============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 8 1.000 7.817 -19.539 10.907 -99.200 -91.000 PHE 12 1.000 9.148 -29.093 12.616 -99.200 -91.000 PHE 25 1.000 11.222 -28.306 4.908 -99.200 -91.000 PHE 28 1.000 9.972 -30.540 -1.169 -99.200 -91.000 PHE 40 1.000 11.520 -19.176 17.328 -99.200 -91.000 PHE 42 1.000 13.495 -19.312 11.628 -99.200 -91.000 PHE 45 1.000 14.953 -26.532 0.080 -99.200 -91.000 HIS 59 0.900 0.313 -24.417 3.802 -99.200 -91.000 PHE 63 1.000 7.780 -34.533 12.540 -99.200 -91.000 TYR 72 0.840 9.525 -17.820 -0.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2osqA3 GLU 7 HA -0.03 -0.04 0.20 -0.75 4.29 3.67 2osqA3 GLU 7 HB2 -0.02 -0.02 -0.02 -0.04 2.09 1.99 2osqA3 GLU 7 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2osqA3 GLU 7 HG2 -0.03 -0.03 0.07 -0.04 2.34 2.30 2osqA3 GLU 7 HG3 -0.02 0.03 -0.07 -0.04 2.34 2.24 2osqA3 LEU 8 H -0.07 0.09 0.07 -0.55 8.37 7.91 2osqA3 LEU 8 HA -0.04 0.14 0.43 -0.75 4.35 4.12 2osqA3 LEU 8 HB2 -0.49 -0.04 0.14 -0.04 1.64 1.20 2osqA3 LEU 8 HB3 -0.09 -0.04 0.10 -0.04 1.64 1.57 2osqA3 LEU 8 HG -0.15 0.00 0.06 -0.04 1.64 1.51 2osqA3 LEU 8 HD13 -0.46 0.03 -0.25 -0.04 0.93 0.21 2osqA3 LEU 8 HD23 -0.15 -0.02 0.02 -0.04 0.89 0.70 2osqA3 SER 9 H -0.17 0.09 0.05 -0.55 8.46 7.89 2osqA3 SER 9 HA -0.08 0.23 0.85 -0.75 4.49 4.74 2osqA3 SER 9 HB2 0.10 0.20 0.01 -0.04 3.95 4.21 2osqA3 SER 9 HB3 0.06 -0.26 -0.03 -0.04 3.93 3.66 2osqA3 ASN 10 H 0.00 0.12 0.10 -0.55 8.53 8.21 2osqA3 ASN 10 HA -0.02 0.18 0.69 -0.75 4.76 4.86 2osqA3 ASN 10 HB2 -0.00 0.05 0.10 -0.04 2.88 2.99 2osqA3 ASN 10 HB3 0.04 -0.01 0.09 -0.04 2.79 2.87 2osqA3 ASN 10 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 2osqA3 ASN 10 HD22 -0.02 0.08 0.02 -0.04 7.74 7.78 2osqA3 THR 11 H 0.09 0.11 0.01 -0.55 8.28 7.94 2osqA3 THR 11 HA 0.21 0.14 0.88 -0.75 4.39 4.87 2osqA3 THR 11 HB 0.12 0.11 0.06 -0.04 4.32 4.57 2osqA3 THR 11 HG23 0.11 -0.04 -0.41 -0.04 1.22 0.85 2osqA3 ARG 12 H 0.24 0.25 -0.10 -0.55 8.46 8.31 2osqA3 ARG 12 HA 0.10 0.03 0.43 -0.75 4.34 4.15 2osqA3 ARG 12 HB2 0.11 0.04 -0.48 -0.04 1.90 1.53 2osqA3 ARG 12 HB3 0.17 0.05 -0.01 -0.04 1.80 1.96 2osqA3 ARG 12 HG2 0.10 -0.07 -0.10 -0.04 1.67 1.56 2osqA3 ARG 12 HG3 0.06 -0.03 0.04 -0.04 1.67 1.69 2osqA3 ARG 12 HD2 -0.04 -0.03 -0.05 -0.04 3.22 3.06 2osqA3 ARG 12 HD3 0.02 0.04 -0.03 -0.04 3.22 3.21 2osqA3 LEU 13 H 0.08 0.53 0.25 -0.55 8.37 8.69 2osqA3 LEU 13 HA 0.08 0.23 1.15 -0.75 4.35 5.06 2osqA3 LEU 13 HB2 0.06 -0.05 0.09 -0.04 1.64 1.69 2osqA3 LEU 13 HB3 0.07 0.07 -0.03 -0.04 1.64 1.71 2osqA3 LEU 13 HG 0.14 0.16 0.06 -0.04 1.64 1.95 2osqA3 LEU 13 HD13 0.38 0.03 -0.05 -0.04 0.93 1.25 2osqA3 LEU 13 HD23 -0.10 -0.03 -0.31 -0.04 0.89 0.41 2osqA3 PHE 14 H 0.25 0.71 0.36 -0.55 8.34 9.11 2osqA3 PHE 14 HA -0.01 0.18 1.01 -0.75 4.62 5.05 2osqA3 PHE 14 HB2 0.21 -0.08 0.07 -0.04 3.15 3.31 2osqA3 PHE 14 HB3 0.08 -0.03 0.08 -0.04 3.06 3.15 2osqA3 PHE 14 HD2 -0.29 -0.06 -0.02 -0.04 7.28 