============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 10 0.840 -9.485 9.555 -9.989 -99.200 -91.000 PHE 14 1.000 -8.600 5.651 -13.264 -99.200 -91.000 TYR 26 0.840 -16.129 22.528 -20.199 -99.200 -91.000 HIS 35 0.900 -3.382 27.728 -8.528 -99.200 -91.000 PHE 41 1.000 -8.247 13.598 1.544 -99.200 -91.000 TYR 51 0.840 -19.539 12.580 -2.656 -99.200 -91.000 PHE 63 1.000 -14.234 20.072 -6.755 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2orcA14 MET 1 HA -0.00 -0.01 0.09 -0.75 4.52 3.84 2orcA14 MET 1 HB2 -0.00 0.01 0.11 -0.04 2.15 2.23 2orcA14 MET 1 HB3 -0.00 0.01 0.04 -0.04 2.03 2.03 2orcA14 MET 1 HG2 0.01 -0.06 -0.09 -0.04 2.63 2.45 2orcA14 MET 1 HG3 0.00 0.00 0.03 -0.04 2.56 2.55 2orcA14 MET 1 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 2orcA14 GLU 2 H -0.00 0.09 -0.12 -0.55 8.60 8.02 2orcA14 GLU 2 HA -0.00 0.11 0.48 -0.75 4.29 4.12 2orcA14 GLU 2 HB2 -0.00 0.21 -0.11 -0.04 2.09 2.14 2orcA14 GLU 2 HB3 -0.01 -0.14 -0.18 -0.04 1.99 1.62 2orcA14 GLU 2 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 2orcA14 GLU 2 HG3 -0.01 0.06 -0.28 -0.04 2.34 2.07 2orcA14 GLN 3 H -0.03 0.14 -0.08 -0.55 8.47 7.96 2orcA14 GLN 3 HA -0.03 0.23 0.89 -0.75 4.36 4.70 2orcA14 GLN 3 HB2 -0.08 0.02 0.13 -0.04 2.15 2.19 2orcA14 GLN 3 HB3 -0.15 0.00 0.27 -0.04 2.02 2.10 2orcA14 GLN 3 HG2 -0.02 -0.01 -0.30 -0.04 2.40 2.03 2orcA14 GLN 3 HG3 -0.03 0.09 0.02 -0.04 2.39 2.43 2orcA14 GLN 3 HE21 0.04 0.03 0.01 -0.04 6.97 7.00 2orcA14 GLN 3 HE22 0.06 -0.02 0.01 -0.04 7.69 7.70 2orcA14 ARG 4 H -0.01 0.21 -0.20 -0.55 8.46 7.91 2orcA14 ARG 4 HA -0.02 0.39 0.49 -0.75 4.34 4.45 2orcA14 ARG 4 HB2 0.02 -0.07 0.02 -0.04 1.90 1.82 2orcA14 ARG 4 HB3 0.08 -0.01 0.17 -0.04 1.80 2.00 2orcA14 ARG 4 HG2 0.23 -0.03 -0.06 -0.04 1.67 1.77 2orcA14 ARG 4 HG3 0.05 0.06 -0.26 -0.04 1.67 1.48 2orcA14 ARG 4 HD2 -0.02 0.05 -0.11 -0.04 3.22 3.09 2orcA14 ARG 4 HD3 -0.01 -0.03 -0.05 -0.04 3.22 3.09 2orcA14 ILE 5 H -0.17 0.59 -0.01 -0.55 8.25 8.11 2orcA14 ILE 5 HA -0.03 0.04 0.68 -0.75 4.18 4.11 2orcA14 ILE 5 HB -0.45 0.10 0.16 -0.04 1.89 1.66 2orcA14 ILE 5 HG12 -0.09 -0.09 -0.24 -0.04 1.49 1.04 2orcA14 ILE 5 HG13 -0.06 0.04 -0.02 -0.04 1.21 1.12 2orcA14 ILE 5 HG23 0.11 -0.03 -0.08 -0.04 0.93 0.89 2orcA14 ILE 5 HD13 0.03 0.00 -0.07 -0.04 0.88 0.79 2orcA14 THR 6 H -0.09 0.11 0.15 -0.55 8.28 7.90 2orcA14 THR 6 HA -0.27 0.21 0.03 -0.75 4.39 3.60 2orcA14 THR 6 HB -0.20 -0.10 0.19 -0.04 4.32 4.17 2orcA14 THR 6 HG23 -0.22 0.07 0.16 -0.04 1.22 1.19 2orcA14 LEU 7 H -0.05 0.05 0.09 -0.55 8.37 7.91 2orcA14 LEU 7 HA 0.12 0.27 0.65 -0.75 4.35 4.65 2orcA14 LEU 7 HB2 0.15 0.13 0.02 -0.04 1.64 1.89 2orcA14 LEU 7 HB3 0.08 -0.08 0.10 -0.04 1.64 1.71 2orcA14 LEU 7 HG 0.10 -0.04 -0.42 -0.04 1.64 1.24 2orcA14 LEU 7 HD13 0.14 0.00 0.02 -0.04 0.93 1.04 2orcA14 LEU 7 HD23 0.32 0.04 -0.07 -0.04 0.89 1.14 2orcA14 LYS 