============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 19 0.840 -16.436 -8.724 -0.801 -99.200 -91.000 TYR 24 0.840 -17.856 -2.461 4.778 -99.200 -91.000 PHE 26 1.000 -20.352 1.640 -5.486 -99.200 -91.000 HIS 28 0.900 -19.116 2.539 5.138 -99.200 -91.000 HIS 29 0.900 -18.220 5.100 8.683 -99.200 -91.000 PHE 34 1.000 -11.401 -0.354 5.272 -99.200 -91.000 TYR 55 0.840 22.674 1.992 4.142 -99.200 -91.000 HIS 60 0.900 20.544 -6.660 7.926 -99.200 -91.000 HIS 61 0.900 14.594 -0.467 7.963 -99.200 -91.000 HIS 62 0.900 16.471 -6.927 13.369 -99.200 -91.000 HIS 63 0.900 16.398 1.470 15.005 -99.200 -91.000 HIS 64 0.900 21.049 -4.062 14.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c0sA13 MET 1 HA 0.06 0.02 0.24 -0.75 4.52 4.09 2c0sA13 MET 1 HB2 0.03 -0.08 0.05 -0.04 2.15 2.11 2c0sA13 MET 1 HB3 0.04 0.01 -0.04 -0.04 2.03 2.00 2c0sA13 MET 1 HG2 0.04 -0.00 0.02 -0.04 2.63 2.65 2c0sA13 MET 1 HG3 0.07 0.02 0.06 -0.04 2.56 2.66 2c0sA13 MET 1 HE3 0.05 0.01 0.03 -0.04 2.10 2.14 2c0sA13 ASN 2 H 0.02 0.24 0.11 -0.55 8.53 8.34 2c0sA13 ASN 2 HA 0.01 0.26 0.92 -0.75 4.76 5.20 2c0sA13 ASN 2 HB2 0.01 -0.03 0.13 -0.04 2.88 2.95 2c0sA13 ASN 2 HB3 0.01 -0.18 0.07 -0.04 2.79 2.65 2c0sA13 ASN 2 HD21 0.01 -0.09 0.09 -0.04 7.03 7.01 2c0sA13 ASN 2 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 2c0sA13 VAL 3 H 0.00 0.34 0.16 -0.55 8.24 8.19 2c0sA13 VAL 3 HA -0.00 0.11 0.52 -0.75 4.13 4.01 2c0sA13 VAL 3 HB -0.01 0.01 0.09 -0.04 2.12 2.18 2c0sA13 VAL 3 HG13 -0.01 0.04 -0.00 -0.04 0.97 0.95 2c0sA13 VAL 3 HG23 -0.00 0.03 0.03 -0.04 0.95 0.97 2c0sA13 THR 4 H 0.00 0.14 -0.12 -0.55 8.28 7.75 2c0sA13 THR 4 HA 0.00 0.14 0.57 -0.75 4.39 4.35 2c0sA13 THR 4 HB 0.00 0.06 0.10 -0.04 4.32 4.44 2c0sA13 THR 4 HG23 0.01 0.01 0.00 -0.04 1.22 1.20 2c0sA13 LYS 5 H 0.00 0.13 -0.28 -0.55 8.42 7.72 2c0sA13 LYS 5 HA 0.00 0.09 0.53 -0.75 4.32 4.19 2c0sA13 LYS 5 HB2 0.01 0.08 0.15 -0.04 1.87 2.06 2c0sA13 LYS 5 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 2c0sA13 LYS 5 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 2c0sA13 LYS 5 HG3 0.00 0.01 0.03 -0.04 1.46 1.47 2c0sA13 LYS 5 HD2 0.00 -0.08 -0.21 -0.04 1.69 1.36 2c0sA13 LYS 5 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 2c0sA13 LYS 5 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 2c0sA13 LYS 5 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2c0sA13 LEU 6 H 0.00 0.34 -0.18 -0.55 8.37 7.99 2c0sA13 LEU 6 HA -0.00 0.06 0.51 -0.75 4.35 4.17 2c0sA13 LEU 6 HB2 -0.00 0.07 0.13 -0.04 1.64 1.79 2c0sA13 LEU 6 HB3 -0.00 0.15 0.24 -0.04 1.64 1.99 2c0sA13 LEU 6 HG -0.00 0.01 -0.12 -0.04 1.64 1.49 2c0sA13 LEU 6 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 2c0sA13 LEU 6 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 2c0sA13 ASN 7 H -0.00 0.65 -0.10 -0.55 8.53 8.54 2c0sA13 ASN 7 HA 0.00 0.01 0.37 -0.75 4.76 4.39 2c0sA13 ASN 7 HB2 -0.00 0.05 0.16 -0.04 2.88 3.05 2c0sA13 ASN 7 HB3 0.00 0.14 0.20 -0.04 2.79 3.09 2c0sA13 ASN 7 