============================================================================= 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 7.468 -19.415 10.737 -99.200 -91.000 PHE 12 1.000 9.043 -29.091 12.649 -99.200 -91.000 PHE 25 1.000 11.127 -28.296 4.936 -99.200 -91.000 PHE 28 1.000 9.937 -30.467 -1.122 -99.200 -91.000 PHE 40 1.000 11.490 -19.128 17.204 -99.200 -91.000 PHE 42 1.000 13.475 -19.401 11.751 -99.200 -91.000 PHE 45 1.000 14.926 -26.453 0.142 -99.200 -91.000 HIS 59 0.900 0.093 -24.667 3.714 -99.200 -91.000 PHE 63 1.000 7.798 -33.996 12.477 -99.200 -91.000 TYR 72 0.840 9.000 -17.690 -0.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2osqA4 GLU 7 HA -0.04 -0.04 0.21 -0.75 4.29 3.66 2osqA4 GLU 7 HB2 -0.03 -0.08 0.08 -0.04 2.09 2.01 2osqA4 GLU 7 HB3 -0.02 -0.01 -0.06 -0.04 1.99 1.86 2osqA4 GLU 7 HG2 -0.02 0.00 0.05 -0.04 2.34 2.32 2osqA4 GLU 7 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.29 2osqA4 LEU 8 H -0.10 0.07 0.07 -0.55 8.37 7.86 2osqA4 LEU 8 HA -0.06 0.07 0.35 -0.75 4.35 3.95 2osqA4 LEU 8 HB2 -0.82 -0.02 0.14 -0.04 1.64 0.90 2osqA4 LEU 8 HB3 -0.16 -0.04 0.13 -0.04 1.64 1.52 2osqA4 LEU 8 HG -0.22 -0.00 0.06 -0.04 1.64 1.44 2osqA4 LEU 8 HD13 -0.61 0.02 -0.24 -0.04 0.93 0.06 2osqA4 LEU 8 HD23 -0.22 -0.02 0.03 -0.04 0.89 0.64 2osqA4 SER 9 H -0.10 0.08 0.02 -0.55 8.46 7.92 2osqA4 SER 9 HA -0.06 0.22 0.76 -0.75 4.49 4.66 2osqA4 SER 9 HB2 0.12 0.24 0.03 -0.04 3.95 4.29 2osqA4 SER 9 HB3 0.06 -0.25 -0.00 -0.04 3.93 3.69 2osqA4 ASN 10 H 0.01 0.12 0.11 -0.55 8.53 8.23 2osqA4 ASN 10 HA 0.02 0.18 0.66 -0.75 4.76 4.87 2osqA4 ASN 10 HB2 0.00 0.06 0.10 -0.04 2.88 3.00 2osqA4 ASN 10 HB3 0.04 -0.01 0.08 -0.04 2.79 2.86 2osqA4 ASN 10 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 2osqA4 ASN 10 HD22 -0.01 0.08 0.01 -0.04 7.74 7.78 2osqA4 THR 11 H 0.09 0.11 -0.01 -0.55 8.28 7.92 2osqA4 THR 11 HA 0.18 0.13 0.84 -0.75 4.39 4.79 2osqA4 THR 11 HB 0.11 0.09 0.07 -0.04 4.32 4.55 2osqA4 THR 11 HG23 0.11 -0.04 -0.40 -0.04 1.22 0.85 2osqA4 ARG 12 H 0.20 0.24 -0.09 -0.55 8.46 8.27 2osqA4 ARG 12 HA 0.09 0.03 0.41 -0.75 4.34 4.11 2osqA4 ARG 12 HB2 0.09 0.02 -0.48 -0.04 1.90 1.48 2osqA4 ARG 12 HB3 0.14 0.16 0.01 -0.04 1.80 2.07 2osqA4 ARG 12 HG2 0.07 -0.09 -0.12 -0.04 1.67 1.49 2osqA4 ARG 12 HG3 0.02 0.02 0.05 -0.04 1.67 1.73 2osqA4 ARG 12 HD2 -0.02 0.05 -0.07 -0.04 3.22 3.14 2osqA4 ARG 12 HD3 -0.01 -0.04 -0.26 -0.04 3.22 2.87 2osqA4 LEU 13 H 0.08 0.46 0.23 -0.55 8.37 8.59 2osqA4 LEU 13 HA 0.08 0.26 1.18 -0.75 4.35 5.12 2osqA4 LEU 13 HB2 0.02 -0.07 0.16 -0.04 1.64 1.71 2osqA4 LEU 13 HB3 0.10 0.07 0.00 -0.04 1.64 1.76 2osqA4 LEU 13 HG 0.16 0.16 0.07 -0.04 1.64 1.98 2osqA4 LEU 13 HD13 0.42 -0.01 -0.05 -0.04 0.93 1.25 2osqA4 LEU 13 HD23 -0.03 -0.02 -0.27 -0.04 0.89 0.54 2osqA4 PHE 14 H 0.24 0.73 0.36 -0.55 8.34 9.12 2osqA4 PHE 14 HA 0.10 0.24 1.03 -0.75 4.62 5.23 2osqA4 PHE 14 HB2 0.31 -0.06 0.07 -0.04 3.15 3.43 2osqA4 PHE 14 HB3 0.12 -0.04 0.04 -0.04 