8 H 0.00 -0.05 0.04 -0.55 8.42 7.85 2orcA14 LYS 8 HA 0.03 0.19 0.49 -0.75 4.32 4.28 2orcA14 LYS 8 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 2orcA14 LYS 8 HB3 -0.01 -0.14 0.18 -0.04 1.79 1.78 2orcA14 LYS 8 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 2orcA14 LYS 8 HG3 0.00 0.06 -0.02 -0.04 1.46 1.46 2orcA14 LYS 8 HD2 0.00 -0.04 -0.28 -0.04 1.69 1.33 2orcA14 LYS 8 HD3 0.01 0.00 -0.24 -0.04 1.68 1.42 2orcA14 LYS 8 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2orcA14 LYS 8 HE3 0.00 0.03 -0.08 -0.04 2.99 2.91 2orcA14 ASP 9 H -0.01 0.08 0.03 -0.55 8.40 7.95 2orcA14 ASP 9 HA 0.02 0.10 0.30 -0.75 4.63 4.30 2orcA14 ASP 9 HB2 -0.02 -0.08 0.16 -0.04 2.71 2.73 2orcA14 ASP 9 HB3 0.03 0.06 -0.04 -0.04 2.70 2.71 2orcA14 TYR 10 H 0.13 -0.01 -0.76 -0.55 8.29 7.10 2orcA14 TYR 10 HA 0.01 0.03 0.25 -0.75 4.56 4.09 2orcA14 TYR 10 HB2 -0.06 0.21 -0.16 -0.04 3.06 3.02 2orcA14 TYR 10 HB3 -0.04 -0.04 -0.14 -0.04 2.98 2.72 2orcA14 TYR 10 HD2 -0.07 -0.03 0.01 -0.04 7.15 7.02 2orcA14 TYR 10 HE2 -0.59 0.01 -0.06 -0.04 6.85 6.17 2orcA14 ALA 11 H 0.01 0.33 -0.30 -0.55 8.40 7.90 2orcA14 ALA 11 HA -0.28 -0.01 0.34 -0.75 4.34 3.63 2orcA14 ALA 11 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 2orcA14 MET 12 H 0.01 0.37 -0.73 -0.55 8.47 7.57 2orcA14 MET 12 HA -0.00 -0.03 0.36 -0.75 4.52 4.10 2orcA14 MET 12 HB2 0.02 -0.09 0.05 -0.04 2.15 2.08 2orcA14 MET 12 HB3 0.04 0.14 0.15 -0.04 2.03 2.31 2orcA14 MET 12 HG2 0.01 0.01 0.02 -0.04 2.63 2.62 2orcA14 MET 12 HG3 0.01 -0.06 -0.02 -0.04 2.56 2.45 2orcA14 MET 12 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 2orcA14 ARG 13 H 0.08 0.42 0.05 -0.55 8.46 8.46 2orcA14 ARG 13 HA 0.06 0.02 0.43 -0.75 4.34 4.09 2orcA14 ARG 13 HB2 0.20 0.02 0.17 -0.04 1.90 2.24 2orcA14 ARG 13 HB3 0.37 -0.00 -0.03 -0.04 1.80 2.10 2orcA14 ARG 13 HG2 0.14 -0.04 0.01 -0.04 1.67 1.74 2orcA14 ARG 13 HG3 0.10 0.01 0.07 -0.04 1.67 1.82 2orcA14 ARG 13 HD2 0.06 0.00 -0.12 -0.04 3.22 3.12 2orcA14 ARG 13 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.18 2orcA14 PHE 14 H 0.08 0.33 -0.37 -0.55 8.34 7.82 2orcA14 PHE 14 HA -0.07 0.17 0.86 -0.75 4.62 4.82 2orcA14 PHE 14 HB2 -0.55 0.05 0.01 -0.04 3.15 2.61 2orcA14 PHE 14 HB3 -0.27 -0.08 -0.01 -0.04 3.06 2.65 2orcA14 PHE 14 HD2 0.02 -0.07 -0.22 -0.04 7.28 6.97 2orcA14 PHE 14 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.38 2orcA14 PHE 14 HZ 0.08 -0.00 -0.01 -0.04 7.32 7.34 2orcA14 GLY 15 H -0.06 0.07 0.23 -0.55 8.43 8.12 2orcA14 GLY 15 HA2 -0.03 0.13 0.41 -0.51 4.01 4.02 2orcA14 GLY 15 HA3 -0.02 0.05 0.63 -0.51 4.01 4.17 2orcA14 GLN 16 H -0.02 0.24 0.20 -0.55 8.47 8.35 2orcA14 GLN 16 HA -0.03 0.13 0.59 -0.75 4.36 4.30 2orcA14 GLN 16 HB2 -0.00 0.03 0.20 -0.04 2.15 2.34 2orcA14 GLN 16 HB3 0.00 0.00 0.03 -0.04 2.02 2.01 2orcA14 GLN 16 HG2 -0.00 0.04 0.00 -0.04 2.40 2.40 2orcA14 GLN 16 