6.87 2osqA3 PHE 14 HE2 -0.02 -0.06 -0.05 -0.04 7.38 7.21 2osqA3 PHE 14 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 2osqA3 VAL 15 H -0.47 0.60 0.24 -0.55 8.24 8.06 2osqA3 VAL 15 HA -0.32 0.32 1.02 -0.75 4.13 4.40 2osqA3 VAL 15 HB 0.06 -0.02 -0.02 -0.04 2.12 2.11 2osqA3 VAL 15 HG13 0.14 0.06 0.01 -0.04 0.97 1.14 2osqA3 VAL 15 HG23 -0.05 -0.02 -0.24 -0.04 0.95 0.60 2osqA3 ARG 16 H -0.35 0.18 0.24 -0.55 8.46 7.98 2osqA3 ARG 16 HA -0.35 0.12 0.54 -0.75 4.34 3.89 2osqA3 ARG 16 HB2 -0.29 -0.13 0.18 -0.04 1.90 1.61 2osqA3 ARG 16 HB3 -0.28 0.13 -0.01 -0.04 1.80 1.60 2osqA3 ARG 16 HG2 -0.07 0.02 0.08 -0.04 1.67 1.66 2osqA3 ARG 16 HG3 -0.11 -0.02 0.01 -0.04 1.67 1.51 2osqA3 ARG 16 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2osqA3 ARG 16 HD3 -0.09 0.02 -0.02 -0.04 3.22 3.10 2osqA3 PRO 17 HA -0.06 -0.07 0.25 -0.51 4.44 4.05 2osqA3 PRO 17 HB2 -0.07 0.03 -0.07 -0.04 2.28 2.13 2osqA3 PRO 17 HB3 -0.10 0.07 -0.10 -0.04 2.02 1.85 2osqA3 PRO 17 HG2 -0.08 0.01 0.10 -0.04 2.03 2.02 2osqA3 PRO 17 HG3 -0.03 0.07 0.09 -0.04 2.03 2.12 2osqA3 PRO 17 HD2 -0.12 0.07 0.19 -0.04 3.68 3.78 2osqA3 PRO 17 HD3 -0.02 0.20 0.21 -0.04 3.65 3.99 2osqA3 PHE 18 H 0.22 0.07 0.12 -0.55 8.34 8.20 2osqA3 PHE 18 HA 0.07 0.20 0.62 -0.75 4.62 4.76 2osqA3 PHE 18 HB2 -0.00 -0.08 0.02 -0.04 3.15 3.04 2osqA3 PHE 18 HB3 0.12 -0.02 -0.10 -0.04 3.06 3.01 2osqA3 PHE 18 HD2 -0.07 -0.04 -0.06 -0.04 7.28 7.07 2osqA3 PHE 18 HE2 -0.30 -0.03 -0.10 -0.04 7.38 6.90 2osqA3 PHE 18 HZ -0.06 -0.03 -0.10 -0.04 7.32 7.09 2osqA3 PRO 19 HA 0.06 0.17 0.34 -0.51 4.44 4.51 2osqA3 PRO 19 HB2 0.05 -0.16 0.18 -0.04 2.28 2.32 2osqA3 PRO 19 HB3 0.05 0.16 0.12 -0.04 2.02 2.30 2osqA3 PRO 19 HG2 0.20 -0.12 -0.06 -0.04 2.03 2.00 2osqA3 PRO 19 HG3 0.08 0.12 0.04 -0.04 2.03 2.23 2osqA3 PRO 19 HD2 0.58 0.07 0.04 -0.04 3.68 4.32 2osqA3 PRO 19 HD3 0.20 0.29 0.10 -0.04 3.65 4.20 2osqA3 LEU 20 H 0.04 0.19 0.13 -0.55 8.37 8.18 2osqA3 LEU 20 HA 0.03 0.12 0.37 -0.75 4.35 4.12 2osqA3 LEU 20 HB2 0.02 0.04 0.09 -0.04 1.64 1.75 2osqA3 LEU 20 HB3 0.02 0.04 0.14 -0.04 1.64 1.79 2osqA3 LEU 20 HG 0.03 -0.12 0.07 -0.04 1.64 1.58 2osqA3 LEU 20 HD13 0.02 0.01 -0.21 -0.04 0.93 0.71 2osqA3 LEU 20 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 2osqA3 ASP 21 H 0.10 -0.01 -0.76 -0.55 8.40 7.18 2osqA3 ASP 21 HA 0.06 0.16 0.52 -0.75 4.63 4.62 2osqA3 ASP 21 HB2 0.08 -0.02 -0.00 -0.04 2.71 2.72 2osqA3 ASP 21 HB3 0.26 0.01 -0.01 -0.04 2.70 2.92 2osqA3 VAL 22 H 0.08 0.37 -0.80 -0.55 8.24 7.34 2osqA3 VAL 22 HA -0.05 -0.01 0.44 -0.75 4.13 3.76 2osqA3 VAL 22 HB 0.17 0.09 -0.13 -0.04 2.12 2.20 2osqA3 VAL 22 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 2osqA3 VAL 22 HG23 0.03 -0.02 -0.21 -0.04 0.95 0.71 2osqA3 GLN 23 H -0.17 0.33 0.29 -0.55 8.47 8.38 2osqA3 GLN 23 HA -0.07 0.23 0.68 -0.75 4.36 4.44 2osqA3 GLN 23 HB2 -0.04 -0.10 0.13 -0.04 2.15 2.09 2osqA3 GLN 23 HB3 -0.02 0.20 -0.22 -0.04 2.02 1.94 2osqA3 GLN 23 HG2 -0.03 0.27 -0.07 -0.04 2.40 2.52 2osqA3 GLN 23 HG3 -0.05 -0.34 -0.08 -0.04 2.39 1.88 2osqA3 GLN 23 HE21 0.00 0.08 -0.19 -0.04 6.97 6.82 2osqA3 GLN 23 HE22 0.01 0.02 -0.05 -0.04 7.69 7.63 2osqA3 GLU 24 H -0.07 0.26 0.14 -0.55 8.60 8.39 2osqA3 GLU 24 HA -0.14 0.11 0.38 -0.75 4.29 3.88 2osqA3 GLU 24 HB2 -0.08 0.04 0.06 -0.04 2.09 2.08 2osqA3 GLU 24 HB3 -0.07 0.08 0.09 -0.04 1.99 2.06 2osqA3 GLU 24 HG2 -0.04 -0.01 0.09 -0.04 2.34 2.34 2osqA3 GLU 24 HG3 -0.04 0.01 -0.20 -0.04 2.34 2.07 2osqA3 SER 25 H -0.06 0.07 -0.35 -0.55 8.46 7.57 2osqA3 SER 25 HA -0.03 0.10 0.34 -0.75 4.49 4.15 2osqA3 SER 25 HB2 -0.02 0.01 0.07 -0.04 3.95 3.97 2osqA3 SER 25 HB3 -0.02 0.02 0.02 -0.04 3.93 3.91 2osqA3 GLU 26 H -0.11 0.21 -0.17 -0.55 8.60 7.98 2osqA3 GLU 26 HA -0.04 0.10 0.45 -0.75 4.29 4.04 2osqA3 GLU 26 HB2 -0.48 0.03 -0.01 -0.04 2.09 1.60 2osqA3 GLU 26 HB3 -0.05 0.02 0.09 -0.04 1.99 2.01 2osqA3 GLU 26 HG2 -0.22 -0.02 0.21 -0.04 2.34 2.27 2osqA3 GLU 26 HG3 -0.44 -0.02 0.13 -0.04 2.34 1.96 2osqA3 LEU 27 H -0.21 0.22 -0.24 -0.55 8.37 7.60 2osqA3 LEU 27 HA 0.02 0.06 0.38 -0.75 4.35 4.05 2osqA3 LEU 27 HB2 -0.18 0.07 0.13 -0.04 1.64 1.61 2osqA3 LEU 27 HB3 -0.31 0.01 0.01 -0.04 1.64 1.30 2osqA3 LEU 27 HG -0.31 0.10 -0.06 -0.04 1.64 1.32 2osqA3 LEU 27 HD13 -0.28 -0.01 -0.10 -0.04 0.93 0.50 2osqA3 LEU 27 HD23 -0.58 -0.02 -0.07 -0.04 0.89 0.18 2osqA3 ASN 28 H -0.05 0.65 -0.19 -0.55 8.53 8.39 2osqA3 ASN 28 HA 0.04 0.07 0.46 -0.75 4.76 4.58 2osqA3 ASN 28 HB2 -0.02 0.11 0.13 -0.04 2.88 3.06 2osqA3 ASN 28 HB3 0.00 -0.01 -0.03 -0.04 2.79 2.72 2osqA3 ASN 28 HD21 -0.06 0.32 0.02 -0.04 7.03 7.27 2osqA3 ASN 28 HD22 -0.06 -0.04 -0.05 -0.04 7.74 7.55 2osqA3 GLU 29 H 0.00 0.42 -0.12 -0.55 8.60 8.35 2osqA3 GLU 29 HA 0.01 0.05 0.47 -0.75 4.29 4.07 2osqA3 GLU 29 HB2 0.01 0.02 0.18 -0.04 2.09 2.25 2osqA3 GLU 29 HB3 0.02 -0.02 0.08 -0.04 1.99 2.02 2osqA3 GLU 29 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 2osqA3 GLU 29 HG3 0.00 0.14 0.07 -0.04 2.34 2.52 2osqA3 ILE 30 H 0.07 0.19 -0.53 -0.55 8.25 7.43 2osqA3 ILE 30 HA -0.03 0.16 0.81 -0.75 4.18 4.37 2osqA3 ILE 30 HB 0.18 -0.02 0.14 -0.04 1.89 2.15 2osqA3 ILE 30 HG12 -0.01 -0.01 -0.01 -0.04 1.49 1.42 2osqA3 ILE 30 HG13 -0.02 -0.03 -0.08 -0.04 1.21 1.04 2osqA3 ILE 30 HG23 -0.22 -0.02 -0.10 -0.04 0.93 0.55 2osqA3 ILE 30 HD13 -0.24 -0.06 -0.13 -0.04 0.88 0.41 2osqA3 PHE 31 H 0.44 0.60 0.11 -0.55 8.34 8.94 2osqA3 PHE 31 HA 0.55 0.10 0.46 -0.75 4.62 4.97 2osqA3 PHE 31 HB2 0.04 0.19 0.10 -0.04 3.15 3.44 2osqA3 PHE 31 HB3 0.37 -0.10 0.07 -0.04 3.06 3.37 2osqA3 PHE 31 HD2 0.19 0.05 0.06 -0.04 7.28 7.54 2osqA3 PHE 31 HE2 0.04 -0.02 -0.12 -0.04 7.38 7.24 2osqA3 PHE 31 HZ 0.04 -0.01 -0.15 -0.04 7.32 7.16 2osqA3 GLY 32 H 0.12 0.07 -0.71 -0.55 8.43 7.37 2osqA3 GLY 32 HA2 0.13 -0.09 0.43 -0.51 4.01 3.98 2osqA3 GLY 32 HA3 0.04 0.14 0.32 -0.51 4.01 4.00 2osqA3 PRO 33 HA -0.10 0.01 0.34 -0.51 4.44 4.18 2osqA3 PRO 33 HB2 -0.37 0.01 0.20 -0.04 2.28 2.08 2osqA3 PRO 