============================================================================= 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 -16.755 -8.197 0.487 -99.200 -91.000 TYR 24 0.840 -19.402 -2.555 4.449 -99.200 -91.000 PHE 26 1.000 -17.802 4.315 -5.032 -99.200 -91.000 HIS 28 0.900 -18.132 1.149 5.885 -99.200 -91.000 HIS 29 0.900 -17.663 7.545 8.317 -99.200 -91.000 PHE 34 1.000 -9.948 -0.831 5.173 -99.200 -91.000 TYR 55 0.840 17.428 -1.931 1.173 -99.200 -91.000 HIS 60 0.900 28.315 -7.458 -6.671 -99.200 -91.000 HIS 61 0.900 25.651 -2.601 -0.773 -99.200 -91.000 HIS 62 0.900 27.525 -8.483 1.503 -99.200 -91.000 HIS 63 0.900 31.750 -5.779 -5.098 -99.200 -91.000 HIS 64 0.900 39.476 -8.480 -3.078 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c0sA8 MET 1 HA 0.05 -0.00 0.18 -0.75 4.52 3.99 2c0sA8 MET 1 HB2 0.03 0.03 0.05 -0.04 2.15 2.23 2c0sA8 MET 1 HB3 0.04 -0.11 0.08 -0.04 2.03 1.99 2c0sA8 MET 1 HG2 0.05 0.02 -0.03 -0.04 2.63 2.62 2c0sA8 MET 1 HG3 0.12 -0.04 -0.21 -0.04 2.56 2.39 2c0sA8 MET 1 HE3 0.14 -0.00 -0.01 -0.04 2.10 2.18 2c0sA8 ASN 2 H 0.04 0.14 0.09 -0.55 8.53 8.26 2c0sA8 ASN 2 HA 0.09 0.05 0.49 -0.75 4.76 4.63 2c0sA8 ASN 2 HB2 0.04 0.03 0.14 -0.04 2.88 3.04 2c0sA8 ASN 2 HB3 0.05 -0.07 0.08 -0.04 2.79 2.80 2c0sA8 ASN 2 HD21 0.04 -0.02 0.04 -0.04 7.03 7.05 2c0sA8 ASN 2 HD22 0.04 0.05 0.03 -0.04 7.74 7.82 2c0sA8 VAL 3 H 0.05 0.18 0.21 -0.55 8.24 8.13 2c0sA8 VAL 3 HA 0.03 0.14 0.25 -0.75 4.13 3.79 2c0sA8 VAL 3 HB 0.01 0.01 0.11 -0.04 2.12 2.21 2c0sA8 VAL 3 HG13 0.01 0.03 0.10 -0.04 0.97 1.08 2c0sA8 VAL 3 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 2c0sA8 THR 4 H 0.03 0.09 -0.31 -0.55 8.28 7.53 2c0sA8 THR 4 HA 0.01 0.07 0.35 -0.75 4.39 4.07 2c0sA8 THR 4 HB 0.02 0.02 0.08 -0.04 4.32 4.40 2c0sA8 THR 4 HG23 0.02 0.01 -0.04 -0.04 1.22 1.16 2c0sA8 LYS 5 H 0.02 0.44 -0.21 -0.55 8.42 8.12 2c0sA8 LYS 5 HA 0.01 0.07 0.52 -0.75 4.32 4.16 2c0sA8 LYS 5 HB2 0.02 0.21 0.04 -0.04 1.87 2.09 2c0sA8 LYS 5 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 2c0sA8 LYS 5 HG2 0.01 -0.09 -0.02 -0.04 1.46 1.32 2c0sA8 LYS 5 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 2c0sA8 LYS 5 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2c0sA8 LYS 5 HD3 0.01 -0.02 -0.06 -0.04 1.68 1.56 2c0sA8 LYS 5 HE2 0.01 -0.03 -0.04 -0.04 2.99 2.89 2c0sA8 LYS 5 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 2c0sA8 LEU 6 H 0.02 0.22 -0.30 -0.55 8.37 7.76 2c0sA8 LEU 6 HA 0.02 0.10 0.53 -0.75 4.35 4.24 2c0sA8 LEU 6 HB2 0.02 0.09 0.00 -0.04 1.64 1.71 2c0sA8 LEU 6 HB3 0.02 0.03 0.16 -0.04 1.64 1.81 2c0sA8 LEU 6 HG 0.02 0.01 -0.08 -0.04 1.64 1.54 2c0sA8 LEU 6 HD13 0.02 -0.00 0.04 -0.04 0.93 0.94 2c0sA8 LEU 6 HD23 0.02 0.00 -0.04 -0.04 0.89 0.82 2c0sA8 ASN 7 H 0.01 0.79 0.06 -0.55 8.53 8.85 2c0sA8 ASN 7 HA 0.01 0.03 0.36 -0.75 4.76 4.41 2c0sA8 ASN 7 HB2 0.01 0.08 0.13 -0.04 2.88 3.06 2c0sA8 ASN 7 HB3 0.01 -0.02 -0.02 -0.04 