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 2orcA14 GLN 16 HE21 0.02 -0.05 0.08 -0.04 6.97 6.98 2orcA14 GLN 16 HE22 0.03 0.02 0.09 -0.04 7.69 7.78 2orcA14 THR 17 H -0.01 0.15 -0.03 -0.55 8.28 7.85 2orcA14 THR 17 HA -0.01 0.09 0.50 -0.75 4.39 4.21 2orcA14 THR 17 HB -0.00 0.10 -0.04 -0.04 4.32 4.34 2orcA14 THR 17 HG23 -0.00 0.02 0.06 -0.04 1.22 1.26 2orcA14 LYS 18 H -0.02 0.09 -0.73 -0.55 8.42 7.21 2orcA14 LYS 18 HA 0.02 0.18 0.57 -0.75 4.32 4.34 2orcA14 LYS 18 HB2 0.03 -0.04 -0.11 -0.04 1.87 1.70 2orcA14 LYS 18 HB3 0.04 0.06 -0.11 -0.04 1.79 1.74 2orcA14 LYS 18 HG2 0.23 0.05 -0.05 -0.04 1.46 1.65 2orcA14 LYS 18 HG3 0.07 -0.01 -0.09 -0.04 1.46 1.38 2orcA14 LYS 18 HD2 0.02 -0.00 -0.21 -0.04 1.69 1.46 2orcA14 LYS 18 HD3 0.17 0.01 -0.13 -0.04 1.68 1.68 2orcA14 LYS 18 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.88 2orcA14 LYS 18 HE3 -0.06 0.04 -0.02 -0.04 2.99 2.91 2orcA14 THR 19 H -0.08 0.32 -0.02 -0.55 8.28 7.95 2orcA14 THR 19 HA -0.01 0.12 0.42 -0.75 4.39 4.17 2orcA14 THR 19 HB -0.02 0.02 0.08 -0.04 4.32 4.36 2orcA14 THR 19 HG23 0.08 0.00 0.09 -0.04 1.22 1.35 2orcA14 ALA 20 H -0.02 0.17 -0.47 -0.55 8.40 7.53 2orcA14 ALA 20 HA -0.02 0.11 0.60 -0.75 4.34 4.27 2orcA14 ALA 20 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 2orcA14 LYS 21 H -0.02 0.20 -0.35 -0.55 8.42 7.70 2orcA14 LYS 21 HA -0.05 0.05 0.42 -0.75 4.32 3.98 2orcA14 LYS 21 HB2 -0.01 0.15 0.24 -0.04 1.87 2.21 2orcA14 LYS 21 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.77 2orcA14 LYS 21 HG2 -0.03 -0.09 0.04 -0.04 1.46 1.34 2orcA14 LYS 21 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 2orcA14 LYS 21 HD2 -0.03 0.03 0.07 -0.04 1.69 1.72 2orcA14 LYS 21 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 2orcA14 LYS 21 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 2orcA14 LYS 21 HE3 -0.02 -0.00 0.01 -0.04 2.99 2.94 2orcA14 ASP 22 H -0.01 0.10 -0.59 -0.55 8.40 7.35 2orcA14 ASP 22 HA -0.00 0.13 0.59 -0.75 4.63 4.60 2orcA14 ASP 22 HB2 0.02 -0.03 0.08 -0.04 2.71 2.74 2orcA14 ASP 22 HB3 0.01 0.00 -0.03 -0.04 2.70 2.64 2orcA14 LEU 23 H -0.02 0.21 -0.10 -0.55 8.37 7.90 2orcA14 LEU 23 HA -0.04 0.15 0.52 -0.75 4.35 4.22 2orcA14 LEU 23 HB2 -0.05 0.03 0.21 -0.04 1.64 1.79 2orcA14 LEU 23 HB3 -0.09 -0.04 0.03 -0.04 1.64 1.50 2orcA14 LEU 23 HG -0.05 -0.04 -0.05 -0.04 1.64 1.46 2orcA14 LEU 23 HD13 -0.12 0.01 0.02 -0.04 0.93 0.79 2orcA14 LEU 23 HD23 -0.16 0.03 -0.00 -0.04 0.89 0.71 2orcA14 GLY 24 H -0.05 0.30 -0.19 -0.55 8.43 7.95 2orcA14 GLY 24 HA2 -0.08 0.02 0.21 -0.51 4.01 3.65 2orcA14 GLY 24 HA3 -0.05 0.16 0.69 -0.51 4.01 4.30 2orcA14 VAL 25 H -0.06 0.10 0.04 -0.55 8.24 7.78 2orcA14 VAL 25 HA -0.01 0.17 0.90 -0.75 4.13 4.44 2orcA14 VAL 25 HB 0.10 -0.07 -0.04 -0.04 2.12 2.07 2orcA14 VAL 25 HG13 0.07 0.04 -0.13 -0.04 0.97 0.91 2orcA14 VAL 25 HG23 0.00 0.01 -0.08 -0.04 