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2c0sA13 ASN 7 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 2c0sA13 ASP 8 H -0.00 0.50 -0.25 -0.55 8.40 8.10 2c0sA13 ASP 8 HA -0.00 0.01 0.43 -0.75 4.63 4.32 2c0sA13 ASP 8 HB2 -0.00 0.07 0.15 -0.04 2.71 2.88 2c0sA13 ASP 8 HB3 -0.00 0.15 0.18 -0.04 2.70 2.98 2c0sA13 ARG 9 H -0.00 0.54 -0.24 -0.55 8.46 8.20 2c0sA13 ARG 9 HA -0.01 0.01 0.45 -0.75 4.34 4.03 2c0sA13 ARG 9 HB2 -0.00 0.22 0.21 -0.04 1.90 2.28 2c0sA13 ARG 9 HB3 -0.01 -0.07 0.03 -0.04 1.80 1.71 2c0sA13 ARG 9 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.61 2c0sA13 ARG 9 HG3 -0.00 0.34 0.15 -0.04 1.67 2.11 2c0sA13 ARG 9 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2c0sA13 ARG 9 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.20 2c0sA13 ILE 10 H -0.00 0.55 -0.14 -0.55 8.25 8.11 2c0sA13 ILE 10 HA 0.01 0.01 0.42 -0.75 4.18 3.86 2c0sA13 ILE 10 HB 0.00 0.14 0.17 -0.04 1.89 2.16 2c0sA13 ILE 10 HG12 0.01 -0.08 -0.05 -0.04 1.49 1.33 2c0sA13 ILE 10 HG13 0.00 0.37 0.03 -0.04 1.21 1.58 2c0sA13 ILE 10 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 2c0sA13 ILE 10 HD13 0.00 -0.01 -0.25 -0.04 0.88 0.58 2c0sA13 GLU 11 H 0.00 0.68 -0.12 -0.55 8.60 8.61 2c0sA13 GLU 11 HA 0.01 0.02 0.46 -0.75 4.29 4.02 2c0sA13 GLU 11 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 2c0sA13 GLU 11 HB3 -0.00 0.12 0.17 -0.04 1.99 2.24 2c0sA13 GLU 11 HG2 -0.00 -0.04 -0.04 -0.04 2.34 2.22 2c0sA13 GLU 11 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 2c0sA13 ALA 12 H -0.01 0.56 -0.18 -0.55 8.40 8.23 2c0sA13 ALA 12 HA -0.02 0.01 0.46 -0.75 4.34 4.04 2c0sA13 ALA 12 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 2c0sA13 LYS 13 H -0.01 0.33 -0.54 -0.55 8.42 7.65 2c0sA13 LYS 13 HA -0.03 0.04 0.54 -0.75 4.32 4.12 2c0sA13 LYS 13 HB2 -0.01 0.12 0.12 -0.04 1.87 2.06 2c0sA13 LYS 13 HB3 0.01 0.16 0.20 -0.04 1.79 2.12 2c0sA13 LYS 13 HG2 0.02 -0.03 0.02 -0.04 1.46 1.43 2c0sA13 LYS 13 HG3 0.03 -0.05 -0.03 -0.04 1.46 1.36 2c0sA13 LYS 13 HD2 -0.06 -0.05 0.10 -0.04 1.69 1.64 2c0sA13 LYS 13 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 2c0sA13 LYS 13 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 2c0sA13 LYS 13 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 2c0sA13 LYS 14 H 0.01 0.50 -0.12 -0.55 8.42 8.25 2c0sA13 LYS 14 HA 0.03 0.02 0.48 -0.75 4.32 4.11 2c0sA13 LYS 14 HB2 0.01 0.21 0.26 -0.04 1.87 2.31 2c0sA13 LYS 14 HB3 0.02 -0.05 0.06 -0.04 1.79 1.79 2c0sA13 LYS 14 HG2 0.02 -0.06 0.05 -0.04 1.46 1.43 2c0sA13 LYS 14 HG3 0.02 0.38 0.15 -0.04 1.46 1.96 2c0sA13 LYS 14 HD2 0.01 -0.01 0.08 -0.04 1.69 1.73 2c0sA13 LYS 14 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2c0sA13 LYS 14 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2c0sA13 LYS 14 HE3 0.01 -0.01 -0.16 -0.04 2.99 2.79 2c0sA13 LYS 15 H 0.01 0.53 -0.10 -0.55 8.42 8.31 2c0sA13 LYS 15 HA 0.02 0.02 0.36 -0.75 4.32 3.97 2c0sA13 LYS 15 HB2 -0.02 0.13 0.10 -0.04 1.87 2.05 2c0sA13 LYS 