0.05 0.15 -0.04 1.99 2.00 2cmtA1 GLU 30 HG2 -0.03 -0.03 -0.25 -0.04 2.34 1.99 2cmtA1 GLU 30 HG3 -0.02 0.14 -0.01 -0.04 2.34 2.41 2cmtA1 LEU 31 H -0.00 0.71 0.26 -0.55 8.37 8.79 2cmtA1 LEU 31 HA -0.04 0.14 0.98 -0.75 4.35 4.68 2cmtA1 LEU 31 HB2 0.05 -0.01 0.15 -0.04 1.64 1.80 2cmtA1 LEU 31 HB3 0.11 -0.02 0.06 -0.04 1.64 1.75 2cmtA1 LEU 31 HG 0.06 0.10 -0.16 -0.04 1.64 1.60 2cmtA1 LEU 31 HD13 0.23 0.02 -0.06 -0.04 0.93 1.09 2cmtA1 LEU 31 HD23 -0.00 -0.00 -0.29 -0.04 0.89 0.55 2cmtA1 ARG 32 H 0.00 0.81 0.28 -0.55 8.46 9.00 2cmtA1 ARG 32 HA -0.01 0.13 0.53 -0.75 4.34 4.24 2cmtA1 ARG 32 HB2 -0.01 0.05 0.08 -0.04 1.90 1.98 2cmtA1 ARG 32 HB3 -0.01 -0.07 0.10 -0.04 1.80 1.77 2cmtA1 ARG 32 HG2 -0.08 0.02 -0.15 -0.04 1.67 1.42 2cmtA1 ARG 32 HG3 -0.06 0.01 -0.12 -0.04 1.67 1.46 2cmtA1 ARG 32 HD2 -0.03 0.03 -0.20 -0.04 3.22 2.98 2cmtA1 ARG 32 HD3 -0.05 0.05 -0.12 -0.04 3.22 3.06 2cmtA1 SER 33 H 0.02 0.56 0.04 -0.55 8.46 8.53 2cmtA1 SER 33 HA 0.03 0.00 0.19 -0.75 4.49 3.95 2cmtA1 SER 33 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 2cmtA1 SER 33 HB3 0.03 0.00 0.06 -0.04 3.93 3.97 2cmtA1 ASP 34 H 0.00 0.08 -0.30 -0.55 8.40 7.64 2cmtA1 ASP 34 HA 0.00 0.17 0.48 -0.75 4.63 4.53 2cmtA1 ASP 34 HB2 -0.00 0.07 0.02 -0.04 2.71 2.76 2cmtA1 ASP 34 HB3 -0.00 0.04 0.04 -0.04 2.70 2.73 2cmtA1 ILE 35 H 0.00 0.18 -0.37 -0.55 8.25 7.52 2cmtA1 ILE 35 HA 0.00 0.23 0.81 -0.75 4.18 4.47 2cmtA1 ILE 35 HB -0.00 0.02 0.08 -0.04 1.89 1.95 2cmtA1 ILE 35 HG12 -0.01 -0.11 -0.13 -0.04 1.49 1.20 2cmtA1 ILE 35 HG13 -0.01 -0.00 -0.07 -0.04 1.21 1.08 2cmtA1 ILE 35 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2cmtA1 ILE 35 HD13 -0.00 0.05 -0.18 -0.04 0.88 0.71 2cmtA1 VAL 36 H 0.02 0.49 0.08 -0.55 8.24 8.28 2cmtA1 VAL 36 HA 0.01 0.23 0.86 -0.75 4.13 4.47 2cmtA1 VAL 36 HB 0.04 -0.20 0.18 -0.04 2.12 2.11 2cmtA1 VAL 36 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.86 2cmtA1 VAL 36 HG23 0.08 0.02 0.15 -0.04 0.95 1.15 2cmtA1 PRO 37 HA 0.02 -0.04 0.45 -0.51 4.44 4.35 2cmtA1 PRO 37 HB2 0.00 0.02 -0.02 -0.04 2.28 2.25 2cmtA1 PRO 37 HB3 0.01 0.19 0.13 -0.04 2.02 2.31 2cmtA1 PRO 37 HG2 -0.01 -0.06 0.07 -0.04 2.03 2.00 2cmtA1 PRO 37 HG3 -0.00 0.14 0.02 -0.04 2.03 2.14 2cmtA1 PRO 37 HD2 0.00 0.18 -0.03 -0.04 3.68 3.79 2cmtA1 PRO 37 HD3 0.00 0.25 -0.40 -0.04 3.65 3.46 2cmtA1 ARG 38 H 0.00 0.18 -0.12 -0.55 8.46 7.97 2cmtA1 ARG 38 HA 0.04 0.13 0.44 -0.75 4.34 4.21 2cmtA1 ARG 38 HB2 -0.03 -0.04 0.07 -0.04 1.90 1.86 2cmtA1 ARG 38 HB3 -0.27 0.04 -0.02 -0.04 1.80 1.51 2cmtA1 ARG 38 HG2 -0.13 0.04 0.02 -0.04 1.67 1.55 2cmtA1 ARG 38 HG3 -0.07 -0.00 0.04 -0.04 1.67 1.60 2cmtA1 ARG 38 HD2 -0.15 0.05 0.01 -0.04 3.22 3.09 2cmtA1 ARG 38 HD3 -0.11 0.01 0.01 -0.04 3.22 3.08 2cmtA1 THR 39 H 0.06 0.10 -0.20 -0.55 8.28 7.69 2cmtA1 THR 39 HA 0.15 0.10 0.42 -0.75 4.39 4.30 2cmtA1 THR 39 HB 0.05 0.07 0.07 -0.04 4.32 4.48 2cmtA1 THR 39 HG23 -0.14 0.01 -0.08 -0.04 1.22 0.97 2cmtA1 ALA 40 H 0.04 0.63 -0.07 -0.55 8.40 8.46 2cmtA1 ALA 40 HA 0.08 0.03 0.45 -0.75 4.34 4.15 2cmtA1 ALA 40 HB3 0.07 0.02 -0.07 -0.04 1.41 1.39 2cmtA1 GLU 41 H 0.03 0.53 -0.21 -0.55 8.60 8.41 2cmtA1 GLU 41 HA 0.00 0.01 0.42 -0.75 4.29 3.97 2cmtA1 GLU 41 HB2 0.02 0.06 0.14 -0.04 2.09 2.26 2cmtA1 GLU 41 HB3 0.06 0.09 0.17 -0.04 1.99 2.27 2cmtA1 GLU 41 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 2cmtA1 GLU 41 HG3 -0.07 -0.02 -0.20 -0.04 2.34 2.00 2cmtA1 ASN 42 H -0.04 0.49 -0.17 -0.55 8.53 8.27 2cmtA1 ASN 42 HA -0.30 -0.01 0.50 -0.75 4.76 4.20 2cmtA1 ASN 42 HB2 -0.37 0.03 0.15 -0.04 2.88 2.64 2cmtA1 ASN 42 HB3 -0.05 0.14 0.18 -0.04 2.79 3.02 2cmtA1 ASN 42 HD21 0.26 0.30 0.10 -0.04 7.03 7.65 2cmtA1 ASN 42 HD22 0.23 -0.02 -0.02 -0.04 7.74 7.88 2cmtA1 PHE 43 H 0.07 0.45 -0.17 -0.55 8.34 8.13 2cmtA1 PHE 43 HA 0.09 0.04 0.33 -0.75 4.62 4.33 2cmtA1 PHE 43 HB2 -0.31 0.06 0.07 -0.04 3.15 2.93 2cmtA1 PHE 43 HB3 0.01 0.08 0.08 -0.04 3.06 3.19 2cmtA1 PHE 43 HD2 0.09 0.05 -0.18 -0.04 7.28 7.20 2cmtA1 PHE 43 HE2 -0.81 -0.00 -0.15 -0.04 7.38 6.37 2cmtA1 PHE 43 HZ -0.61 -0.02 -0.16 -0.04 7.32 6.50 2cmtA1 ARG 44 H 0.11 0.63 -0.11 -0.55 8.46 8.54 2cmtA1 ARG 44 HA 0.03 -0.00 0.39 -0.75 4.34 4.01 2cmtA1 ARG 44 HB2 0.07 0.06 0.10 -0.04 1.90 2.08 2cmtA1 ARG 44 HB3 -0.01 0.08 0.14 -0.04 1.80 1.96 2cmtA1 ARG 44 HG2 -0.03 -0.05 -0.09 -0.04 1.67 1.47 2cmtA1 ARG 44 HG3 0.02 -0.04 -0.01 -0.04 1.67 1.60 2cmtA1 ARG 44 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2cmtA1 ARG 44 HD3 0.01 -0.00 -0.00 -0.04 3.22 3.18 2cmtA1 ALA 45 H -0.11 0.70 -0.08 -0.55 8.40 8.37 2cmtA1 ALA 45 HA -0.16 -0.02 0.47 -0.75 4.34 3.88 2cmtA1 ALA 45 HB3 -0.22 0.02 0.13 -0.04 1.41 1.29 2cmtA1 LEU 46 H -0.25 0.57 -0.14 -0.55 8.37 8.00 2cmtA1 LEU 46 HA -0.48 0.15 0.71 -0.75 4.35 3.97 2cmtA1 LEU 46 HB2 -0.61 0.12 0.16 -0.04 1.64 1.27 2cmtA1 LEU 46 HB3 -1.18 -0.17 0.14 -0.04 1.64 0.40 2cmtA1 LEU 46 HG -0.23 0.16 0.11 -0.04 1.64 1.64 2cmtA1 LEU 46 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.89 2cmtA1 LEU 46 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 2cmtA1 CYS 47 H -0.22 0.47 -0.21 -0.55 8.50 7.99 2cmtA1 CYS 47 HA 0.00 -0.03 0.56 -0.75 4.58 4.36 2cmtA1 CYS 47 HB2 -0.13 0.18 0.19 -0.04 2.97 3.17 2cmtA1 CYS 47 HB3 -0.16 -0.05 0.03 -0.04 2.97 2.75 2cmtA1 THR 48 H -0.16 0.42 -0.04 -0.55 8.28 7.95 2cmtA1 THR 48 HA -0.13 0.10 0.58 -0.75 4.39 4.19 2cmtA1 THR 48 HB -0.09 0.02 0.12 -0.04 4.32 4.32 2cmtA1 THR 48 HG23 -0.07 0.02 0.04 -0.04 1.22 1.16 2cmtA1 GLY 49 H -0.25 0.31 -0.25 -0.55 8.43 7.70 2cmtA1 GLY 49 HA2 -0.33 0.21 0.27 -0.51 4.01 3.65 2cmtA1 GLY 49 HA3 -0.19 0.09 0.38 -0.51 4.01 3.78 2cmtA1 GLU 50 H -0.22 0.17 -0.06 -0.55 8.60 7.95 2cmtA1 GLU 50 HA -0.14 0.13 0.18 -0.75 4.29 3.71 2cmtA1 GLU 50 HB2 -0.11 0.03 0.08 -0.04 2.09 2.05 2cmtA1 GLU 50 HB3 -0.12 -0.00 0.05 -0.04 1.99 1.88 2cmtA1 GLU 50 HG2 -0.18 -0.03 0.13 -0.04 2.34 2.22 2cmtA1 GLU 50 HG3 -0.20 0.03 -0.13 -0.04 2.34 2.00 2cmtA1 ARG 51 H -0.43 0.09 -0.30 -0.55 8.46 7.27 2cmtA1 ARG 51 HA -0.20 0.20 0.80 -0.75 4.34 4.38 2cmtA1 ARG 51 HB2 -1.16 -0.01 -0.03 -0.04 1.90 0.66 2cmtA1 ARG 51 HB3 -0.32 0.04 0.12 -0.04 1.80 1.60 2cmtA1 ARG 51 HG2 -0.37 -0.08 -0.04 -0.04 1.67 1.13 2cmtA1 ARG 51 HG3 -0.31 -0.01 0.00 -0.04 1.67 1.31 2cmtA1 ARG 51 HD2 -0.13 0.05 0.01 -0.04 3.22 3.11 2cmtA1 ARG 51 HD3 -0.17 0.04 -0.26 -0.04 3.22 2.78 2cmtA1 GLY 52 H -0.28 0.51 -0.19 -0.55 8.43 7.92 2cmtA1 GLY 52 HA2 -0.08 0.05 0.28 -0.51 4.01 3.75 2cmtA1 GLY 52 HA3 -0.01 0.13 0.69 -0.51 4.01 4.32 2cmtA1 PHE 53 H -0.64 0.13 -0.05 -0.55 8.34 7.22 2cmtA1 PHE 53 HA -0.25 0.16 0.54 -0.75 4.62 4.32 2cmtA1 PHE 53 HB2 -0.39 -0.05 0.03 -0.04 3.15 2.70 2cmtA1 PHE 53 HB3 -0.11 0.15 -0.11 -0.04 3.06 2.95 2cmtA1 PHE 53 HD2 -0.19 0.04 -0.38 -0.04 7.28 6.71 2cmtA1 PHE 53 HE2 -0.03 0.02 -0.26 -0.04 7.38 7.07 2cmtA1 PHE 53 HZ -0.07 0.03 -0.13 -0.04 7.32 7.11 2cmtA1 GLY 54 H -0.73 0.32 0.19 -0.55 8.43 7.66 2cmtA1 GLY 54 HA2 -1.00 -0.02 0.37 -0.51 4.01 2.85 2cmtA1 GLY 54 HA3 -0.53 0.27 0.78 -0.51 4.01 4.01 2cmtA1 TYR 55 H -0.32 0.60 0.19 -0.55 8.29 8.21 2cmtA1 TYR 55 HA 0.03 0.01 0.19 -0.75 4.56 4.04 2cmtA1 TYR 55 HB2 -0.08 0.10 0.01 -0.04 3.06 3.05 2cmtA1 TYR 55 HB3 -0.18 -0.07 0.07 -0.04 2.98 2.76 2cmtA1 TYR 55 HD2 0.01 -0.02 -0.12 -0.04 7.15 6.98 2cmtA1 TYR 55 HE2 -0.39 0.08 0.05 -0.04 6.85 6.55 2cmtA1 HIS 56 H 0.03 0.10 -0.33 -0.55 8.41 7.67 2cmtA1 HIS 56 HA -0.01 0.01 0.35 -0.75 4.63 4.22 2cmtA1 HIS 56 HB2 -0.06 0.04 0.03 -0.04 3.26 3.23 2cmtA1 HIS 56 HB3 -0.06 0.01 0.01 -0.04 3.20 3.12 2cmtA1 HIS 56 HD2 0.02 -0.08 -0.22 -0.04 6.97 6.63 2cmtA1 HIS 56 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.68 2cmtA1 ASN 57 H 0.06 0.54 0.30 -0.55 8.53 8.88 2cmtA1 ASN 57 HA -0.05 -0.01 0.29 -0.75 4.76 4.23 2cmtA1 ASN 57 HB2 -0.23 0.22 0.03 -0.04 2.88 2.86 2cmtA1 ASN 57 HB3 -0.11 -0.06 0.18 -0.04 2.79 2.76 2cmtA1 ASN 57 HD21 -0.38 -0.01 -0.04 -0.04 7.03 6.55 2cmtA1 ASN 57 HD22 -0.39 0.05 -0.10 -0.04 7.74 7.25 2cmtA1 CYS 58 H 0.03 0.56 -0.31 -0.55 8.50 8.23 2cmtA1 CYS 58 HA 0.06 0.09 0.51 -0.75 4.58 4.49 2cmtA1 CYS 58 HB2 0.20 0.10 -0.03 -0.04 2.97 3.20 2cmtA1 CYS 58 HB3 0.05 0.01 0.07 -0.04 2.97 3.07 2cmtA1 CYS 59 H 0.02 0.10 0.16 -0.55 8.50 8.22 2cmtA1 CYS 59 HA 0.07 0.27 1.11 -0.75 4.58 5.28 2cmtA1 CYS 59 HB2 0.08 0.06 0.10 -0.04 2.97 3.17 2cmtA1 CYS 59 HB3 0.04 0.04 -0.01 -0.04 2.97 3.00 2cmtA1 PHE 60 H 0.27 0.67 0.32 -0.55 8.34 9.05 2cmtA1 PHE 60 HA -0.10 0.02 1.02 -0.75 4.62 4.81 2cmtA1 PHE 60 HB2 -0.03 0.02 0.19 -0.04 3.15 3.29 2cmtA1 PHE 60 HB3 -0.09 0.04 0.01 -0.04 3.06 2.98 2cmtA1 PHE 60 HD2 -0.08 0.01 -0.32 -0.04 7.28 6.85 2cmtA1 PHE 60 HE2 0.03 -0.00 -0.22 -0.04 7.38 7.16 2cmtA1 PHE 60 HZ 0.47 -0.01 -0.16 -0.04 7.32 7.58 2cmtA1 HIS 61 H -0.18 0.17 0.20 -0.55 8.41 8.05 2cmtA1 HIS 61 HA 0.02 0.18 0.56 -0.75 4.63 4.64 2cmtA1 HIS 61 HB2 -0.01 0.09 0.02 -0.04 3.26 3.32 2cmtA1 HIS 61 HB3 -0.03 0.02 -0.09 -0.04 3.20 3.05 2cmtA1 HIS 61 HD2 -0.02 0.11 -0.25 -0.04 6.97 6.77 2cmtA1 HIS 61 HE1 -0.12 0.02 -0.14 -0.04 7.75 7.47 2cmtA1 ARG 62 H -0.31 0.25 0.09 -0.55 8.46 7.95 2cmtA1 ARG 62 HA -0.02 0.45 0.74 -0.75 4.34 4.75 2cmtA1 ARG 62 HB2 -0.25 -0.20 0.08 -0.04 1.90 1.49 2cmtA1 ARG 62 HB3 -0.06 0.03 0.01 -0.04 1.80 1.74 2cmtA1 ARG 62 HG2 0.04 0.31 -0.13 -0.04 1.67 1.85 2cmtA1 ARG 62 HG3 -0.01 -0.10 -0.18 -0.04 1.67 1.34 2cmtA1 ARG 62 HD2 0.02 0.04 -0.00 -0.04 3.22 3.24 2cmtA1 ARG 62 HD3 0.05 0.03 -0.05 -0.04 3.22 3.21 2cmtA1 VAL 63 H 0.00 0.69 0.11 -0.55 8.24 8.50 2cmtA1 VAL 63 HA -0.01 0.03 0.88 -0.75 4.13 4.27 2cmtA1 VAL 63 HB 0.01 0.07 0.05 -0.04 2.12 2.21 2cmtA1 VAL 63 HG13 -0.01 0.03 -0.32 -0.04 0.97 0.62 2cmtA1 VAL 63 HG23 -0.01 -0.02 -0.22 -0.04 0.95 0.66 2cmtA1 ILE 64 H 0.01 0.65 0.22 -0.55 8.25 8.58 2cmtA1 ILE 64 HA 0.07 0.41 0.94 -0.75 4.18 4.84 2cmtA1 ILE 64 HB 0.25 -0.20 0.19 -0.04 1.89 2.08 2cmtA1 ILE 64 HG12 0.11 0.16 -0.24 -0.04 1.49 1.48 2cmtA1 ILE 64 HG13 0.07 -0.17 -0.25 -0.04 1.21 0.82 2cmtA1 ILE 64 HG23 0.20 0.06 -0.07 -0.04 0.93 1.08 2cmtA1 ILE 64 HD13 0.24 -0.00 -0.09 -0.04 0.88 0.99 2cmtA1 PRO 65 HA 0.07 -0.05 0.36 -0.51 4.44 4.31 2cmtA1 PRO 65 HB2 0.06 0.03 -0.02 -0.04 2.28 2.30 2cmtA1 PRO 65 HB3 0.05 0.04 0.03 -0.04 2.02 2.09 2cmtA1 PRO 65 HG2 0.04 0.06 -0.11 -0.04 2.03 1.97 2cmtA1 PRO 65 HG3 0.04 0.10 -0.01 -0.04 2.03 2.11 2cmtA1 PRO 65 HD2 0.05 0.10 -0.12 -0.04 3.68 3.68 2cmtA1 PRO 65 HD3 0.04 0.22 0.04 -0.04 3.65 3.91 2cmtA1 GLN 66 H 0.10 0.10 0.13 -0.55 8.47 8.26 2cmtA1 GLN 66 HA 0.14 0.03 0.26 -0.75 4.36 4.04 2cmtA1 GLN 66 HB2 0.10 0.22 -0.08 -0.04 2.15 2.34 2cmtA1 GLN 66 HB3 0.12 -0.01 0.15 -0.04 2.02 2.23 2cmtA1 GLN 66 HG2 0.08 -0.09 -0.27 -0.04 2.40 2.08 2cmtA1 GLN 66 HG3 0.07 0.03 -0.09 -0.04 