0.95 0.85 2orcA14 TYR 26 H 0.27 0.13 0.14 -0.55 8.29 8.29 2orcA14 TYR 26 HA 0.02 0.14 0.40 -0.75 4.56 4.36 2orcA14 TYR 26 HB2 0.02 -0.07 0.16 -0.04 3.06 3.14 2orcA14 TYR 26 HB3 0.01 -0.04 0.11 -0.04 2.98 3.02 2orcA14 TYR 26 HD2 0.01 -0.04 0.09 -0.04 7.15 7.17 2orcA14 TYR 26 HE2 0.01 0.04 0.01 -0.04 6.85 6.88 2orcA14 GLN 27 H 0.12 0.20 0.16 -0.55 8.47 8.40 2orcA14 GLN 27 HA 0.05 0.11 0.33 -0.75 4.36 4.10 2orcA14 GLN 27 HB2 0.07 -0.02 0.10 -0.04 2.15 2.26 2orcA14 GLN 27 HB3 0.04 0.03 0.02 -0.04 2.02 2.07 2orcA14 GLN 27 HG2 0.02 -0.04 -0.07 -0.04 2.40 2.27 2orcA14 GLN 27 HG3 0.03 0.07 0.05 -0.04 2.39 2.50 2orcA14 GLN 27 HE21 0.04 -0.03 0.08 -0.04 6.97 7.02 2orcA14 GLN 27 HE22 0.05 0.06 0.02 -0.04 7.69 7.78 2orcA14 SER 28 H 0.13 -0.00 -0.65 -0.55 8.46 7.39 2orcA14 SER 28 HA 0.03 0.09 0.37 -0.75 4.49 4.22 2orcA14 SER 28 HB2 0.07 -0.07 0.05 -0.04 3.95 3.96 2orcA14 SER 28 HB3 0.03 0.08 -0.06 -0.04 3.93 3.94 2orcA14 ALA 29 H 0.13 0.15 -0.09 -0.55 8.40 8.04 2orcA14 ALA 29 HA 0.08 0.04 0.30 -0.75 4.34 4.00 2orcA14 ALA 29 HB3 0.16 0.03 0.03 -0.04 1.41 1.59 2orcA14 ILE 30 H 0.11 0.27 -0.71 -0.55 8.25 7.36 2orcA14 ILE 30 HA 0.22 0.04 0.37 -0.75 4.18 4.06 2orcA14 ILE 30 HB 0.08 0.31 0.15 -0.04 1.89 2.38 2orcA14 ILE 30 HG12 0.06 -0.02 -0.09 -0.04 1.49 1.40 2orcA14 ILE 30 HG13 0.11 0.01 -0.05 -0.04 1.21 1.24 2orcA14 ILE 30 HG23 0.07 -0.02 -0.14 -0.04 0.93 0.79 2orcA14 ILE 30 HD13 0.11 0.05 -0.24 -0.04 0.88 0.76 2orcA14 ASN 31 H 0.06 0.48 -0.00 -0.55 8.53 8.52 2orcA14 ASN 31 HA 0.06 -0.05 0.41 -0.75 4.76 4.42 2orcA14 ASN 31 HB2 0.01 0.13 0.13 -0.04 2.88 3.11 2orcA14 ASN 31 HB3 -0.00 -0.02 0.12 -0.04 2.79 2.84 2orcA14 ASN 31 HD21 0.03 -0.02 -0.01 -0.04 7.03 6.99 2orcA14 ASN 31 HD22 0.04 -0.03 0.02 -0.04 7.74 7.74 2orcA14 LYS 32 H 0.03 0.32 -0.96 -0.55 8.42 7.26 2orcA14 LYS 32 HA 0.01 0.13 0.59 -0.75 4.32 4.29 2orcA14 LYS 32 HB2 0.01 0.08 0.10 -0.04 1.87 2.02 2orcA14 LYS 32 HB3 -0.05 0.01 -0.03 -0.04 1.79 1.67 2orcA14 LYS 32 HG2 -0.01 -0.02 -0.05 -0.04 1.46 1.34 2orcA14 LYS 32 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 2orcA14 LYS 32 HD2 0.00 0.10 -0.25 -0.04 1.69 1.50 2orcA14 LYS 32 HD3 -0.01 -0.05 -0.14 -0.04 1.68 1.44 2orcA14 LYS 32 HE2 -0.03 0.07 -0.15 -0.04 2.99 2.84 2orcA14 LYS 32 HE3 -0.06 -0.04 -0.16 -0.04 2.99 2.70 2orcA14 ALA 33 H -0.10 0.42 0.07 -0.55 8.40 8.25 2orcA14 ALA 33 HA -0.37 0.09 0.43 -0.75 4.34 3.74 2orcA14 ALA 33 HB3 -0.90 0.02 0.07 -0.04 1.41 0.56 2orcA14 ILE 34 H -0.01 0.41 -0.26 -0.55 8.25 7.83 2orcA14 ILE 34 HA -0.02 0.06 0.51 -0.75 4.18 3.97 2orcA14 ILE 34 HB 0.05 0.00 0.06 -0.04 1.89 1.96 2orcA14 ILE 34 HG12 0.04 -0.19 -0.11 -0.04 1.49 1.19 2orcA14 ILE 34 HG13 0.06 0.23 0.04 -0.04 1.21 1.51 2orcA14 ILE 34 HG23 0.01 -0.03 -0.06 -0.04 0.93 0.80 2orcA14 ILE 34 HD13 0.06 -0.02 -0.26 -0.04 0.88 0.62 2orcA14 HIS 35 H 0.10 0.28 -0.21 -0.55 