============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 7 1.000 39.669 54.836 6.576 -99.200 -91.000 PHE 12 1.000 39.611 65.540 13.265 -99.200 -91.000 HIS 20 0.900 32.496 74.012 25.606 -99.200 -91.000 PHE 26 1.000 42.745 68.423 17.122 -99.200 -91.000 TYR 31 0.840 41.543 79.733 10.878 -99.200 -91.000 TYR 40 0.840 50.763 74.110 0.346 -99.200 -91.000 HIS 46 0.900 61.298 80.657 -7.997 -99.200 -91.000 TRP 48 1.040 59.107 77.988 -10.698 -99.200 -91.000 TRP6 48 1.020 60.659 76.339 -10.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ojhJ1 LEU 7 HA 0.01 0.00 0.20 -0.75 4.35 3.81 1ojhJ1 SER 8 H 0.02 0.12 0.11 -0.55 8.46 8.15 1ojhJ1 SER 8 HA 0.01 0.13 0.43 -0.75 4.49 4.31 1ojhJ1 SER 8 HB2 0.01 0.10 0.13 -0.04 3.95 4.15 1ojhJ1 SER 8 HB3 0.02 0.09 0.17 -0.04 3.93 4.17 1ojhJ1 LEU 9 H 0.02 0.18 0.21 -0.55 8.37 8.23 1ojhJ1 LEU 9 HA 0.04 0.15 0.40 -0.75 4.35 4.19 1ojhJ1 LEU 9 HB2 0.01 0.06 0.17 -0.04 1.64 1.84 1ojhJ1 LEU 9 HB3 0.01 -0.04 0.12 -0.04 1.64 1.68 1ojhJ1 LEU 9 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 1ojhJ1 LEU 9 HD13 0.02 0.02 0.04 -0.04 0.93 0.96 1ojhJ1 LEU 9 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 1ojhJ1 GLU 10 H 0.03 0.08 -0.06 -0.55 8.60 8.10 1ojhJ1 GLU 10 HA 0.08 0.12 0.47 -0.75 4.29 4.22 1ojhJ1 GLU 10 HB2 0.05 0.06 -0.09 -0.04 2.09 2.06 1ojhJ1 GLU 10 HB3 0.05 0.07 0.07 -0.04 1.99 2.14 1ojhJ1 GLU 10 HG2 0.02 -0.11 0.08 -0.04 2.34 2.29 1ojhJ1 GLU 10 HG3 0.02 0.08 0.03 -0.04 2.34 2.42 1ojhJ1 GLN 11 H 0.05 0.04 -0.38 -0.55 8.47 7.63 1ojhJ1 GLN 11 HA 0.05 0.07 0.37 -0.75 4.36 4.09 1ojhJ1 GLN 11 HB2 0.03 0.16 0.11 -0.04 2.15 2.42 1ojhJ1 GLN 11 HB3 0.02 0.06 0.01 -0.04 2.02 2.07 1ojhJ1 GLN 11 HG2 0.02 0.04 0.01 -0.04 2.40 2.43 1ojhJ1 GLN 11 HG3 0.02 -0.13 0.05 -0.04 2.39 2.29 1ojhJ1 GLN 11 HE21 0.00 0.04 0.02 -0.04 6.97 6.99 1ojhJ1 GLN 11 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 1ojhJ1 GLN 12 H 0.06 0.60 -0.09 -0.55 8.47 8.50 1ojhJ1 GLN 12 HA 0.04 0.04 0.40 -0.75 4.36 4.09 1ojhJ1 GLN 12 HB2 0.07 0.04 0.10 -0.04 2.15 2.31 