============================================================================= 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. TRP 8 1.040 67.546 54.571 3.641 -99.200 -91.000 TRP6 8 1.020 66.067 55.135 1.904 -99.200 -91.000 PHE 9 1.000 60.424 49.496 2.240 -99.200 -91.000 TYR 15 0.840 62.531 54.629 -2.993 -99.200 -91.000 PHE 17 1.000 69.453 52.454 -1.427 -99.200 -91.000 PHE 27 1.000 65.671 50.500 -5.260 -99.200 -91.000 HIS 29 0.900 59.464 48.589 -6.179 -99.200 -91.000 PHE 30 1.000 55.484 47.639 -3.972 -99.200 -91.000 PHE 38 1.000 51.330 47.877 3.371 -99.200 -91.000 PHE 49 1.000 70.813 41.038 0.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c9oA1 MET 1 HA -0.19 0.12 0.31 -0.75 4.52 4.01 1c9oA1 MET 1 HB2 -0.07 0.00 0.04 -0.04 2.15 2.08 1c9oA1 MET 1 HB3 -0.08 -0.04 -0.01 -0.04 2.03 1.86 1c9oA1 MET 1 HG2 -0.06 0.00 -0.05 -0.04 2.63 2.48 1c9oA1 MET 1 HG3 -0.12 0.00 0.01 -0.04 2.56 2.40 1c9oA1 MET 1 HE3 -0.03 -0.01 -0.04 -0.04 2.10 1.99 1c9oA1 GLN 2 H -0.39 0.45 0.39 -0.55 8.47 8.37 1c9oA1 GLN 2 HA -0.14 0.08 0.69 -0.75 4.36 4.23 1c9oA1 GLN 2 HB2 -0.14 -0.07 0.16 -0.04 2.15 2.06 1c9oA1 GLN 2 HB3 -0.20 0.14 -0.27 -0.04 2.02 1.65 1c9oA1 GLN 2 HG2 -1.06 0.04 -0.16 -0.04 2.40 1.19 1c9oA1 GLN 2 HG3 -0.47 0.05 -0.34 -0.04 2.39 1.58 1c9oA1 GLN 2 HE21 0.05 -0.04 -0.10 -0.04 6.97 6.84 1c9oA1 GLN 2 HE22 0.04 0.05 -0.09 -0.04 7.69 7.65 1c9oA1 ARG 3 H -0.06 0.17 0.24 -0.55 8.46 8.25 1c9oA1 ARG 3 HA 0.07 0.36 1.22 -0.75 4.34 5.24 1c9oA1 ARG 3 HB2 0.02 -0.05 0.11 -0.04 1.90 1.94 1c9oA1 ARG 3 HB3 0.05 0.04 0.12 -0.04 1.80 1.96 1c9oA1 ARG 3 HG2 0.01 0.06 -0.09 -0.04 1.67 1.61 1c9oA1 ARG 3 HG3 -0.03 -0.07 -0.15 -0.04 1.67 1.38 1c9oA1 ARG 3 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.15 1c9oA1 ARG 3 HD3 0.02 -0.00 -0.04 -0.04 3.22 3.15 1c9oA1 GLY 4 H 0.21 0.63 0.41 -0.55 8.43 9.14 1c9oA1 GLY 4 HA2 0.12 0.03 0.53 -0.51 4.01 4.18 1c9oA1 GLY 4 HA3 0.22 0.08 0.39 -0.51 4.01 4.18 1c9oA1 LYS 5 H 0.04 0.56 0.30 -0.55 8.42 8.76 1c9oA1 LYS 5 HA 0.02 0.31 0.89 -0.75 4.32 4.78 1c9oA1 LYS 5 HB2 0.03 0.00 -0.01 -0.04 1.87 1.85 1c9oA1 LYS 5 HB3 0.02 0.02 -0.16 -0.04 1.79 1.63 1c9oA1 LYS 5 HG2 0.03 -0.00 -0.08 -0.04 1.46 1.36 1c9oA1 LYS 5 HG3 0.02 0.07 -0.17 -0.04 1.46 1.35 1c9oA1 LYS 5 HD2 0.04 0.12 -0.29 -0.04 1.69 1.52 1c9oA1 LYS 5 HD3 0.04 -0.09 -0.31 -0.04 1.68 1.28 1c9oA1 LYS 5 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 1c9oA1 LYS 5 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 1c9oA1 VAL 6 H -0.01 0.63 0.11 -0.55 8.24 8.42 1c9oA1 VAL 6 HA -0.06 0.06 0.58 -0.75 4.13 3.96 1c9oA1 VAL 6 HB -0.01 -0.01 0.08 -0.04 2.12 2.14 1c9oA1 VAL 6 HG13 0.01 -0.02 -0.48 -0.04 0.97 0.43 1c9oA1 VAL 6 HG23 -0.09 0.05 -0.10 -0.04 0.95 0.77 1c9oA1 LYS 7 H -0.03 0.55 0.48 -0.55 8.42 8.86 1c9oA1 LYS 7 HA 0.10 0.08 0.63 -0.75 4.32 4.38 1c9oA1 LYS 7 HB2 0.05 -0.06 -0.02 -0.04 1.87 1.80 1c9oA1 LYS 7 HB3 -0.01 -0.01 0.05 -0.04 1.79 1.78 1c9oA1 LYS 7 HG2 0.36 0.00 -0.15 -0.04 1.46 1.63 1c9oA1 LYS 7 HG3 0.14 0.01 0.01 -0.04 1.46 1.58 1c9oA1 LYS 7 HD2 0.08 -0.02 -0.09 -0.04 1.69 1.62 1c9oA1 LYS 7 HD3 0.21 -0.02 -0.10 -0.04 1.68 1.73 1c9oA1 LYS 7 HE2 0.20 0.00 -0.05 -0.04 2.99 3.10 1c9oA1 LYS 7 HE3 0.10 0.01 -0.03 -0.04 2.99 3.03 1c9oA1 TRP 8 H -0.10 0.41 0.26 -0.55 7.97 7.99 1c9oA1 TRP 8 HA 0.08 0.08 0.30 -0.75 4.62 4.33 1c9oA1 TRP 8 HB2 0.05 -0.03 0.10 -0.04 3.23 3.31 1c9oA1 TRP 8 HB3 0.05 0.20 0.07 -0.04 3.23 3.52 1c9oA1 TRP 8 HD1 0.05 0.04 -0.21 -0.04 7.22 7.06 1c9oA1 TRP 8 HE1 -0.02 0.04 -0.08 -0.04 10.20 10.09 1c9oA1 TRP 8 HE3 -0.04 -0.04 -0.29 -0.04 7.59 7.18 1c9oA1 TRP 8 HZ2 0.31 0.04 -0.09 -0.04 7.44 7.66 1c9oA1 TRP 8 HZ3 -0.26 0.02 -0.01 -0.04 7.13 6.84 1c9oA1 TRP 8 HH2 0.40 0.04 -0.09 -0.04 7.19 7.50 1c9oA1 PHE 9 H 0.43 0.28 0.07 -0.55 8.34 8.57 1c9oA1 PHE 9 HA -0.04 0.14 0.59 -0.75 4.62 4.56 1c9oA1 PHE 9 HB2 -0.06 -0.01 -0.39 -0.04 3.15 2.65 1c9oA1 PHE 9 HB3 0.03 0.17 -0.05 -0.04 3.06 3.16 1c9oA1 PHE 9 HD2 -0.10 -0.02 -0.31 -0.04 7.28 6.81 1c9oA1 PHE 9 HE2 -0.09 0.09 -0.23 -0.04 7.38 7.11 1c9oA1 PHE 9 HZ -0.02 0.10 -0.29 -0.04 7.32 7.07 1c9oA1 ASN 10 H -0.31 0.72 0.27 -0.55 8.53 8.67 1c9oA1 ASN 10 HA 0.01 0.10 0.84 -0.75 4.76 4.95 1c9oA1 ASN 10 HB2 0.02 0.06 0.14 -0.04 2.88 3.06 1c9oA1 ASN 10 HB3 -0.41 0.03 0.28 -0.04 2.79 2.66 1c9oA1 ASN 10 HD21 -0.06 0.04 0.03 -0.04 7.03 7.00 1c9oA1 ASN 10 HD22 -0.10 0.06 0.04 -0.04 7.74 7.70 1c9oA1 ASN 11 H 0.07 0.25 0.20 -0.55 8.53 8.49 1c9oA1 ASN 11 HA 0.23 0.10 0.39 -0.75 4.76 4.73 1c9oA1 ASN 11 HB2 0.19 0.06 0.13 -0.04 2.88 3.22 1c9oA1 ASN 11 HB3 0.08 -0.03 0.11 -0.04 2.79 2.91 1c9oA1 ASN 11 HD21 0.11 0.03 -0.07 -0.04 7.03 7.06 1c9oA1 ASN 11 HD22 0.05 -0.03 -0.10 -0.04 7.74 7.63 1c9oA1 GLU 12 H -0.01 0.03 -0.08 -0.55 8.60 8.00 1c9oA1 GLU 12 HA 0.02 0.13 0.43 -0.75 4.29 4.12 1c9oA1 GLU 12 HB2 0.00 0.01 0.10 -0.04 2.09 2.16 1c9oA1 GLU 12 HB3 -0.02 -0.08 0.09 -0.04 1.99 1.94 1c9oA1 GLU 12 HG2 0.01 -0.00 -0.17 -0.04 2.34 2.13 1c9oA1 GLU 12 HG3 0.01 0.06 -0.04 -0.04 2.34 2.33 1c9oA1 LYS 13 H -0.11 -0.02 -0.23 -0.55 8.42 7.51 1c9oA1 LYS 13 HA 0.04 0.16 0.61 -0.75 4.32 4.38 1c9oA1 LYS 13 HB2 -0.35 -0.03 0.09 -0.04 1.87 1.53 1c9oA1 LYS 13 HB3 0.11 0.02 0.05 -0.04 1.79 1.93 1c9oA1 LYS 13 HG2 0.07 0.06 -0.02 -0.04 1.46 1.53 1c9oA1 LYS 13 HG3 -0.03 -0.10 -0.02 -0.04 1.46 1.27 1c9oA1 LYS 13 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.57 1c9oA1 LYS 13 HD3 0.21 0.03 0.00 -0.04 1.68 1.88 1c9oA1 LYS 13 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1c9oA1 LYS 13 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.91 1c9oA1 GLY 14 H -0.22 0.36 -0.15 -0.55 8.43 7.87 1c9oA1 GLY 14 HA2 -0.04 0.07 0.31 -0.51 4.01 3.84 1c9oA1 GLY 14 HA3 0.07 0.06 0.46 -0.51 4.01 4.09 1c9oA1 TYR 15 H -0.77 0.23 0.09 -0.55 8.29 7.29 1c9oA1 TYR 15 HA -0.40 0.22 0.78 -0.75 4.56 4.40 1c9oA1 TYR 15 HB2 -0.48 0.06 0.14 -0.04 3.06 2.74 1c9oA1 TYR 15 HB3 0.03 0.04 -0.09 -0.04 2.98 2.93 1c9oA1 TYR 15 HD2 0.05 0.12 -0.24 -0.04 7.15 7.04 1c9oA1 TYR 15 HE2 0.35 0.01 -0.06 -0.04 6.85 7.11 1c9oA1 GLY 16 H -0.52 0.67 0.36 -0.55 8.43 8.40 1c9oA1 GLY 16 HA2 -1.27 0.00 0.38 -0.51 4.01 2.61 1c9oA1 GLY 16 HA3 -0.54 0.17 0.60 -0.51 4.01 3.73 1c9oA1 PHE 17 H -0.72 0.53 0.35 -0.55 8.34 7.94 1c9oA1 PHE 17 HA -0.33 0.28 0.95 -0.75 4.62 4.77 1c9oA1 PHE 17 HB2 -0.64 -0.07 -0.00 -0.04 3.15 2.39 1c9oA1 PHE 17 HB3 -0.20 0.04 -0.15 -0.04 3.06 2.71 1c9oA1 PHE 17 HD2 -0.53 -0.07 -0.40 -0.04 7.28 6.24 1c9oA1 PHE 17 HE2 0.26 0.03 -0.12 -0.04 7.38 7.51 1c9oA1 PHE 17 HZ 0.20 0.03 -0.06 -0.04 7.32 7.45 1c9oA1 ILE 18 H -0.17 0.84 0.28 -0.55 8.25 8.66 1c9oA1 ILE 18 HA -0.12 0.06 0.88 -0.75 4.18 4.24 1c9oA1 ILE 18 HB -0.48 0.02 0.03 -0.04 1.89 1.42 1c9oA1 ILE 18 HG12 -0.25 -0.00 -0.25 -0.04 1.49 0.94 1c9oA1 ILE 18 HG13 -0.30 -0.09 -0.28 -0.04 1.21 0.50 1c9oA1 ILE 18 HG23 -0.36 0.02 -0.35 -0.04 0.93 0.20 1c9oA1 ILE 18 HD13 -0.62 0.02 -0.24 -0.04 0.88 -0.00 1c9oA1 GLU 19 H -0.01 0.65 0.31 -0.55 8.60 9.00 1c9oA1 GLU 19 HA 0.04 0.10 0.79 -0.75 4.29 4.46 1c9oA1 GLU 19 HB2 0.05 0.04 0.02 -0.04 2.09 2.16 1c9oA1 GLU 19 HB3 0.05 -0.05 0.04 -0.04 1.99 1.98 1c9oA1 GLU 19 HG2 0.03 0.17 -0.01 -0.04 2.34 2.48 1c9oA1 GLU 19 HG3 0.04 -0.07 -0.07 -0.04 2.34 2.20 1c9oA1 VAL 20 H 0.06 0.28 0.01 -0.55 8.24 8.04 1c9oA1 VAL 20 HA 0.11 0.15 0.85 -0.75 4.13 4.49 1c9oA1 VAL 20 HB 0.10 0.03 -0.22 -0.04 2.12 1.99 1c9oA1 VAL 20 HG13 0.10 0.04 -0.24 -0.04 0.97 0.83 1c9oA1 VAL 20 HG23 0.25 0.01 -0.30 -0.04 0.95 0.87 1c9oA1 GLU 21 H 0.06 0.20 0.12 -0.55 8.60 8.44 1c9oA1 GLU 21 HA 0.04 0.00 0.45 -0.75 4.29 4.02 