8.41 8.03 2orcA14 HIS 35 HA -0.02 -0.02 0.35 -0.75 4.63 4.18 2orcA14 HIS 35 HB2 -0.01 -0.11 0.23 -0.04 3.26 3.33 2orcA14 HIS 35 HB3 -0.02 0.13 0.15 -0.04 3.20 3.41 2orcA14 HIS 35 HD2 -0.01 -0.06 0.04 -0.04 6.97 6.89 2orcA14 HIS 35 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.71 2orcA14 ALA 36 H -0.01 -0.02 -1.21 -0.55 8.40 6.62 2orcA14 ALA 36 HA -0.00 0.05 0.61 -0.75 4.34 4.25 2orcA14 ALA 36 HB3 -0.06 -0.02 0.06 -0.04 1.41 1.35 2orcA14 GLY 37 H -0.06 0.30 -0.14 -0.55 8.43 7.97 2orcA14 GLY 37 HA2 -0.05 0.02 0.63 -0.51 4.01 4.10 2orcA14 GLY 37 HA3 -0.04 0.00 0.33 -0.51 4.01 3.80 2orcA14 ARG 38 H -0.05 0.10 0.05 -0.55 8.46 8.00 2orcA14 ARG 38 HA -0.05 -0.02 0.39 -0.75 4.34 3.91 2orcA14 ARG 38 HB2 -0.04 0.05 0.14 -0.04 1.90 2.01 2orcA14 ARG 38 HB3 -0.04 -0.16 0.23 -0.04 1.80 1.79 2orcA14 ARG 38 HG2 -0.05 0.02 0.07 -0.04 1.67 1.68 2orcA14 ARG 38 HG3 -0.04 -0.14 0.13 -0.04 1.67 1.57 2orcA14 ARG 38 HD2 -0.05 -0.03 0.08 -0.04 3.22 3.17 2orcA14 ARG 38 HD3 -0.07 -0.00 0.04 -0.04 3.22 3.15 2orcA14 LYS 39 H -0.07 -0.01 0.23 -0.55 8.42 8.01 2orcA14 LYS 39 HA -0.02 -0.03 0.43 -0.75 4.32 3.94 2orcA14 LYS 39 HB2 0.04 -0.11 -0.57 -0.04 1.87 1.18 2orcA14 LYS 39 HB3 0.10 0.31 0.53 -0.04 1.79 2.70 2orcA14 LYS 39 HG2 0.29 -0.02 0.12 -0.04 1.46 1.81 2orcA14 LYS 39 HG3 0.10 -0.07 0.04 -0.04 1.46 1.49 2orcA14 LYS 39 HD2 0.08 -0.06 0.09 -0.04 1.69 1.76 2orcA14 LYS 39 HD3 0.17 0.16 0.08 -0.04 1.68 2.05 2orcA14 LYS 39 HE2 0.08 0.01 -0.02 -0.04 2.99 3.03 2orcA14 LYS 39 HE3 0.09 -0.00 0.02 -0.04 2.99 3.06 2orcA14 ILE 40 H -0.26 -0.16 0.15 -0.55 8.25 7.43 2orcA14 ILE 40 HA 0.04 0.19 0.79 -0.75 4.18 4.44 2orcA14 ILE 40 HB -0.14 -0.40 0.14 -0.04 1.89 1.45 2orcA14 ILE 40 HG12 -0.00 0.20 -0.05 -0.04 1.49 1.60 2orcA14 ILE 40 HG13 -0.06 -0.05 -0.28 -0.04 1.21 0.78 2orcA14 ILE 40 HG23 0.09 0.04 -0.04 -0.04 0.93 0.98 2orcA14 ILE 40 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 2orcA14 PHE 41 H 0.08 0.21 -0.09 -0.55 8.34 7.98 2orcA14 PHE 41 HA -0.04 -0.03 0.38 -0.75 4.62 4.18 2orcA14 PHE 41 HB2 -0.05 0.38 0.10 -0.04 3.15 3.54 2orcA14 PHE 41 HB3 -0.06 -0.05 -0.08 -0.04 3.06 2.83 2orcA14 PHE 41 HD2 -0.02 0.05 -0.20 -0.04 7.28 7.06 2orcA14 PHE 41 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 2orcA14 PHE 41 HZ -0.01 -0.08 -0.01 -0.04 7.32 7.19 2orcA14 LEU 42 H -0.06 0.40 -0.19 -0.55 8.37 7.97 2orcA14 LEU 42 HA -0.18 0.12 0.99 -0.75 4.35 4.53 2orcA14 LEU 42 HB2 -0.19 0.40 0.18 -0.04 1.64 1.99 2orcA14 LEU 42 HB3 -0.21 -0.00 -0.02 -0.04 1.64 1.36 2orcA14 LEU 42 HG -0.12 -0.17 -0.07 -0.04 1.64 1.24 2orcA14 LEU 42 HD13 -0.00 -0.00 -0.22 -0.04 0.93 0.66 2orcA14 LEU 42 HD23 -0.14 0.01 -0.21 -0.04 0.89 0.51 2orcA14 THR 43 H -0.17 0.40 0.06 -0.55 8.28 8.03 2orcA14 THR 43 HA -0.04 0.09 0.58 -0.75 4.39 4.26 2orcA14 THR 43 HB 0.09 -0.11 0.01 -0.04 4.32 4.27 2orcA14 THR 43 