2.79 2.72 2c0sA8 ASN 7 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2c0sA8 ASN 7 HD22 0.01 0.25 -0.13 -0.04 7.74 7.82 2c0sA8 ASP 8 H 0.01 0.46 -0.25 -0.55 8.40 8.07 2c0sA8 ASP 8 HA 0.00 0.00 0.41 -0.75 4.63 4.29 2c0sA8 ASP 8 HB2 0.00 0.06 0.15 -0.04 2.71 2.89 2c0sA8 ASP 8 HB3 0.00 0.10 0.17 -0.04 2.70 2.93 2c0sA8 ARG 9 H 0.01 0.44 -0.33 -0.55 8.46 8.02 2c0sA8 ARG 9 HA -0.01 0.02 0.45 -0.75 4.34 4.05 2c0sA8 ARG 9 HB2 0.01 0.18 0.18 -0.04 1.90 2.23 2c0sA8 ARG 9 HB3 0.01 -0.05 0.03 -0.04 1.80 1.74 2c0sA8 ARG 9 HG2 -0.00 -0.06 0.04 -0.04 1.67 1.60 2c0sA8 ARG 9 HG3 0.00 0.08 0.07 -0.04 1.67 1.78 2c0sA8 ARG 9 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2c0sA8 ARG 9 HD3 0.01 -0.03 0.00 -0.04 3.22 3.15 2c0sA8 ILE 10 H 0.01 0.43 -0.25 -0.55 8.25 7.89 2c0sA8 ILE 10 HA 0.02 0.03 0.51 -0.75 4.18 3.98 2c0sA8 ILE 10 HB 0.01 0.13 0.16 -0.04 1.89 2.15 2c0sA8 ILE 10 HG12 0.02 -0.08 -0.04 -0.04 1.49 1.35 2c0sA8 ILE 10 HG13 0.01 0.38 0.05 -0.04 1.21 1.61 2c0sA8 ILE 10 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.86 2c0sA8 ILE 10 HD13 0.01 -0.00 -0.18 -0.04 0.88 0.67 2c0sA8 GLU 11 H 0.01 0.63 -0.07 -0.55 8.60 8.62 2c0sA8 GLU 11 HA 0.01 0.01 0.36 -0.75 4.29 3.91 2c0sA8 GLU 11 HB2 0.00 0.11 0.15 -0.04 2.09 2.31 2c0sA8 GLU 11 HB3 -0.00 0.12 0.18 -0.04 1.99 2.25 2c0sA8 GLU 11 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 2c0sA8 GLU 11 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.23 2c0sA8 ALA 12 H -0.01 0.64 -0.10 -0.55 8.40 8.39 2c0sA8 ALA 12 HA -0.02 0.00 0.37 -0.75 4.34 3.93 2c0sA8 ALA 12 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 2c0sA8 LYS 13 H -0.01 0.43 -0.44 -0.55 8.42 7.85 2c0sA8 LYS 13 HA -0.06 -0.00 0.40 -0.75 4.32 3.91 2c0sA8 LYS 13 HB2 0.01 0.17 0.24 -0.04 1.87 2.25 2c0sA8 LYS 13 HB3 0.02 -0.05 0.06 -0.04 1.79 1.77 2c0sA8 LYS 13 HG2 -0.04 0.04 0.04 -0.04 1.46 1.45 2c0sA8 LYS 13 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 2c0sA8 LYS 13 HD2 -0.04 -0.01 0.05 -0.04 1.69 1.65 2c0sA8 LYS 13 HD3 -0.19 -0.06 0.04 -0.04 1.68 1.44 2c0sA8 LYS 13 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 2c0sA8 LYS 13 HE3 -0.55 -0.03 -0.00 -0.04 2.99 2.36 2c0sA8 LYS 14 H 0.01 0.50 -0.19 -0.55 8.42 8.18 2c0sA8 LYS 14 HA 0.03 0.02 0.42 -0.75 4.32 4.04 2c0sA8 LYS 14 HB2 0.01 0.16 0.23 -0.04 1.87 2.23 2c0sA8 LYS 14 HB3 0.02 -0.05 0.06 -0.04 1.79 1.78 2c0sA8 LYS 14 HG2 0.03 -0.06 0.05 -0.04 1.46 1.43 2c0sA8 LYS 14 HG3 0.02 0.40 0.15 -0.04 1.46 1.99 2c0sA8 LYS 14 HD2 0.01 0.03 0.11 -0.04 1.69 1.80 2c0sA8 LYS 14 HD3 0.02 -0.04 0.02 -0.04 1.68 1.64 2c0sA8 LYS 14 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 2c0sA8 LYS 14 HE3 0.01 -0.03 -0.30 -0.04 2.99 2.63 2c0sA8 LYS 15 H 0.00 0.47 -0.10 -0.55 8.42 8.24 2c0sA8 LYS 15 HA 0.02 0.04 0.31 -0.75 4.32 3.94 2c0sA8 LYS 15 HB2 -0.01 0.11 0.10 -0.04 1.87 2.03 2c0sA8 LYS 15 HB3 0.00 -0.03 0.09 -0.04 1.79 1.81 2c0sA8 LYS 15 HG2 0.00 