1c9oA1 GLU 21 HB2 0.03 0.04 0.17 -0.04 2.09 2.29 1c9oA1 GLU 21 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 1c9oA1 GLU 21 HG2 0.03 0.00 0.02 -0.04 2.34 2.35 1c9oA1 GLU 21 HG3 0.04 -0.03 0.05 -0.04 2.34 2.36 1c9oA1 GLY 22 H 0.03 0.12 0.24 -0.55 8.43 8.28 1c9oA1 GLY 22 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 1c9oA1 GLY 22 HA3 0.03 0.09 0.47 -0.51 4.01 4.08 1c9oA1 GLY 23 H 0.05 0.51 -0.32 -0.55 8.43 8.12 1c9oA1 GLY 23 HA2 0.04 0.14 0.80 -0.51 4.01 4.49 1c9oA1 GLY 23 HA3 0.06 0.04 0.16 -0.51 4.01 3.76 1c9oA1 SER 24 H 0.06 0.12 0.11 -0.55 8.46 8.20 1c9oA1 SER 24 HA 0.05 0.04 0.54 -0.75 4.49 4.36 1c9oA1 SER 24 HB2 0.07 0.02 0.05 -0.04 3.95 4.05 1c9oA1 SER 24 HB3 0.06 0.06 0.08 -0.04 3.93 4.09 1c9oA1 ASP 25 H 0.05 0.05 0.18 -0.55 8.40 8.13 1c9oA1 ASP 25 HA 0.07 0.18 0.60 -0.75 4.63 4.74 1c9oA1 ASP 25 HB2 0.03 -0.03 0.03 -0.04 2.71 2.70 1c9oA1 ASP 25 HB3 0.17 -0.04 -0.08 -0.04 2.70 2.72 1c9oA1 VAL 26 H 0.06 0.58 0.30 -0.55 8.24 8.62 1c9oA1 VAL 26 HA 0.12 0.19 0.84 -0.75 4.13 4.52 1c9oA1 VAL 26 HB -0.28 -0.08 0.02 -0.04 2.12 1.73 1c9oA1 VAL 26 HG13 -0.02 0.04 -0.27 -0.04 0.97 0.68 1c9oA1 VAL 26 HG23 0.15 0.05 -0.24 -0.04 0.95 0.87 1c9oA1 PHE 27 H 0.14 0.26 0.12 -0.55 8.34 8.31 1c9oA1 PHE 27 HA -1.21 0.15 0.63 -0.75 4.62 3.44 1c9oA1 PHE 27 HB2 -0.32 0.03 0.13 -0.04 3.15 2.94 1c9oA1 PHE 27 HB3 -0.19 0.10 0.21 -0.04 3.06 3.14 1c9oA1 PHE 27 HD2 -0.51 -0.02 -0.08 -0.04 7.28 6.62 1c9oA1 PHE 27 HE2 -0.35 -0.04 -0.08 -0.04 7.38 6.87 1c9oA1 PHE 27 HZ -0.19 -0.00 -0.08 -0.04 7.32 7.01 1c9oA1 VAL 28 H -1.16 0.68 0.33 -0.55 8.24 7.55 1c9oA1 VAL 28 HA -0.38 0.10 0.90 -0.75 4.13 4.00 1c9oA1 VAL 28 HB -0.32 0.06 -0.23 -0.04 2.12 1.59 1c9oA1 VAL 28 HG13 -0.24 -0.03 -0.31 -0.04 0.97 0.34 1c9oA1 VAL 28 HG23 -0.14 0.01 -0.29 -0.04 0.95 0.49 1c9oA1 HIS 29 H -0.17 0.21 0.15 -0.55 8.41 8.05 1c9oA1 HIS 29 HA -0.15 0.26 1.00 -0.75 4.63 4.98 1c9oA1 HIS 29 HB2 0.04 0.03 0.05 -0.04 3.26 3.34 1c9oA1 HIS 29 HB3 -0.11 -0.03 0.06 -0.04 3.20 3.07 1c9oA1 HIS 29 HD2 0.17 0.01 0.03 -0.04 6.97 7.14 1c9oA1 HIS 29 HE1 -0.58 0.04 0.04 -0.04 7.75 7.20 1c9oA1 PHE 30 H -0.47 0.58 0.32 -0.55 8.34 8.22 1c9oA1 PHE 30 HA -0.04 0.02 0.10 -0.75 4.62 3.94 1c9oA1 PHE 30 HB2 -0.08 0.06 0.02 -0.04 3.15 3.11 1c9oA1 PHE 30 HB3 0.00 0.08 0.16 -0.04 3.06 3.26 1c9oA1 PHE 30 HD2 -0.28 0.10 0.00 -0.04 7.28 7.06 1c9oA1 PHE 30 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 1c9oA1 PHE 30 HZ 0.03 -0.01 0.01 -0.04 7.32 7.31 1c9oA1 THR 31 H -0.62 0.04 -0.27 -0.55 