2.39 2.36 2cmtA1 GLN 66 HE21 0.09 -0.01 0.04 -0.04 6.97 7.05 2cmtA1 GLN 66 HE22 0.09 0.01 0.05 -0.04 7.69 7.80 2cmtA1 PHE 67 H 0.18 0.34 -0.37 -0.55 8.34 7.94 2cmtA1 PHE 67 HA 0.10 0.12 0.74 -0.75 4.62 4.83 2cmtA1 PHE 67 HB2 0.08 0.08 -0.14 -0.04 3.15 3.13 2cmtA1 PHE 67 HB3 0.04 0.07 0.01 -0.04 3.06 3.14 2cmtA1 PHE 67 HD2 0.10 0.02 -0.03 -0.04 7.28 7.33 2cmtA1 PHE 67 HE2 0.13 -0.02 -0.09 -0.04 7.38 7.36 2cmtA1 PHE 67 HZ 0.06 -0.01 -0.09 -0.04 7.32 7.24 2cmtA1 MET 68 H -0.03 0.55 0.26 -0.55 8.47 8.70 2cmtA1 MET 68 HA -0.15 0.11 0.58 -0.75 4.52 4.31 2cmtA1 MET 68 HB2 -0.17 -0.00 -0.07 -0.04 2.15 1.86 2cmtA1 MET 68 HB3 -0.52 0.12 -0.14 -0.04 2.03 1.44 2cmtA1 MET 68 HG2 -1.74 0.04 -0.26 -0.04 2.63 0.63 2cmtA1 MET 68 HG3 -0.83 -0.04 -0.14 -0.04 2.56 1.50 2cmtA1 MET 68 HE3 -0.84 0.01 -0.18 -0.04 2.10 1.05 2cmtA1 CYS 69 H -0.03 0.54 0.32 -0.55 8.50 8.78 2cmtA1 CYS 69 HA -0.02 0.00 0.98 -0.75 4.58 4.79 2cmtA1 CYS 69 HB2 0.03 0.00 0.12 -0.04 2.97 3.08 2cmtA1 CYS 69 HB3 -0.02 0.00 0.07 -0.04 2.97 2.98 2cmtA1 GLN 70 H -0.05 0.84 0.37 -0.55 8.47 9.09 2cmtA1 GLN 70 HA -0.12 0.00 1.19 -0.75 4.36 4.68 2cmtA1 GLN 70 HB2 -0.17 0.00 -0.07 -0.04 2.15 1.87 2cmtA1 GLN 70 HB3 -0.44 0.00 0.11 -0.04 2.02 1.65 2cmtA1 GLN 70 HG2 -0.17 -0.01 -0.01 -0.04 2.40 2.17 2cmtA1 GLN 70 HG3 -0.04 0.10 0.00 -0.04 2.39 2.41 2cmtA1 GLN 70 HE21 0.11 0.07 -0.04 -0.04 6.97 7.07 2cmtA1 GLN 70 HE22 0.16 -0.03 -0.05 -0.04 7.69 7.73 2cmtA1 GLY 71 H -0.78 0.69 0.42 -0.55 8.43 8.21 2cmtA1 GLY 71 HA2 -0.30 0.02 0.74 -0.51 4.01 3.97 2cmtA1 GLY 71 HA3 -1.16 0.11 0.48 -0.51 4.01 2.93 2cmtA1 GLY 72 H -0.28 0.38 0.17 -0.55 8.43 8.16 2cmtA1 GLY 72 HA2 0.36 0.08 0.26 -0.51 4.01 4.19 2cmtA1 GLY 72 HA3 0.24 0.24 0.51 -0.51 4.01 4.49 2cmtA1 ASP 73 H -0.01 0.14 -0.16 -0.55 8.40 7.83 2cmtA1 ASP 73 HA -0.18 0.20 0.71 -0.75 4.63 4.60 2cmtA1 ASP 73 HB2 -0.19 0.20 0.04 -0.04 2.71 2.72 2cmtA1 ASP 73 HB3 -0.18 0.04 0.15 -0.04 2.70 2.67 2cmtA1 PHE 74 H -0.45 0.39 -0.03 -0.55 8.34 7.70 2cmtA1 PHE 74 HA 0.01 0.17 0.56 -0.75 4.62 4.61 2cmtA1 PHE 74 HB2 0.02 0.15 0.13 -0.04 3.15 3.41 2cmtA1 PHE 74 HB3 0.07 -0.02 -0.05 -0.04 3.06 3.02 2cmtA1 PHE 74 HD2 0.04 0.02 -0.21 -0.04 7.28 7.09 2cmtA1 PHE 74 HE2 -0.12 0.04 -0.04 -0.04 7.38 7.22 2cmtA1 PHE 74 HZ 0.12 0.20 -0.05 -0.04 7.32 7.55 2cmtA1 VAL 75 H -0.29 -0.17 -0.35 -0.55 8.24 6.88 2cmtA1 VAL 75 HA 0.01 0.31 0.72 -0.75 4.13 4.41 2cmtA1 VAL 75 HB -0.20 -0.26 0.08 -0.04 2.12 1.70 2cmtA1 VAL 75 HG13 -0.08 0.05 -0.11 -0.04 0.97 0.80 2cmtA1 VAL 75 HG23 -0.37 0.03 -0.10 -0.04 0.95 0.47 2cmtA1 LYS 76 H -0.12 -0.21 -0.03 -0.55 8.42 7.51 2cmtA1 LYS 76 HA -0.04 0.37 0.85 -0.75 4.32 4.74 2cmtA1 LYS 76 HB2 -0.10 -0.29 0.04 -0.04 1.87 1.48 2cmtA1 LYS 76 HB3 -0.06 0.10 0.04 -0.04 1.79 1.82 2cmtA1 LYS 76 HG2 -0.05 0.18 -0.12 -0.04 1.46 1.42 2cmtA1 LYS 76 HG3 -0.08 -0.14 -0.19 -0.04 1.46 1.01 2cmtA1 LYS 76 HD2 -0.07 -0.06 -0.32 -0.04 1.69 1.20 2cmtA1 LYS 76 HD3 -0.05 0.04 -0.09 -0.04 1.68 1.54 2cmtA1 LYS 76 HE2 -0.04 0.05 -0.06 -0.04 2.99 2.90 2cmtA1 LYS 76 HE3 -0.05 -0.02 -0.07 -0.04 2.99 2.80 2cmtA1 GLY 77 H -0.08 -0.00 0.00 -0.55 8.43 7.80 2cmtA1 GLY 77 HA2 -0.04 0.17 0.40 -0.51 4.01 4.03 2cmtA1 GLY 77 HA3 -0.03 0.19 0.37 -0.51 4.01 4.03 2cmtA1 ASP 78 H -0.14 -0.17 -0.28 -0.55 8.40 7.25 2cmtA1 ASP 78 HA -0.10 0.31 0.92 -0.75 4.63 5.01 2cmtA1 ASP 78 HB2 -0.05 0.06 0.12 -0.04 2.71 2.80 2cmtA1 ASP 78 HB3 -0.05 0.14 -0.12 -0.04 2.70 2.63 2cmtA1 GLY 79 H -0.42 -0.07 0.03 -0.55 8.43 7.43 2cmtA1 GLY 79 HA2 -0.69 -0.02 0.28 -0.51 4.01 3.07 2cmtA1 GLY 79 HA3 -0.56 0.25 0.58 -0.51 4.01 3.78 2cmtA1 THR 80 H -0.16 -0.08 -0.19 -0.55 8.28 7.30 2cmtA1 THR 80 HA -0.06 0.28 0.80 -0.75 4.39 4.66 2cmtA1 THR 80 HB -0.05 0.06 0.07 -0.04 4.32 4.36 2cmtA1 THR 80 HG23 -0.05 0.04 -0.12 -0.04 1.22 1.04 2cmtA1 GLY 81 H -0.14 -0.17 -0.04 -0.55 8.43 7.54 2cmtA1 GLY 81 HA2 -0.08 0.39 0.85 -0.51 4.01 4.65 2cmtA1 GLY 81 HA3 -0.12 -0.08 0.27 -0.51 4.01 3.58 2cmtA1 GLY 82 H -0.18 0.26 0.17 -0.55 8.43 8.13 2cmtA1 GLY 82 HA2 -0.57 -0.08 0.42 -0.51 4.01 3.28 2cmtA1 GLY 82 HA3 -0.21 0.09 0.81 -0.51 4.01 4.19 2cmtA1 LYS 83 H -0.33 0.28 0.19 -0.55 8.42 8.01 2cmtA1 LYS 83 HA 0.00 0.30 0.53 -0.75 4.32 4.40 2cmtA1 LYS 83 HB2 -0.06 0.09 -0.03 -0.04 1.87 1.82 2cmtA1 LYS 83 HB3 -0.11 0.06 -0.09 -0.04 1.79 1.60 2cmtA1 LYS 83 HG2 -0.12 -0.18 -0.14 -0.04 1.46 0.99 2cmtA1 LYS 83 HG3 -0.10 0.07 -0.31 -0.04 1.46 1.08 2cmtA1 LYS 83 HD2 -0.34 0.06 -0.14 -0.04 1.69 1.22 2cmtA1 LYS 83 HD3 -0.20 -0.03 -0.12 -0.04 1.68 1.30 2cmtA1 LYS 83 HE2 -0.19 -0.05 -0.12 -0.04 2.99 2.59 2cmtA1 LYS 83 HE3 -1.73 0.01 -0.17 -0.04 2.99 1.06 2cmtA1 SER 84 H 0.13 0.59 0.13 -0.55 8.46 8.76 2cmtA1 SER 84 HA 0.17 0.19 0.69 -0.75 4.49 4.79 2cmtA1 SER 84 HB2 0.01 -0.09 0.08 -0.04 3.95 3.91 2cmtA1 SER 84 HB3 0.46 0.11 -0.06 -0.04 3.93 4.40 2cmtA1 ILE 85 H -0.23 0.15 0.13 -0.55 8.25 7.75 2cmtA1 ILE 85 HA 0.16 0.16 0.49 -0.75 4.18 4.24 2cmtA1 ILE 85 HB -0.28 0.05 0.08 -0.04 1.89 1.71 2cmtA1 ILE 85 HG12 -0.85 -0.08 0.09 -0.04 1.49 0.61 2cmtA1 ILE 85 HG13 -1.52 0.05 -0.24 -0.04 1.21 -0.54 2cmtA1 ILE 85 HG23 -0.29 0.01 0.02 -0.04 0.93 0.63 2cmtA1 ILE 85 HD13 -0.43 0.01 -0.11 -0.04 0.88 0.32 2cmtA1 TYR 86 H -0.24 0.00 -0.36 -0.55 8.29 7.14 2cmtA1 TYR 86 HA -0.02 0.18 0.64 -0.75 4.56 4.61 2cmtA1 TYR 86 HB2 -0.05 0.04 -0.12 -0.04 3.06 