15 HB3 -0.01 -0.03 0.08 -0.04 1.79 1.79 2c0sA13 LYS 15 HG2 -0.00 0.33 0.14 -0.04 1.46 1.89 2c0sA13 LYS 15 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 2c0sA13 LYS 15 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 2c0sA13 LYS 15 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 2c0sA13 LYS 15 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2c0sA13 LYS 15 HE3 0.00 0.03 0.01 -0.04 2.99 3.00 2c0sA13 GLU 16 H -0.00 0.26 -0.60 -0.55 8.60 7.71 2c0sA13 GLU 16 HA 0.01 0.03 0.43 -0.75 4.29 4.00 2c0sA13 GLU 16 HB2 -0.05 0.24 0.22 -0.04 2.09 2.45 2c0sA13 GLU 16 HB3 -0.04 0.14 0.22 -0.04 1.99 2.27 2c0sA13 GLU 16 HG2 -0.10 -0.07 -0.08 -0.04 2.34 2.04 2c0sA13 GLU 16 HG3 -0.07 -0.02 0.06 -0.04 2.34 2.27 2c0sA13 LEU 17 H 0.03 0.63 -0.11 -0.55 8.37 8.36 2c0sA13 LEU 17 HA 0.09 -0.05 0.47 -0.75 4.35 4.11 2c0sA13 LEU 17 HB2 0.06 0.22 0.25 -0.04 1.64 2.13 2c0sA13 LEU 17 HB3 0.08 -0.02 -0.02 -0.04 1.64 1.63 2c0sA13 LEU 17 HG 0.14 0.01 -0.00 -0.04 1.64 1.75 2c0sA13 LEU 17 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.90 2c0sA13 LEU 17 HD23 0.21 -0.00 0.07 -0.04 0.89 1.13 2c0sA13 ILE 18 H 0.05 0.53 -0.23 -0.55 8.25 8.04 2c0sA13 ILE 18 HA 0.04 0.01 0.48 -0.75 4.18 3.96 2c0sA13 ILE 18 HB 0.06 0.12 0.16 -0.04 1.89 2.19 2c0sA13 ILE 18 HG12 0.05 -0.05 0.02 -0.04 1.49 1.47 2c0sA13 ILE 18 HG13 0.04 0.37 0.05 -0.04 1.21 1.64 2c0sA13 ILE 18 HG23 0.06 -0.01 -0.07 -0.04 0.93 0.86 2c0sA13 ILE 18 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2c0sA13 TYR 19 H 0.12 0.54 -0.15 -0.55 8.29 8.24 2c0sA13 TYR 19 HA -0.07 0.03 0.38 -0.75 4.56 4.14 2c0sA13 TYR 19 HB2 -0.06 0.03 0.15 -0.04 3.06 3.14 2c0sA13 TYR 19 HB3 -0.08 0.11 0.25 -0.04 2.98 3.22 2c0sA13 TYR 19 HD2 -0.10 0.01 -0.02 -0.04 7.15 7.01 2c0sA13 TYR 19 HE2 -0.10 -0.01 -0.03 -0.04 6.85 6.68 2c0sA13 LEU 20 H 0.04 0.80 0.02 -0.55 8.37 8.67 2c0sA13 LEU 20 HA -0.47 0.02 0.34 -0.75 4.35 3.48 2c0sA13 LEU 20 HB2 0.10 0.04 0.11 -0.04 1.64 1.84 2c0sA13 LEU 20 HB3 0.16 -0.09 0.02 -0.04 1.64 1.69 2c0sA13 LEU 20 HG 0.06 0.20 0.09 -0.04 1.64 1.96 2c0sA13 LEU 20 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 2c0sA13 LEU 20 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 2c0sA13 VAL 21 H -0.08 0.63 -0.26 -0.55 8.24 7.97 2c0sA13 VAL 21 HA -0.14 0.01 0.41 -0.75 4.13 3.66 2c0sA13 VAL 21 HB -0.01 0.14 0.17 -0.04 2.12 2.37 2c0sA13 VAL 21 HG13 -0.09 0.05 0.05 -0.04 0.97 0.94 2c0sA13 VAL 21 HG23 -0.09 -0.04 0.01 -0.04 0.95 0.78 2c0sA13 GLU 22 H -0.30 0.43 -0.24 -0.55 8.60 7.94 2c0sA13 GLU 22 HA -0.66 0.01 0.44 -0.75 4.29 3.32 2c0sA13 GLU 22 HB2 -0.25 0.14 0.14 -0.04 2.09 2.07 2c0sA13 GLU 22 HB3 -0.15 -0.05 0.05 -0.04 1.99 1.80 2c0sA13 GLU 22 HG2 0.03 -0.09 0.02 -0.04 2.34 2.26 2c0sA13 GLU 22 HG3 -0.09 0.36 0.15 -0.04 2.34 2.72 2c0sA13 LYS 23 H -0.47 0.36 -0.21 -0.55 8.42 7.55 2c0sA13 LYS 23 HA -0.32 0.07 0.46 -0.75 4.32 3.79 2c0sA13 LYS 23 HB2 -0.76 -0.03 0.08 -0.04 1.87 1.12 2c0sA13 LYS 23 HB3 -0.48 -0.05 0.02 -0.04 1.79 1.24 