3.06 3.15 2osqA4 PHE 14 HD2 -0.10 0.01 -0.00 -0.04 7.28 7.15 2osqA4 PHE 14 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 2osqA4 PHE 14 HZ 0.04 -0.01 -0.07 -0.04 7.32 7.24 2osqA4 VAL 15 H -0.18 0.56 0.24 -0.55 8.24 8.32 2osqA4 VAL 15 HA -0.36 0.32 0.99 -0.75 4.13 4.32 2osqA4 VAL 15 HB 0.13 0.00 -0.00 -0.04 2.12 2.21 2osqA4 VAL 15 HG13 0.10 0.06 0.02 -0.04 0.97 1.11 2osqA4 VAL 15 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.68 2osqA4 ARG 16 H -0.37 0.18 0.23 -0.55 8.46 7.94 2osqA4 ARG 16 HA -0.25 0.13 0.54 -0.75 4.34 4.01 2osqA4 ARG 16 HB2 -0.33 -0.11 0.16 -0.04 1.90 1.58 2osqA4 ARG 16 HB3 -0.30 0.12 0.00 -0.04 1.80 1.58 2osqA4 ARG 16 HG2 -0.13 0.02 0.02 -0.04 1.67 1.54 2osqA4 ARG 16 HG3 -0.09 0.03 0.07 -0.04 1.67 1.64 2osqA4 ARG 16 HD2 -0.27 0.02 -0.13 -0.04 3.22 2.80 2osqA4 ARG 16 HD3 -0.33 0.11 -0.04 -0.04 3.22 2.92 2osqA4 PRO 17 HA -0.07 -0.07 0.24 -0.51 4.44 4.02 2osqA4 PRO 17 HB2 -0.09 0.03 -0.06 -0.04 2.28 2.12 2osqA4 PRO 17 HB3 -0.11 0.04 -0.06 -0.04 2.02 1.85 2osqA4 PRO 17 HG2 -0.10 0.01 0.10 -0.04 2.03 2.00 2osqA4 PRO 17 HG3 -0.04 0.07 0.10 -0.04 2.03 2.11 2osqA4 PRO 17 HD2 -0.13 0.07 0.19 -0.04 3.68 3.77 2osqA4 PRO 17 HD3 -0.00 0.22 0.21 -0.04 3.65 4.04 2osqA4 PHE 18 H 0.16 0.06 0.12 -0.55 8.34 8.13 2osqA4 PHE 18 HA -0.04 0.20 0.61 -0.75 4.62 4.63 2osqA4 PHE 18 HB2 -0.09 -0.08 0.01 -0.04 3.15 2.95 2osqA4 PHE 18 HB3 -0.06 -0.02 -0.11 -0.04 3.06 2.83 2osqA4 PHE 18 HD2 -0.59 -0.04 -0.06 -0.04 7.28 6.55 2osqA4 PHE 18 HE2 -0.53 -0.03 -0.09 -0.04 7.38 6.68 2osqA4 PHE 18 HZ -0.13 -0.03 -0.09 -0.04 7.32 7.03 2osqA4 PRO 19 HA 0.07 0.18 0.34 -0.51 4.44 4.52 2osqA4 PRO 19 HB2 0.10 -0.16 0.18 -0.04 2.28 2.36 2osqA4 PRO 19 HB3 0.09 0.16 0.12 -0.04 2.02 2.35 2osqA4 PRO 19 HG2 0.30 -0.12 -0.06 -0.04 2.03 2.11 2osqA4 PRO 19 HG3 0.23 0.10 0.04 -0.04 2.03 2.37 2osqA4 PRO 19 HD2 0.51 0.07 0.04 -0.04 3.68 4.25 2osqA4 PRO 19 HD3 0.21 0.29 0.10 -0.04 3.65 4.21 2osqA4 LEU 20 H 0.06 0.19 0.13 -0.55 8.37 8.20 2osqA4 LEU 20 HA 0.04 0.12 0.37 -0.75 4.35 4.12 2osqA4 LEU 20 HB2 0.03 0.04 0.09 -0.04 1.64 1.75 2osqA4 LEU 20 HB3 0.03 0.04 0.14 -0.04 1.64 1.80 2osqA4 LEU 20 HG 0.05 -0.13 0.07 -0.04 1.64 1.59 2osqA4 LEU 20 HD13 0.03 0.00 -0.17 -0.04 0.93 0.75 2osqA4 LEU 20 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 2osqA4 ASP 21 H 0.12 -0.01 -0.76 -0.55 8.40 7.20 2osqA4 ASP 21 HA 0.06 0.16 0.52 -0.75 4.63 4.62 2osqA4 ASP 21 HB2 0.21 -0.02 -0.01 -0.04 2.71 2.85 2osqA4 ASP 21 HB3 0.19 -0.03 0.14 -0.04 2.70 2.97 2osqA4 VAL 22 H 0.07 0.37 -0.81 -0.55 8.24 7.33 2osqA4 VAL 22 HA -0.08 -0.00 0.45 -0.75 4.13 3.74 2osqA4 VAL 22 HB 0.14 0.09 -0.13 -0.04 2.12 2.17 2osqA4 VAL 22 HG13 0.03 0.01 -0.01 -0.04 0.97 0.95 2osqA4 VAL 22 HG23 0.02 -0.03 -0.20 -0.04 0.95 0.70 2osqA4 GLN 23 H -0.15 0.34 0.28 -0.55 8.47 8.39 2osqA4 GLN 23 HA -0.06 0.23 0.68 -0.75 4.36 4.46 2osqA4 GLN 23 HB2 -0.03 -0.11 0.14 -0.04 2.15 2.10 2osqA4 GLN 23 HB3 -0.01 0.20 -0.21 -0.04 2.02 