33 HB3 -0.16 -0.03 0.09 -0.04 2.02 1.87 2osqA3 PRO 33 HG2 -0.59 0.11 -0.00 -0.04 2.03 1.51 2osqA3 PRO 33 HG3 -0.22 0.01 0.05 -0.04 2.03 1.84 2osqA3 PRO 33 HD2 -0.13 0.15 -0.49 -0.04 3.68 3.18 2osqA3 PRO 33 HD3 -0.09 0.09 -0.01 -0.04 3.65 3.60 2osqA3 PHE 34 H 0.10 0.64 0.15 -0.55 8.34 8.68 2osqA3 PHE 34 HA -0.07 0.08 0.65 -0.75 4.62 4.53 2osqA3 PHE 34 HB2 0.19 0.33 -0.06 -0.04 3.15 3.57 2osqA3 PHE 34 HB3 -0.41 -0.10 -0.01 -0.04 3.06 2.51 2osqA3 PHE 34 HD2 0.02 -0.07 0.07 -0.04 7.28 7.26 2osqA3 PHE 34 HE2 -0.18 -0.04 -0.04 -0.04 7.38 7.08 2osqA3 PHE 34 HZ -0.11 -0.03 -0.06 -0.04 7.32 7.08 2osqA3 GLY 35 H 0.30 0.45 0.31 -0.55 8.43 8.95 2osqA3 GLY 35 HA2 0.10 0.05 0.35 -0.51 4.01 4.00 2osqA3 GLY 35 HA3 0.05 0.01 0.51 -0.51 4.01 4.07 2osqA3 PRO 36 HA 0.13 0.13 0.47 -0.51 4.44 4.65 2osqA3 PRO 36 HB2 0.09 0.04 0.10 -0.04 2.28 2.46 2osqA3 PRO 36 HB3 0.08 0.07 0.11 -0.04 2.02 2.23 2osqA3 PRO 36 HG2 0.12 -0.10 0.14 -0.04 2.03 2.15 2osqA3 PRO 36 HG3 0.07 0.08 0.09 -0.04 2.03 2.24 2osqA3 PRO 36 HD2 0.11 0.06 0.20 -0.04 3.68 4.01 2osqA3 PRO 36 HD3 0.09 0.17 0.18 -0.04 3.65 4.05 2osqA3 MET 37 H 0.12 0.33 0.29 -0.55 8.47 8.66 2osqA3 MET 37 HA -0.20 -0.14 0.44 -0.75 4.52 3.87 2osqA3 MET 37 HB2 -0.12 -0.02 0.09 -0.04 2.15 2.06 2osqA3 MET 37 HB3 -0.37 0.05 -0.09 -0.04 2.03 1.58 2osqA3 MET 37 HG2 -0.96 -0.04 -0.09 -0.04 2.63 1.50 2osqA3 MET 37 HG3 0.08 0.22 0.12 -0.04 2.56 2.94 2osqA3 MET 37 HE3 0.06 0.01 0.05 -0.04 2.10 2.18 2osqA3 LYS 38 H -0.00 -0.05 0.45 -0.55 8.42 8.27 2osqA3 LYS 38 HA 0.01 0.02 0.37 -0.75 4.32 3.97 2osqA3 LYS 38 HB2 0.04 -0.08 -0.17 -0.04 1.87 1.62 2osqA3 LYS 38 HB3 -0.00 0.05 -0.14 -0.04 1.79 1.66 2osqA3 LYS 38 HG2 0.00 -0.02 -0.10 -0.04 1.46 1.30 2osqA3 LYS 38 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2osqA3 LYS 38 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 2osqA3 LYS 38 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 2osqA3 LYS 38 HE2 0.02 -0.00 -0.12 -0.04 2.99 2.84 2osqA3 LYS 38 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2osqA3 GLU 39 H -0.11 0.53 -0.05 -0.55 8.60 8.43 2osqA3 GLU 39 HA -0.06 0.12 0.41 -0.75 4.29 4.01 2osqA3 GLU 39 HB2 -0.03 0.08 -0.43 -0.04 2.09 1.66 2osqA3 GLU 39 HB3 -0.05 -0.09 -0.14 -0.04 1.99 1.67 2osqA3 GLU 39 HG2 -0.03 -0.01 -0.01 -0.04 2.34 2.24 2osqA3 GLU 39 HG3 -0.04 -0.10 0.06 -0.04 2.34 2.23 2osqA3 VAL 40 H -0.06 0.26 0.12 -0.55 8.24 8.01 2osqA3 VAL 40 HA -0.12 0.09 0.82 -0.75 4.13 4.17 2osqA3 VAL 40 HB -0.16 0.03 -0.01 -0.04 2.12 1.94 2osqA3 VAL 40 HG13 -0.27 -0.01 -0.11 -0.04 0.97 0.54 2osqA3 VAL 40 HG23 -0.09 -0.01 -0.01 -0.04 0.95 0.80 2osqA3 LYS 41 H 0.02 0.65 0.23 -0.55 8.42 8.77 2osqA3 LYS 41 HA 0.04 0.17 0.99 -0.75 4.32 4.77 2osqA3 LYS 41 HB2 0.41 -0.04 0.02 -0.04 1.87 2.22 2osqA3 LYS 41 HB3 0.15 0.05 0.00 -0.04 1.79 1.95 2osqA3 LYS 41 HG2 0.06 -0.08 -0.19 -0.04 1.46 1.21 2osqA3 LYS 41 HG3 -0.02 0.04 -0.12 -0.04 1.46 1.33 2osqA3 LYS 41 HD2 0.00 0.15 -0.66 -0.04 