0.28 0.13 -0.04 1.46 1.83 2c0sA8 LYS 15 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.41 2c0sA8 LYS 15 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 2c0sA8 LYS 15 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.53 2c0sA8 LYS 15 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 2c0sA8 LYS 15 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 2c0sA8 GLU 16 H -0.01 0.31 -0.44 -0.55 8.60 7.92 2c0sA8 GLU 16 HA 0.02 0.04 0.41 -0.75 4.29 4.01 2c0sA8 GLU 16 HB2 -0.07 0.13 0.11 -0.04 2.09 2.23 2c0sA8 GLU 16 HB3 -0.08 0.07 0.16 -0.04 1.99 2.10 2c0sA8 GLU 16 HG2 -0.13 -0.04 -0.11 -0.04 2.34 2.02 2c0sA8 GLU 16 HG3 -0.07 -0.04 0.05 -0.04 2.34 2.24 2c0sA8 LEU 17 H 0.02 0.60 -0.11 -0.55 8.37 8.33 2c0sA8 LEU 17 HA 0.08 -0.03 0.51 -0.75 4.35 4.16 2c0sA8 LEU 17 HB2 0.05 0.25 0.27 -0.04 1.64 2.17 2c0sA8 LEU 17 HB3 0.08 -0.05 0.01 -0.04 1.64 1.63 2c0sA8 LEU 17 HG 0.08 0.08 0.05 -0.04 1.64 1.80 2c0sA8 LEU 17 HD13 0.10 -0.01 -0.09 -0.04 0.93 0.89 2c0sA8 LEU 17 HD23 0.20 -0.03 0.05 -0.04 0.89 1.06 2c0sA8 ILE 18 H 0.04 0.42 -0.28 -0.55 8.25 7.88 2c0sA8 ILE 18 HA -0.00 0.01 0.39 -0.75 4.18 3.82 2c0sA8 ILE 18 HB 0.04 0.23 0.16 -0.04 1.89 2.28 2c0sA8 ILE 18 HG12 0.03 -0.05 0.04 -0.04 1.49 1.46 2c0sA8 ILE 18 HG13 0.03 0.31 0.13 -0.04 1.21 1.64 2c0sA8 ILE 18 HG23 0.01 -0.01 -0.05 -0.04 0.93 0.83 2c0sA8 ILE 18 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.83 2c0sA8 TYR 19 H 0.12 0.39 -0.23 -0.55 8.29 8.02 2c0sA8 TYR 19 HA -0.05 0.02 0.40 -0.75 4.56 4.19 2c0sA8 TYR 19 HB2 -0.03 0.01 0.14 -0.04 3.06 3.14 2c0sA8 TYR 19 HB3 -0.03 0.18 0.23 -0.04 2.98 3.32 2c0sA8 TYR 19 HD2 -0.02 0.02 -0.03 -0.04 7.15 7.08 2c0sA8 TYR 19 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 2c0sA8 LEU 20 H 0.12 0.58 -0.09 -0.55 8.37 8.43 2c0sA8 LEU 20 HA -0.01 -0.00 0.40 -0.75 4.35 3.99 2c0sA8 LEU 20 HB2 0.11 0.11 0.20 -0.04 1.64 2.01 2c0sA8 LEU 20 HB3 0.17 -0.11 0.07 -0.04 1.64 1.73 2c0sA8 LEU 20 HG 0.19 0.33 0.09 -0.04 1.64 2.21 2c0sA8 LEU 20 HD13 0.15 -0.03 -0.08 -0.04 0.93 0.93 2c0sA8 LEU 20 HD23 0.30 -0.02 -0.02 -0.04 0.89 1.11 2c0sA8 VAL 21 H -0.06 0.81 -0.04 -0.55 8.24 8.40 2c0sA8 VAL 21 HA -0.26 0.18 0.54 -0.75 4.13 3.84 2c0sA8 VAL 21 HB -0.19 0.11 0.16 -0.04 2.12 2.16 2c0sA8 VAL 21 HG13 -0.85 -0.04 -0.16 -0.04 0.97 -0.12 2c0sA8 VAL 21 HG23 -0.18 0.05 -0.01 -0.04 0.95 0.76 2c0sA8 GLU 22 H -0.18 0.62 -0.13 -0.55 8.60 8.37 2c0sA8 GLU 22 HA -0.17 0.02 0.40 -0.75 4.29 3.79 2c0sA8 GLU 22 HB2 -0.18 0.07 0.14 -0.04 2.09 2.08 2c0sA8 GLU 22 HB3 -0.13 -0.06 0.07 -0.04 1.99 1.84 2c0sA8 GLU 22 HG2 -0.09 -0.07 0.01 -0.04 2.34 2.15 2c0sA8 GLU 22 HG3 -0.08 0.35 0.09 -0.04 2.34 2.66 2c0sA8 LYS 23 H -0.38 0.41 -0.24 -0.55 8.42 7.66 2c0sA8 LYS 23 HA -0.39 0.08 0.64 -0.75 4.32 3.91 2c0sA8 LYS 23 HB2 -0.82 -0.00 0.17 -0.04 1.87 1.17 2c0sA8 LYS 23 HB3 -0.93 -0.07 0.02 -0.04 1.79 0.76 2c0sA8 LYS 23 HG2 -0.98 0.16 0.04 -0.04 1.46 0.64 2c0sA8 