1.95 2osqA4 GLN 23 HG2 -0.01 0.25 -0.09 -0.04 2.40 2.51 2osqA4 GLN 23 HG3 -0.02 -0.34 -0.09 -0.04 2.39 1.89 2osqA4 GLN 23 HE21 0.01 0.08 -0.19 -0.04 6.97 6.83 2osqA4 GLN 23 HE22 0.01 0.03 -0.05 -0.04 7.69 7.64 2osqA4 GLU 24 H -0.05 0.26 0.15 -0.55 8.60 8.41 2osqA4 GLU 24 HA -0.11 0.11 0.42 -0.75 4.29 3.95 2osqA4 GLU 24 HB2 -0.06 0.04 0.06 -0.04 2.09 2.10 2osqA4 GLU 24 HB3 -0.05 0.08 0.09 -0.04 1.99 2.07 2osqA4 GLU 24 HG2 -0.03 -0.02 0.10 -0.04 2.34 2.35 2osqA4 GLU 24 HG3 -0.03 0.02 -0.20 -0.04 2.34 2.09 2osqA4 SER 25 H -0.04 0.07 -0.28 -0.55 8.46 7.67 2osqA4 SER 25 HA -0.01 0.11 0.35 -0.75 4.49 4.19 2osqA4 SER 25 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 2osqA4 SER 25 HB3 0.01 0.02 0.02 -0.04 3.93 3.93 2osqA4 GLU 26 H -0.04 0.19 -0.21 -0.55 8.60 7.99 2osqA4 GLU 26 HA 0.08 0.11 0.46 -0.75 4.29 4.19 2osqA4 GLU 26 HB2 0.11 0.03 0.00 -0.04 2.09 2.20 2osqA4 GLU 26 HB3 0.21 0.02 0.09 -0.04 1.99 2.27 2osqA4 GLU 26 HG2 -0.12 -0.03 0.20 -0.04 2.34 2.36 2osqA4 GLU 26 HG3 -0.32 -0.01 0.13 -0.04 2.34 2.10 2osqA4 LEU 27 H -0.13 0.21 -0.23 -0.55 8.37 7.67 2osqA4 LEU 27 HA 0.08 0.06 0.38 -0.75 4.35 4.12 2osqA4 LEU 27 HB2 -0.14 0.07 0.13 -0.04 1.64 1.66 2osqA4 LEU 27 HB3 -0.27 0.00 0.01 -0.04 1.64 1.34 2osqA4 LEU 27 HG -0.26 0.13 -0.02 -0.04 1.64 1.44 2osqA4 LEU 27 HD13 -0.25 -0.02 -0.11 -0.04 0.93 0.52 2osqA4 LEU 27 HD23 -0.52 -0.02 -0.07 -0.04 0.89 0.24 2osqA4 ASN 28 H -0.01 0.63 -0.18 -0.55 8.53 8.43 2osqA4 ASN 28 HA 0.06 0.08 0.46 -0.75 4.76 4.61 2osqA4 ASN 28 HB2 0.00 0.11 0.13 -0.04 2.88 3.08 2osqA4 ASN 28 HB3 0.02 0.00 -0.04 -0.04 2.79 2.74 2osqA4 ASN 28 HD21 -0.04 0.27 0.04 -0.04 7.03 7.26 2osqA4 ASN 28 HD22 -0.05 -0.03 -0.05 -0.04 7.74 7.57 2osqA4 GLU 29 H 0.05 0.40 -0.14 -0.55 8.60 8.37 2osqA4 GLU 29 HA 0.03 0.06 0.48 -0.75 4.29 4.10 2osqA4 GLU 29 HB2 0.06 0.01 0.16 -0.04 2.09 2.27 2osqA4 GLU 29 HB3 0.04 -0.03 0.10 -0.04 1.99 2.06 2osqA4 GLU 29 HG2 0.02 0.00 0.10 -0.04 2.34 2.42 2osqA4 GLU 29 HG3 0.03 -0.08 -0.00 -0.04 2.34 2.24 2osqA4 ILE 30 H 0.14 0.18 -0.54 -0.55 8.25 7.47 2osqA4 ILE 30 HA 0.02 0.16 0.81 -0.75 4.18 4.43 2osqA4 ILE 30 HB 0.27 -0.02 0.15 -0.04 1.89 2.25 2osqA4 ILE 30 HG12 0.16 -0.01 -0.00 -0.04 1.49 1.59 2osqA4 ILE 30 HG13 0.15 -0.03 -0.07 -0.04 1.21 1.23 2osqA4 ILE 30 HG23 -0.16 -0.01 -0.13 -0.04 0.93 0.59 2osqA4 ILE 30 HD13 0.21 -0.06 -0.10 -0.04 0.88 0.89 2osqA4 PHE 31 H 0.48 0.59 0.11 -0.55 8.34 8.97 2osqA4 PHE 31 HA 0.57 0.11 0.48 -0.75 4.62 5.02 2osqA4 PHE 31 HB2 0.07 0.19 0.11 -0.04 3.15 3.47 2osqA4 PHE 31 HB3 0.40 -0.10 0.08 -0.04 3.06 3.41 2osqA4 PHE 31 HD2 0.22 0.05 0.07 -0.04 7.28 7.58 2osqA4 PHE 31 HE2 0.06 -0.02 -0.10 -0.04 7.38 7.27 2osqA4 PHE 31 HZ 0.05 -0.02 -0.14 -0.04 7.32 7.18 2osqA4 GLY 32 H 0.15 0.06 -0.72 -0.55 8.43 7.38 2osqA4 GLY 32 HA2 0.15 -0.09 0.44 -0.51 4.01 4.00 2osqA4 GLY 32 HA3 0.06 0.14 0.32 -0.51 4.01 4.02 2osqA4 PRO 33 HA -0.09 0.01 0.34 -0.51 4.44 4.19 2osqA4 PRO 33 HB2 -0.35 0.01 0.20 -0.04 2.28 2.09 2osqA4 PRO 33 HB3 -0.15 -0.03 0.08 -0.04 2.02 1.88 2osqA4 PRO 33 HG2 -0.58 0.11 -0.00 -0.04 2.03 1.52 2osqA4 PRO 33 HG3 -0.20 0.02 0.05 -0.04 2.03 1.85 2osqA4 PRO 33 HD2 -0.11 0.15 -0.48 -0.04 3.68 3.20 2osqA4 PRO 33 HD3 -0.07 0.09 -0.01 -0.04 3.65 3.62 2osqA4 PHE 34 H 0.11 0.65 0.15 -0.55 8.34 8.70 2osqA4 PHE 34 HA -0.06 0.08 0.66 -0.75 4.62 4.56 2osqA4 PHE 34 HB2 0.21 0.32 -0.05 -0.04 3.15 3.59 2osqA4 PHE 34 HB3 -0.37 -0.10 -0.00 -0.04 3.06 2.54 2osqA4 PHE 34 HD2 0.05 -0.07 0.07 -0.04 7.28 7.29 2osqA4 PHE 34 HE2 -0.17 -0.03 -0.04 -0.04 7.38 7.10 2osqA4 PHE 34 HZ -0.10 -0.03 -0.07 -0.04 7.32 7.08 2osqA4 GLY 35 H 0.32 0.45 0.31 -0.55 8.43 8.97 2osqA4 GLY 35 HA2 0.11 0.05 0.35 -0.51 4.01 4.01 2osqA4 GLY 35 HA3 0.06 -0.00 0.49 -0.51 4.01 4.05 2osqA4 PRO 36 HA 0.13 0.12 0.47 -0.51 4.44 4.65 2osqA4 PRO 36 HB2 0.09 0.04 0.09 -0.04 2.28 2.46 2osqA4 PRO 36 HB3 0.08 0.07 0.11 -0.04 2.02 2.23 2osqA4 PRO 36 HG2 0.12 -0.09 0.12 -0.04 2.03 2.14 2osqA4 PRO 36 HG3 0.07 0.09 0.09 -0.04 2.03 2.24 2osqA4 PRO 36 HD2 0.11 0.06 0.20 -0.04 3.68 4.00 2osqA4 PRO 36 HD3 0.09 0.17 0.18 -0.04 3.65 4.05 2osqA4 MET 37 H 0.13 0.33 0.29 -0.55 8.47 8.66 2osqA4 MET 37 HA -0.15 -0.15 0.44 -0.75 4.52 3.90 2osqA4 MET 37 HB2 -0.10 -0.02 0.09 -0.04 2.15 2.09 2osqA4 MET 37 HB3 -0.33 0.05 -0.09 -0.04 2.03 1.62 2osqA4 MET 37 HG2 -0.95 -0.04 -0.08 -0.04 2.63 1.51 2osqA4 MET 37 HG3 0.08 0.22 0.12 -0.04 2.56 2.94 2osqA4 MET 37 HE3 0.07 0.02 0.06 -0.04 2.10 2.21 2osqA4 LYS 38 H 0.01 -0.05 0.43 -0.55 8.42 8.25 2osqA4 LYS 38 HA 0.01 0.03 0.38 -0.75 4.32 3.99 2osqA4 LYS 38 HB2 0.04 -0.07 -0.04 -0.04 1.87 1.76 2osqA4 LYS 38 HB3 0.01 0.10 -0.21 -0.04 1.79 1.65 2osqA4 LYS 38 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.34 2osqA4 LYS 38 HG3 -0.00 -0.01 -0.25 -0.04 1.46 1.16 2osqA4 LYS 38 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2osqA4 LYS 38 HD3 0.01 0.02 0.13 -0.04 1.68 1.80 2osqA4 LYS 38 HE2 0.03 -0.01 0.06 -0.04 2.99 3.04 2osqA4 LYS 38 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 2osqA4 GLU 39 H -0.09 0.57 -0.02 -0.55 8.60 8.51 2osqA4 GLU 39 HA -0.05 0.12 0.43 -0.75 4.29 4.04 2osqA4 GLU 39 HB2 -0.03 0.06 -0.42 -0.04 2.09 1.66 2osqA4 GLU 39 HB3 -0.04 -0.09 -0.13 -0.04 1.99 1.68 2osqA4 GLU 39 HG2 -0.02 -0.01 -0.02 -0.04 2.34 2.24 2osqA4 GLU 39 HG3 -0.03 -0.10 0.06 -0.04 2.34 2.24 2osqA4 VAL 40 H -0.05 0.26 0.12 -0.55 8.24 8.02 2osqA4 VAL 40 HA -0.11 0.10 0.87 -0.75 4.13 4.24 2osqA4 VAL 40 HB -0.13 0.01 -0.02 -0.04 2.12 1.95 2osqA4 VAL 40 HG13 -0.23 -0.00 -0.11 -0.04 0.97 0.58 2osqA4 VAL 40 HG23 -0.07 -0.00 -0.00 -0.04 0.95 0.83 2osqA4 LYS 41 H 0.02 0.72 0.28 -0.55 8.42 8.89 2osqA4 LYS 41 HA 0.05 0.17 1.00 -0.75 4.32 4.78 2osqA4 LYS 41 HB2 0.41 -0.04 0.02 -0.04 1.87 2.22 2osqA4 LYS 41 HB3 0.16 0.04 0.00 -0.04 1.79 1.96 2osqA4 LYS 41 HG2 0.07 -0.07 -0.19 -0.04 1.46 1.23 2osqA4 LYS 41 HG3 0.02 0.04 -0.11 -0.04 1.46 1.37 2osqA4 LYS 41 HD2 0.01 0.16 -0.66 -0.04 1.69 1.17 2osqA4 LYS 41 HD3 -0.01 -0.01 -0.22 -0.04 1.68 1.40 2osqA4 LYS 41 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2osqA4 LYS 41 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 2osqA4 ILE 42 H 0.06 0.22 0.11 -0.55 8.25 8.09 2osqA4 ILE 42 HA 0.02 0.15 0.99 -0.75 4.18 4.59 2osqA4 ILE 42 HB -0.03 0.12 -0.17 -0.04 1.89 1.78 2osqA4 ILE 42 HG12 -0.00 0.04 0.15 -0.04 1.49 1.63 2osqA4 ILE 42 HG13 -0.04 -0.11 -0.02 -0.04 1.21 1.00 2osqA4 ILE 42 HG23 -0.15 0.02 -0.28 -0.04 0.93 0.48 2osqA4 ILE 42 HD13 -0.06 -0.00 -0.37 -0.04 0.88 0.40 2osqA4 LEU 43 H 0.12 0.57 0.28 -0.55 8.37 8.79 2osqA4 LEU 43 HA 0.08 0.16 0.98 -0.75 4.35 4.81 2osqA4 LEU 43 HB2 0.55 0.06 -0.03 -0.04 1.64 2.18 2osqA4 LEU 43 HB3 0.25 0.02 0.01 -0.04 1.64 1.87 2osqA4 LEU 43 HG 0.27 -0.17 -0.42 -0.04 1.64 1.28 2osqA4 LEU 43 HD13 0.47 0.00 -0.13 -0.04 0.93 1.23 2osqA4 LEU 43 HD23 0.15 0.03 -0.07 -0.04 0.89 0.96 2osqA4 ASN 44 H -0.01 0.15 0.13 -0.55 8.53 8.25 2osqA4 ASN 44 HA -0.07 0.07 0.43 -0.75 4.76 4.43 2osqA4 ASN 44 HB2 -0.03 -0.01 0.19 -0.04 2.88 2.99 2osqA4 ASN 44 HB3 -0.08 0.01 0.22 -0.04 2.79 2.90 2osqA4 ASN 44 HD21 -0.01 -0.00 0.02 -0.04 7.03 7.00 2osqA4 ASN 44 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.66 2osqA4 GLY 45 H -0.19 0.19 0.37 -0.55 8.43 8.26 2osqA4 GLY 45 HA2 -0.27 -0.00 0.36 -0.51 4.01 3.59 2osqA4 GLY 45 HA3 -0.76 0.18 0.80 -0.51 4.01 3.72 2osqA4 PHE 46 H -0.34 0.65 0.15 -0.55 8.34 8.25 2osqA4 PHE 46 HA -0.02 0.12 0.37 -0.75 4.62 4.35 2osqA4 PHE 46 HB2 -0.27 -0.00 -0.08 -0.04 3.15 2.75 2osqA4 PHE 46 HB3 0.15 0.12 0.09 -0.04 3.06 3.37 2osqA4 PHE 46 HD2 0.05 0.02 -0.15 -0.04 7.28 7.16 2osqA4 PHE 46 HE2 0.09 -0.03 -0.13 -0.04 7.38 7.27 2osqA4 PHE 46 HZ 0.07 -0.00 -0.10 -0.04 7.32 7.24 2osqA4 ALA 47 H -0.10 0.63 0.16 -0.55 8.40 8.54 2osqA4 ALA 47 HA -0.16 0.10 1.06 -0.75 4.34 4.59 2osqA4 ALA 47 HB3 0.09 0.03 0.01 -0.04 1.41 1.50 2osqA4 PHE 48 H -0.04 0.85 0.43 -0.55 8.34 9.02 2osqA4 PHE 48 HA 0.04 0.33 1.04 -0.75 4.62 5.28 2osqA4 PHE 48 HB2 -0.01 -0.09 0.04 -0.04 3.15 3.05 2osqA4 PHE 48 HB3 0.00 -0.03 -0.02 -0.04 3.06 2.97 2osqA4 PHE 48 HD2 0.09 -0.05 -0.12 -0.04 7.28 7.15 2osqA4 PHE 48 HE2 -0.12 -0.00 -0.14 -0.04 7.38 7.07 2osqA4 PHE 48 HZ -0.54 0.02 -0.15 -0.04 7.32 6.61 2osqA4 VAL 49 H 0.05 0.50 0.30 -0.55 8.24 8.54 2osqA4 VAL 49 HA -0.20 0.13 0.99 -0.75 4.13 4.31 2osqA4 VAL 49 HB -0.43 -0.01 0.15 -0.04 2.12 1.78 2osqA4 VAL 49 HG13 -0.69 0.03 -0.12 -0.04 0.97 0.16 2osqA4 VAL 49 HG23 -0.77 0.03 -0.17 -0.04 0.95 -0.01 2osqA4 GLU 50 H -0.13 0.55 0.11 -0.55 8.60 8.58 2osqA4 GLU 50 HA 0.01 0.05 0.69 -0.75 4.29 4.29 2osqA4 GLU 50 HB2 -0.01 -0.01 -0.03 -0.04 2.09 1.99 2osqA4 GLU 50 HB3 -0.04 -0.05 0.07 -0.04 1.99 1.93 2osqA4 GLU 50 HG2 0.01 -0.08 -0.26 -0.04 2.34 1.97 2osqA4 GLU 50 HG3 0.04 0.20 -0.07 -0.04 2.34 2.47 2osqA4 PHE 51 H 0.17 0.13 0.01 -0.55 8.34 8.10 2osqA4 PHE 51 HA 0.04 0.03 0.62 -0.75 4.62 4.55 2osqA4 PHE 51 HB2 0.04 0.00 0.04 -0.04 3.15 3.19 2osqA4 PHE 51 HB3 0.05 -0.09 -0.06 -0.04 3.06 2.92 2osqA4 PHE 51 HD2 0.06 -0.06 -0.31 -0.04 7.28 6.92 2osqA4 PHE 51 HE2 0.25 0.15 -0.05 -0.04 7.38 7.69 2osqA4 PHE 51 HZ 0.47 0.23 0.02 -0.04 7.32 8.00 2osqA4 GLU 52 H 0.26 0.55 0.26 -0.55 8.60 9.12 2osqA4 GLU 52 HA 0.08 0.11 0.52 -0.75 4.29 4.24 2osqA4 GLU 52 HB2 0.08 0.07 0.17 -0.04 2.09 2.37 2osqA4 GLU 52 HB3 0.11 0.01 0.15 -0.04 1.99 2.22 2osqA4 GLU 52 HG2 0.06 -0.04 0.10 -0.04 2.34 2.42 2osqA4 GLU 52 HG3 0.05 -0.01 0.18 -0.04 2.34 2.52 2osqA4 GLU 53 H 0.20 0.02 -0.56 -0.55 8.60 7.71 2osqA4 GLU 53 HA 0.06 0.20 0.81 -0.75 4.29 4.61 2osqA4 GLU 53 HB2 0.04 -0.00 0.04 -0.04 2.09 2.13 2osqA4 GLU 53 HB3 0.02 -0.14 0.02 -0.04 1.99 1.84 2osqA4 GLU 53 HG2 0.06 0.09 -0.28 -0.04 2.34 2.16 2osqA4 GLU 53 HG3 0.03 0.02 0.00 -0.04 2.34 2.36 2osqA4 ALA 54 H 0.05 0.24 0.09 -0.55 8.40 8.23 2osqA4 ALA 54 HA 0.10 0.33 0.44 -0.75 4.34 4.45 2osqA4 ALA 54 HB3 0.05 0.04 0.11 -0.04 1.41 1.58 2osqA4 GLU 55 H 0.01 0.07 -0.21 -0.55 8.60 7.92 2osqA4 GLU 55 HA -0.00 0.11 0.38 -0.75 4.29 4.03 2osqA4 GLU 55 HB2 -0.00 0.01 0.09 -0.04 2.09 2.15 2osqA4 GLU 55 HB3 -0.02 -0.03 0.05 -0.04 1.99 1.95 2osqA4 GLU 55 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.29 2osqA4 GLU 55 HG3 -0.03 0.02 -0.09 -0.04 2.34 2.19 2osqA4 SER 56 H -0.08 0.05 -0.20 -0.55 8.46 7.68 2osqA4 SER 56 HA -0.28 0.14 0.36 -0.75 4.49 3.95 2osqA4 SER 56 HB2 -0.18 -0.02 0.09 -0.04 3.95 3.80 2osqA4 SER 56 HB3 -0.44 -0.04 -0.01 -0.04 3.93 3.40 2osqA4 ALA 57 H -0.11 0.41 -0.32 -0.55 8.40 7.84 2osqA4 ALA 57 HA 0.06 0.02 0.44 -0.75 4.34 4.11 2osqA4 ALA 57 HB3 0.17 0.02 0.11 -0.04 1.41 1.66 2osqA4 ALA 58 H -0.00 0.78 0.12 -0.55 8.40 8.76 2osqA4 ALA 58 HA -0.15 0.01 0.37 -0.75 4.34 3.81 2osqA4 ALA 58 HB3 0.11 0.04 0.10 -0.04 1.41 1.61 2osqA4 LYS 59 H -0.18 0.43 -0.48 -0.55 8.42 7.64 2osqA4 LYS 59 HA -0.13 0.08 0.55 -0.75 4.32 4.07 2osqA4 LYS 59 HB2 -0.24 0.10 0.16 -0.04 1.87 1.84 2osqA4 LYS 59 HB3 -0.19 -0.00 -0.01 -0.04 1.79 1.54 2osqA4 LYS 59 HG2 -0.07 -0.03 -0.02 -0.04 1.46 1.30 2osqA4 LYS 59 HG3 -0.06 -0.04 -0.04 -0.04 1.46 1.27 2osqA4 LYS 59 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2osqA4 LYS 59 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 2osqA4 LYS 59 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2osqA4 LYS 59 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2osqA4 ALA 60 H -0.50 0.64 0.07 -0.55 8.40 8.06 2osqA4 ALA 60 HA -1.35 0.01 0.41 -0.75 4.34 2.65 2osqA4 ALA 60 HB3 -0.25 0.03 0.11 -0.04 1.41 1.26 2osqA4 ILE 61 H -0.23 0.51 -0.50 -0.55 8.25 7.47 2osqA4 ILE 61 HA -0.07 -0.03 0.31 -0.75 4.18 3.63 2osqA4 ILE 61 HB -0.27 0.17 0.01 -0.04 1.89 1.76 2osqA4 ILE 61 HG12 -0.27 -0.10 -0.22 -0.04 1.49 0.86 2osqA4 ILE 61 HG13 -0.22 0.09 -0.05 -0.04 1.21 0.98 2osqA4 ILE 61 HG23 -0.17 -0.01 -0.21 -0.04 0.93 0.50 2osqA4 ILE 61 HD13 -1.30 -0.04 -0.21 -0.04 0.88 -0.71 2osqA4 GLU 62 H -0.14 0.34 -0.22 -0.55 8.60 8.03 2osqA4 GLU 