1.69 1.15 2osqA3 LYS 41 HD3 -0.02 -0.00 -0.23 -0.04 1.68 1.39 2osqA3 LYS 41 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.87 2osqA3 LYS 41 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 2osqA3 ILE 42 H 0.06 0.22 0.11 -0.55 8.25 8.09 2osqA3 ILE 42 HA 0.04 0.16 0.98 -0.75 4.18 4.60 2osqA3 ILE 42 HB -0.03 0.14 -0.19 -0.04 1.89 1.77 2osqA3 ILE 42 HG12 -0.00 0.04 0.16 -0.04 1.49 1.65 2osqA3 ILE 42 HG13 -0.04 -0.10 0.01 -0.04 1.21 1.03 2osqA3 ILE 42 HG23 -0.17 0.01 -0.32 -0.04 0.93 0.41 2osqA3 ILE 42 HD13 -0.07 -0.02 -0.34 -0.04 0.88 0.41 2osqA3 LEU 43 H 0.15 0.57 0.29 -0.55 8.37 8.83 2osqA3 LEU 43 HA 0.09 0.17 0.97 -0.75 4.35 4.82 2osqA3 LEU 43 HB2 0.53 0.07 -0.02 -0.04 1.64 2.18 2osqA3 LEU 43 HB3 0.24 0.01 0.01 -0.04 1.64 1.86 2osqA3 LEU 43 HG 0.27 -0.18 -0.43 -0.04 1.64 1.26 2osqA3 LEU 43 HD13 0.48 0.00 -0.13 -0.04 0.93 1.24 2osqA3 LEU 43 HD23 0.15 0.01 -0.04 -0.04 0.89 0.97 2osqA3 ASN 44 H -0.01 0.15 0.12 -0.55 8.53 8.25 2osqA3 ASN 44 HA -0.06 0.10 0.45 -0.75 4.76 4.50 2osqA3 ASN 44 HB2 -0.02 -0.01 0.19 -0.04 2.88 2.99 2osqA3 ASN 44 HB3 -0.07 0.01 0.23 -0.04 2.79 2.92 2osqA3 ASN 44 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 2osqA3 ASN 44 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 2osqA3 GLY 45 H -0.18 0.25 0.40 -0.55 8.43 8.35 2osqA3 GLY 45 HA2 -0.25 0.00 0.35 -0.51 4.01 3.61 2osqA3 GLY 45 HA3 -0.73 0.17 0.76 -0.51 4.01 3.70 2osqA3 PHE 46 H -0.33 0.55 0.12 -0.55 8.34 8.13 2osqA3 PHE 46 HA -0.08 0.13 0.38 -0.75 4.62 4.30 2osqA3 PHE 46 HB2 -0.11 0.00 -0.09 -0.04 3.15 2.91 2osqA3 PHE 46 HB3 0.26 0.12 0.09 -0.04 3.06 3.49 2osqA3 PHE 46 HD2 0.15 0.03 -0.17 -0.04 7.28 7.24 2osqA3 PHE 46 HE2 0.12 -0.02 -0.13 -0.04 7.38 7.31 2osqA3 PHE 46 HZ 0.09 -0.00 -0.11 -0.04 7.32 7.26 2osqA3 ALA 47 H -0.33 0.60 0.16 -0.55 8.40 8.29 2osqA3 ALA 47 HA -0.07 0.10 1.02 -0.75 4.34 4.64 2osqA3 ALA 47 HB3 0.06 0.04 0.02 -0.04 1.41 1.48 2osqA3 PHE 48 H 0.01 0.85 0.43 -0.55 8.34 9.08 2osqA3 PHE 48 HA 0.01 0.29 1.05 -0.75 4.62 5.22 2osqA3 PHE 48 HB2 -0.00 -0.10 0.03 -0.04 3.15 3.04 2osqA3 PHE 48 HB3 0.01 -0.02 0.01 -0.04 3.06 3.01 2osqA3 PHE 48 HD2 0.12 -0.05 -0.14 -0.04 7.28 7.16 2osqA3 PHE 48 HE2 0.01 -0.01 -0.15 -0.04 7.38 7.19 2osqA3 PHE 48 HZ -0.30 0.02 -0.13 -0.04 7.32 6.86 2osqA3 VAL 49 H 0.06 0.46 0.28 -0.55 8.24 8.49 2osqA3 VAL 49 HA -0.20 0.12 0.90 -0.75 4.13 4.19 2osqA3 VAL 49 HB -0.44 -0.00 0.11 -0.04 2.12 1.75 2osqA3 VAL 49 HG13 -0.69 0.03 -0.12 -0.04 0.97 0.15 2osqA3 VAL 49 HG23 -0.76 0.02 -0.18 -0.04 0.95 -0.00 2osqA3 GLU 50 H -0.14 0.60 0.13 -0.55 8.60 8.64 2osqA3 GLU 50 HA 0.01 0.04 0.75 -0.75 4.29 4.34 2osqA3 GLU 50 HB2 -0.00 0.00 -0.03 -0.04 2.09 2.03 2osqA3 GLU 50 HB3 -0.04 -0.04 0.06 -0.04 1.99 1.92 2osqA3 GLU 50 HG2 0.01 -0.10 -0.25 -0.04 2.34 1.96 2osqA3 GLU 50 HG3 0.05 0.09 -0.13 -0.04 2.34 2.30 2osqA3 PHE 51 H 0.17 0.13 0.01 -0.55 8.34 8.09 2osqA3 PHE 51 HA 0.04 0.03 0.66 -0.75 4.62 4.58 2osqA3 PHE 51 HB2 0.04 0.00 