2.89 2cmtA1 TYR 86 HB3 -0.03 0.02 0.07 -0.04 2.98 3.01 2cmtA1 TYR 86 HD2 -0.67 0.06 -0.07 -0.04 7.15 6.43 2cmtA1 TYR 86 HE2 -0.47 0.04 -0.06 -0.04 6.85 6.32 2cmtA1 GLY 87 H 0.09 0.29 -0.37 -0.55 8.43 7.90 2cmtA1 GLY 87 HA2 0.05 0.06 0.23 -0.51 4.01 3.84 2cmtA1 GLY 87 HA3 0.09 0.18 0.73 -0.51 4.01 4.49 2cmtA1 ARG 88 H 0.04 0.16 0.14 -0.55 8.46 8.25 2cmtA1 ARG 88 HA 0.01 0.01 0.41 -0.75 4.34 4.02 2cmtA1 ARG 88 HB2 0.03 -0.00 0.12 -0.04 1.90 2.01 2cmtA1 ARG 88 HB3 0.01 0.04 0.04 -0.04 1.80 1.85 2cmtA1 ARG 88 HG2 -0.02 -0.00 0.08 -0.04 1.67 1.68 2cmtA1 ARG 88 HG3 -0.00 -0.01 0.10 -0.04 1.67 1.72 2cmtA1 ARG 88 HD2 -0.01 0.01 0.03 -0.04 3.22 3.20 2cmtA1 ARG 88 HD3 -0.00 0.02 0.03 -0.04 3.22 3.22 2cmtA1 LYS 89 H 0.10 0.14 -0.15 -0.55 8.42 7.96 2cmtA1 LYS 89 HA 0.14 0.41 0.61 -0.75 4.32 4.72 2cmtA1 LYS 89 HB2 0.02 -0.03 -0.04 -0.04 1.87 1.78 2cmtA1 LYS 89 HB3 0.04 0.03 -0.21 -0.04 1.79 1.60 2cmtA1 LYS 89 HG2 0.05 -0.13 -0.07 -0.04 1.46 1.27 2cmtA1 LYS 89 HG3 0.06 -0.00 -0.25 -0.04 1.46 1.22 2cmtA1 LYS 89 HD2 0.01 0.23 0.04 -0.04 1.69 1.93 2cmtA1 LYS 89 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 2cmtA1 LYS 89 HE2 0.02 -0.07 -0.04 -0.04 2.99 2.86 2cmtA1 LYS 89 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 2cmtA1 PHE 90 H -0.03 0.49 0.14 -0.55 8.34 8.39 2cmtA1 PHE 90 HA 0.03 0.15 0.40 -0.75 4.62 4.44 2cmtA1 PHE 90 HB2 -0.03 -0.05 0.09 -0.04 3.15 3.12 2cmtA1 PHE 90 HB3 0.16 0.05 -0.13 -0.04 3.06 3.10 2cmtA1 PHE 90 HD2 0.06 0.06 -0.20 -0.04 7.28 7.17 2cmtA1 PHE 90 HE2 0.07 0.06 -0.12 -0.04 7.38 7.34 2cmtA1 PHE 90 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 2cmtA1 ASP 91 H 0.13 0.13 0.07 -0.55 8.40 8.19 2cmtA1 ASP 91 HA -0.03 0.02 0.34 -0.75 4.63 4.20 2cmtA1 ASP 91 HB2 0.03 -0.02 -0.00 -0.04 2.71 2.68 2cmtA1 ASP 91 HB3 0.01 0.12 -0.01 -0.04 2.70 2.77 2cmtA1 ASP 92 H -0.04 0.08 0.19 -0.55 8.40 8.09 2cmtA1 ASP 92 HA -0.18 0.01 0.63 -0.75 4.63 4.33 2cmtA1 ASP 92 HB2 0.03 0.06 0.13 -0.04 2.71 2.89 2cmtA1 ASP 92 HB3 -0.45 0.03 -0.07 -0.04 2.70 2.18 2cmtA1 GLU 93 H -0.12 0.07 0.20 -0.55 8.60 8.20 2cmtA1 GLU 93 HA -0.03 0.11 0.32 -0.75 4.29 3.93 2cmtA1 GLU 93 HB2 0.05 0.01 0.14 -0.04 2.09 2.24 2cmtA1 GLU 93 HB3 -0.04 -0.06 0.20 -0.04 1.99 2.05 2cmtA1 GLU 93 HG2 -0.02 0.12 -0.07 -0.04 2.34 2.33 2cmtA1 GLU 93 HG3 -0.01 0.07 0.06 -0.04 2.34 2.42 2cmtA1 ASN 94 H -0.24 0.20 0.17 -0.55 8.53 8.12 2cmtA1 ASN 94 HA -0.14 0.17 0.16 -0.75 4.76 4.19 2cmtA1 ASN 94 HB2 0.00 -0.07 0.19 -0.04 2.88 2.96 2cmtA1 ASN 94 HB3 -0.03 0.28 0.22 -0.04 2.79 3.21 2cmtA1 ASN 94 HD21 -0.01 0.39 0.02 -0.04 7.03 7.39 2cmtA1 ASN 94 HD22 -0.02 0.07 -0.06 -0.04 7.74 7.69 2cmtA1 PHE 95 H 0.14 0.24 0.06 -0.55 8.34 8.23 2cmtA1 PHE 95 HA 0.03 0.15 0.92 -0.75 4.62 4.97 2cmtA1 PHE 95 HB2 0.03 0.07 0.12 -0.04 3.15 3.32 2cmtA1 PHE 95 HB3 0.04 -0.04 0.22 -0.04 3.06 3.24 2cmtA1 PHE 95 HD2 0.05 0.02 -0.11 -0.04 7.28 7.20 2cmtA1 PHE 95 HE2 0.02 0.01 -0.40 -0.04 7.38 6.97 2cmtA1 PHE 95 HZ -0.00 -0.03 -0.17 -0.04 7.32 7.08 2cmtA1 GLN 96 H 0.02 0.10 -0.18 -0.55 8.47 7.86 2cmtA1 GLN 96 HA 0.06 0.14 0.41 -0.75 4.36 4.22 2cmtA1 GLN 96 HB2 0.01 -0.02 0.05 -0.04 2.15 2.15 2cmtA1 GLN 96 HB3 0.02 0.04 0.03 -0.04 2.02 2.06 2cmtA1 GLN 96 HG2 0.04 0.05 0.01 -0.04 2.40 2.45 2cmtA1 GLN 96 HG3 0.03 -0.14 0.03 -0.04 2.39 2.27 2cmtA1 GLN 96 HE21 0.01 0.06 0.05 -0.04 6.97 7.05 2cmtA1 GLN 96 HE22 0.01 -0.06 0.05 -0.04 7.69 7.65 2cmtA1 LEU 97 H -0.00 0.03 -0.06 -0.55 8.37 7.79 2cmtA1 LEU 97 HA -0.02 0.17 0.77 -0.75 4.35 4.51 2cmtA1 LEU 97 HB2 -0.07 0.05 0.03 -0.04 1.64 1.60 2cmtA1 LEU 97 HB3 -0.10 0.02 -0.01 -0.04 1.64 1.51 2cmtA1 LEU 97 HG -0.02 -0.07 -0.11 -0.04 1.64 1.40 2cmtA1 LEU 97 HD13 -0.05 0.03 -0.10 -0.04 0.93 0.78 2cmtA1 LEU 97 HD23 -0.04 0.03 -0.05 -0.04 0.89 0.79 2cmtA1 ARG 98 H -0.06 0.15 0.18 -0.55 8.46 8.18 2cmtA1 ARG 98 HA -0.00 0.20 0.77 -0.75 4.34 4.54 2cmtA1 ARG 98 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.87 2cmtA1 ARG 98 HB3 0.01 -0.02 -0.07 -0.04 1.80 1.68 2cmtA1 ARG 98 HG2 0.04 0.06 -0.11 -0.04 1.67 1.62 2cmtA1 ARG 98 HG3 0.01 0.07 -0.12 -0.04 1.67 1.59 2cmtA1 ARG 98 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.13 2cmtA1 ARG 98 HD3 0.03 0.06 -0.02 -0.04 3.22 3.24 2cmtA1 HIS 99 H 0.13 0.21 0.05 -0.55 8.41 8.26 2cmtA1 HIS 99 HA -0.09 0.12 0.63 -0.75 4.63 4.53 2cmtA1 HIS 99 HB2 -0.16 0.07 0.03 -0.04 3.26 3.17 2cmtA1 HIS 99 HB3 -0.13 -0.03 0.13 -0.04 3.20 3.13 2cmtA1 HIS 99 HD2 0.00 -0.01 -0.12 -0.04 6.97 6.80 2cmtA1 HIS 99 HE1 0.22 0.19 -0.06 -0.04 7.75 8.05 2cmtA1 GLU 100 H -0.05 0.43 -0.08 -0.55 8.60 8.35 2cmtA1 GLU 100 HA -0.01 0.08 0.19 -0.75 4.29 3.80 2cmtA1 GLU 100 HB2 -0.00 0.04 0.08 -0.04 2.09 2.16 2cmtA1 GLU 100 HB3 -0.02 -0.05 -0.07 -0.04 1.99 1.82 2cmtA1 GLU 100 HG2 -0.05 0.06 0.02 -0.04 2.34 2.34 2cmtA1 GLU 100 HG3 -0.02 0.03 -0.26 -0.04 2.34 2.05 2cmtA1 GLY 101 H -0.02 0.16 -0.20 -0.55 8.43 7.83 2cmtA1 GLY 101 HA2 0.04 -0.03 -0.00 -0.51 4.01 3.51 2cmtA1 GLY 101 HA3 0.04 0.16 0.45 -0.51 4.01 4.16 2cmtA1 PHE 102 H 0.19 0.15 -0.03 -0.55 8.34 8.10 2cmtA1 PHE 102 HA 0.00 -0.01 0.03 -0.75 4.62 3.89 2cmtA1 PHE 102 HB2 0.01 0.05 -0.02 -0.04 3.15 3.15 2cmtA1 PHE 102 HB3 -0.01 0.00 0.04 -0.04 3.06 3.05 2cmtA1 PHE 102 HD2 0.00 0.11 -0.19 -0.04 7.28 7.16 2cmtA1 PHE 102 HE2 0.00 -0.05 -0.02 -0.04 7.38 7.27 2cmtA1 PHE 102 HZ -0.00 