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 2orcA14 ILE 44 H -0.12 0.57 0.17 -0.55 8.25 8.32 2orcA14 ILE 44 HA -0.07 0.19 0.56 -0.75 4.18 4.10 2orcA14 ILE 44 HB -0.16 -0.13 0.28 -0.04 1.89 1.85 2orcA14 ILE 44 HG12 -0.35 0.00 0.02 -0.04 1.49 1.12 2orcA14 ILE 44 HG13 -0.32 0.06 -0.00 -0.04 1.21 0.91 2orcA14 ILE 44 HG23 -0.12 0.09 0.11 -0.04 0.93 0.96 2orcA14 ILE 44 HD13 -0.75 -0.03 0.08 -0.04 0.88 0.14 2orcA14 ASN 45 H 0.01 0.40 -0.61 -0.55 8.53 7.78 2orcA14 ASN 45 HA -0.01 0.14 0.72 -0.75 4.76 4.86 2orcA14 ASN 45 HB2 -0.00 -0.06 0.12 -0.04 2.88 2.89 2orcA14 ASN 45 HB3 0.00 -0.01 -0.14 -0.04 2.79 2.61 2orcA14 ASN 45 HD21 0.03 0.05 -0.12 -0.04 7.03 6.96 2orcA14 ASN 45 HD22 0.10 0.06 -0.06 -0.04 7.74 7.79 2orcA14 ALA 46 H -0.01 0.18 0.06 -0.55 8.40 8.08 2orcA14 ALA 46 HA -0.02 0.04 0.30 -0.75 4.34 3.90 2orcA14 ALA 46 HB3 -0.03 0.02 -0.17 -0.04 1.41 1.19 2orcA14 ASP 47 H -0.01 -0.09 -0.70 -0.55 8.40 7.06 2orcA14 ASP 47 HA -0.00 -0.02 0.24 -0.75 4.63 4.09 2orcA14 ASP 47 HB2 -0.01 -0.10 -0.31 -0.04 2.71 2.24 2orcA14 ASP 47 HB3 -0.01 0.27 0.55 -0.04 2.70 3.47 2orcA14 GLY 48 H -0.01 -0.02 -0.03 -0.55 8.43 7.83 2orcA14 GLY 48 HA2 -0.01 0.04 0.37 -0.51 4.01 3.91 2orcA14 GLY 48 HA3 0.01 0.02 0.53 -0.51 4.01 4.06 2orcA14 SER 49 H -0.01 0.08 -1.02 -0.55 8.46 6.97 2orcA14 SER 49 HA -0.01 0.01 0.20 -0.75 4.49 3.93 2orcA14 SER 49 HB2 -0.01 -0.10 -0.31 -0.04 3.95 3.49 2orcA14 SER 49 HB3 -0.01 -0.08 0.02 -0.04 3.93 3.81 2orcA14 VAL 50 H -0.00 0.16 0.03 -0.55 8.24 7.88 2orcA14 VAL 50 HA -0.04 0.13 0.80 -0.75 4.13 4.26 2orcA14 VAL 50 HB -0.01 0.03 0.03 -0.04 2.12 2.13 2orcA14 VAL 50 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.67 2orcA14 VAL 50 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.68 2orcA14 TYR 51 H 0.04 0.32 -0.09 -0.55 8.29 8.01 2orcA14 TYR 51 HA -0.07 0.18 0.92 -0.75 4.56 4.83 2orcA14 TYR 51 HB2 -0.05 -0.04 -0.10 -0.04 3.06 2.84 2orcA14 TYR 51 HB3 -0.05 0.09 0.17 -0.04 2.98 3.15 2orcA14 TYR 51 HD2 -0.04 -0.08 0.08 -0.04 7.15 7.06 2orcA14 TYR 51 HE2 -0.01 -0.08 0.01 -0.04 6.85 6.73 2orcA14 ALA 52 H -0.01 0.16 0.13 -0.55 8.40 8.14 2orcA14 ALA 52 HA -0.26 -0.01 0.79 -0.75 4.34 4.10 2orcA14 ALA 52 HB3 -0.35 0.01 0.14 -0.04 1.41 1.17 2orcA14 GLU 53 H -0.13 0.02 0.10 -0.55 8.60 8.05 2orcA14 GLU 53 HA -0.16 0.27 0.80 -0.75 4.29 4.45 2orcA14 GLU 53 HB2 -0.35 -0.17 -0.26 -0.04 2.09 1.26 2orcA14 GLU 53 HB3 -0.06 -0.10 0.21 -0.04 1.99 2.00 2orcA14 GLU 53 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.21 2orcA14 GLU 53 HG3 -0.38 0.14 0.13 -0.04 2.34 2.18 2orcA14 GLU 54 H 0.09 0.45 0.26 -0.55 8.60 8.86 2orcA14 GLU 54 HA 0.17 -0.08 0.79 -0.75 4.29 4.41 2orcA14 GLU 54 HB2 0.08 -0.02 0.05 -0.04 2.09 2.16 2orcA14 GLU 54 HB3 0.07 0.12 0.16 -0.04 1.99 2.29 2orcA14 GLU 54 HG2 0.25 -0.18 0.00 -0.04 2.34 2.37 2orcA14 GLU 54 HG3 0.34 0.18 0.00 -0.04 2.34 2.82 