2c0sA13 LYS 23 HG2 -1.01 0.37 0.06 -0.04 1.46 0.84 2c0sA13 LYS 23 HG3 -1.23 -0.08 -0.05 -0.04 1.46 0.05 2c0sA13 LYS 23 HD2 -0.35 0.03 -0.10 -0.04 1.69 1.22 2c0sA13 LYS 23 HD3 -0.52 -0.03 -0.03 -0.04 1.68 1.06 2c0sA13 LYS 23 HE2 -0.20 -0.03 -0.01 -0.04 2.99 2.71 2c0sA13 LYS 23 HE3 -0.23 0.02 0.02 -0.04 2.99 2.75 2c0sA13 TYR 24 H -0.39 0.63 -0.00 -0.55 8.29 7.97 2c0sA13 TYR 24 HA -0.29 0.09 0.72 -0.75 4.56 4.32 2c0sA13 TYR 24 HB2 -0.42 0.09 0.14 -0.04 3.06 2.82 2c0sA13 TYR 24 HB3 -1.22 -0.12 0.02 -0.04 2.98 1.62 2c0sA13 TYR 24 HD2 -0.16 0.02 -0.03 -0.04 7.15 6.94 2c0sA13 TYR 24 HE2 0.09 -0.01 -0.03 -0.04 6.85 6.85 2c0sA13 GLY 25 H -0.24 0.34 -0.09 -0.55 8.43 7.89 2c0sA13 GLY 25 HA2 -0.02 0.17 0.73 -0.51 4.01 4.38 2c0sA13 GLY 25 HA3 -0.15 0.01 0.30 -0.51 4.01 3.65 2c0sA13 PHE 26 H 0.09 0.13 0.11 -0.55 8.34 8.12 2c0sA13 PHE 26 HA 0.03 -0.01 0.57 -0.75 4.62 4.46 2c0sA13 PHE 26 HB2 0.01 0.02 0.14 -0.04 3.15 3.28 2c0sA13 PHE 26 HB3 0.02 -0.03 0.02 -0.04 3.06 3.03 2c0sA13 PHE 26 HD2 0.01 -0.02 0.03 -0.04 7.28 7.26 2c0sA13 PHE 26 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 2c0sA13 PHE 26 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 2c0sA13 THR 27 H 0.15 0.06 0.16 -0.55 8.28 8.09 2c0sA13 THR 27 HA 0.08 -0.07 0.39 -0.75 4.39 4.03 2c0sA13 THR 27 HB 0.08 0.22 0.36 -0.04 4.32 4.94 2c0sA13 THR 27 HG23 0.04 -0.02 -0.02 -0.04 1.22 1.18 2c0sA13 HIS 28 H 0.08 0.11 0.13 -0.55 8.41 8.19 2c0sA13 HIS 28 HA -0.06 0.26 0.75 -0.75 4.63 4.82 2c0sA13 HIS 28 HB2 -0.06 0.32 -0.30 -0.04 3.26 3.19 2c0sA13 HIS 28 HB3 -0.09 -0.11 0.04 -0.04 3.20 2.99 2c0sA13 HIS 28 HD2 -0.10 0.17 -0.03 -0.04 6.97 6.97 2c0sA13 HIS 28 HE1 -0.77 0.03 0.03 -0.04 7.75 7.00 2c0sA13 HIS 29 H -0.62 0.28 0.11 -0.55 8.41 7.64 2c0sA13 HIS 29 HA -0.16 0.09 0.28 -0.75 4.63 4.09 2c0sA13 HIS 29 HB2 -0.18 0.04 0.06 -0.04 3.26 3.15 2c0sA13 HIS 29 HB3 -0.21 0.07 0.11 -0.04 3.20 3.13 2c0sA13 HIS 29 HD2 -0.21 0.01 -0.12 -0.04 6.97 6.61 2c0sA13 HIS 29 HE1 -0.21 0.07 0.03 -0.04 7.75 7.60 2c0sA13 LYS 30 H -0.71 0.13 -0.17 -0.55 8.42 7.12 2c0sA13 LYS 30 HA -0.40 0.12 0.43 -0.75 4.32 3.71 2c0sA13 LYS 30 HB2 -0.31 0.03 0.05 -0.04 1.87 1.61 2c0sA13 LYS 30 HB3 -0.60 0.04 0.03 -0.04 1.79 1.22 2c0sA13 LYS 30 HG2 -0.12 0.03 0.01 -0.04 1.46 1.34 2c0sA13 LYS 30 HG3 -0.54 -0.04 0.05 -0.04 1.46 0.88 2c0sA13 LYS 30 HD2 -0.49 0.04 0.01 -0.04 1.69 1.20 2c0sA13 LYS 30 HD3 -0.08 0.02 0.00 -0.04 1.68 1.58 2c0sA13 LYS 30 HE2 -0.03 0.04 0.00 -0.04 2.99 2.96 2c0sA13 LYS 30 HE3 0.04 -0.00 0.00 -0.04 2.99 2.99 2c0sA13 VAL 31 H -0.05 0.16 -0.21 -0.55 8.24 7.60 2c0sA13 VAL 31 HA 0.04 0.08 0.37 -0.75 4.13 3.87 2c0sA13 VAL 31 HB 0.13 0.02 0.09 -0.04 2.12 2.32 2c0sA13 VAL 31 HG13 0.19 0.01 -0.07 -0.04 0.97 1.07 2c0sA13 VAL 31 HG23 0.06 0.06 0.10 -0.04 0.95 1.13 2c0sA13 ILE 32 H -0.08 0.44 -0.21 -0.55 8.25 7.85 2c0sA13 ILE 32 HA 0.00 0.04 0.44 -0.75 4.18 3.91 2c0sA13 ILE 32 HB -0.05 0.17 0.12 -0.04 1.89 2.08 2c0sA13 ILE 32 HG12 0.01 -0.02 0.02 -0.04 