LYS 23 HG3 -1.23 -0.08 -0.02 -0.04 1.46 0.09 2c0sA8 LYS 23 HD2 -0.34 0.06 -0.03 -0.04 1.69 1.33 2c0sA8 LYS 23 HD3 -0.32 -0.04 -0.02 -0.04 1.68 1.26 2c0sA8 LYS 23 HE2 -0.39 0.01 0.03 -0.04 2.99 2.60 2c0sA8 LYS 23 HE3 -0.18 -0.02 0.01 -0.04 2.99 2.77 2c0sA8 TYR 24 H -0.20 0.72 0.18 -0.55 8.29 8.43 2c0sA8 TYR 24 HA -0.11 0.15 0.82 -0.75 4.56 4.67 2c0sA8 TYR 24 HB2 -0.26 0.09 0.11 -0.04 3.06 2.96 2c0sA8 TYR 24 HB3 -0.16 -0.14 0.04 -0.04 2.98 2.68 2c0sA8 TYR 24 HD2 -0.21 0.08 0.08 -0.04 7.15 7.07 2c0sA8 TYR 24 HE2 -0.08 -0.01 -0.01 -0.04 6.85 6.71 2c0sA8 GLY 25 H -0.09 0.28 0.28 -0.55 8.43 8.35 2c0sA8 GLY 25 HA2 -0.01 0.10 1.02 -0.51 4.01 4.60 2c0sA8 GLY 25 HA3 -0.21 0.23 0.41 -0.51 4.01 3.93 2c0sA8 PHE 26 H 0.14 0.17 0.20 -0.55 8.34 8.29 2c0sA8 PHE 26 HA 0.04 0.20 0.72 -0.75 4.62 4.83 2c0sA8 PHE 26 HB2 0.01 0.01 0.06 -0.04 3.15 3.18 2c0sA8 PHE 26 HB3 0.01 0.03 0.07 -0.04 3.06 3.12 2c0sA8 PHE 26 HD2 0.02 -0.00 0.02 -0.04 7.28 7.27 2c0sA8 PHE 26 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 2c0sA8 PHE 26 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2c0sA8 THR 27 H 0.12 0.07 0.01 -0.55 8.28 7.94 2c0sA8 THR 27 HA 0.00 0.16 0.43 -0.75 4.39 4.23 2c0sA8 THR 27 HB 0.02 0.04 0.01 -0.04 4.32 4.35 2c0sA8 THR 27 HG23 -0.06 0.01 0.04 -0.04 1.22 1.17 2c0sA8 HIS 28 H 0.11 0.05 -0.47 -0.55 8.41 7.55 2c0sA8 HIS 28 HA -0.12 0.05 0.35 -0.75 4.63 4.15 2c0sA8 HIS 28 HB2 0.01 0.12 -0.07 -0.04 3.26 3.28 2c0sA8 HIS 28 HB3 -0.04 0.05 -0.05 -0.04 3.20 3.12 2c0sA8 HIS 28 HD2 -0.16 -0.32 -0.10 -0.04 6.97 6.35 2c0sA8 HIS 28 HE1 -0.35 0.07 0.01 -0.04 7.75 7.44 2c0sA8 HIS 29 H -0.44 0.19 0.21 -0.55 8.41 7.82 2c0sA8 HIS 29 HA -0.11 0.15 0.29 -0.75 4.63 4.20 2c0sA8 HIS 29 HB2 -0.29 -0.04 0.13 -0.04 3.26 3.02 2c0sA8 HIS 29 HB3 -0.16 0.04 0.06 -0.04 3.20 3.10 2c0sA8 HIS 29 HD2 -0.23 -0.04 0.10 -0.04 6.97 6.75 2c0sA8 HIS 29 HE1 -0.05 0.01 0.03 -0.04 7.75 7.71 2c0sA8 LYS 30 H -0.38 0.11 -0.14 -0.55 8.42 7.45 2c0sA8 LYS 30 HA -0.33 0.10 0.42 -0.75 4.32 3.75 2c0sA8 LYS 30 HB2 0.24 0.01 0.03 -0.04 1.87 2.11 2c0sA8 LYS 30 HB3 -0.21 0.05 0.02 -0.04 1.79 1.61 2c0sA8 LYS 30 HG2 -0.14 0.04 0.02 -0.04 1.46 1.33 2c0sA8 LYS 30 HG3 -0.16 -0.05 0.04 -0.04 1.46 1.25 2c0sA8 LYS 30 HD2 0.23 0.01 0.00 -0.04 1.69 1.89 2c0sA8 LYS 30 HD3 0.14 0.03 -0.01 -0.04 1.68 1.80 2c0sA8 LYS 30 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 2c0sA8 LYS 30 HE3 0.07 0.03 -0.00 -0.04 2.99 3.05 2c0sA8 VAL 31 H 0.23 0.15 -0.39 -0.55 8.24 7.68 2c0sA8 VAL 31 HA 0.29 0.02 0.32 -0.75 4.13 4.00 2c0sA8 VAL 31 HB 0.13 0.22 0.04 -0.04 2.12 2.47 2c0sA8 VAL 31 HG13 0.10 0.03 -0.04 -0.04 0.97 1.02 2c0sA8 VAL 31 HG23 0.12 0.01 -0.04 -0.04 0.95 1.00 2c0sA8 ILE 32 H 0.03 0.48 -0.19 -0.55 8.25 8.01 2c0sA8 ILE 32 HA 0.06 0.04 0.40 -0.75 4.18 3.92 2c0sA8 ILE 32 HB -0.02 0.10 0.13 -0.04 1.89 2.06 2c0sA8 ILE 32 HG12 0.03 0.02 0.01 -0.04 1.49 1.51 2c0sA8 ILE 32 HG13 -0.00 0.19 -0.14 -0.04 1.21 1.22 2c0sA8 ILE 32 HG23 0.01 -0.02 -0.04 -0.04 0.93 0.84 2c0sA8 ILE 32 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.69 2c0sA8 SER 33 H -0.10 0.56 -0.16 -0.55 8.46 8.22 2c0sA8 SER 33 HA -0.06 0.01 0.33 -0.75 4.49 4.01 2c0sA8 SER 33 HB2 -0.43 0.09 0.20 -0.04 3.95 3.77 2c0sA8 SER 33 HB3 -0.21 -0.05 0.06 -0.04 3.93 3.70 2c0sA8 PHE 34 H -0.17 0.69 -0.11 -0.55 8.34 8.20 2c0sA8 PHE 34 HA 0.03 0.02 0.57 -0.75 4.62 4.49 2c0sA8 PHE 34 HB2 0.05 0.10 0.12 -0.04 3.15 3.38 2c0sA8 PHE 34 HB3 0.04 -0.05 0.08 -0.04 3.06 3.09 2c0sA8 PHE 34 HD2 0.04 -0.04 -0.09 -0.04 7.28 7.16 2c0sA8 PHE 34 HE2 0.04 -0.03 -0.06 -0.04 7.38 7.29 2c0sA8 PHE 34 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 2c0sA8 SER 35 H 0.13 0.59 -0.15 -0.55 8.46 8.49 2c0sA8 SER 35 HA 0.11 0.01 0.53 -0.75 4.49 4.38 2c0sA8 SER 35 HB2 0.07 0.17 0.22 -0.04 3.95 4.37 2c0sA8 SER 35 HB3 0.08 -0.07 0.09 -0.04 3.93 3.99 2c0sA8 GLN 36 H 0.05 0.56 -0.15 -0.55 8.47 8.39 2c0sA8 GLN 36 HA 0.03 0.03 0.44 -0.75 4.36 4.11 2c0sA8 GLN 36 HB2 0.01 0.19 0.15 -0.04 2.15 2.46 2c0sA8 GLN 36 HB3 0.02 -0.05 0.05 -0.04 2.02 1.99 2c0sA8 GLN 36 HG2 0.02 -0.05 0.01 -0.04 2.40 2.34 2c0sA8 GLN 36 HG3 0.02 0.28 0.08 -0.04 2.39 2.73 2c0sA8 GLN 36 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 2c0sA8 GLN 36 HE22 -0.00 -0.02 -0.05 -0.04 7.69 7.58 2c0sA8 GLU 37 H 0.08 0.38 -0.25 -0.55 8.60 8.27 2c0sA8 GLU 37 HA 0.06 0.03 0.45 -0.75 4.29 4.07 2c0sA8 GLU 37 HB2 0.14 0.11 0.17 -0.04 2.09 2.47 2c0sA8 GLU 37 HB3 0.19 0.14 0.26 -0.04 1.99 2.55 2c0sA8 GLU 37 HG2 0.18 -0.01 0.00 -0.04 2.34 2.47 2c0sA8 GLU 37 HG3 0.09 -0.04 -0.14 -0.04 2.34 2.21 2c0sA8 LEU 38 H 0.10 0.75 -0.04 -0.55 8.37 8.64 2c0sA8 LEU 38 HA 0.05 -0.00 0.41 -0.75 4.35 4.05 2c0sA8 LEU 38 HB2 0.07 0.09 0.15 -0.04 1.64 1.92 2c0sA8 LEU 38 HB3 0.06 0.13 0.19 -0.04 1.64 1.98 2c0sA8 LEU 38 HG 0.03 0.01 0.08 -0.04 1.64 1.72 2c0sA8 LEU 38 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 2c0sA8 LEU 38 HD23 0.03 -0.02 -0.15 -0.04 0.89 0.71 2c0sA8 ASP 39 H 0.05 0.55 -0.22 -0.55 8.40 8.23 2c0sA8 ASP 39 HA 0.03 -0.00 0.40 -0.75 4.63 4.30 2c0sA8 ASP 39 HB2 0.03 0.05 0.14 -0.04 2.71 2.89 2c0sA8 ASP 39 HB3 0.03 0.12 0.18 -0.04 2.70 2.99 2c0sA8 ARG 40 H 0.04 0.50 -0.31 -0.55 8.46 8.13 2c0sA8 ARG 40 HA 0.02 0.01 0.47 -0.75 4.34 4.09 2c0sA8 ARG 40 HB2 0.02 0.07 0.15 -0.04 1.90 2.10 2c0sA8 ARG 40 HB3 0.03 0.13 0.21 -0.04 1.80 2.14 2c0sA8 ARG 40 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 2c0sA8 ARG 40 HG3 0.02 -0.03 -0.14 -0.04 1.67 1.48 2c0sA8 ARG 40 HD2 0.02 -0.06 0.09 -0.04 3.22 3.22 2c0sA8 ARG 40 HD3 0.01 0.02 0.02 -0.04 3.22 3.23 2c0sA8 LEU 41 H 0.03 0.69 -0.06 -0.55 8.37 8.48 2c0sA8 LEU 41 HA 0.02 0.00 0.44 -0.75 4.35 4.06 2c0sA8 LEU 41 HB2 0.03 0.12 0.19 -0.04 1.64 1.94 2c0sA8 LEU 41 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 2c0sA8 LEU 41 HG 0.04 0.25 0.00 -0.04 1.64 1.89 2c0sA8 LEU 41 