2orcA14 VAL 55 H 0.14 0.48 0.34 -0.55 8.24 8.65 2orcA14 VAL 55 HA 0.05 0.21 0.43 -0.75 4.13 4.06 2orcA14 VAL 55 HB 0.01 0.12 -0.17 -0.04 2.12 2.04 2orcA14 VAL 55 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.98 2orcA14 VAL 55 HG23 -0.02 -0.10 -0.16 -0.04 0.95 0.64 2orcA14 LYS 56 H 0.05 0.43 0.23 -0.55 8.42 8.58 2orcA14 LYS 56 HA 0.06 0.13 0.67 -0.75 4.32 4.43 2orcA14 LYS 56 HB2 0.09 -0.06 -0.04 -0.04 1.87 1.82 2orcA14 LYS 56 HB3 0.05 0.07 -0.20 -0.04 1.79 1.67 2orcA14 LYS 56 HG2 0.05 0.00 -0.20 -0.04 1.46 1.28 2orcA14 LYS 56 HG3 0.11 -0.04 -0.18 -0.04 1.46 1.31 2orcA14 LYS 56 HD2 0.00 -0.04 -0.13 -0.04 1.69 1.49 2orcA14 LYS 56 HD3 0.02 0.01 -0.15 -0.04 1.68 1.52 2orcA14 LYS 56 HE2 0.02 0.11 -0.17 -0.04 2.99 2.91 2orcA14 LYS 56 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.86 2orcA14 ASP 56 H 0.01 0.18 0.09 -0.55 8.40 8.13 2orcA14 ASP 56 HA 0.00 0.01 0.33 -0.75 4.63 4.22 2orcA14 ASP 56 HB2 0.01 -0.03 -0.07 -0.04 2.71 2.58 2orcA14 ASP 56 HB3 0.00 0.20 -0.10 -0.04 2.70 2.76 2orcA14 GLY 56 H -0.00 -0.01 -0.24 -0.55 8.43 7.63 2orcA14 GLY 56 HA2 -0.01 -0.03 0.25 -0.51 4.01 3.71 2orcA14 GLY 56 HA3 -0.00 0.13 0.54 -0.51 4.01 4.17 2orcA14 GLU 56 H 0.01 -0.20 -0.32 -0.55 8.60 7.54 2orcA14 GLU 56 HA 0.01 0.20 0.83 -0.75 4.29 4.57 2orcA14 GLU 56 HB2 0.01 0.18 -0.21 -0.04 2.09 2.03 2orcA14 GLU 56 HB3 0.01 -0.10 0.21 -0.04 1.99 2.08 2orcA14 GLU 56 HG2 0.01 0.01 -0.07 -0.04 2.34 2.25 2orcA14 GLU 56 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 2orcA14 VAL 56 H 0.01 0.14 0.01 -0.55 8.24 7.86 2orcA14 VAL 56 HA 0.04 0.32 0.87 -0.75 4.13 4.61 2orcA14 VAL 56 HB 0.01 0.19 0.11 -0.04 2.12 2.38 2orcA14 VAL 56 HG13 -0.01 -0.08 -0.09 -0.04 0.97 0.75 2orcA14 VAL 56 HG23 0.02 -0.02 -0.08 -0.04 0.95 0.83 2orcA14 LYS 56 H 0.05 0.43 0.23 -0.55 8.42 8.58 2orcA14 LYS 56 HA 0.06 0.13 0.67 -0.75 4.32 4.43 2orcA14 LYS 56 HB2 0.09 -0.06 -0.04 -0.04 1.87 1.82 2orcA14 LYS 56 HB3 0.05 0.07 -0.20 -0.04 1.79 1.67 2orcA14 LYS 56 HG2 0.05 0.00 -0.20 -0.04 1.46 1.28 2orcA14 LYS 56 HG3 0.11 -0.04 -0.18 -0.04 1.46 1.31 2orcA14 LYS 56 HD2 0.00 -0.04 -0.13 -0.04 1.69 1.49 2orcA14 LYS 56 HD3 0.02 0.01 -0.15 -0.04 1.68 1.52 2orcA14 LYS 56 HE2 0.02 0.11 -0.17 -0.04 2.99 2.91 2orcA14 LYS 56 HE3 -0.01 0.00 -0.08 -0.04 2.99 2.86 2orcA14 PRO 57 HA 0.05 0.32 0.50 -0.51 4.44 4.80 2orcA14 PRO 57 HB2 0.13 -0.03 0.04 -0.04 2.28 2.38 2orcA14 PRO 57 HB3 0.22 0.08 0.08 -0.04 2.02 2.37 2orcA14 PRO 57 HG2 0.09 -0.03 0.13 -0.04 2.03 2.18 2orcA14 PRO 57 HG3 0.11 0.08 0.07 -0.04 2.03 2.26 2orcA14 PRO 57 HD2 0.11 0.04 0.13 -0.04 3.68 3.92 2orcA14 PRO 57 HD3 0.08 0.18 0.23 -0.04 3.65 4.10 2orcA14 PHE 58 H 0.16 0.03 -0.26 -0.55 8.34 7.72 2orcA14 PHE 58 HA 0.03 -0.21 0.31 -0.75 4.62 4.00 2orcA14 PHE 58 HB2 0.02 -0.04 -0.08 -0.04 3.15 3.01 2orcA14 PHE 58 HB3 0.01 0.08 -0.84 -0.04 3.06 2.26 2orcA14 PHE 