62 HA 0.02 0.10 0.65 -0.75 4.29 4.31 2osqA4 GLU 62 HB2 -0.05 0.09 0.18 -0.04 2.09 2.27 2osqA4 GLU 62 HB3 0.00 -0.04 0.11 -0.04 1.99 2.03 2osqA4 GLU 62 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 2osqA4 GLU 62 HG3 -0.02 0.07 0.06 -0.04 2.34 2.41 2osqA4 GLU 63 H -0.15 0.19 -0.38 -0.55 8.60 7.71 2osqA4 GLU 63 HA 0.02 0.16 0.74 -0.75 4.29 4.45 2osqA4 GLU 63 HB2 -0.37 -0.12 0.13 -0.04 2.09 1.68 2osqA4 GLU 63 HB3 0.28 -0.01 -0.03 -0.04 1.99 2.18 2osqA4 GLU 63 HG2 -0.08 0.05 -0.12 -0.04 2.34 2.14 2osqA4 GLU 63 HG3 -0.13 -0.10 -0.21 -0.04 2.34 1.86 2osqA4 VAL 64 H -0.17 0.40 0.16 -0.55 8.24 8.08 2osqA4 VAL 64 HA -0.03 -0.00 0.27 -0.75 4.13 3.61 2osqA4 VAL 64 HB -0.09 0.05 -0.01 -0.04 2.12 2.03 2osqA4 VAL 64 HG13 -0.14 -0.05 -0.12 -0.04 0.97 0.62 2osqA4 VAL 64 HG23 -0.59 -0.04 0.02 -0.04 0.95 0.31 2osqA4 HIS 65 H 0.06 0.16 -0.69 -0.55 8.41 7.39 2osqA4 HIS 65 HA -0.03 -0.19 0.34 -0.75 4.63 3.99 2osqA4 HIS 65 HB2 -0.04 0.12 0.20 -0.04 3.26 3.50 2osqA4 HIS 65 HB3 -0.03 0.07 0.02 -0.04 3.20 3.21 2osqA4 HIS 65 HD2 -0.01 0.01 0.01 -0.04 6.97 6.93 2osqA4 HIS 65 HE1 -0.01 -0.03 0.02 -0.04 7.75 7.68 2osqA4 GLY 66 H -0.09 0.28 0.21 -0.55 8.43 8.28 2osqA4 GLY 66 HA2 -0.22 -0.02 0.39 -0.51 4.01 3.65 2osqA4 GLY 66 HA3 -0.27 0.15 0.78 -0.51 4.01 4.15 2osqA4 LYS 67 H -0.03 0.34 0.03 -0.55 8.42 8.21 2osqA4 LYS 67 HA -0.00 0.10 0.45 -0.75 4.32 4.11 2osqA4 LYS 67 HB2 0.03 0.01 0.12 -0.04 1.87 1.98 2osqA4 LYS 67 HB3 0.06 -0.12 0.17 -0.04 1.79 1.86 2osqA4 LYS 67 HG2 -0.00 0.22 -0.09 -0.04 1.46 1.55 2osqA4 LYS 67 HG3 -0.01 -0.12 0.05 -0.04 1.46 1.34 2osqA4 LYS 67 HD2 0.01 -0.07 0.06 -0.04 1.69 1.65 2osqA4 LYS 67 HD3 0.01 0.05 -0.08 -0.04 1.68 1.63 2osqA4 LYS 67 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2osqA4 LYS 67 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2osqA4 SER 68 H 0.06 0.18 0.19 -0.55 8.46 8.34 2osqA4 SER 68 HA 0.06 0.27 0.95 -0.75 4.49 5.01 2osqA4 SER 68 HB2 0.02 -0.07 -0.02 -0.04 3.95 3.84 2osqA4 SER 68 HB3 0.01 0.08 -0.07 -0.04 3.93 3.91 2osqA4 PHE 69 H 0.12 0.56 0.17 -0.55 8.34 8.64 2osqA4 PHE 69 HA 0.05 -0.02 0.50 -0.75 4.62 4.39 2osqA4 PHE 69 HB2 0.12 0.17 -0.29 -0.04 3.15 3.11 2osqA4 PHE 69 HB3 0.09 0.04 -0.10 -0.04 3.06 3.06 2osqA4 PHE 69 HD2 0.15 0.08 -0.17 -0.04 7.28 7.30 2osqA4 PHE 69 HE2 0.12 -0.04 -0.05 -0.04 7.38 7.37 2osqA4 PHE 69 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 2osqA4 ALA 70 H -0.38 0.15 0.13 -0.55 8.40 7.76 2osqA4 ALA 70 HA -0.06 0.01 0.33 -0.75 4.34 3.86 2osqA4 ALA 70 HB3 0.22 0.05 0.05 -0.04 1.41 1.69 2osqA4 ASN 71 H -0.04 -0.00 -0.18 -0.55 8.53 7.76 2osqA4 ASN 71 HA -0.01 -0.01 0.23 -0.75 4.76 4.21 2osqA4 ASN 71 HB2 -0.00 0.16 -0.29 -0.04 2.88 2.70 2osqA4 ASN 71 HB3 -0.00 0.02 0.24 -0.04 2.79 3.00 2osqA4 ASN 71 HD21 -0.04 -0.15 -0.20 -0.04 7.03 6.61 2osqA4 ASN 71 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.64 2osqA4 GLN 72 H 0.04 0.05 -0.46 -0.55 8.47 7.55 2osqA4 GLN 72 HA 0.01 0.13 