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.75 2c0sA8 LEU 41 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 2c0sA8 LEU 42 H 0.02 0.70 -0.10 -0.55 8.37 8.44 2c0sA8 LEU 42 HA 0.01 -0.01 0.48 -0.75 4.35 4.09 2c0sA8 LEU 42 HB2 0.02 0.02 0.12 -0.04 1.64 1.76 2c0sA8 LEU 42 HB3 0.02 0.20 0.19 -0.04 1.64 2.00 2c0sA8 LEU 42 HG 0.01 -0.04 -0.18 -0.04 1.64 1.38 2c0sA8 LEU 42 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 2c0sA8 LEU 42 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 2c0sA8 ASN 43 H 0.02 0.56 -0.20 -0.55 8.53 8.36 2c0sA8 ASN 43 HA 0.01 -0.02 0.41 -0.75 4.76 4.41 2c0sA8 ASN 43 HB2 0.01 0.10 0.16 -0.04 2.88 3.11 2c0sA8 ASN 43 HB3 0.01 0.14 0.19 -0.04 2.79 3.09 2c0sA8 ASN 43 HD21 0.01 0.02 0.05 -0.04 7.03 7.06 2c0sA8 ASN 43 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2c0sA8 LEU 44 H 0.01 0.46 -0.42 -0.55 8.37 7.88 2c0sA8 LEU 44 HA 0.01 0.01 0.48 -0.75 4.35 4.09 2c0sA8 LEU 44 HB2 0.01 0.27 0.21 -0.04 1.64 2.09 2c0sA8 LEU 44 HB3 0.01 -0.07 0.05 -0.04 1.64 1.60 2c0sA8 LEU 44 HG 0.02 0.35 0.06 -0.04 1.64 2.03 2c0sA8 LEU 44 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 2c0sA8 LEU 44 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.82 2c0sA8 LEU 45 H 0.01 0.44 -0.19 -0.55 8.37 8.08 2c0sA8 LEU 45 HA -0.00 -0.00 0.47 -0.75 4.35 4.06 2c0sA8 LEU 45 HB2 0.00 0.22 0.18 -0.04 1.64 2.01 2c0sA8 LEU 45 HB3 0.00 -0.06 0.05 -0.04 1.64 1.59 2c0sA8 LEU 45 HG 0.01 0.18 0.11 -0.04 1.64 1.90 2c0sA8 LEU 45 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 2c0sA8 LEU 45 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 2c0sA8 ILE 46 H 0.00 0.42 -0.16 -0.55 8.25 7.97 2c0sA8 ILE 46 HA -0.00 0.04 0.47 -0.75 4.18 3.94 2c0sA8 ILE 46 HB 0.00 0.13 0.21 -0.04 1.89 2.19 2c0sA8 ILE 46 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 2c0sA8 ILE 46 HG13 0.00 0.26 0.03 -0.04 1.21 1.46 2c0sA8 ILE 46 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 2c0sA8 ILE 46 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.77 2c0sA8 GLU 47 H -0.00 0.82 -0.02 -0.55 8.60 8.86 2c0sA8 GLU 47 HA -0.01 0.00 0.39 -0.75 4.29 3.93 2c0sA8 GLU 47 HB2 -0.00 0.10 0.18 -0.04 2.09 2.33 2c0sA8 GLU 47 HB3 -0.00 -0.05 0.04 -0.04 1.99 1.93 2c0sA8 GLU 47 HG2 0.00 0.14 0.08 -0.04 2.34 2.52 2c0sA8 GLU 47 HG3 0.00 -0.03 0.01 -0.04 2.34 2.29 2c0sA8 LEU 48 H -0.01 0.49 -0.30 -0.55 8.37 8.00 2c0sA8 LEU 48 HA -0.04 -0.00 0.50 -0.75 4.35 4.05 2c0sA8 LEU 48 HB2 -0.03 0.19 0.17 -0.04 1.64 1.93 2c0sA8 LEU 48 HB3 -0.07 -0.11 0.07 -0.04 1.64 1.49 2c0sA8 LEU 48 HG -0.01 0.44 0.15 -0.04 1.64 2.18 2c0sA8 LEU 48 HD13 -0.03 -0.03 0.03 -0.04 0.93 0.87 2c0sA8 LEU 48 HD23 -0.03 -0.03 0.01 -0.04 0.89 0.79 2c0sA8 LYS 49 H -0.02 0.40 -0.24 -0.55 8.42 8.00 2c0sA8 LYS 49 HA -0.03 0.01 0.48 -0.75 4.32 4.03 2c0sA8 LYS 49 HB2 -0.01 0.17 0.16 -0.04 1.87 2.15 2c0sA8 LYS 49 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.77 2c0sA8 LYS 