8.28 6.89 1c9oA1 THR 31 HA -0.20 0.13 0.45 -0.75 4.39 4.01 1c9oA1 THR 31 HB -0.12 0.03 0.06 -0.04 4.32 4.25 1c9oA1 THR 31 HG23 -0.56 0.00 0.04 -0.04 1.22 0.66 1c9oA1 ALA 32 H -0.05 0.43 -0.35 -0.55 8.40 7.89 1c9oA1 ALA 32 HA -0.02 0.09 0.72 -0.75 4.34 4.37 1c9oA1 ALA 32 HB3 -0.03 -0.02 -0.01 -0.04 1.41 1.31 1c9oA1 ILE 33 H -0.02 0.43 -0.26 -0.55 8.25 7.85 1c9oA1 ILE 33 HA -0.04 0.06 0.47 -0.75 4.18 3.91 1c9oA1 ILE 33 HB -0.02 0.10 0.10 -0.04 1.89 2.04 1c9oA1 ILE 33 HG12 -0.13 -0.05 -0.17 -0.04 1.49 1.10 1c9oA1 ILE 33 HG13 -0.06 -0.04 -0.10 -0.04 1.21 0.97 1c9oA1 ILE 33 HG23 -0.07 0.04 -0.11 -0.04 0.93 0.76 1c9oA1 ILE 33 HD13 -0.20 0.01 -0.28 -0.04 0.88 0.37 1c9oA1 GLN 34 H -0.02 0.62 0.35 -0.55 8.47 8.87 1c9oA1 GLN 34 HA -0.00 0.09 0.54 -0.75 4.36 4.24 1c9oA1 GLN 34 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.11 1c9oA1 GLN 34 HB3 -0.00 -0.10 0.06 -0.04 2.02 1.93 1c9oA1 GLN 34 HG2 0.00 0.09 -0.13 -0.04 2.40 2.32 1c9oA1 GLN 34 HG3 0.00 -0.03 -0.21 -0.04 2.39 2.11 1c9oA1 GLN 34 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.83 1c9oA1 GLN 34 HE22 -0.00 0.24 -0.10 -0.04 7.69 7.78 1c9oA1 GLY 35 H -0.00 0.05 0.15 -0.55 8.43 8.09 1c9oA1 GLY 35 HA2 -0.00 -0.06 0.35 -0.51 4.01 3.78 1c9oA1 GLY 35 HA3 -0.00 0.15 0.69 -0.51 4.01 4.33 1c9oA1 GLU 36 H 0.00 0.06 0.17 -0.55 8.60 8.29 1c9oA1 GLU 36 HA 0.01 0.18 0.70 -0.75 4.29 4.42 1c9oA1 GLU 36 HB2 0.01 0.00 0.02 -0.04 2.09 2.08 1c9oA1 GLU 36 HB3 0.01 0.00 0.12 -0.04 1.99 2.08 1c9oA1 GLU 36 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 1c9oA1 GLU 36 HG3 0.02 -0.14 0.12 -0.04 2.34 2.29 1c9oA1 GLY 37 H 0.02 0.04 0.08 -0.55 8.43 8.03 1c9oA1 GLY 37 HA2 0.05 -0.10 0.37 -0.51 4.01 3.83 1c9oA1 GLY 37 HA3 0.04 0.26 0.75 -0.51 4.01 4.55 1c9oA1 PHE 38 H 0.18 0.04 0.11 -0.55 8.34 8.12 1c9oA1 PHE 38 HA -0.02 0.01 0.41 -0.75 4.62 4.27 1c9oA1 PHE 38 HB2 -0.02 -0.04 0.11 -0.04 3.15 3.16 1c9oA1 PHE 38 HB3 -0.03 -0.01 0.06 -0.04 3.06 3.03 1c9oA1 PHE 38 HD2 -0.04 -0.04 -0.22 -0.04 7.28 6.94 1c9oA1 PHE 38 HE2 -0.04 -0.01 -0.06 -0.04 7.38 7.23 1c9oA1 PHE 38 HZ -0.07 0.02 -0.02 -0.04 7.32 7.21 1c9oA1 LYS 39 H -0.65 0.07 0.12 -0.55 8.42 7.42 1c9oA1 LYS 39 HA -0.08 0.15 0.40 -0.75 4.32 4.03 1c9oA1 LYS 39 HB2 -0.21 -0.11 0.18 -0.04 1.87 1.69 1c9oA1 LYS 39 HB3 0.06 0.08 0.06 -0.04 1.79 1.95 1c9oA1 LYS 39 HG2 -0.10 -0.06 0.04 -0.04 1.46 1.31 1c9oA1 LYS 39 HG3 0.07 -0.02 0.00 -0.04 1.46 1.47 1c9oA1 LYS 39 HD2 -0.01 0.02 -0.11 -0.04 1.69 1.55 1c9oA1 LYS 39 HD3 -0.03 0.06 -0.37 -0.04 1.68 