0.04 0.01 -0.04 7.32 7.33 2cmtA1 GLY 103 H -0.62 0.92 0.35 -0.55 8.43 8.53 2cmtA1 GLY 103 HA2 -0.35 -0.02 0.36 -0.51 4.01 3.50 2cmtA1 GLY 103 HA3 -0.02 0.15 0.48 -0.51 4.01 4.11 2cmtA1 VAL 104 H -0.15 0.33 -0.11 -0.55 8.24 7.76 2cmtA1 VAL 104 HA -0.21 0.15 0.65 -0.75 4.13 3.96 2cmtA1 VAL 104 HB -0.13 -0.04 0.16 -0.04 2.12 2.07 2cmtA1 VAL 104 HG13 -0.32 -0.00 -0.11 -0.04 0.97 0.50 2cmtA1 VAL 104 HG23 -0.10 -0.00 0.05 -0.04 0.95 0.85 2cmtA1 LEU 105 H -0.43 0.64 0.31 -0.55 8.37 8.35 2cmtA1 LEU 105 HA -0.43 0.00 0.91 -0.75 4.35 4.07 2cmtA1 LEU 105 HB2 -0.55 0.00 -0.18 -0.04 1.64 0.87 2cmtA1 LEU 105 HB3 -1.21 0.00 -0.02 -0.04 1.64 0.38 2cmtA1 LEU 105 HG -1.13 0.02 -0.16 -0.04 1.64 0.33 2cmtA1 LEU 105 HD13 -0.23 0.05 -0.14 -0.04 0.93 0.57 2cmtA1 LEU 105 HD23 -1.09 -0.00 -0.21 -0.04 0.89 -0.45 2cmtA1 SER 106 H -0.55 0.64 0.35 -0.55 8.46 8.36 2cmtA1 SER 106 HA -0.18 0.20 0.92 -0.75 4.49 4.67 2cmtA1 SER 106 HB2 -0.48 -0.05 -0.40 -0.04 3.95 2.98 2cmtA1 SER 106 HB3 -1.53 -0.00 -0.16 -0.04 3.93 2.20 2cmtA1 MET 107 H 0.23 0.49 0.17 -0.55 8.47 8.81 2cmtA1 MET 107 HA 0.34 0.13 0.76 -0.75 4.52 5.00 2cmtA1 MET 107 HB2 0.17 -0.18 0.21 -0.04 2.15 2.30 2cmtA1 MET 107 HB3 0.14 0.17 0.05 -0.04 2.03 2.35 2cmtA1 MET 107 HG2 0.16 0.02 0.03 -0.04 2.63 2.80 2cmtA1 MET 107 HG3 0.01 -0.05 0.02 -0.04 2.56 2.49 2cmtA1 MET 107 HE3 0.22 0.03 -0.18 -0.04 2.10 2.13 2cmtA1 ALA 108 H 0.34 0.31 0.10 -0.55 8.40 8.60 2cmtA1 ALA 108 HA 0.42 0.07 0.57 -0.75 4.34 4.65 2cmtA1 ALA 108 HB3 0.21 -0.01 -0.11 -0.04 1.41 1.46 2cmtA1 ASN 109 H 0.27 0.28 0.16 -0.55 8.53 8.68 2cmtA1 ASN 109 HA 0.09 0.20 0.35 -0.75 4.76 4.64 2cmtA1 ASN 109 HB2 0.04 -0.01 0.02 -0.04 2.88 2.89 2cmtA1 ASN 109 HB3 0.09 0.07 -0.28 -0.04 2.79 2.63 2cmtA1 ASN 109 HD21 -0.20 0.53 0.11 -0.04 7.03 7.44 2cmtA1 ASN 109 HD22 0.12 -0.13 -0.11 -0.04 7.74 7.58 2cmtA1 SER 110 H 0.03 0.25 0.01 -0.55 8.46 8.21 2cmtA1 SER 110 HA 0.04 0.00 0.75 -0.75 4.49 4.53 2cmtA1 SER 110 HB2 0.02 0.00 0.16 -0.04 3.95 4.09 2cmtA1 SER 110 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 2cmtA1 GLY 111 H 0.02 0.10 -0.20 -0.55 8.43 7.80 2cmtA1 GLY 111 HA2 -0.00 0.05 0.26 -0.51 4.01 3.81 2cmtA1 GLY 111 HA3 0.01 0.26 0.80 -0.51 4.01 4.57 2cmtA1 PRO 112 HA 0.05 -0.03 0.44 -0.51 4.44 4.39 2cmtA1 PRO 112 HB2 0.02 0.05 0.03 -0.04 2.28 2.34 2cmtA1 PRO 112 HB3 0.04 0.02 0.08 -0.04 2.02 2.13 2cmtA1 PRO 112 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2cmtA1 PRO 112 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 2cmtA1 PRO 112 HD2 0.01 0.16 0.18 -0.04 3.68 3.98 2cmtA1 PRO 112 HD3 -0.00 0.11 0.18 -0.04 3.65 3.89 2cmtA1 ASN 113 H 0.03 0.06 0.20 -0.55 8.53 8.27 2cmtA1 ASN 113 HA -0.05 -0.14 0.40 -0.75 4.76 4.22 2cmtA1 ASN 113 HB2 0.01 0.23 -0.20 -0.04 2.88 2.88 2cmtA1 ASN 113 HB3 0.00 -0.01 0.07 -0.04 2.79 2.82 2cmtA1 ASN 113 HD21 0.04 0.04 -0.04 -0.04 7.03 7.03 2cmtA1 ASN 113 HD22 0.02 0.10 -0.15 -0.04 7.74 7.68 2cmtA1 THR 114 H -0.04 0.09 -0.14 -0.55 8.28 7.64 2cmtA1 THR 114 HA -0.02 0.22 0.75 -0.75 4.39 4.58 2cmtA1 THR 114 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 2cmtA1 THR 114 HG23 0.00 0.11 -0.37 -0.04 1.22 0.93 2cmtA1 ASN 115 H -0.26 0.31 0.00 -0.55 8.53 8.04 2cmtA1 ASN 115 HA -0.10 0.16 0.54 -0.75 4.76 4.61 2cmtA1 ASN 115 HB2 -1.57 0.06 0.02 -0.04 2.88 1.34 2cmtA1 ASN 115 HB3 -0.65 0.02 -0.02 -0.04 2.79 2.10 2cmtA1 ASN 115 HD21 -0.22 -0.16 -0.08 -0.04 7.03 6.53 2cmtA1 ASN 115 HD22 -0.53 0.33 -0.38 -0.04 7.74 7.13 2cmtA1 GLY 116 H 0.08 0.14 0.02 -0.55 8.43 8.12 2cmtA1 GLY 116 HA2 0.22 0.18 0.63 -0.51 4.01 4.53 2cmtA1 GLY 116 HA3 0.09 0.02 0.22 -0.51 4.01 3.83 2cmtA1 SER 117 H 0.09 0.02 0.10 -0.55 8.46 8.13 2cmtA1 SER 117 HA 0.35 0.21 0.90 -0.75 4.49 5.19 2cmtA1 SER 117 HB2 0.45 0.00 0.17 -0.04 3.95 4.53 2cmtA1 SER 117 HB3 0.22 0.34 0.10 -0.04 3.93 4.55 2cmtA1 GLN 118 H 0.14 -0.05 0.13 -0.55 8.47 8.15 2cmtA1 GLN 118 HA 0.16 0.14 0.62 -0.75 4.36 4.53 2cmtA1 GLN 118 HB2 0.12 -0.01 0.06 -0.04 2.15 2.27 2cmtA1 GLN 118 HB3 0.11 0.03 0.03 -0.04 2.02 2.14 2cmtA1 GLN 118 HG2 0.03 -0.11 -0.22 -0.04 2.40 2.05 2cmtA1 GLN 118 HG3 0.00 0.06 0.01 -0.04 2.39 2.42 2cmtA1 GLN 118 HE21 -0.08 0.37 -0.37 -0.04 6.97 6.85 2cmtA1 GLN 118 HE22 -0.08 0.54 -0.05 -0.04 7.69 8.06 2cmtA1 PHE 119 H -0.27 0.55 0.43 -0.55 8.34 8.50 2cmtA1 PHE 119 HA 0.23 0.03 1.01 -0.75 4.62 5.13 2cmtA1 PHE 119 HB2 0.23 0.02 0.07 -0.04 3.15 3.43 2cmtA1 PHE 119 HB3 0.41 0.08 -0.19 -0.04 3.06 3.32 2cmtA1 PHE 119 HD2 0.16 0.17 -0.21 -0.04 7.28 7.37 2cmtA1 PHE 119 HE2 -0.21 -0.01 -0.17 -0.04 7.38 6.94 2cmtA1 PHE 119 HZ -0.52 0.02 -0.16 -0.04 7.32 6.63 2cmtA1 PHE 120 H -0.06 0.68 0.36 -0.55 8.34 8.76 2cmtA1 PHE 120 HA -0.04 0.18 0.84 -0.75 4.62 4.84 2cmtA1 PHE 120 HB2 -0.14 0.03 -0.06 -0.04 3.15 2.94 2cmtA1 PHE 120 HB3 -0.13 -0.03 -0.06 -0.04 3.06 2.81 2cmtA1 PHE 120 HD2 -0.11 -0.04 -0.35 -0.04 7.28 6.74 2cmtA1 PHE 120 HE2 -0.21 0.08 -0.31 -0.04 7.38 6.90 2cmtA1 PHE 120 HZ -0.23 0.02 -0.18 -0.04 7.32 6.89 2cmtA1 ILE 121 H 0.20 0.62 0.33 -0.55 8.25 8.84 2cmtA1 ILE 121 HA -0.09 0.28 0.92 -0.75 4.18 4.54 2cmtA1 ILE 121 HB 0.04 -0.08 0.15 -0.04 1.89 1.96 2cmtA1 ILE 121 HG12 0.15 0.02 -0.14 -0.04 1.49 1.48 2cmtA1 ILE 121 HG13 0.51 -0.04 -0.17 -0.04 1.21 1.47 2cmtA1 ILE 121 HG23 -0.17 0.04 -0.14 -0.04 0.93 0.61 2cmtA1 ILE 121 HD13 0.30 0.00 -0.10 -0.04 