49 HG2 -0.02 -0.07 0.03 -0.04 1.46 1.36 2c0sA8 LYS 49 HG3 -0.02 0.22 0.15 -0.04 1.46 1.77 2c0sA8 LYS 49 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 2c0sA8 LYS 49 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.62 2c0sA8 LYS 49 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2c0sA8 LYS 49 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 2c0sA8 THR 50 H -0.01 0.44 -0.08 -0.55 8.28 8.07 2c0sA8 THR 50 HA -0.01 0.03 0.46 -0.75 4.39 4.12 2c0sA8 THR 50 HB -0.01 0.08 0.17 -0.04 4.32 4.53 2c0sA8 THR 50 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 2c0sA8 LYS 51 H -0.02 0.58 -0.15 -0.55 8.42 8.28 2c0sA8 LYS 51 HA -0.01 0.06 0.46 -0.75 4.32 4.07 2c0sA8 LYS 51 HB2 -0.03 0.07 0.17 -0.04 1.87 2.04 2c0sA8 LYS 51 HB3 -0.02 -0.09 0.03 -0.04 1.79 1.66 2c0sA8 LYS 51 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 2c0sA8 LYS 51 HG3 -0.01 0.34 0.13 -0.04 1.46 1.88 2c0sA8 LYS 51 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.57 2c0sA8 LYS 51 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.57 2c0sA8 LYS 51 HE2 -0.01 0.00 -0.11 -0.04 2.99 2.83 2c0sA8 LYS 51 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.87 2c0sA8 LYS 52 H -0.03 0.53 -0.09 -0.55 8.42 8.27 2c0sA8 LYS 52 HA -0.04 -0.01 0.35 -0.75 4.32 3.87 2c0sA8 LYS 52 HB2 -0.02 -0.09 0.17 -0.04 1.87 1.90 2c0sA8 LYS 52 HB3 -0.02 0.28 0.04 -0.04 1.79 2.06 2c0sA8 LYS 52 HG2 -0.01 0.18 -0.49 -0.04 1.46 1.10 2c0sA8 LYS 52 HG3 -0.01 -0.04 -0.06 -0.04 1.46 1.31 2c0sA8 LYS 52 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.66 2c0sA8 LYS 52 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 2c0sA8 LYS 52 HE2 -0.01 -0.02 0.03 -0.04 2.99 2.95 2c0sA8 LYS 52 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 2c0sA8 LYS 53 H -0.03 0.13 -1.16 -0.55 8.42 6.81 2c0sA8 LYS 53 HA -0.00 0.18 0.61 -0.75 4.32 4.36 2c0sA8 LYS 53 HB2 0.01 -0.05 0.15 -0.04 1.87 1.93 2c0sA8 LYS 53 HB3 0.00 0.11 0.05 -0.04 1.79 1.91 2c0sA8 LYS 53 HG2 -0.01 0.02 -0.13 -0.04 1.46 1.30 2c0sA8 LYS 53 HG3 -0.01 -0.08 -0.17 -0.04 1.46 1.16 2c0sA8 LYS 53 HD2 0.00 0.08 0.04 -0.04 1.69 1.77 2c0sA8 LYS 53 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 2c0sA8 LYS 53 HE2 0.01 -0.05 0.00 -0.04 2.99 2.92 2c0sA8 LYS 53 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 2c0sA8 ARG 54 H -0.07 0.13 -0.70 -0.55 8.46 7.26 2c0sA8 ARG 54 HA -0.17 0.15 0.67 -0.75 4.34 4.24 2c0sA8 ARG 54 HB2 -0.22 0.03 0.02 -0.04 1.90 1.69 2c0sA8 ARG 54 HB3 -0.59 -0.05 0.05 -0.04 1.80 1.17 2c0sA8 ARG 54 HG2 -0.10 -0.02 0.01 -0.04 1.67 1.52 2c0sA8 ARG 54 HG3 -0.15 0.01 0.07 -0.04 1.67 1.57 2c0sA8 ARG 54 HD2 -0.09 0.05 -0.12 -0.04 3.22 3.01 2c0sA8 ARG 54 HD3 -0.06 0.05 -0.02 -0.04 3.22 3.14 2c0sA8 TYR 55 H -0.28 0.22 0.16 -0.55 8.29 7.84 2c0sA8 TYR 55 HA 0.12 0.11 0.32 -0.75 4.56 4.36 2c0sA8 TYR 55 HB2 0.11 0.03 0.08 -0.04 3.06 3.24 2c0sA8 TYR 55 HB3 0.10 0.08 0.13 -0.04 2.98 3.26 2c0sA8 