1.30 1c9oA1 LYS 39 HE2 0.01 -0.07 -0.04 -0.04 2.99 2.86 1c9oA1 LYS 39 HE3 -0.00 0.11 -0.30 -0.04 2.99 2.75 1c9oA1 THR 40 H -0.09 0.44 0.27 -0.55 8.28 8.36 1c9oA1 THR 40 HA -0.27 0.03 0.51 -0.75 4.39 3.91 1c9oA1 THR 40 HB 0.35 0.07 -0.35 -0.04 4.32 4.35 1c9oA1 THR 40 HG23 0.11 0.05 -0.24 -0.04 1.22 1.09 1c9oA1 LEU 41 H -0.88 0.24 0.08 -0.55 8.37 7.26 1c9oA1 LEU 41 HA -0.25 0.19 0.64 -0.75 4.35 4.17 1c9oA1 LEU 41 HB2 -0.89 -0.07 -0.20 -0.04 1.64 0.44 1c9oA1 LEU 41 HB3 -0.26 0.02 -0.14 -0.04 1.64 1.21 1c9oA1 LEU 41 HG -0.58 -0.00 -0.64 -0.04 1.64 0.38 1c9oA1 LEU 41 HD13 -0.30 -0.01 -0.28 -0.04 0.93 0.30 1c9oA1 LEU 41 HD23 -0.18 0.03 -0.07 -0.04 0.89 0.63 1c9oA1 GLU 42 H -0.08 0.22 0.09 -0.55 8.60 8.29 1c9oA1 GLU 42 HA 0.05 0.18 0.97 -0.75 4.29 4.73 1c9oA1 GLU 42 HB2 -0.01 -0.01 0.02 -0.04 2.09 2.05 1c9oA1 GLU 42 HB3 0.02 0.12 -0.04 -0.04 1.99 2.05 1c9oA1 GLU 42 HG2 -0.01 -0.05 -0.27 -0.04 2.34 1.98 1c9oA1 GLU 42 HG3 0.00 0.03 -0.06 -0.04 2.34 2.28 1c9oA1 GLU 43 H 0.09 0.12 0.09 -0.55 8.60 8.35 1c9oA1 GLU 43 HA 0.08 0.07 0.16 -0.75 4.29 3.85 1c9oA1 GLU 43 HB2 0.15 -0.07 0.07 -0.04 2.09 2.20 1c9oA1 GLU 43 HB3 0.08 -0.04 0.12 -0.04 1.99 2.10 1c9oA1 GLU 43 HG2 0.07 -0.01 -0.22 -0.04 2.34 2.14 1c9oA1 GLU 43 HG3 0.12 0.28 0.05 -0.04 2.34 2.75 1c9oA1 GLY 44 H 0.04 0.72 0.26 -0.55 8.43 8.91 1c9oA1 GLY 44 HA2 0.03 -0.00 0.35 -0.51 4.01 3.88 1c9oA1 GLY 44 HA3 0.03 0.13 0.69 -0.51 4.01 4.34 1c9oA1 GLN 45 H 0.00 0.46 -0.16 -0.55 8.47 8.22 1c9oA1 GLN 45 HA -0.00 0.04 0.35 -0.75 4.36 3.99 1c9oA1 GLN 45 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.17 1c9oA1 GLN 45 HB3 -0.04 0.02 0.17 -0.04 2.02 2.12 1c9oA1 GLN 45 HG2 -0.05 -0.05 -0.11 -0.04 2.40 2.15 1c9oA1 GLN 45 HG3 -0.02 0.15 -0.70 -0.04 2.39 1.77 1c9oA1 GLN 45 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 1c9oA1 GLN 45 HE22 -0.01 0.27 0.20 -0.04 7.69 8.11 1c9oA1 GLU 46 H 0.01 0.09 0.29 -0.55 8.60 8.43 1c9oA1 GLU 46 HA 0.02 0.25 0.87 -0.75 4.29 4.68 1c9oA1 GLU 46 HB2 0.02 0.02 0.19 -0.04 2.09 2.27 1c9oA1 GLU 46 HB3 0.02 -0.12 0.15 -0.04 1.99 1.99 1c9oA1 GLU 46 HG2 0.04 -0.00 -0.04 -0.04 2.34 2.29 1c9oA1 GLU 46 HG3 0.04 0.20 0.17 -0.04 2.34 2.71 1c9oA1 VAL 47 H 0.06 0.69 0.43 -0.55 8.24 8.86 1c9oA1 VAL 47 HA 0.03 0.22 1.06 -0.75 4.13 4.69 1c9oA1 VAL 47 HB 0.07 0.15 -0.10 -0.04 2.12 2.19 1c9oA1 VAL 47 HG13 -0.04 -0.02 -0.38 -0.04 0.97 0.49 1c9oA1 VAL 47 HG23 0.03 -0.02 -0.29 -0.04 0.95 0.62 1c9oA1 SER 48 H 0.06 0.55 0.36 -0.55 8.46 8.88 1c9oA1 SER 48 HA 0.06 0.32 1.04 -0.75 4.49 5.16 1c9oA1 SER 48 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 1c9oA1 SER 48 HB3 0.02 0.00 0.18 -0.04 3.93 4.09 1c9oA1 PHE 49 H -0.25 0.57 0.40 -0.55 8.34 8.50 1c9oA1 PHE 49 HA -0.02 0.35 0.59 -0.75 4.62 4.79 1c9oA1 PHE 49 HB2 -0.02 0.03 0.02 -0.04 3.15 3.14 1c9oA1 PHE 49 HB3 -0.03 -0.01 -0.34 -0.04 3.06 2.64 1c9oA1 PHE 49 HD2 -0.01 0.07 -0.45 -0.04 7.28 6.85 1c9oA1 PHE 49 HE2 0.00 -0.02 -0.45 -0.04 7.38 6.88 1c9oA1 PHE 49 HZ 0.01 0.01 -0.30 -0.04 7.32 7.01 1c9oA1 GLU 50 H 0.14 0.67 0.30 -0.55 8.60 9.16 1c9oA1 GLU 50 HA -0.11 0.16 0.77 -0.75 4.29 4.36 1c9oA1 GLU 50 HB2 0.03 0.00 -0.03 -0.04 2.09 2.05 1c9oA1 GLU 50 HB3 0.00 0.05 0.00 -0.04 1.99 2.00 1c9oA1 GLU 50 HG2 -0.06 0.15 0.03 -0.04 2.34 2.41 1c9oA1 GLU 50 HG3 -0.03 -0.04 -0.20 -0.04 2.34 2.03 1c9oA1 ILE 51 H 0.02 0.24 0.15 -0.55 8.25 8.11 1c9oA1 ILE 51 HA 0.15 0.26 0.94 -0.75 4.18 4.77 1c9oA1 ILE 51 HB 0.07 -0.01 0.07 -0.04 1.89 1.97 1c9oA1 ILE 51 HG12 0.34 0.01 -0.21 -0.04 1.49 1.59 1c9oA1 ILE 51 HG13 0.20 -0.06 -0.28 -0.04 1.21 1.03 1c9oA1 ILE 51 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.84 1c9oA1 ILE 51 HD13 0.15 0.01 -0.11 -0.04 0.88 0.89 1c9oA1 VAL 52 H 0.06 0.74 0.35 -0.55 8.24 8.84 1c9oA1 VAL 52 HA 0.02 0.17 0.81 -0.75 4.13 4.37 1c9oA1 VAL 52 HB 0.01 -0.00 0.03 -0.04 2.12 2.12 1c9oA1 VAL 52 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 1c9oA1 VAL 52 HG23 0.02 0.01 -0.24 -0.04 0.95 0.71 1c9oA1 GLN 53 H 0.01 0.21 0.12 -0.55 8.47 8.26 1c9oA1 GLN 53 HA 0.01 0.17 0.77 -0.75 4.36 4.55 1c9oA1 GLN 53 HB2 0.00 -0.02 0.13 -0.04 2.15 2.23 1c9oA1 GLN 53 HB3 -0.00 0.06 -0.05 -0.04 2.02 1.99 1c9oA1 GLN 53 HG2 0.02 0.00 -0.13 -0.04 2.40 2.24 1c9oA1 GLN 53 HG3 0.02 -0.03 -0.20 -0.04 2.39 2.14 1c9oA1 GLN 53 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 1c9oA1 GLN 53 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 1c9oA1 GLY 54 H -0.01 0.58 0.13 -0.55 8.43 8.58 1c9oA1 GLY 54 HA2 -0.02 0.21 0.80 -0.51 4.01 4.49 1c9oA1 GLY 54 HA3 -0.03 0.00 0.33 -0.51 4.01 3.80 1c9oA1 ASN 55 H -0.04 0.17 0.14 -0.55 8.53 8.25 1c9oA1 ASN 55 HA -0.03 0.11 0.35 -0.75 4.76 4.44 1c9oA1 ASN 55 HB2 -0.04 0.04 0.11 -0.04 2.88 2.95 1c9oA1 ASN 55 HB3 -0.04 -0.00 0.13 -0.04 2.79 2.84 1c9oA1 ASN 55 HD21 -0.06 0.00 -0.07 -0.04 7.03 6.86 1c9oA1 ASN 55 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.61 1c9oA1 ARG 56 H -0.07 0.01 -0.36 -0.55 8.46 7.48 1c9oA1 ARG 56 HA -0.08 0.19 0.76 -0.75 4.34 4.45 1c9oA1 ARG 56 HB2 -0.17 -0.00 -0.03 -0.04 1.90 