1ojhJ1 GLN 12 HB3 0.06 -0.03 -0.01 -0.04 2.02 1.99 1ojhJ1 GLN 12 HG2 0.03 -0.04 -0.08 -0.04 2.40 2.28 1ojhJ1 GLN 12 HG3 0.03 0.11 -0.19 -0.04 2.39 2.31 1ojhJ1 GLN 12 HE21 0.02 -0.00 -0.02 -0.04 6.97 6.93 1ojhJ1 GLN 12 HE22 0.03 -0.06 0.02 -0.04 7.69 7.64 1ojhJ1 PHE 13 H 0.21 0.48 -0.24 -0.55 8.34 8.24 1ojhJ1 PHE 13 HA 0.02 0.03 0.43 -0.75 4.62 4.34 1ojhJ1 PHE 13 HB2 0.01 0.03 0.13 -0.04 3.15 3.28 1ojhJ1 PHE 13 HB3 0.01 0.10 0.16 -0.04 3.06 3.29 1ojhJ1 PHE 13 HD2 0.02 0.02 -0.03 -0.04 7.28 7.24 1ojhJ1 PHE 13 HE2 0.01 0.00 -0.02 -0.04 7.38 7.34 1ojhJ1 PHE 13 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1ojhJ1 SER 14 H 0.12 0.42 -0.23 -0.55 8.46 8.23 1ojhJ1 SER 14 HA -0.13 0.01 0.44 -0.75 4.49 4.05 1ojhJ1 SER 14 HB2 0.07 -0.03 0.11 -0.04 3.95 4.07 1ojhJ1 SER 14 HB3 0.05 0.13 0.24 -0.04 3.93 4.31 1ojhJ1 ILE 15 H 0.01 0.58 -0.08 -0.55 8.25 8.20 1ojhJ1 ILE 15 HA 0.05 0.02 0.40 -0.75 4.18 3.89 1ojhJ1 ILE 15 HB 0.02 0.09 0.13 -0.04 1.89 2.10 1ojhJ1 ILE 15 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 1ojhJ1 ILE 15 HG13 0.01 0.10 0.06 -0.04 1.21 1.34 1ojhJ1 ILE 15 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.86 1ojhJ1 ILE 15 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 1ojhJ1 ARG 16 H -0.04 0.53 -0.16 -0.55 8.46 8.23 1ojhJ1 ARG 16 HA -0.02 0.03 0.49 -0.75 4.34 4.08 1ojhJ1 ARG 16 HB2 -0.05 0.09 0.16 -0.04 1.90 2.06 1ojhJ1 ARG 16 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.71 1ojhJ1 ARG 16 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 1ojhJ1 ARG 16 HG3 0.01 0.10 0.05 -0.04 1.67 1.79 1ojhJ1 ARG 16 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.16 1ojhJ1 ARG 16 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1ojhJ1 SER 17 H -0.25 0.53 -0.15 -0.55 8.46 8.05 1ojhJ1 SER 17 HA -0.17 0.01 0.43 -0.75 4.49 4.00 1ojhJ1 SER 17 HB2 -0.26 0.11 0.17 -0.04 3.95 3.94 1ojhJ1 SER 17 HB3 -0.18 -0.06 0.04 -0.04 3.93 3.69 1ojhJ1 PHE 18 H 0.07 0.52 -0.15 -0.55 8.34 8.23 1ojhJ1 PHE 18 HA -0.09 0.01 0.48 -0.75 4.62 4.26 1ojhJ1 PHE 18 HB2 -0.06 0.05 0.14 -0.04 3.15 3.24 1ojhJ1 PHE 18 HB3 -0.07 0.13 0.17 -0.04 3.06 3.26 1ojhJ1 PHE 18 HD2 -0.07 0.01 -0.01 -0.04 7.28 7.18 1ojhJ1 PHE 18 HE2 -0.20 -0.00 -0.04 -0.04 7.38 7.11 1ojhJ1 PHE 18 HZ -0.46 0.00 -0.05 -0.04 7.32 6.77 1ojhJ1 ALA 19 H -0.00 0.51 -0.15 -0.55 8.40 8.21 1ojhJ1 ALA 19 HA -0.26 -0.02 0.38 -0.75 4.34 3.68 1ojhJ1 ALA 19 HB3 -0.05 0.04 0.11 -0.04 1.41 1.48 1ojhJ1 THR 20 H -0.12 0.39 -0.35 -0.55 8.28 7.66 1ojhJ1 THR 20 HA -0.09 0.01 0.47 -0.75 4.39 4.02 1ojhJ1 THR 20 HB -0.09 0.23 0.16 -0.04 4.32 4.57 1ojhJ1 THR 20 HG23 -0.05 -0.03 -0.04 -0.04 1.22 1.06 1ojhJ1 GLN 21 H -0.20 0.40 -0.10 -0.55 8.47 8.02 1ojhJ1 GLN 21 HA -0.13 0.02 0.56 -0.75 4.36 4.06 1ojhJ1 GLN 21 HB2 -0.40 0.14 0.17 -0.04 2.15 2.02 1ojhJ1 GLN 21 HB3 -0.17 -0.06 0.06 -0.04 2.02 1.81 1ojhJ1 GLN 21 HG2 -0.09 0.09 0.11 -0.04 2.40 2.46 1ojhJ1 GLN 21 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.34 1ojhJ1 GLN 21 HE21 0.02 -0.03 0.00 -0.04 6.97 6.92 1ojhJ1 GLN 21 HE22 0.02 0.01 0.01 -0.04 7.69 7.68 1ojhJ1 VAL 22 H -0.46 0.40 -0.15 -0.55 8.24 7.48 1ojhJ1 VAL 22 HA -0.35 0.01 0.27 -0.75 4.13 3.31 1ojhJ1 VAL 22 HB -0.33 0.10 0.11 -0.04 2.12 1.96 1ojhJ1 VAL 22 HG13 -0.17 -0.02 -0.07 -0.04 0.97 0.67 1ojhJ1 VAL 22 HG23 -0.92 0.03 -0.03 -0.04 0.95 -0.01 1ojhJ1 GLN 23 H -0.17 0.36 -0.34 -0.55 8.47 7.77 1ojhJ1 GLN 23 HA -0.08 -0.03 0.32 -0.75 4.36 3.82 1ojhJ1 GLN 23 HB2 -0.09 0.18 0.15 -0.04 2.15 2.35 1ojhJ1 GLN 23 HB3 -0.06 -0.05 -0.06 -0.04 2.02 1.81 1ojhJ1 GLN 23 HG2 -0.07 0.00 0.05 -0.04 2.40 2.34 1ojhJ1 GLN 23 HG3 -0.06 -0.05 0.02 -0.04 2.39 2.27 1ojhJ1 GLN 23 HE21 -0.03 -0.04 0.01 -0.04 6.97 6.87 1ojhJ1 GLN 23 HE22 -0.04 -0.00 0.00 -0.04 7.69 7.61 1ojhJ1 ASN 24 H -0.10 0.34 -0.45 -0.55 8.53 7.77 1ojhJ1 ASN 24 HA -0.04 0.15 0.74 -0.75 4.76 4.86 1ojhJ1 ASN 24 HB2 -0.05 0.10 0.11 -0.04 2.88 2.99 1ojhJ1 ASN 24 HB3 -0.03 -0.06 0.11 -0.04 2.79 2.77 1ojhJ1 ASN 24 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.88 1ojhJ1 ASN 24 HD22 -0.03 -0.00 0.01 -0.04 7.74 7.68 1ojhJ1 SER 26 HA 