0.88 1.04 2cmtA1 CYS 122 H -0.14 0.65 0.19 -0.55 8.50 8.65 2cmtA1 CYS 122 HA -0.08 0.17 0.73 -0.75 4.58 4.65 2cmtA1 CYS 122 HB2 -0.10 -0.08 0.18 -0.04 2.97 2.93 2cmtA1 CYS 122 HB3 -0.04 0.17 0.10 -0.04 2.97 3.17 2cmtA1 THR 123 H -0.09 0.73 0.10 -0.55 8.28 8.47 2cmtA1 THR 123 HA -0.66 0.04 0.82 -0.75 4.39 3.84 2cmtA1 THR 123 HB 0.18 0.00 0.07 -0.04 4.32 4.53 2cmtA1 THR 123 HG23 -0.26 0.02 -0.27 -0.04 1.22 0.67 2cmtA1 THR 124 H 0.01 0.25 -0.07 -0.55 8.28 7.93 2cmtA1 THR 124 HA 0.14 0.06 0.36 -0.75 4.39 4.20 2cmtA1 THR 124 HB 0.18 0.21 -0.15 -0.04 4.32 4.52 2cmtA1 THR 124 HG23 0.28 0.01 -0.17 -0.04 1.22 1.30 2cmtA1 LYS 125 H 0.08 0.18 0.07 -0.55 8.42 8.20 2cmtA1 LYS 125 HA -0.04 0.06 0.39 -0.75 4.32 3.97 2cmtA1 LYS 125 HB2 0.03 0.06 0.03 -0.04 1.87 1.95 2cmtA1 LYS 125 HB3 0.05 0.01 0.14 -0.04 1.79 1.95 2cmtA1 LYS 125 HG2 -0.04 -0.18 -0.13 -0.04 1.46 1.07 2cmtA1 LYS 125 HG3 -0.02 0.02 -0.03 -0.04 1.46 1.38 2cmtA1 LYS 125 HD2 0.03 0.11 0.04 -0.04 1.69 1.83 2cmtA1 LYS 125 HD3 0.05 -0.02 0.01 -0.04 1.68 1.68 2cmtA1 LYS 125 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2cmtA1 LYS 125 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 2cmtA1 CYS 126 H -0.22 0.44 0.14 -0.55 8.50 8.30 2cmtA1 CYS 126 HA -1.99 0.00 0.81 -0.75 4.58 2.64 2cmtA1 CYS 126 HB2 -1.33 0.00 0.13 -0.04 2.97 1.73 2cmtA1 CYS 126 HB3 -0.57 0.12 -0.06 -0.04 2.97 2.42 2cmtA1 ASP 127 H -0.37 0.27 -0.06 -0.55 8.40 7.69 2cmtA1 ASP 127 HA -0.09 0.02 0.39 -0.75 4.63 4.19 2cmtA1 ASP 127 HB2 0.08 0.03 0.05 -0.04 2.71 2.83 2cmtA1 ASP 127 HB3 0.05 0.07 0.02 -0.04 2.70 2.80 2cmtA1 TRP 128 H -0.19 0.05 -0.31 -0.55 7.97 6.97 2cmtA1 TRP 128 HA 0.02 0.15 0.44 -0.75 4.62 4.47 2cmtA1 TRP 128 HB2 0.01 0.07 0.05 -0.04 3.23 3.31 2cmtA1 TRP 128 HB3 0.01 0.01 0.06 -0.04 3.23 3.26 2cmtA1 TRP 128 HD1 0.02 0.05 -0.27 -0.04 7.22 6.98 2cmtA1 TRP 128 HE1 0.08 0.03 -0.07 -0.04 10.20 10.20 2cmtA1 TRP 128 HE3 0.02 -0.00 0.01 -0.04 7.59 7.58 2cmtA1 TRP 128 HZ2 0.03 0.04 -0.02 -0.04 7.44 7.45 2cmtA1 TRP 128 HZ3 0.03 0.04 0.05 -0.04 7.13 7.20 2cmtA1 TRP 128 HH2 0.04 0.10 0.06 -0.04 7.19 7.34 2cmtA1 LEU 129 H -0.57 0.40 -0.32 -0.55 8.37 7.33 2cmtA1 LEU 129 HA 0.08 0.17 0.67 -0.75 4.35 4.52 2cmtA1 LEU 129 HB2 -0.97 0.07 0.06 -0.04 1.64 0.76 2cmtA1 LEU 129 HB3 -0.26 -0.07 0.05 -0.04 1.64 1.32 2cmtA1 LEU 129 HG -0.56 -0.06 -0.04 -0.04 1.64 0.94 2cmtA1 LEU 129 HD13 -0.22 -0.01 -0.06 -0.04 0.93 0.60 2cmtA1 LEU 129 HD23 0.25 0.03 -0.12 -0.04 0.89 1.01 2cmtA1 ASP 130 H -0.01 0.38 -0.19 -0.55 8.40 8.03 2cmtA1 ASP 130 HA 0.32 -0.02 0.53 -0.75 4.63 4.70 2cmtA1 ASP 130 HB2 0.07 0.18 0.17 -0.04 2.71 3.10 2cmtA1 ASP 130 HB3 0.10 0.04 0.07 -0.04 2.70 2.87 2cmtA1 GLY 131 H 0.20 0.14 0.22 -0.55 8.43 8.45 2cmtA1 GLY 131 HA2 -0.67 -0.03 0.33 -0.51 4.01 3.13 2cmtA1 GLY 131 HA3 -0.23 0.15 0.54 -0.51 4.01 3.96 2cmtA1 LYS 132 H 0.09 0.35 -0.28 -0.55 8.42 8.01 2cmtA1 LYS 132 HA -0.13 0.16 0.85 -0.75 4.32 4.45 2cmtA1 LYS 132 HB2 0.05 0.10 0.02 -0.04 1.87 2.00 2cmtA1 LYS 132 HB3 -0.22 -0.08 -0.01 -0.04 1.79 1.44 2cmtA1 LYS 132 HG2 -0.06 -0.00 -0.12 -0.04 1.46 1.24 2cmtA1 LYS 132 HG3 -0.00 0.12 -0.32 -0.04 1.46 1.22 2cmtA1 LYS 132 HD2 0.12 0.02 -0.01 -0.04 1.69 1.78 2cmtA1 LYS 132 HD3 0.03 -0.08 -0.04 -0.04 1.68 1.56 2cmtA1 LYS 132 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.88 2cmtA1 LYS 132 HE3 0.06 0.12 -0.01 -0.04 2.99 3.12 2cmtA1 HIS 133 H 0.39 0.25 0.19 -0.55 8.41 8.69 2cmtA1 HIS 133 HA 0.29 0.17 0.81 -0.75 4.63 5.14 2cmtA1 HIS 133 HB2 0.52 -0.06 -0.03 -0.04 3.26 3.65 2cmtA1 HIS 133 HB3 0.42 0.09 -0.07 -0.04 3.20 3.60 2cmtA1 HIS 133 HD2 0.10 0.03 -0.07 -0.04 6.97 6.98 2cmtA1 HIS 133 HE1 0.08 -0.02 -0.03 -0.04 7.75 7.73 2cmtA1 VAL 134 H 0.20 0.20 0.12 -0.55 8.24 8.22 2cmtA1 VAL 134 HA -0.01 0.14 0.69 -0.75 4.13 4.20 2cmtA1 VAL 134 HB 0.01 -0.03 0.21 -0.04 2.12 2.27 2cmtA1 VAL 134 HG13 -0.05 0.04 -0.03 -0.04 0.97 0.89 2cmtA1 VAL 134 HG23 -0.41 0.00 0.04 -0.04 0.95 0.54 2cmtA1 VAL 135 H -0.02 0.24 0.25 -0.55 8.24 8.16 2cmtA1 VAL 135 HA -0.22 0.14 0.79 -0.75 4.13 4.08 2cmtA1 VAL 135 HB -0.17 -0.01 -0.06 -0.04 2.12 1.83 2cmtA1 VAL 135 HG13 -0.28 0.03 -0.11 -0.04 0.97 0.56 2cmtA1 VAL 135 HG23 -0.71 0.00 -0.29 -0.04 0.95 -0.09 2cmtA1 PHE 136 H -0.54 0.52 0.36 -0.55 8.34 8.12 2cmtA1 PHE 136 HA -0.10 0.16 0.89 -0.75 4.62 4.81 2cmtA1 PHE 136 HB2 -0.07 -0.08 0.02 -0.04 3.15 2.98 2cmtA1 PHE 136 HB3 -0.06 0.03 -0.29 -0.04 3.06 2.70 2cmtA1 PHE 136 HD2 -0.17 0.04 -0.16 -0.04 7.28 6.95 2cmtA1 PHE 136 HE2 -0.90 -0.01 -0.36 -0.04 7.38 6.08 2cmtA1 PHE 136 HZ -0.65 0.03 -0.19 -0.04 7.32 6.46 2cmtA1 GLY 137 H -0.54 0.30 0.35 -0.55 8.43 7.99 2cmtA1 GLY 137 HA2 -0.20 0.06 0.55 -0.51 4.01 3.92 2cmtA1 GLY 137 HA3 -0.39 0.11 0.53 -0.51 4.01 3.75 2cmtA1 ARG 138 H -0.20 0.66 0.37 -0.55 8.46 8.73 2cmtA1 ARG 138 HA -0.22 0.16 0.76 -0.75 4.34 4.29 2cmtA1 ARG 138 HB2 -0.14 -0.04 -0.27 -0.04 1.90 1.41 2cmtA1 ARG 138 HB3 -0.09 -0.01 -0.07 -0.04 1.80 1.60 2cmtA1 ARG 138 HG2 -0.04 0.27 -0.07 -0.04 1.67 1.79 2cmtA1 ARG 138 HG3 -0.10 -0.08 -0.38 -0.04 1.67 1.07 2cmtA1 ARG 138 HD2 -0.08 -0.09 -0.08 -0.04 3.22 2.94 2cmtA1 ARG 138 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.05 2cmtA1 VAL 139 H -0.11 0.66 0.30 -0.55 8.24 8.54 2cmtA1 VAL 139 HA -0.05 0.11 0.77 -0.75 4.13 4.21 2cmtA1 VAL 139 HB 0.04 -0.04 0.18 -0.04 2.12 