0.62 -0.75 4.36 4.36 2osqA4 GLN 72 HB2 0.03 0.06 -0.10 -0.04 2.15 2.09 2osqA4 GLN 72 HB3 -0.00 0.04 0.01 -0.04 2.02 2.02 2osqA4 GLN 72 HG2 0.01 0.05 0.05 -0.04 2.40 2.46 2osqA4 GLN 72 HG3 0.02 0.15 -0.54 -0.04 2.39 1.97 2osqA4 GLN 72 HE21 -0.00 0.01 0.02 -0.04 6.97 6.96 2osqA4 GLN 72 HE22 -0.00 -0.06 -0.00 -0.04 7.69 7.58 2osqA4 PRO 73 HA 0.00 0.28 0.58 -0.51 4.44 4.79 2osqA4 PRO 73 HB2 -0.02 0.08 0.03 -0.04 2.28 2.33 2osqA4 PRO 73 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 2osqA4 PRO 73 HG2 -0.01 0.02 0.13 -0.04 2.03 2.13 2osqA4 PRO 73 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 2osqA4 PRO 73 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 2osqA4 PRO 73 HD3 -0.00 0.10 0.16 -0.04 3.65 3.87 2osqA4 LEU 74 H 0.02 0.58 0.07 -0.55 8.37 8.49 2osqA4 LEU 74 HA -0.08 0.08 0.40 -0.75 4.35 3.99 2osqA4 LEU 74 HB2 0.03 -0.01 -0.06 -0.04 1.64 1.57 2osqA4 LEU 74 HB3 0.01 -0.04 -0.07 -0.04 1.64 1.50 2osqA4 LEU 74 HG 0.16 0.02 -0.33 -0.04 1.64 1.44 2osqA4 LEU 74 HD13 0.17 0.01 -0.15 -0.04 0.93 0.92 2osqA4 LEU 74 HD23 -0.20 -0.01 -0.12 -0.04 0.89 0.52 2osqA4 GLU 75 H -0.11 0.13 0.13 -0.55 8.60 8.20 2osqA4 GLU 75 HA 0.14 0.08 0.77 -0.75 4.29 4.52 2osqA4 GLU 75 HB2 -0.11 -0.05 0.02 -0.04 2.09 1.91 2osqA4 GLU 75 HB3 0.03 0.04 0.04 -0.04 1.99 2.05 2osqA4 GLU 75 HG2 0.01 0.27 -0.66 -0.04 2.34 1.93 2osqA4 GLU 75 HG3 -0.07 -0.02 -0.20 -0.04 2.34 2.01 2osqA4 VAL 76 H 0.05 0.24 0.16 -0.55 8.24 8.13 2osqA4 VAL 76 HA -0.15 0.32 0.99 -0.75 4.13 4.55 2osqA4 VAL 76 HB 0.02 0.11 0.01 -0.04 2.12 2.22 2osqA4 VAL 76 HG13 0.12 -0.00 -0.19 -0.04 0.97 0.86 2osqA4 VAL 76 HG23 0.13 -0.01 -0.46 -0.04 0.95 0.57 2osqA4 VAL 77 H -0.05 0.52 0.29 -0.55 8.24 8.45 2osqA4 VAL 77 HA -0.01 0.20 0.80 -0.75 4.13 4.37 2osqA4 VAL 77 HB 0.37 -0.03 -0.10 -0.04 2.12 2.32 2osqA4 VAL 77 HG13 0.12 0.01 0.06 -0.04 0.97 1.11 2osqA4 VAL 77 HG23 0.03 0.09 -0.33 -0.04 0.95 0.70 2osqA4 TYR 78 H 0.18 0.19 0.12 -0.55 8.29 8.23 2osqA4 TYR 78 HA 0.09 0.20 0.65 -0.75 4.56 4.75 2osqA4 TYR 78 HB2 0.04 -0.00 0.21 -0.04 3.06 3.27 2osqA4 TYR 78 HB3 0.04 -0.08 0.15 -0.04 2.98 3.05 2osqA4 TYR 78 HD2 0.03 0.02 0.03 -0.04 7.15 7.19 2osqA4 TYR 78 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 2osqA4 SER 79 H 0.22 0.30 0.26 -0.55 8.46 8.69 2osqA4 SER 79 HA 0.19 0.01 0.28 -0.75 4.49 4.22 2osqA4 SER 79 HB2 0.37 0.03 -0.18 -0.04 3.95 4.13 2osqA4 SER 79 HB3 0.19 -0.13 -0.39 -0.04 3.93 3.55 2osqA4 LYS 80 H 0.02 0.12 0.07 -0.55 8.42 8.08 2osqA4 LYS 80 HA 0.01 0.19 0.17 -0.75 4.32 3.94 2osqA4 LYS 80 HB2 -0.04 0.04 0.04 -0.04 1.87 1.87 2osqA4 LYS 80 HB3 -0.02 0.06 0.05 -0.04 1.79 1.84 2osqA4 LYS 80 HG2 -0.07 -0.03 0.05 -0.04 1.46 1.37 2osqA4 LYS 80 HG3 -0.09 -0.02 -0.01 -0.04 1.46 1.29 2osqA4 LYS 80 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.60 2osqA4 LYS 80 HD3 -0.07 0.02 -0.00 -0.04 1.68 1.58 2osqA4 LYS 80 HE2 -0.13 -0.02 -0.03 -0.04 2.99 2.76 2osqA4 LYS 80 HE3 -0.09 0.00 -0.02 -0.04 2.99 2.84