1.49 1.45 2c0sA13 ILE 32 HG13 -0.01 0.18 0.04 -0.04 1.21 1.37 2c0sA13 ILE 32 HG23 -0.01 -0.00 -0.06 -0.04 0.93 0.82 2c0sA13 ILE 32 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.71 2c0sA13 SER 33 H -0.20 0.38 -0.20 -0.55 8.46 7.90 2c0sA13 SER 33 HA -0.05 0.04 0.43 -0.75 4.49 4.15 2c0sA13 SER 33 HB2 -0.39 0.15 0.20 -0.04 3.95 3.86 2c0sA13 SER 33 HB3 -0.08 -0.03 0.08 -0.04 3.93 3.86 2c0sA13 PHE 34 H -0.35 0.51 -0.12 -0.55 8.34 7.83 2c0sA13 PHE 34 HA 0.03 0.03 0.43 -0.75 4.62 4.36 2c0sA13 PHE 34 HB2 0.05 0.09 0.14 -0.04 3.15 3.39 2c0sA13 PHE 34 HB3 0.04 -0.02 0.06 -0.04 3.06 3.09 2c0sA13 PHE 34 HD2 0.06 -0.04 -0.06 -0.04 7.28 7.20 2c0sA13 PHE 34 HE2 0.11 -0.01 -0.07 -0.04 7.38 7.37 2c0sA13 PHE 34 HZ 0.04 -0.00 -0.04 -0.04 7.32 7.28 2c0sA13 SER 35 H 0.10 0.59 -0.18 -0.55 8.46 8.43 2c0sA13 SER 35 HA 0.09 0.01 0.47 -0.75 4.49 4.31 2c0sA13 SER 35 HB2 0.08 0.05 0.14 -0.04 3.95 4.17 2c0sA13 SER 35 HB3 0.04 0.14 0.21 -0.04 3.93 4.28 2c0sA13 GLN 36 H 0.04 0.56 -0.13 -0.55 8.47 8.40 2c0sA13 GLN 36 HA 0.03 0.02 0.42 -0.75 4.36 4.07 2c0sA13 GLN 36 HB2 0.02 0.13 0.18 -0.04 2.15 2.44 2c0sA13 GLN 36 HB3 0.02 -0.04 0.06 -0.04 2.02 2.02 2c0sA13 GLN 36 HG2 0.01 -0.05 0.04 -0.04 2.40 2.36 2c0sA13 GLN 36 HG3 0.01 0.20 0.11 -0.04 2.39 2.67 2c0sA13 GLN 36 HE21 -0.00 -0.00 -0.05 -0.04 6.97 6.88 2c0sA13 GLN 36 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 2c0sA13 GLU 37 H 0.08 0.42 -0.31 -0.55 8.60 8.25 2c0sA13 GLU 37 HA 0.04 0.04 0.56 -0.75 4.29 4.18 2c0sA13 GLU 37 HB2 0.12 0.15 0.22 -0.04 2.09 2.54 2c0sA13 GLU 37 HB3 0.07 -0.04 0.02 -0.04 1.99 2.00 2c0sA13 GLU 37 HG2 0.07 0.07 0.05 -0.04 2.34 2.49 2c0sA13 GLU 37 HG3 0.11 -0.02 0.02 -0.04 2.34 2.41 2c0sA13 LEU 38 H 0.08 0.66 -0.01 -0.55 8.37 8.56 2c0sA13 LEU 38 HA 0.03 -0.01 0.40 -0.75 4.35 4.02 2c0sA13 LEU 38 HB2 0.06 0.08 0.13 -0.04 1.64 1.88 2c0sA13 LEU 38 HB3 0.05 0.12 0.20 -0.04 1.64 1.96 2c0sA13 LEU 38 HG 0.03 -0.02 0.05 -0.04 1.64 1.66 2c0sA13 LEU 38 HD13 0.04 0.00 -0.12 -0.04 0.93 0.81 2c0sA13 LEU 38 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 2c0sA13 ASP 39 H 0.04 0.67 -0.21 -0.55 8.40 8.35 2c0sA13 ASP 39 HA 0.02 -0.00 0.36 -0.75 4.63 4.25 2c0sA13 ASP 39 HB2 0.03 0.06 0.10 -0.04 2.71 2.86 2c0sA13 ASP 39 HB3 0.02 0.14 0.16 -0.04 2.70 2.98 2c0sA13 ARG 40 H 0.02 0.46 -0.28 -0.55 8.46 8.11 2c0sA13 ARG 40 HA 0.01 0.02 0.45 -0.75 4.34 4.07 2c0sA13 ARG 40 HB2 0.02 0.08 0.17 -0.04 1.90 2.13 2c0sA13 ARG 40 HB3 0.02 0.11 0.23 -0.04 1.80 2.11 2c0sA13 ARG 40 HG2 0.01 -0.03 -0.13 -0.04 1.67 1.47 2c0sA13 ARG 40 HG3 0.01 -0.04 0.06 -0.04 1.67 1.66 2c0sA13 ARG 40 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.15 2c0sA13 ARG 40 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 2c0sA13 LEU 41 H 0.02 0.68 -0.04 -0.55 8.37 8.48 2c0sA13 LEU 41 HA 0.00 0.03 0.53 -0.75 4.35 4.16 2c0sA13 LEU 41 HB2 0.01 0.11 0.15 -0.04 1.64 1.87 2c0sA13 LEU 41 HB3 0.01 -0.04 0.01 -0.04 1.64 1.57 2c0sA13 LEU 41 HG 0.00 -0.04 0.04 -0.04 