0.04 -0.04 3.15 3.19 2osqA3 PHE 51 HB3 0.05 -0.09 -0.06 -0.04 3.06 2.92 2osqA3 PHE 51 HD2 0.06 -0.07 -0.33 -0.04 7.28 6.90 2osqA3 PHE 51 HE2 0.24 0.16 -0.07 -0.04 7.38 7.67 2osqA3 PHE 51 HZ 0.46 0.22 0.01 -0.04 7.32 7.98 2osqA3 GLU 52 H 0.24 0.56 0.27 -0.55 8.60 9.13 2osqA3 GLU 52 HA 0.08 0.09 0.47 -0.75 4.29 4.18 2osqA3 GLU 52 HB2 0.12 0.15 0.23 -0.04 2.09 2.54 2osqA3 GLU 52 HB3 0.07 -0.04 0.15 -0.04 1.99 2.13 2osqA3 GLU 52 HG2 0.05 -0.04 0.09 -0.04 2.34 2.39 2osqA3 GLU 52 HG3 0.06 0.12 -0.03 -0.04 2.34 2.45 2osqA3 GLU 53 H 0.19 0.02 -0.56 -0.55 8.60 7.71 2osqA3 GLU 53 HA 0.06 0.21 0.85 -0.75 4.29 4.66 2osqA3 GLU 53 HB2 0.04 0.00 0.04 -0.04 2.09 2.14 2osqA3 GLU 53 HB3 0.02 -0.14 0.01 -0.04 1.99 1.84 2osqA3 GLU 53 HG2 0.03 0.02 0.07 -0.04 2.34 2.43 2osqA3 GLU 53 HG3 0.05 0.11 -0.30 -0.04 2.34 2.16 2osqA3 ALA 54 H 0.06 0.23 0.09 -0.55 8.40 8.24 2osqA3 ALA 54 HA 0.13 0.29 0.43 -0.75 4.34 4.43 2osqA3 ALA 54 HB3 0.06 0.04 0.10 -0.04 1.41 1.58 2osqA3 GLU 55 H 0.02 0.07 -0.17 -0.55 8.60 7.98 2osqA3 GLU 55 HA 0.00 0.11 0.39 -0.75 4.29 4.03 2osqA3 GLU 55 HB2 0.00 -0.00 0.10 -0.04 2.09 2.15 2osqA3 GLU 55 HB3 -0.02 0.00 0.03 -0.04 1.99 1.96 2osqA3 GLU 55 HG2 -0.03 0.04 -0.09 -0.04 2.34 2.23 2osqA3 GLU 55 HG3 -0.01 0.01 0.04 -0.04 2.34 2.35 2osqA3 SER 56 H -0.08 0.04 -0.23 -0.55 8.46 7.65 2osqA3 SER 56 HA -0.27 0.14 0.36 -0.75 4.49 3.96 2osqA3 SER 56 HB2 -0.20 -0.02 0.08 -0.04 3.95 3.76 2osqA3 SER 56 HB3 -1.05 -0.01 -0.20 -0.04 3.93 2.62 2osqA3 ALA 57 H -0.09 0.40 -0.30 -0.55 8.40 7.86 2osqA3 ALA 57 HA 0.07 0.02 0.42 -0.75 4.34 4.10 2osqA3 ALA 57 HB3 0.16 0.01 0.11 -0.04 1.41 1.64 2osqA3 ALA 58 H -0.00 0.78 0.12 -0.55 8.40 8.75 2osqA3 ALA 58 HA -0.21 0.00 0.37 -0.75 4.34 3.75 2osqA3 ALA 58 HB3 0.11 0.04 0.10 -0.04 1.41 1.62 2osqA3 LYS 59 H -0.17 0.49 -0.38 -0.55 8.42 7.80 2osqA3 LYS 59 HA -0.13 0.05 0.49 -0.75 4.32 3.98 2osqA3 LYS 59 HB2 -0.23 0.12 0.17 -0.04 1.87 1.88 2osqA3 LYS 59 HB3 -0.23 0.01 -0.02 -0.04 1.79 1.51 2osqA3 LYS 59 HG2 -0.07 -0.03 0.00 -0.04 1.46 1.32 2osqA3 LYS 59 HG3 -0.06 -0.02 -0.01 -0.04 1.46 1.32 2osqA3 LYS 59 HD2 -0.06 -0.01 0.03 -0.04 1.69 1.61 2osqA3 LYS 59 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2osqA3 LYS 59 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 2osqA3 LYS 59 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2osqA3 ALA 60 H -0.52 0.61 0.04 -0.55 8.40 7.98 2osqA3 ALA 60 HA -1.33 0.00 0.39 -0.75 4.34 2.65 2osqA3 ALA 60 HB3 -0.28 0.02 0.10 -0.04 1.41 1.21 2osqA3 ILE 61 H -0.23 0.50 -0.56 -0.55 8.25 7.42 2osqA3 ILE 61 HA -0.06 -0.04 0.28 -0.75 4.18 3.62 2osqA3 ILE 61 HB -0.22 0.22 0.06 -0.04 1.89 1.91 2osqA3 ILE 61 HG12 -0.26 -0.11 -0.27 -0.04 1.49 0.81 2osqA3 ILE 61 HG13 -0.23 0.10 -0.09 -0.04 1.21 0.96 2osqA3 ILE 61 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.63 2osqA3 ILE 61 HD13 -1.29 -0.03 -0.28 -0.04 0.88 -0.76 2osqA3 GLU 62 H -0.12 0.38 -0.13 -0.55 8.60 8.18 2osqA3 GLU 62 HA 0.05 0.09 