0.03 0.04 0.19 -0.75 4.49 4.00 1ojhJ1 SER 26 HB2 0.04 -0.07 0.16 -0.04 3.95 4.05 1ojhJ1 SER 26 HB3 0.02 0.14 0.18 -0.04 3.93 4.23 1ojhJ1 HIS 27 H 0.13 0.15 0.13 -0.55 8.41 8.28 1ojhJ1 HIS 27 HA -0.00 0.13 0.56 -0.75 4.63 4.56 1ojhJ1 HIS 27 HB2 -0.00 0.05 0.18 -0.04 3.26 3.45 1ojhJ1 HIS 27 HB3 0.00 -0.05 0.16 -0.04 3.20 3.28 1ojhJ1 HIS 27 HD2 0.00 0.02 0.09 -0.04 6.97 7.04 1ojhJ1 HIS 27 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 1ojhJ1 ASP 28 H 0.03 0.11 -0.04 -0.55 8.40 7.95 1ojhJ1 ASP 28 HA -0.13 0.08 0.38 -0.75 4.63 4.21 1ojhJ1 ASP 28 HB2 -0.00 0.01 0.07 -0.04 2.71 2.75 1ojhJ1 ASP 28 HB3 -0.02 0.04 -0.00 -0.04 2.70 2.68 1ojhJ1 GLN 29 H 0.02 0.12 -0.22 -0.55 8.47 7.84 1ojhJ1 GLN 29 HA 0.06 0.02 0.49 -0.75 4.36 4.18 1ojhJ1 GLN 29 HB2 0.03 0.27 0.07 -0.04 2.15 2.47 1ojhJ1 GLN 29 HB3 0.06 0.01 -0.03 -0.04 2.02 2.02 1ojhJ1 GLN 29 HG2 0.04 -0.03 0.01 -0.04 2.40 2.38 1ojhJ1 GLN 29 HG3 0.03 -0.13 0.03 -0.04 2.39 2.28 1ojhJ1 GLN 29 HE21 0.01 0.08 -0.07 -0.04 6.97 6.94 1ojhJ1 GLN 29 HE22 0.01 0.25 -0.01 -0.04 7.69 7.90 1ojhJ1 ALA 30 H 0.03 0.64 -0.16 -0.55 8.40 8.37 1ojhJ1 ALA 30 HA 0.04 0.02 0.39 -0.75 4.34 4.04 1ojhJ1 ALA 30 HB3 0.04 0.04 0.13 -0.04 1.41 1.58 1ojhJ1 LYS 31 H -0.02 0.52 -0.03 -0.55 8.42 8.34 1ojhJ1 LYS 31 HA 0.02 0.03 0.55 -0.75 4.32 4.16 1ojhJ1 LYS 31 HB2 -0.11 0.04 0.15 -0.04 1.87 1.91 1ojhJ1 LYS 31 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 1ojhJ1 LYS 31 HG2 -0.04 -0.03 0.05 -0.04 1.46 1.40 1ojhJ1 LYS 31 HG3 -0.20 0.20 0.11 -0.04 1.46 1.53 1ojhJ1 LYS 31 HD2 -0.11 -0.01 0.01 -0.04 1.69 1.53 1ojhJ1 LYS 31 HD3 -0.18 -0.01 -0.00 -0.04 1.68 1.44 1ojhJ1 LYS 31 HE2 -1.18 -0.05 -0.11 -0.04 2.99 1.60 1ojhJ1 LYS 31 HE3 -0.31 0.01 -0.05 -0.04 2.99 2.60 1ojhJ1 ASP 32 H 0.03 0.59 -0.13 -0.55 8.40 8.35 1ojhJ1 ASP 32 HA 0.02 0.00 0.41 -0.75 4.63 4.31 1ojhJ1 ASP 32 HB2 0.05 0.10 0.13 -0.04 2.71 2.96 1ojhJ1 ASP 32 HB3 0.02 -0.06 0.02 -0.04 2.70 2.64 1ojhJ1 PHE 33 H 0.21 0.56 -0.20 -0.55 8.34 8.35 1ojhJ1 PHE 33 HA 0.05 -0.01 0.46 -0.75 4.62 4.37 1ojhJ1 