1.64 1.60 2c0sA13 LEU 41 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 2c0sA13 LEU 41 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.82 2c0sA13 LEU 42 H 0.01 0.70 -0.13 -0.55 8.37 8.40 2c0sA13 LEU 42 HA 0.01 -0.01 0.47 -0.75 4.35 4.06 2c0sA13 LEU 42 HB2 0.01 0.04 0.11 -0.04 1.64 1.77 2c0sA13 LEU 42 HB3 0.01 0.17 0.19 -0.04 1.64 1.98 2c0sA13 LEU 42 HG 0.01 -0.03 -0.19 -0.04 1.64 1.38 2c0sA13 LEU 42 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 2c0sA13 LEU 42 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 2c0sA13 ASN 43 H 0.01 0.52 -0.26 -0.55 8.53 8.26 2c0sA13 ASN 43 HA 0.00 0.00 0.41 -0.75 4.76 4.42 2c0sA13 ASN 43 HB2 0.00 0.13 0.18 -0.04 2.88 3.15 2c0sA13 ASN 43 HB3 0.00 0.19 0.18 -0.04 2.79 3.12 2c0sA13 ASN 43 HD21 -0.00 -0.02 -0.00 -0.04 7.03 6.96 2c0sA13 ASN 43 HD22 -0.00 0.04 0.00 -0.04 7.74 7.74 2c0sA13 LEU 44 H -0.00 0.41 -0.36 -0.55 8.37 7.88 2c0sA13 LEU 44 HA -0.01 -0.04 0.42 -0.75 4.35 3.97 2c0sA13 LEU 44 HB2 -0.01 0.36 0.23 -0.04 1.64 2.18 2c0sA13 LEU 44 HB3 -0.02 -0.08 0.03 -0.04 1.64 1.54 2c0sA13 LEU 44 HG -0.00 0.26 0.10 -0.04 1.64 1.95 2c0sA13 LEU 44 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2c0sA13 LEU 44 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.82 2c0sA13 LEU 45 H -0.00 0.44 -0.25 -0.55 8.37 8.01 2c0sA13 LEU 45 HA -0.01 -0.02 0.38 -0.75 4.35 3.95 2c0sA13 LEU 45 HB2 -0.00 0.20 0.13 -0.04 1.64 1.93 2c0sA13 LEU 45 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.59 2c0sA13 LEU 45 HG -0.00 0.15 0.10 -0.04 1.64 1.85 2c0sA13 LEU 45 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 2c0sA13 LEU 45 HD23 -0.00 -0.04 0.03 -0.04 0.89 0.83 2c0sA13 ILE 46 H -0.00 0.32 -0.30 -0.55 8.25 7.72 2c0sA13 ILE 46 HA -0.01 0.06 0.51 -0.75 4.18 4.00 2c0sA13 ILE 46 HB -0.00 0.12 0.20 -0.04 1.89 2.17 2c0sA13 ILE 46 HG12 -0.00 -0.03 0.01 -0.04 1.49 1.43 2c0sA13 ILE 46 HG13 -0.00 0.19 0.11 -0.04 1.21 1.47 2c0sA13 ILE 46 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2c0sA13 ILE 46 HD13 0.00 -0.02 -0.02 -0.04 0.88 0.80 2c0sA13 GLU 47 H -0.01 0.84 0.11 -0.55 8.60 8.99 2c0sA13 GLU 47 HA -0.01 0.02 0.31 -0.75 4.29 3.85 2c0sA13 GLU 47 HB2 -0.01 0.06 0.07 -0.04 2.09 2.17 2c0sA13 GLU 47 HB3 -0.02 0.01 0.19 -0.04 1.99 2.12 2c0sA13 GLU 47 HG2 -0.02 -0.04 -0.22 -0.04 2.34 2.02 2c0sA13 GLU 47 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 2c0sA13 LEU 48 H -0.02 0.74 -0.02 -0.55 8.37 8.52 2c0sA13 LEU 48 HA -0.03 -0.06 0.39 -0.75 4.35 3.89 2c0sA13 LEU 48 HB2 -0.02 0.21 0.14 -0.04 1.64 1.93 2c0sA13 LEU 48 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 2c0sA13 LEU 48 HG -0.04 -0.00 -0.03 -0.04 1.64 1.53 2c0sA13 LEU 48 HD13 -0.06 -0.03 -0.01 -0.04 0.93 0.79 2c0sA13 LEU 48 HD23 -0.04 0.01 0.04 -0.04 0.89 0.86 2c0sA13 LYS 49 H -0.02 0.35 -0.34 -0.55 8.42 7.86 2c0sA13 LYS 49 HA -0.02 0.02 0.44 -0.75 4.32 4.01 2c0sA13 LYS 49 HB2 -0.01 0.13 0.15 -0.04 1.87 2.10 2c0sA13 LYS 49 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.74 