0.63 -0.75 4.29 4.31 2osqA3 GLU 62 HB2 -0.04 0.09 0.20 -0.04 2.09 2.29 2osqA3 GLU 62 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 2osqA3 GLU 62 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 2osqA3 GLU 62 HG3 0.01 -0.05 0.05 -0.04 2.34 2.31 2osqA3 GLU 63 H -0.15 0.25 -0.33 -0.55 8.60 7.82 2osqA3 GLU 63 HA 0.01 0.14 0.69 -0.75 4.29 4.37 2osqA3 GLU 63 HB2 -0.33 -0.12 0.13 -0.04 2.09 1.73 2osqA3 GLU 63 HB3 0.26 -0.01 -0.03 -0.04 1.99 2.17 2osqA3 GLU 63 HG2 -0.09 0.04 -0.11 -0.04 2.34 2.14 2osqA3 GLU 63 HG3 -0.23 -0.10 -0.25 -0.04 2.34 1.72 2osqA3 VAL 64 H -0.17 0.40 0.15 -0.55 8.24 8.07 2osqA3 VAL 64 HA -0.05 -0.01 0.28 -0.75 4.13 3.59 2osqA3 VAL 64 HB -0.09 0.05 -0.02 -0.04 2.12 2.02 2osqA3 VAL 64 HG13 -0.13 -0.05 -0.13 -0.04 0.97 0.61 2osqA3 VAL 64 HG23 -0.64 -0.03 0.01 -0.04 0.95 0.25 2osqA3 HIS 65 H 0.06 0.20 -0.62 -0.55 8.41 7.51 2osqA3 HIS 65 HA -0.01 -0.25 0.35 -0.75 4.63 3.96 2osqA3 HIS 65 HB2 -0.01 0.22 0.26 -0.04 3.26 3.69 2osqA3 HIS 65 HB3 -0.02 0.06 0.06 -0.04 3.20 3.26 2osqA3 HIS 65 HD2 0.00 -0.00 0.02 -0.04 6.97 6.95 2osqA3 HIS 65 HE1 0.01 -0.03 0.02 -0.04 7.75 7.70 2osqA3 GLY 66 H 0.01 0.23 0.18 -0.55 8.43 8.30 2osqA3 GLY 66 HA2 -0.16 -0.00 0.41 -0.51 4.01 3.74 2osqA3 GLY 66 HA3 -0.28 0.11 0.70 -0.51 4.01 4.04 2osqA3 LYS 67 H -0.02 0.36 -0.04 -0.55 8.42 8.17 2osqA3 LYS 67 HA -0.00 0.09 0.41 -0.75 4.32 4.06 2osqA3 LYS 67 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 2osqA3 LYS 67 HB3 0.04 -0.11 0.13 -0.04 1.79 1.81 2osqA3 LYS 67 HG2 -0.01 0.26 -0.05 -0.04 1.46 1.62 2osqA3 LYS 67 HG3 -0.02 -0.13 0.04 -0.04 1.46 1.31 2osqA3 LYS 67 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 2osqA3 LYS 67 HD3 0.01 -0.12 0.09 -0.04 1.68 1.62 2osqA3 LYS 67 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 2osqA3 LYS 67 HE3 -0.00 0.23 -0.14 -0.04 2.99 3.04 2osqA3 SER 68 H 0.05 0.19 0.19 -0.55 8.46 8.35 2osqA3 SER 68 HA 0.06 0.26 0.97 -0.75 4.49 5.02 2osqA3 SER 68 HB2 0.03 -0.08 -0.03 -0.04 3.95 3.82 2osqA3 SER 68 HB3 0.02 0.09 -0.07 -0.04 3.93 3.93 2osqA3 PHE 69 H 0.11 0.59 0.19 -0.55 8.34 8.68 2osqA3 PHE 69 HA 0.04 -0.01 0.50 -0.75 4.62 4.39 2osqA3 PHE 69 HB2 0.10 0.20 -0.16 -0.04 3.15 3.25 2osqA3 PHE 69 HB3 0.10 0.04 -0.13 -0.04 3.06 3.02 2osqA3 PHE 69 HD2 0.15 0.08 -0.08 -0.04 7.28 7.38 2osqA3 PHE 69 HE2 0.15 -0.02 -0.05 -0.04 7.38 7.42 2osqA3 PHE 69 HZ 0.04 0.01 -0.01 -0.04 7.32 7.32 2osqA3 ALA 70 H -0.70 0.16 0.13 -0.55 8.40 7.45 2osqA3 ALA 70 HA -0.32 0.01 0.32 -0.75 4.34 3.61 2osqA3 ALA 70 HB3 -0.08 0.07 -0.01 -0.04 1.41 1.35 2osqA3 ASN 71 H -0.11 -0.01 -0.24 -0.55 8.53 7.62 2osqA3 ASN 71 HA -0.04 -0.01 0.22 -0.75 4.76 4.18 2osqA3 ASN 71 HB2 -0.05 0.17 -0.27 -0.04 2.88 2.68 2osqA3 ASN 71 HB3 -0.03 0.02 0.24 -0.04 2.79 2.98 2osqA3 ASN 71 HD21 -0.09 -0.13 -0.23 -0.04 7.03 6.54 2osqA3 ASN 71 HD22 -0.06 0.02 -0.04 -0.04 7.74 7.61 2osqA3 GLN 72 H -0.00 0.06 -0.34 -0.55 8.47 7.64 2osqA3 GLN 72 HA -0.01 0.11 0.57 -0.75 