TYR 55 HD2 0.04 0.05 -0.05 -0.04 7.15 7.15 2c0sA8 TYR 55 HE2 0.02 0.02 -0.00 -0.04 6.85 6.85 2c0sA8 SER 56 H -0.35 0.06 -0.68 -0.55 8.46 6.94 2c0sA8 SER 56 HA 0.08 0.07 0.34 -0.75 4.49 4.23 2c0sA8 SER 56 HB2 -0.03 0.06 0.04 -0.04 3.95 3.97 2c0sA8 SER 56 HB3 -0.05 -0.05 0.05 -0.04 3.93 3.84 2c0sA8 LEU 57 H -0.04 0.53 -0.24 -0.55 8.37 8.08 2c0sA8 LEU 57 HA -0.02 0.18 0.86 -0.75 4.35 4.62 2c0sA8 LEU 57 HB2 -0.02 0.15 0.05 -0.04 1.64 1.78 2c0sA8 LEU 57 HB3 -0.01 -0.01 0.16 -0.04 1.64 1.73 2c0sA8 LEU 57 HG -0.04 -0.12 -0.07 -0.04 1.64 1.37 2c0sA8 LEU 57 HD13 -0.02 0.09 0.11 -0.04 0.93 1.07 2c0sA8 LEU 57 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.78 2c0sA8 LEU 58 H 0.02 0.19 -0.38 -0.55 8.37 7.66 2c0sA8 LEU 58 HA -0.03 0.23 0.88 -0.75 4.35 4.68 2c0sA8 LEU 58 HB2 0.11 -0.08 0.12 -0.04 1.64 1.75 2c0sA8 LEU 58 HB3 -0.15 0.02 -0.11 -0.04 1.64 1.36 2c0sA8 LEU 58 HG 0.07 0.06 -0.11 -0.04 1.64 1.61 2c0sA8 LEU 58 HD13 0.05 -0.06 -0.38 -0.04 0.93 0.50 2c0sA8 LEU 58 HD23 0.27 -0.01 -0.09 -0.04 0.89 1.01 2c0sA8 GLU 59 H -0.00 0.51 0.18 -0.55 8.60 8.75 2c0sA8 GLU 59 HA 0.01 -0.01 0.39 -0.75 4.29 3.93 2c0sA8 GLU 59 HB2 -0.05 0.17 -0.11 -0.04 2.09 2.06 2c0sA8 GLU 59 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 2c0sA8 GLU 59 HG2 0.03 -0.07 -0.02 -0.04 2.34 2.24 2c0sA8 GLU 59 HG3 -0.00 -0.12 -0.55 -0.04 2.34 1.62 2c0sA8 HIS 60 H -0.12 0.75 0.40 -0.55 8.41 8.89 2c0sA8 HIS 60 HA -0.20 0.08 0.50 -0.75 4.63 4.26 2c0sA8 HIS 60 HB2 -0.18 -0.03 0.11 -0.04 3.26 3.12 2c0sA8 HIS 60 HB3 -0.26 0.03 0.20 -0.04 3.20 3.12 2c0sA8 HIS 60 HD2 -0.13 0.01 -0.00 -0.04 6.97 6.80 2c0sA8 HIS 60 HE1 -0.34 -0.05 -0.06 -0.04 7.75 7.26 2c0sA8 HIS 61 H -0.26 0.30 0.28 -0.55 8.41 8.18 2c0sA8 HIS 61 HA -0.05 0.18 0.79 -0.75 4.63 4.80 2c0sA8 HIS 61 HB2 -0.36 0.04 0.01 -0.04 3.26 2.90 2c0sA8 HIS 61 HB3 -0.14 -0.09 0.09 -0.04 3.20 3.02 2c0sA8 HIS 61 HD2 0.01 0.02 -0.03 -0.04 6.97 6.93 2c0sA8 HIS 61 HE1 0.08 -0.09 -0.05 -0.04 7.75 7.65 2c0sA8 HIS 62 H 0.09 0.10 0.10 -0.55 8.41 8.15 2c0sA8 HIS 62 HA 0.01 -0.01 0.43 -0.75 4.63 4.31 2c0sA8 HIS 62 HB2 0.02 0.01 0.10 -0.04 3.26 3.35 2c0sA8 HIS 62 HB3 0.01 -0.01 0.09 -0.04 3.20 3.24 2c0sA8 HIS 62 HD2 0.03 0.01 0.12 -0.04 6.97 7.08 2c0sA8 HIS 62 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 2c0sA8 HIS 63 H -0.09 0.23 0.10 -0.55 8.41 8.10 2c0sA8 HIS 63 HA 0.04 0.12 0.53 -0.75 4.63 4.56 2c0sA8 HIS 63 HB2 0.00 -0.11 0.06 -0.04 3.26 3.18 2c0sA8 HIS 63 HB3 -0.33 0.18 -0.24 -0.04 3.20 2.76 2c0sA8 HIS 63 HD2 -0.32 -0.18 -0.62 -0.04 6.97 5.80 2c0sA8 HIS 63 HE1 0.04 0.00 -0.08 -0.04 7.75 7.67 2c0sA8 HIS 64 H 0.20 0.13 0.03 -0.55 8.41 8.22 2c0sA8 HIS 64 HA -0.10 0.21 0.53 -0.75 4.63 4.52 2c0sA8 HIS 64 HB2 -0.02 0.07 -0.29 -0.04 3.26 2.98 2c0sA8 HIS 64 HB3 0.02 0.01 -0.02 -0.04 3.20 3.17 2c0sA8 HIS 64 HD2 -0.04 0.03 0.06 -0.04 6.97 6.98 2c0sA8 HIS 64 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71