PHE 33 HB2 0.04 0.17 0.13 -0.04 3.15 3.46 1ojhJ1 PHE 33 HB3 0.07 0.07 0.10 -0.04 3.06 3.26 1ojhJ1 PHE 33 HD2 0.10 0.01 -0.11 -0.04 7.28 7.24 1ojhJ1 PHE 33 HE2 0.11 -0.01 -0.02 -0.04 7.38 7.41 1ojhJ1 PHE 33 HZ 0.18 -0.01 -0.02 -0.04 7.32 7.43 1ojhJ1 LEU 34 H 0.20 0.62 -0.05 -0.55 8.37 8.58 1ojhJ1 LEU 34 HA 0.21 -0.01 0.41 -0.75 4.35 4.20 1ojhJ1 LEU 34 HB2 0.08 0.13 0.23 -0.04 1.64 2.04 1ojhJ1 LEU 34 HB3 0.07 -0.05 -0.02 -0.04 1.64 1.60 1ojhJ1 LEU 34 HG 0.12 0.09 0.11 -0.04 1.64 1.92 1ojhJ1 LEU 34 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 1ojhJ1 LEU 34 HD23 0.08 -0.02 0.02 -0.04 0.89 0.94 1ojhJ1 VAL 35 H 0.07 0.51 -0.13 -0.55 8.24 8.14 1ojhJ1 VAL 35 HA 0.09 0.01 0.48 -0.75 4.13 3.96 1ojhJ1 VAL 35 HB 0.03 0.12 0.17 -0.04 2.12 2.41 1ojhJ1 VAL 35 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.86 1ojhJ1 VAL 35 HG23 0.03 -0.01 0.05 -0.04 0.95 0.98 1ojhJ1 LYS 36 H 0.00 0.52 -0.14 -0.55 8.42 8.24 1ojhJ1 LYS 36 HA -0.03 -0.01 0.43 -0.75 4.32 3.95 1ojhJ1 LYS 36 HB2 -0.09 0.00 0.13 -0.04 1.87 1.87 1ojhJ1 LYS 36 HB3 -0.22 0.09 0.20 -0.04 1.79 1.82 1ojhJ1 LYS 36 HG2 -0.16 -0.01 -0.13 -0.04 1.46 1.11 1ojhJ1 LYS 36 HG3 -0.10 -0.05 0.05 -0.04 1.46 1.33 1ojhJ1 LYS 36 HD2 -0.14 -0.04 -0.00 -0.04 1.69 1.47 1ojhJ1 LYS 36 HD3 -0.23 0.02 0.00 -0.04 1.68 1.43 1ojhJ1 LYS 36 HE2 -0.70 0.03 -0.02 -0.04 2.99 2.26 1ojhJ1 LYS 36 HE3 -0.26 -0.02 -0.05 -0.04 2.99 2.62 1ojhJ1 LEU 37 H 0.03 0.65 -0.09 -0.55 8.37 8.41 1ojhJ1 LEU 37 HA -0.02 -0.03 0.34 -0.75 4.35 3.88 1ojhJ1 LEU 37 HB2 0.19 0.02 0.10 -0.04 1.64 1.91 1ojhJ1 LEU 37 HB3 0.18 0.08 0.15 -0.04 1.64 2.01 1ojhJ1 LEU 37 HG 0.09 0.01 -0.13 -0.04 1.64 1.56 1ojhJ1 LEU 37 HD13 0.04 -0.02 0.04 -0.04 0.93 0.94 1ojhJ1 LEU 37 HD23 0.14 -0.01 -0.03 -0.04 0.89 0.94 1ojhJ1 TYR 38 H 0.18 0.59 -0.05 -0.55 8.29 8.46 1ojhJ1 TYR 38 HA 0.02 0.02 0.46 -0.75 4.56 4.30 1ojhJ1 TYR 38 HB2 0.03 0.01 0.14 -0.04 3.06 3.19 1ojhJ1 TYR 38 HB3 0.02 0.04 0.14 -0.04 2.98 3.13 1ojhJ1 TYR 38 HD2 0.02 -0.00 -0.02 -0.04 7.15 7.10 1ojhJ1 TYR 38 HE2 0.01 -0.03 0.00 -0.04 6.85 6.79 1ojhJ1 GLU 39 H 0.05 0.49 -0.14 -0.55 8.60 8.45 1ojhJ1 GLU 39 HA -0.13 -0.01 0.47 -0.75 4.29 3.87 1ojhJ1 GLU 39 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 1ojhJ1 GLU 39 HB3 -0.02 0.10 0.18 -0.04 1.99 2.20 1ojhJ1 GLU 39 HG2 -0.05 -0.01 -0.27 -0.04 2.34 1.97 1ojhJ1 GLU 39 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.24 1ojhJ1 GLN 40 H -0.05 0.49 -0.18 -0.55 8.47 8.18 1ojhJ1 GLN 40 HA -0.06 -0.04 0.29 -0.75 4.36 3.79 1ojhJ1 GLN 40 HB2 -0.04 0.21 0.20 -0.04 2.15 2.48 1ojhJ1 GLN 40 HB3 -0.04 -0.10 0.15 -0.04 2.02 1.99 1ojhJ1 GLN 40 HG2 -0.05 -0.08 0.04 -0.04 2.40 2.27 1ojhJ1 GLN 40 HG3 -0.06 0.16 0.10 -0.04 2.39 2.54 1ojhJ1 GLN 40 HE21 -0.09 -0.04 -0.02 -0.04 6.97 6.78 1ojhJ1 GLN 40 HE22 -0.08 -0.02 -0.00 -0.04 7.69 7.55 1ojhJ1 VAL 42 HA -0.15 -0.13 0.37 -0.75 4.13 3.46 1ojhJ1 VAL 42 HB -0.24 0.10 0.16 -0.04 2.12 2.10 1ojhJ1 VAL 42 HG13 -0.09 -0.03 -0.06 -0.04 0.97 0.74 1ojhJ1 VAL 42 HG23 -0.69 0.04 0.10 -0.04 0.95 0.36 1ojhJ1 VAL 43 H -0.10 0.76 -0.50 -0.55 8.24 7.85 1ojhJ1 VAL 43 HA -0.05 -0.03 0.49 -0.75 4.13 3.79 1ojhJ1 VAL 43 HB -0.06 0.11 0.15 -0.04 2.12 2.28 1ojhJ1 VAL 43 HG13 -0.05 -0.03 -0.08 -0.04 0.97 0.77 1ojhJ1 VAL 43 HG23 -0.05 0.02 0.02 -0.04 0.95 0.90 1ojhJ1 ARG 44 H -0.05 0.70 0.33 -0.55 8.46 8.90 1ojhJ1 ARG 44 HA -0.09 -0.00 0.42 -0.75 4.34 3.91 1ojhJ1 ARG 44 HB2 0.01 0.18 0.15 -0.04 1.90 2.20 1ojhJ1 ARG 44 HB3 0.10 -0.06 0.00 -0.04 1.80 1.80 1ojhJ1 ARG 44 HG2 -0.08 -0.07 0.07 -0.04 1.67 1.55 1ojhJ1 ARG 44 HG3 -0.04 0.09 0.11 -0.04 1.67 1.79 1ojhJ1 ARG 44 HD2 -0.00 -0.01 0.04 -0.04 3.22 3.20 1ojhJ1 ARG 44 HD3 0.04 0.02 0.02 -0.04 3.22 3.26 1ojhJ1 GLU 45 H 0.01 0.22 -0.19 -0.55 8.60 8.09 1ojhJ1 GLU 45 HA 0.16 0.00 0.40 -0.75 4.29 4.10 1ojhJ1 GLU 45 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 1ojhJ1 GLU 45 HB3 -0.01 0.15 0.17 -0.04 1.99 2.26 1ojhJ1 GLU 45 HG2 0.02 0.03 -0.32 -0.04 2.34 2.02 1ojhJ1 GLU 45 HG3 0.04 -0.06 -0.01 -0.04 2.34 2.27 1ojhJ1 ALA 46 H -0.01 0.67 -0.06 -0.55 8.40 8.45 1ojhJ1 ALA 46 HA 0.01 -0.02 0.42 -0.75 4.34 4.00 1ojhJ1 ALA 46 HB3 -0.02 0.03 0.13 -0.04 1.41 1.51 1ojhJ1 THR 47 H -0.03 0.50 -0.24 -0.55 8.28 7.96 1ojhJ1 THR 47 HA -0.05 -0.00 0.46 -0.75 4.39 4.05 1ojhJ1 THR 47 HB -0.21 0.14 0.20 -0.04 4.32 4.42 1ojhJ1 THR 47 HG23 -0.15 -0.03 -0.03 -0.04 1.22 0.97 1ojhJ1 TYR 48 H 0.03 0.62 0.06 -0.55 8.29 8.45 1ojhJ1 TYR 48 HA 0.02 -0.01 0.54 -0.75 4.56 4.36 1ojhJ1 TYR 48 HB2 0.00 0.10 0.19 -0.04 3.06 3.32 1ojhJ1 TYR 48 HB3 0.01 -0.04 0.04 -0.04 2.98 2.96 1ojhJ1 TYR 48 HD2 0.01 0.01 -0.04 -0.04 7.15 7.08 1ojhJ1 TYR 48 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 1ojhJ1 GLN 49 H 0.10 0.62 -0.10 -0.55 8.47 8.54 1ojhJ1 GLN 49 HA 0.07 -0.01 0.36 -0.75 4.36 4.03 1ojhJ1 GLN 49 HB2 0.04 0.12 0.16 -0.04 2.15 2.42 1ojhJ1 GLN 49 HB3 0.04 -0.04 0.00 -0.04 2.02 1.98 1ojhJ1 GLN 49 HG2 0.04 -0.05 0.02 -0.04 2.40 2.37 1ojhJ1 GLN 49 HG3 0.06 0.07 0.06 -0.04 2.39 2.54 1ojhJ1 GLN 49 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.89 1ojhJ1 GLN 49 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.63 1ojhJ1 GLU 50 H 0.03 0.51 -0.19 -0.55 8.60 8.41 1ojhJ1 GLU 50 HA 0.02 -0.01 0.43 -0.75 4.29 3.98 1ojhJ1 GLU 50 HB2 -0.00 0.05 0.15 -0.04 2.09 2.26 1ojhJ1 GLU 50 HB3 -0.01 0.14 0.19 -0.04 1.99 2.27 1ojhJ1 GLU 50 HG2 -0.02 -0.04 0.00 -0.04 2.34 2.25 1ojhJ1 GLU 50 HG3 -0.01 -0.01 -0.15 -0.04 2.34 2.13 1ojhJ1 LEU 51 H 0.04 0.50 -0.04 -0.55 8.37 8.33 1ojhJ1 LEU 51 HA 0.03 -0.01 0.51 -0.75 4.35 4.12 1ojhJ1 LEU 51 HB2 0.12 0.11 0.21 -0.04 1.64 2.04 1ojhJ1 LEU 51 HB3 0.12 -0.06 0.04 -0.04 1.64 1.69 1ojhJ1 LEU 51 HG -0.01 0.15 0.10 -0.04 1.64 1.84 1ojhJ1 LEU 51 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 1ojhJ1 LEU 51 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 1ojhJ1 LEU 52 H 0.11 0.57 -0.20 -0.55 8.37 8.30 1ojhJ1 LEU 52 HA 0.16 0.03 0.42 -0.75 4.35 4.21 1ojhJ1 LEU 52 HB2 0.09 0.10 0.11 -0.04 1.64 1.90 1ojhJ1 LEU 52 HB3 0.08 -0.06 0.09 -0.04 1.64 1.71 1ojhJ1 LEU 52 HG 0.14 0.01 0.04 -0.04 1.64 1.79 1ojhJ1 LEU 52 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.83 