4.36 4.28 2osqA3 GLN 72 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.16 2osqA3 GLN 72 HB3 -0.01 0.07 -0.37 -0.04 2.02 1.67 2osqA3 GLN 72 HG2 0.03 0.11 -0.13 -0.04 2.40 2.37 2osqA3 GLN 72 HG3 -0.02 0.09 -0.32 -0.04 2.39 2.10 2osqA3 GLN 72 HE21 -0.09 0.02 -0.11 -0.04 6.97 6.75 2osqA3 GLN 72 HE22 -0.05 0.00 -0.04 -0.04 7.69 7.56 2osqA3 PRO 73 HA 0.01 0.24 0.58 -0.51 4.44 4.76 2osqA3 PRO 73 HB2 -0.01 0.08 0.04 -0.04 2.28 2.35 2osqA3 PRO 73 HB3 -0.01 0.02 0.12 -0.04 2.02 2.10 2osqA3 PRO 73 HG2 -0.00 0.02 0.14 -0.04 2.03 2.14 2osqA3 PRO 73 HG3 -0.00 0.01 0.10 -0.04 2.03 2.09 2osqA3 PRO 73 HD2 -0.01 0.10 0.22 -0.04 3.68 3.95 2osqA3 PRO 73 HD3 -0.00 0.10 0.15 -0.04 3.65 3.86 2osqA3 LEU 74 H 0.02 0.68 0.11 -0.55 8.37 8.64 2osqA3 LEU 74 HA -0.06 0.09 0.43 -0.75 4.35 4.06 2osqA3 LEU 74 HB2 0.03 -0.00 -0.09 -0.04 1.64 1.55 2osqA3 LEU 74 HB3 0.02 -0.05 -0.06 -0.04 1.64 1.51 2osqA3 LEU 74 HG 0.13 0.03 -0.28 -0.04 1.64 1.48 2osqA3 LEU 74 HD13 0.13 0.02 -0.18 -0.04 0.93 0.86 2osqA3 LEU 74 HD23 -0.16 -0.01 -0.13 -0.04 0.89 0.55 2osqA3 GLU 75 H -0.07 0.13 0.13 -0.55 8.60 8.24 2osqA3 GLU 75 HA 0.19 0.04 0.75 -0.75 4.29 4.51 2osqA3 GLU 75 HB2 0.06 0.15 -0.14 -0.04 2.09 2.11 2osqA3 GLU 75 HB3 -0.03 -0.05 0.03 -0.04 1.99 1.90 2osqA3 GLU 75 HG2 0.02 -0.02 -0.29 -0.04 2.34 2.00 2osqA3 GLU 75 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 2osqA3 VAL 76 H 0.08 0.24 0.16 -0.55 8.24 8.18 2osqA3 VAL 76 HA -0.04 0.40 0.98 -0.75 4.13 4.71 2osqA3 VAL 76 HB 0.07 0.08 -0.02 -0.04 2.12 2.21 2osqA3 VAL 76 HG13 0.16 0.00 -0.26 -0.04 0.97 0.83 2osqA3 VAL 76 HG23 0.17 0.02 -0.48 -0.04 0.95 0.63 2osqA3 VAL 77 H 0.09 0.55 0.30 -0.55 8.24 8.64 2osqA3 VAL 77 HA -0.01 0.21 0.76 -0.75 4.13 4.34 2osqA3 VAL 77 HB 0.08 -0.04 0.10 -0.04 2.12 2.22 2osqA3 VAL 77 HG13 -0.01 0.08 -0.23 -0.04 0.97 0.77 2osqA3 VAL 77 HG23 0.29 -0.00 -0.16 -0.04 0.95 1.04 2osqA3 TYR 78 H 0.16 0.18 0.13 -0.55 8.29 8.21 2osqA3 TYR 78 HA 0.09 0.20 0.67 -0.75 4.56 4.75 2osqA3 TYR 78 HB2 0.03 -0.01 0.21 -0.04 3.06 3.24 2osqA3 TYR 78 HB3 0.03 -0.05 0.10 -0.04 2.98 3.03 2osqA3 TYR 78 HD2 0.04 0.05 0.05 -0.04 7.15 7.24 2osqA3 TYR 78 HE2 0.03 -0.08 -0.13 -0.04 6.85 6.63 2osqA3 SER 79 H 0.24 0.30 0.21 -0.55 8.46 8.67 2osqA3 SER 79 HA 0.17 -0.02 0.28 -0.75 4.49 4.18 2osqA3 SER 79 HB2 0.15 0.00 -0.09 -0.04 3.95 3.97 2osqA3 SER 79 HB3 0.24 0.02 -0.08 -0.04 3.93 4.06 2osqA3 LYS 80 H 0.02 0.08 0.08 -0.55 8.42 8.05 2osqA3 LYS 80 HA 0.01 0.28 0.31 -0.75 4.32 4.18 2osqA3 LYS 80 HB2 -0.02 0.05 0.06 -0.04 1.87 1.92 2osqA3 LYS 80 HB3 -0.01 0.04 0.04 -0.04 1.79 1.81 2osqA3 LYS 80 HG2 -0.07 -0.04 0.06 -0.04 1.46 1.37 2osqA3 LYS 80 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.36 2osqA3 LYS 80 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 2osqA3 LYS 80 HD3 -0.06 0.01 -0.00 -0.04 1.68 1.58 2osqA3 LYS 80 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.86 2osqA3 LYS 80 HE3 -0.11 -0.02 -0.02 -0.04 2.99 2.81