2c0sA13 LYS 49 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.38 2c0sA13 LYS 49 HG3 -0.01 0.18 0.13 -0.04 1.46 1.71 2c0sA13 LYS 49 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2c0sA13 LYS 49 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.58 2c0sA13 LYS 49 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 2c0sA13 LYS 49 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.88 2c0sA13 THR 50 H -0.02 0.45 -0.20 -0.55 8.28 7.97 2c0sA13 THR 50 HA -0.01 0.03 0.44 -0.75 4.39 4.10 2c0sA13 THR 50 HB -0.01 0.07 0.15 -0.04 4.32 4.49 2c0sA13 THR 50 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 2c0sA13 LYS 51 H -0.02 0.44 -0.14 -0.55 8.42 8.14 2c0sA13 LYS 51 HA -0.03 0.17 0.77 -0.75 4.32 4.48 2c0sA13 LYS 51 HB2 -0.04 -0.14 0.09 -0.04 1.87 1.74 2c0sA13 LYS 51 HB3 -0.02 0.02 0.07 -0.04 1.79 1.81 2c0sA13 LYS 51 HG2 -0.03 0.40 0.16 -0.04 1.46 1.95 2c0sA13 LYS 51 HG3 -0.04 -0.10 0.20 -0.04 1.46 1.47 2c0sA13 LYS 51 HD2 -0.04 -0.04 -0.06 -0.04 1.69 1.52 2c0sA13 LYS 51 HD3 -0.03 -0.08 0.00 -0.04 1.68 1.53 2c0sA13 LYS 51 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2c0sA13 LYS 51 HE3 -0.02 0.08 -0.07 -0.04 2.99 2.94 2c0sA13 LYS 52 H -0.04 0.59 0.18 -0.55 8.42 8.60 2c0sA13 LYS 52 HA -0.05 -0.05 0.37 -0.75 4.32 3.83 2c0sA13 LYS 52 HB2 -0.04 -0.08 0.17 -0.04 1.87 1.89 2c0sA13 LYS 52 HB3 -0.03 0.06 0.11 -0.04 1.79 1.89 2c0sA13 LYS 52 HG2 -0.03 0.19 -0.46 -0.04 1.46 1.12 2c0sA13 LYS 52 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.30 2c0sA13 LYS 52 HD2 -0.02 -0.09 0.01 -0.04 1.69 1.54 2c0sA13 LYS 52 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 2c0sA13 LYS 52 HE2 -0.02 0.10 -0.02 -0.04 2.99 3.01 2c0sA13 LYS 52 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.86 2c0sA13 LYS 53 H -0.07 0.17 -1.25 -0.55 8.42 6.72 2c0sA13 LYS 53 HA -0.15 0.14 0.56 -0.75 4.32 4.12 2c0sA13 LYS 53 HB2 -0.10 -0.05 0.08 -0.04 1.87 1.76 2c0sA13 LYS 53 HB3 -0.07 0.14 0.10 -0.04 1.79 1.92 2c0sA13 LYS 53 HG2 -0.05 0.00 -0.05 -0.04 1.46 1.32 2c0sA13 LYS 53 HG3 -0.07 -0.08 -0.18 -0.04 1.46 1.08 2c0sA13 LYS 53 HD2 -0.03 0.09 0.06 -0.04 1.69 1.77 2c0sA13 LYS 53 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.59 2c0sA13 LYS 53 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 2c0sA13 LYS 53 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 2c0sA13 ARG 54 H -0.11 -0.00 -0.26 -0.55 8.46 7.54 2c0sA13 ARG 54 HA -0.18 0.21 0.77 -0.75 4.34 4.39 2c0sA13 ARG 54 HB2 -0.06 0.01 0.07 -0.04 1.90 1.88 2c0sA13 ARG 54 HB3 -0.02 -0.11 -0.03 -0.04 1.80 1.60 2c0sA13 ARG 54 HG2 -0.03 0.04 -0.04 -0.04 1.67 1.60 2c0sA13 ARG 54 HG3 -0.01 0.03 -0.00 -0.04 1.67 1.65 2c0sA13 ARG 54 HD2 0.10 -0.04 0.02 -0.04 3.22 3.27 2c0sA13 ARG 54 HD3 0.07 0.04 0.08 -0.04 3.22 3.37 2c0sA13 TYR 55 H 0.11 0.21 0.12 -0.55 8.29 8.18 2c0sA13 TYR 55 HA 0.01 0.12 0.23 -0.75 4.56 4.17 2c0sA13 TYR 55 HB2 0.02 0.02 0.07 -0.04 3.06 3.13 2c0sA13 TYR 55 HB3 -0.03 0.02 0.14 -0.04 2.98 3.06 2c0sA13 