1ojhJ1 LEU 52 HD23 0.10 -0.02 0.01 -0.04 0.89 0.94 1ojhJ1 LYS 53 H 0.07 0.35 -0.44 -0.55 8.42 7.84 1ojhJ1 LYS 53 HA 0.05 0.04 0.64 -0.75 4.32 4.30 1ojhJ1 LYS 53 HB2 0.03 0.19 0.12 -0.04 1.87 2.18 1ojhJ1 LYS 53 HB3 0.02 -0.11 0.04 -0.04 1.79 1.69 1ojhJ1 LYS 53 HG2 0.02 -0.09 0.04 -0.04 1.46 1.39 1ojhJ1 LYS 53 HG3 0.03 0.11 0.01 -0.04 1.46 1.57 1ojhJ1 LYS 53 HD2 0.02 -0.05 -0.10 -0.04 1.69 1.52 1ojhJ1 LYS 53 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 1ojhJ1 LYS 53 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 1ojhJ1 LYS 53 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1ojhJ1 HIS 54 H 0.14 0.40 -0.23 -0.55 8.41 8.17 1ojhJ1 HIS 54 HA -0.11 -0.04 0.30 -0.75 4.63 4.02 1ojhJ1 HIS 54 HB2 -0.17 0.01 0.12 -0.04 3.26 3.18 1ojhJ1 HIS 54 HB3 -0.17 0.08 0.12 -0.04 3.20 3.19 1ojhJ1 HIS 54 HD2 -0.24 -0.02 0.01 -0.04 6.97 6.68 1ojhJ1 HIS 54 HE1 -0.93 -0.12 -0.07 -0.04 7.75 6.58 1ojhJ1 GLN 55 H -0.51 0.12 0.18 -0.55 8.47 7.71 1ojhJ1 GLN 55 HA -0.03 0.11 0.80 -0.75 4.36 4.48 1ojhJ1 GLN 55 HB2 -0.16 -0.01 0.18 -0.04 2.15 2.12 1ojhJ1 GLN 55 HB3 -0.13 -0.00 0.05 -0.04 2.02 1.90 1ojhJ1 GLN 55 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.30 1ojhJ1 GLN 55 HG3 0.00 -0.01 0.06 -0.04 2.39 2.41 1ojhJ1 GLN 55 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1ojhJ1 GLN 55 HE22 -0.02 -0.07 0.02 -0.04 7.69 7.57 1ojhJ1 TRP 56 H 0.31 0.16 0.11 -0.55 7.97 8.00 1ojhJ1 TRP 56 HA 0.01 0.06 0.45 -0.75 4.62 4.40 1ojhJ1 TRP 56 HB2 0.02 -0.00 0.11 -0.04 3.23 3.33 1ojhJ1 TRP 56 HB3 0.05 -0.03 0.01 -0.04 3.23 3.22 1ojhJ1 TRP 56 HD1 0.09 0.12 0.02 -0.04 7.22 7.41 1ojhJ1 TRP 56 HE1 0.13 0.07 -0.02 -0.04 10.20 10.34 1ojhJ1 TRP 56 HE3 0.09 -0.04 0.02 -0.04 7.59 7.62 1ojhJ1 TRP 56 HZ2 -0.00 0.02 -0.01 -0.04 7.44 7.40 1ojhJ1 TRP 56 HZ3 0.02 -0.02 0.00 -0.04 7.13 7.09 1ojhJ1 TRP 56 HH2 -0.03 -0.02 -0.01 -0.04 7.19 7.10 1ojhJ1 GLY 57 H 0.21 0.10 0.08 -0.55 8.43 8.27 1ojhJ1 GLY 57 HA2 0.11 0.02 0.20 -0.51 4.01 3.83 1ojhJ1 GLY 57 HA3 0.12 0.10 0.14 -0.51 4.01 3.85