2.25 2cmtA1 VAL 139 HG13 0.08 0.00 -0.19 -0.04 0.97 0.82 2cmtA1 VAL 139 HG23 -0.05 0.03 0.03 -0.04 0.95 0.91 2cmtA1 VAL 140 H -0.01 0.58 0.47 -0.55 8.24 8.72 2cmtA1 VAL 140 HA 0.00 0.20 0.91 -0.75 4.13 4.50 2cmtA1 VAL 140 HB -0.01 0.00 0.06 -0.04 2.12 2.13 2cmtA1 VAL 140 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.84 2cmtA1 VAL 140 HG23 -0.01 -0.00 -0.17 -0.04 0.95 0.72 2cmtA1 ASP 141 H 0.01 0.41 0.34 -0.55 8.40 8.62 2cmtA1 ASP 141 HA 0.01 0.10 0.57 -0.75 4.63 4.56 2cmtA1 ASP 141 HB2 0.00 0.12 -0.12 -0.04 2.71 2.67 2cmtA1 ASP 141 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 2cmtA1 GLY 142 H 0.02 0.17 0.21 -0.55 8.43 8.29 2cmtA1 GLY 142 HA2 0.03 0.03 0.43 -0.51 4.01 4.00 2cmtA1 GLY 142 HA3 0.05 0.39 0.82 -0.51 4.01 4.77 2cmtA1 GLN 143 H 0.04 0.14 -0.07 -0.55 8.47 8.04 2cmtA1 GLN 143 HA 0.27 0.10 0.41 -0.75 4.36 4.39 2cmtA1 GLN 143 HB2 -0.06 -0.01 0.05 -0.04 2.15 2.09 2cmtA1 GLN 143 HB3 -0.24 0.05 -0.04 -0.04 2.02 1.75 2cmtA1 GLN 143 HG2 -0.03 0.08 -0.08 -0.04 2.40 2.33 2cmtA1 GLN 143 HG3 0.30 0.01 -0.12 -0.04 2.39 2.53 2cmtA1 GLN 143 HE21 0.02 0.19 -0.25 -0.04 6.97 6.89 2cmtA1 GLN 143 HE22 0.06 0.10 -0.16 -0.04 7.69 7.65 2cmtA1 ASN 144 H 0.01 0.07 -0.16 -0.55 8.53 7.91 2cmtA1 ASN 144 HA 0.01 0.10 0.44 -0.75 4.76 4.55 2cmtA1 ASN 144 HB2 0.00 0.09 0.03 -0.04 2.88 2.96 2cmtA1 ASN 144 HB3 -0.01 0.02 0.08 -0.04 2.79 2.84 2cmtA1 ASN 144 HD21 0.02 0.03 -0.01 -0.04 7.03 7.03 2cmtA1 ASN 144 HD22 0.01 0.06 -0.08 -0.04 7.74 7.69 2cmtA1 VAL 145 H 0.05 0.17 -0.43 -0.55 8.24 7.48 2cmtA1 VAL 145 HA 0.03 0.15 0.35 -0.75 4.13 3.90 2cmtA1 VAL 145 HB 0.06 0.14 -0.06 -0.04 2.12 2.22 2cmtA1 VAL 145 HG13 0.05 0.01 -0.37 -0.04 0.97 0.62 2cmtA1 VAL 145 HG23 0.05 0.02 -0.13 -0.04 0.95 0.84 2cmtA1 VAL 146 H 0.09 0.34 -0.13 -0.55 8.24 8.00 2cmtA1 VAL 146 HA -0.04 0.04 0.42 -0.75 4.13 3.80 2cmtA1 VAL 146 HB 0.28 0.14 0.12 -0.04 2.12 2.62 2cmtA1 VAL 146 HG13 -0.11 -0.01 -0.16 -0.04 0.97 0.64 2cmtA1 VAL 146 HG23 0.04 0.02 0.00 -0.04 0.95 0.97 2cmtA1 LYS 147 H 0.14 0.45 -0.22 -0.55 8.42 8.24 2cmtA1 LYS 147 HA 0.12 -0.00 0.39 -0.75 4.32 4.07 2cmtA1 LYS 147 HB2 0.05 0.07 0.13 -0.04 1.87 2.07 2cmtA1 LYS 147 HB3 0.05 -0.01 0.01 -0.04 1.79 1.80 2cmtA1 LYS 147 HG2 0.17 -0.03 0.01 -0.04 1.46 1.56 2cmtA1 LYS 147 HG3 0.27 0.05 0.02 -0.04 1.46 1.76 2cmtA1 LYS 147 HD2 -0.08 -0.06 -0.15 -0.04 1.69 1.36 2cmtA1 LYS 147 HD3 -0.06 0.02 -0.03 -0.04 1.68 1.56 2cmtA1 LYS 147 HE2 -0.42 0.02 -0.03 -0.04 2.99 2.52 2cmtA1 LYS 147 HE3 -0.90 -0.04 -0.09 -0.04 2.99 1.92 2cmtA1 LYS 148 H 0.03 0.54 -0.20 -0.55 8.42 8.24 2cmtA1 LYS 148 HA 0.02 0.01 0.41 -0.75 4.32 4.00 2cmtA1 LYS 148 HB2 0.01 0.16 0.15 -0.04 1.87 2.15 2cmtA1 LYS 148 HB3 0.01 -0.05 -0.06 -0.04 1.79 1.65 2cmtA1 LYS 148 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 2cmtA1 LYS 148 HG3 0.02 0.15 0.03 -0.04 1.46 1.63 2cmtA1 LYS 148 HD2 0.02 0.03 0.04 -0.04 1.69 1.73 2cmtA1 LYS 148 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 2cmtA1 LYS 148 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 2cmtA1 LYS 148 HE3 0.02 -0.11 -0.07 -0.04 2.99 2.79 2cmtA1 MET 149 H -0.02 0.37 -0.48 -0.55 8.47 7.80 2cmtA1 MET 149 HA -0.03 0.02 0.33 -0.75 4.52 4.09 2cmtA1 MET 149 HB2 -0.08 0.21 0.03 -0.04 2.15 2.27 2cmtA1 MET 149 HB3 -0.10 -0.07 -0.02 -0.04 2.03 1.80 2cmtA1 MET 149 HG2 -0.14 -0.05 -0.03 -0.04 2.63 2.37 2cmtA1 MET 149 HG3 -0.13 0.22 0.06 -0.04 2.56 2.67 2cmtA1 MET 149 HE3 -0.68 -0.01 -0.15 -0.04 2.10 1.22 2cmtA1 GLU 150 H 0.01 0.50 -0.46 -0.55 8.60 8.11 2cmtA1 GLU 150 HA 0.02 -0.03 0.30 -0.75 4.29 3.83 2cmtA1 GLU 150 HB2 0.03 0.16 0.07 -0.04 2.09 2.31 2cmtA1 GLU 150 HB3 0.03 -0.04 0.03 -0.04 1.99 1.98 2cmtA1 GLU 150 HG2 0.04 -0.11 -0.04 -0.04 2.34 2.20 2cmtA1 GLU 150 HG3 0.05 0.18 0.11 -0.04 2.34 2.64 2cmtA1 SER 151 H 0.01 0.46 -0.31 -0.55 8.46 8.07 2cmtA1 SER 151 HA 0.01 0.04 0.41 -0.75 4.49 4.20 2cmtA1 SER 151 HB2 0.01 -0.04 0.08 -0.04 3.95 3.96 2cmtA1 SER 151 HB3 0.01 -0.03 0.12 -0.04 3.93 3.99 2cmtA1 VAL 152 H 0.01 0.40 -0.35 -0.55 8.24 7.75 2cmtA1 VAL 152 HA 0.01 0.23 0.94 -0.75 4.13 4.56 2cmtA1 VAL 152 HB 0.02 -0.35 0.29 -0.04 2.12 2.04 2cmtA1 VAL 152 HG13 0.01 -0.00 -0.18 -0.04 0.97 0.76 2cmtA1 VAL 152 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 2cmtA1 GLY 153 H 0.01 0.32 -0.16 -0.55 8.43 8.06 2cmtA1 GLY 153 HA2 0.02 0.14 0.78 -0.51 4.01 4.44 2cmtA1 GLY 153 HA3 0.02 -0.07 0.31 -0.51 4.01 3.77 2cmtA1 SER 154 H 0.03 0.54 0.35 -0.55 8.46 8.84 2cmtA1 SER 154 HA 0.02 0.14 0.65 -0.75 4.49 4.55 2cmtA1 SER 154 HB2 0.02 -0.13 0.17 -0.04 3.95 3.96 2cmtA1 SER 154 HB3 0.02 0.24 -0.15 -0.04 3.93 4.00 2cmtA1 LYS 155 H 0.02 0.19 0.19 -0.55 8.42 8.27 2cmtA1 LYS 155 HA 0.03 0.12 0.42 -0.75 4.32 4.14 2cmtA1 LYS 155 HB2 0.01 -0.03 0.14 -0.04 1.87 1.94 2cmtA1 LYS 155 HB3 0.00 0.04 0.05 -0.04 1.79 1.85 2cmtA1 LYS 155 HG2 0.02 0.05 0.05 -0.04 1.46 1.53 2cmtA1 LYS 155 HG3 0.01 -0.01 0.11 -0.04 1.46 1.53 2cmtA1 LYS 155 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 2cmtA1 LYS 155 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2cmtA1 LYS 155 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 2cmtA1 LYS 155 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2cmtA1 SER 156 H 0.02 0.04 -0.12 -0.55 8.46 7.85 2cmtA1 SER 156 HA 0.01 0.15 0.57 -0.75 4.49 4.47 2cmtA1 SER 156 