58 HD2 0.01 -0.02 -0.05 -0.04 7.28 7.17 2orcA14 PHE 58 HE2 0.01 -0.07 -0.09 -0.04 7.38 7.19 2orcA14 PHE 58 HZ 0.01 -0.06 -0.04 -0.04 7.32 7.19 2orcA14 PRO 59 HA 0.18 -0.02 0.36 -0.51 4.44 4.46 2orcA14 PRO 59 HB2 0.01 0.11 -0.03 -0.04 2.28 2.33 2orcA14 PRO 59 HB3 0.06 -0.00 0.06 -0.04 2.02 2.10 2orcA14 PRO 59 HG2 -0.06 0.18 0.05 -0.04 2.03 2.16 2orcA14 PRO 59 HG3 -0.06 -0.05 -0.00 -0.04 2.03 1.87 2orcA14 PRO 59 HD2 -0.15 0.09 0.18 -0.04 3.68 3.75 2orcA14 PRO 59 HD3 -0.48 0.11 0.35 -0.04 3.65 3.59 2orcA14 SER 60 H 0.12 0.10 0.18 -0.55 8.46 8.31 2orcA14 SER 60 HA 0.08 0.09 0.68 -0.75 4.49 4.59 2orcA14 SER 60 HB2 0.06 0.12 0.13 -0.04 3.95 4.22 2orcA14 SER 60 HB3 0.09 -0.06 0.15 -0.04 3.93 4.07 2orcA14 ASN 61 H 0.04 0.15 0.21 -0.55 8.53 8.39 2orcA14 ASN 61 HA 0.03 0.20 0.77 -0.75 4.76 5.00 2orcA14 ASN 61 HB2 0.02 0.05 -0.10 -0.04 2.88 2.80 2orcA14 ASN 61 HB3 0.01 -0.08 0.06 -0.04 2.79 2.74 2orcA14 ASN 61 HD21 -0.00 -0.04 0.03 -0.04 7.03 6.98 2orcA14 ASN 61 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 2orcA14 LYS 62 H 0.01 0.15 0.04 -0.55 8.42 8.07 2orcA14 LYS 62 HA 0.01 0.15 0.53 -0.75 4.32 4.25 2orcA14 LYS 62 HB2 0.02 -0.05 -0.38 -0.04 1.87 1.42 2orcA14 LYS 62 HB3 0.01 -0.02 0.18 -0.04 1.79 1.91 2orcA14 LYS 62 HG2 0.02 0.16 0.13 -0.04 1.46 1.73 2orcA14 LYS 62 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 2orcA14 LYS 62 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 2orcA14 LYS 62 HD3 0.01 0.04 0.00 -0.04 1.68 1.69 2orcA14 LYS 62 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 2orcA14 LYS 62 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 2orcA14 LYS 63 H 0.00 0.12 0.06 -0.55 8.42 8.05 2orcA14 LYS 63 HA 0.00 0.03 0.61 -0.75 4.32 4.21 2orcA14 LYS 63 HB2 -0.01 -0.08 0.16 -0.04 1.87 1.90 2orcA14 LYS 63 HB3 -0.01 0.08 0.12 -0.04 1.79 1.94 2orcA14 LYS 63 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.47 2orcA14 LYS 63 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.46 2orcA14 LYS 63 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 2orcA14 LYS 63 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 2orcA14 LYS 63 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2orcA14 LYS 63 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 2orcA14 THR 64 H 0.00 0.09 0.19 -0.55 8.28 8.01 2orcA14 THR 64 HA 0.00 0.11 0.38 -0.75 4.39 4.13 2orcA14 THR 64 HB 0.00 -0.14 0.17 -0.04 4.32 4.30 2orcA14 THR 64 HG23 0.00 0.04 0.06 -0.04 1.22 1.28 2orcA14 THR 65 H -0.00 0.12 0.14 -0.55 8.28 7.99 2orcA14 THR 65 HA -0.01 0.15 0.47 -0.75 4.39 4.25 2orcA14 THR 65 HB -0.00 0.01 0.12 -0.04 4.32 4.41 2orcA14 THR 65 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.12 2orcA14 ALA 66 H -0.00 -0.01 -0.22 -0.55 8.40 7.62 2orcA14 ALA 66 HA -0.00 0.29 0.67 -0.75 4.34 4.54 2orcA14 ALA 66 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36