TYR 55 HD2 0.01 -0.04 0.05 -0.04 7.15 7.12 2c0sA13 TYR 55 HE2 0.00 0.00 0.02 -0.04 6.85 6.84 2c0sA13 SER 56 H 0.04 0.00 -0.85 -0.55 8.46 7.10 2c0sA13 SER 56 HA 0.11 0.15 0.28 -0.75 4.49 4.27 2c0sA13 SER 56 HB2 -0.18 0.07 -0.07 -0.04 3.95 3.72 2c0sA13 SER 56 HB3 -0.36 -0.01 -0.04 -0.04 3.93 3.48 2c0sA13 LEU 57 H -0.02 0.17 -0.12 -0.55 8.37 7.86 2c0sA13 LEU 57 HA 0.00 0.14 0.75 -0.75 4.35 4.49 2c0sA13 LEU 57 HB2 -0.03 0.10 0.07 -0.04 1.64 1.74 2c0sA13 LEU 57 HB3 -0.01 0.01 0.03 -0.04 1.64 1.62 2c0sA13 LEU 57 HG -0.04 -0.10 -0.01 -0.04 1.64 1.46 2c0sA13 LEU 57 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2c0sA13 LEU 57 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.75 2c0sA13 LEU 58 H 0.00 -0.04 -0.19 -0.55 8.37 7.60 2c0sA13 LEU 58 HA 0.02 0.07 0.39 -0.75 4.35 4.07 2c0sA13 LEU 58 HB2 0.07 -0.15 0.11 -0.04 1.64 1.62 2c0sA13 LEU 58 HB3 0.05 -0.02 0.01 -0.04 1.64 1.64 2c0sA13 LEU 58 HG -0.09 0.07 -0.00 -0.04 1.64 1.58 2c0sA13 LEU 58 HD13 -0.27 -0.02 -0.15 -0.04 0.93 0.45 2c0sA13 LEU 58 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 2c0sA13 GLU 59 H 0.11 0.27 -0.04 -0.55 8.60 8.39 2c0sA13 GLU 59 HA 0.08 0.13 0.51 -0.75 4.29 4.26 2c0sA13 GLU 59 HB2 0.00 0.18 0.12 -0.04 2.09 2.35 2c0sA13 GLU 59 HB3 -0.06 -0.13 0.20 -0.04 1.99 1.96 2c0sA13 GLU 59 HG2 0.28 -0.10 0.01 -0.04 2.34 2.49 2c0sA13 GLU 59 HG3 0.09 -0.01 0.03 -0.04 2.34 2.41 2c0sA13 HIS 60 H -0.01 0.04 0.15 -0.55 8.41 8.04 2c0sA13 HIS 60 HA 0.08 0.21 0.76 -0.75 4.63 4.93 2c0sA13 HIS 60 HB2 0.06 0.01 0.00 -0.04 3.26 3.30 2c0sA13 HIS 60 HB3 0.04 0.02 0.08 -0.04 3.20 3.30 2c0sA13 HIS 60 HD2 0.04 -0.03 -0.25 -0.04 6.97 6.69 2c0sA13 HIS 60 HE1 0.01 0.00 0.02 -0.04 7.75 7.74 2c0sA13 HIS 61 H 0.23 0.22 0.08 -0.55 8.41 8.39 2c0sA13 HIS 61 HA 0.01 0.18 0.98 -0.75 4.63 5.05 2c0sA13 HIS 61 HB2 0.04 0.07 -0.01 -0.04 3.26 3.32 2c0sA13 HIS 61 HB3 0.05 0.03 0.20 -0.04 3.20 3.44 2c0sA13 HIS 61 HD2 0.01 0.02 -0.05 -0.04 6.97 6.90 2c0sA13 HIS 61 HE1 0.05 -0.02 -0.07 -0.04 7.75 7.66 2c0sA13 HIS 62 H -0.08 0.33 -0.13 -0.55 8.41 7.99 2c0sA13 HIS 62 HA -0.09 0.15 0.81 -0.75 4.63 4.74 2c0sA13 HIS 62 HB2 0.10 0.01 -0.20 -0.04 3.26 3.13 2c0sA13 HIS 62 HB3 0.03 -0.01 0.02 -0.04 3.20 3.20 2c0sA13 HIS 62 HD2 -0.40 -0.06 -0.48 -0.04 6.97 5.99 2c0sA13 HIS 62 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.68 2c0sA13 HIS 63 H -0.27 0.18 0.04 -0.55 8.41 7.81 2c0sA13 HIS 63 HA -0.26 0.12 0.67 -0.75 4.63 4.41 2c0sA13 HIS 63 HB2 -0.24 0.00 0.04 -0.04 3.26 3.02 2c0sA13 HIS 63 HB3 -0.16 0.01 0.07 -0.04 3.20 3.08 2c0sA13 HIS 63 HD2 -0.07 -0.01 -0.00 -0.04 6.97 6.85 2c0sA13 HIS 63 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 2c0sA13 HIS 64 H -0.48 0.20 0.08 -0.55 8.41 7.67 2c0sA13 HIS 64 HA 0.03 0.24 0.62 -0.75 4.63 4.76 2c0sA13 HIS 64 HB2 -0.14 -0.00 0.10 -0.04 3.26 3.18 2c0sA13 HIS 64 HB3 -0.03 0.02 0.06 -0.04 3.20 3.20 2c0sA13 HIS 64 HD2 0.11 0.01 -0.09 -0.04 6.97 6.95 2c0sA13 HIS 64 HE1 0.04 -0.01 0.00 -0.04 7.75 7.74