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 2cmtA1 SER 156 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2cmtA1 GLY 157 H 0.03 0.19 -0.40 -0.55 8.43 7.71 2cmtA1 GLY 157 HA2 0.04 0.11 0.06 -0.51 4.01 3.72 2cmtA1 GLY 157 HA3 0.04 0.14 0.68 -0.51 4.01 4.35 2cmtA1 LYS 158 H 0.02 -0.04 -0.22 -0.55 8.42 7.63 2cmtA1 LYS 158 HA 0.03 0.09 0.44 -0.75 4.32 4.12 2cmtA1 LYS 158 HB2 0.02 -0.02 0.05 -0.04 1.87 1.87 2cmtA1 LYS 158 HB3 0.02 -0.07 0.02 -0.04 1.79 1.72 2cmtA1 LYS 158 HG2 0.02 0.18 -0.24 -0.04 1.46 1.39 2cmtA1 LYS 158 HG3 0.02 0.00 0.04 -0.04 1.46 1.49 2cmtA1 LYS 158 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.61 2cmtA1 LYS 158 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.55 2cmtA1 LYS 158 HE2 0.02 0.09 -0.04 -0.04 2.99 3.01 2cmtA1 LYS 158 HE3 0.02 0.00 -0.00 -0.04 2.99 2.96 2cmtA1 VAL 159 H 0.03 0.14 0.23 -0.55 8.24 8.10 2cmtA1 VAL 159 HA 0.02 0.32 0.84 -0.75 4.13 4.56 2cmtA1 VAL 159 HB 0.04 -0.03 0.13 -0.04 2.12 2.22 2cmtA1 VAL 159 HG13 0.04 -0.04 -0.01 -0.04 0.97 0.92 2cmtA1 VAL 159 HG23 0.03 0.06 -0.16 -0.04 0.95 0.85 2cmtA1 LYS 160 H 0.02 0.66 0.39 -0.55 8.42 8.93 2cmtA1 LYS 160 HA 0.02 0.10 0.55 -0.75 4.32 4.23 2cmtA1 LYS 160 HB2 0.02 -0.02 0.17 -0.04 1.87 1.99 2cmtA1 LYS 160 HB3 0.02 -0.06 0.07 -0.04 1.79 1.78 2cmtA1 LYS 160 HG2 0.02 -0.08 -0.09 -0.04 1.46 1.27 2cmtA1 LYS 160 HG3 0.02 0.15 -0.15 -0.04 1.46 1.44 2cmtA1 LYS 160 HD2 0.01 0.08 -0.01 -0.04 1.69 1.74 2cmtA1 LYS 160 HD3 0.01 -0.08 0.01 -0.04 1.68 1.59 2cmtA1 LYS 160 HE2 0.01 -0.11 -0.03 -0.04 2.99 2.82 2cmtA1 LYS 160 HE3 0.02 0.16 -0.10 -0.04 2.99 3.02 2cmtA1 GLU 161 H 0.02 0.20 0.16 -0.55 8.60 8.43 2cmtA1 GLU 161 HA 0.02 0.21 0.68 -0.75 4.29 4.45 2cmtA1 GLU 161 HB2 0.02 -0.04 -0.03 -0.04 2.09 2.00 2cmtA1 GLU 161 HB3 0.02 -0.04 0.12 -0.04 1.99 2.05 2cmtA1 GLU 161 HG2 0.02 0.14 -0.01 -0.04 2.34 2.45 2cmtA1 GLU 161 HG3 0.02 -0.05 -0.35 -0.04 2.34 1.91 2cmtA1 PRO 162 HA 0.04 0.00 0.44 -0.51 4.44 4.42 2cmtA1 PRO 162 HB2 0.03 0.00 0.08 -0.04 2.28 2.35 2cmtA1 PRO 162 HB3 0.03 0.00 0.05 -0.04 2.02 2.06 2cmtA1 PRO 162 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 2cmtA1 PRO 162 HG3 0.03 0.08 0.07 -0.04 2.03 2.16 2cmtA1 PRO 162 HD2 0.02 0.00 0.24 -0.04 3.68 3.90 2cmtA1 PRO 162 HD3 0.02 0.00 0.20 -0.04 3.65 3.83 2cmtA1 VAL 163 H 0.07 0.25 0.24 -0.55 8.24 8.25 2cmtA1 VAL 163 HA 0.05 0.28 1.01 -0.75 4.13 4.72 2cmtA1 VAL 163 HB 0.13 0.00 0.32 -0.04 2.12 2.53 2cmtA1 VAL 163 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 2cmtA1 VAL 163 HG23 0.02 0.05 0.00 -0.04 0.95 0.98 2cmtA1 ILE 164 H 0.08 0.74 0.28 -0.55 8.25 8.80 2cmtA1 ILE 164 HA 0.09 0.23 0.85 -0.75 4.18 4.59 2cmtA1 ILE 164 HB 0.06 -0.05 0.04 -0.04 1.89 1.91 2cmtA1 ILE 164 HG12 0.05 -0.06 -0.30 -0.04 1.49 1.14 2cmtA1 ILE 164 HG13 0.03 0.05 -0.11 -0.04 1.21 1.14 2cmtA1 ILE 164 HG23 0.03 0.02 -0.37 -0.04 0.93 0.57 2cmtA1 ILE 164 HD13 0.04 0.04 -0.25 -0.04 0.88 0.68 2cmtA1 ILE 165 H 0.05 0.91 0.25 -0.55 8.25 8.90 2cmtA1 ILE 165 HA 0.09 0.16 0.82 -0.75 4.18 4.49 2cmtA1 ILE 165 HB -0.06 0.14 0.28 -0.04 1.89 2.22 2cmtA1 ILE 165 HG12 -0.28 -0.05 -0.07 -0.04 1.49 1.05 2cmtA1 ILE 165 HG13 -0.02 0.00 -0.10 -0.04 1.21 1.05 2cmtA1 ILE 165 HG23 -0.06 -0.05 -0.11 -0.04 0.93 0.67 2cmtA1 ILE 165 HD13 -0.82 -0.02 -0.08 -0.04 0.88 -0.09 2cmtA1 SER 166 H 0.12 0.47 0.24 -0.55 8.46 8.74 2cmtA1 SER 166 HA 0.11 0.00 0.37 -0.75 4.49 4.21 2cmtA1 SER 166 HB2 0.11 0.00 0.01 -0.04 3.95 4.03 2cmtA1 SER 166 HB3 0.09 0.00 0.01 -0.04 3.93 3.99 2cmtA1 ARG 167 H 0.18 0.35 0.04 -0.55 8.46 8.47 2cmtA1 ARG 167 HA 0.03 0.17 0.56 -0.75 4.34 4.34 2cmtA1 ARG 167 HB2 0.14 0.07 -0.21 -0.04 1.90 1.86 2cmtA1 ARG 167 HB3 0.25 -0.12 -0.04 -0.04 1.80 1.85 2cmtA1 ARG 167 HG2 0.14 0.06 -0.03 -0.04 1.67 1.80 2cmtA1 ARG 167 HG3 -0.01 0.07 0.09 -0.04 1.67 1.79 2cmtA1 ARG 167 HD2 0.12 -0.02 -0.07 -0.04 3.22 3.21 2cmtA1 ARG 167 HD3 0.30 -0.06 -0.13 -0.04 3.22 3.29 2cmtA1 CYS 168 H -0.16 0.37 0.22 -0.55 8.50 8.39 2cmtA1 CYS 168 HA -0.75 0.09 0.50 -0.75 4.58 3.67 2cmtA1 CYS 168 HB2 -0.00 0.03 0.29 -0.04 2.97 3.25 2cmtA1 CYS 168 HB3 0.19 -0.05 0.14 -0.04 2.97 3.21 2cmtA1 GLY 169 H -0.94 0.36 0.33 -0.55 8.43 7.64 2cmtA1 GLY 169 HA2 -0.21 0.13 0.05 -0.51 4.01 3.47 2cmtA1 GLY 169 HA3 -0.19 0.09 0.48 -0.51 4.01 3.89 2cmtA1 GLU 170 H 0.04 0.23 0.20 -0.55 8.60 8.52 2cmtA1 GLU 170 HA 0.08 0.16 1.12 -0.75 4.29 4.90 2cmtA1 GLU 170 HB2 -0.01 -0.05 0.03 -0.04 2.09 2.02 2cmtA1 GLU 170 HB3 0.02 -0.01 0.10 -0.04 1.99 2.06 2cmtA1 GLU 170 HG2 0.03 0.15 -0.03 -0.04 2.34 2.45 2cmtA1 GLU 170 HG3 0.03 0.10 0.18 -0.04 2.34 2.61 2cmtA1 LEU 171 H 0.11 0.76 0.37 -0.55 8.37 9.06 2cmtA1 LEU 171 HA 0.06 0.13 0.85 -0.75 4.35 4.64 2cmtA1 LEU 171 HB2 0.05 0.01 -0.04 -0.04 1.64 1.62 2cmtA1 LEU 171 HB3 0.01 0.04 0.01 -0.04 1.64 1.65 2cmtA1 LEU 171 HG 0.26 -0.06 -0.31 -0.04 1.64 1.49 2cmtA1 LEU 171 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.69 2cmtA1 LEU 171 HD23 -0.22 0.03 -0.15 -0.04 0.89 0.50 2cmtA1 ILE 172 H 0.01 0.12 0.04 -0.55 8.25 7.87 2cmtA1 ILE 172 HA 0.01 0.15 0.36 -0.75 4.18 3.95 2cmtA1 ILE 172 HB -0.00 -0.01 0.08 -0.04 1.89 1.91 2cmtA1 ILE 172 HG12 0.00 0.04 0.00 -0.04 1.49 1.50 2cmtA1 ILE 172 HG13 0.00 -0.03 0.02 -0.04 1.21 1.16 2cmtA1 ILE 172 HG23 -0.00 0.01 0.03 -0.04 0.93 0.93 2cmtA1 ILE 172 HD13 -0.01 0.01 0.01 -0.04 0.88 0.85