1.65 1c9oA1 ARG 56 HB3 -0.19 0.03 0.09 -0.04 1.80 1.69 1c9oA1 ARG 56 HG2 -0.10 -0.09 -0.15 -0.04 1.67 1.29 1c9oA1 ARG 56 HG3 -0.17 -0.00 -0.03 -0.04 1.67 1.43 1c9oA1 ARG 56 HD2 -0.09 0.08 0.00 -0.04 3.22 3.17 1c9oA1 ARG 56 HD3 -0.09 -0.01 -0.04 -0.04 3.22 3.03 1c9oA1 GLY 57 H -0.04 0.39 -0.26 -0.55 8.43 7.97 1c9oA1 GLY 57 HA2 -0.01 0.02 0.27 -0.51 4.01 3.78 1c9oA1 GLY 57 HA3 -0.02 0.22 0.88 -0.51 4.01 4.58 1c9oA1 PRO 58 HA 0.03 0.27 0.71 -0.51 4.44 4.94 1c9oA1 PRO 58 HB2 0.07 0.02 -0.03 -0.04 2.28 2.30 1c9oA1 PRO 58 HB3 0.05 0.01 0.07 -0.04 2.02 2.10 1c9oA1 PRO 58 HG2 0.07 0.03 0.12 -0.04 2.03 2.20 1c9oA1 PRO 58 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 1c9oA1 PRO 58 HD2 0.02 0.14 0.26 -0.04 3.68 4.05 1c9oA1 PRO 58 HD3 0.02 0.10 0.19 -0.04 3.65 3.91 1c9oA1 GLN 59 H 0.06 0.67 0.47 -0.55 8.47 9.12 1c9oA1 GLN 59 HA 0.12 0.09 0.69 -0.75 4.36 4.50 1c9oA1 GLN 59 HB2 0.21 -0.03 0.08 -0.04 2.15 2.36 1c9oA1 GLN 59 HB3 0.14 0.04 -0.20 -0.04 2.02 1.96 1c9oA1 GLN 59 HG2 0.04 0.04 -0.07 -0.04 2.40 2.36 1c9oA1 GLN 59 HG3 0.05 0.09 -0.26 -0.04 2.39 2.23 1c9oA1 GLN 59 HE21 -0.03 -0.05 -0.08 -0.04 6.97 6.77 1c9oA1 GLN 59 HE22 0.00 0.03 -0.15 -0.04 7.69 7.53 1c9oA1 ALA 60 H -0.02 0.57 0.32 -0.55 8.40 8.72 1c9oA1 ALA 60 HA 0.13 0.28 0.76 -0.75 4.34 4.75 1c9oA1 ALA 60 HB3 -0.13 -0.04 -0.00 -0.04 1.41 1.20 1c9oA1 ALA 61 H 0.13 0.72 0.37 -0.55 8.40 9.07 1c9oA1 ALA 61 HA 0.02 0.09 0.70 -0.75 4.34 4.39 1c9oA1 ALA 61 HB3 0.03 -0.00 -0.06 -0.04 1.41 1.33 1c9oA1 ASN 62 H 0.01 0.19 0.17 -0.55 8.53 8.35 1c9oA1 ASN 62 HA 0.01 0.09 0.35 -0.75 4.76 4.45 1c9oA1 ASN 62 HB2 0.01 -0.03 -0.09 -0.04 2.88 2.72 1c9oA1 ASN 62 HB3 0.02 0.05 -0.08 -0.04 2.79 2.74 1c9oA1 ASN 62 HD21 -0.00 -0.00 -0.02 -0.04 7.03 6.96 1c9oA1 ASN 62 HD22 -0.00 -0.00 -0.03 -0.04 7.74 7.66 1c9oA1 VAL 63 H 0.01 0.49 -0.01 -0.55 8.24 8.19 1c9oA1 VAL 63 HA 0.09 0.37 0.72 -0.75 4.13 4.55 1c9oA1 VAL 63 HB -0.03 -0.03 -0.16 -0.04 2.12 1.86 1c9oA1 VAL 63 HG13 -0.06 -0.02 -0.27 -0.04 0.97 0.59 1c9oA1 VAL 63 HG23 -0.02 -0.03 -0.29 -0.04 0.95 0.58 1c9oA1 VAL 64 H 0.05 0.68 0.38 -0.55 8.24 8.80 1c9oA1 VAL 64 HA -0.00 0.11 0.92 -0.75 4.13 4.40 1c9oA1 VAL 64 HB 0.02 -0.05 0.14 -0.04 2.12 2.18 1c9oA1 VAL 64 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 1c9oA1 VAL 64 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79 1c9oA1 LYS 65 H -0.02 0.20 0.13 -0.55 8.42 8.18 1c9oA1 LYS 65 HA -0.01 0.15 0.74 -0.75 4.32 4.45 1c9oA1 LYS 65 HB2 -0.02 0.00 0.12 -0.04 1.87 1.94 1c9oA1 LYS 65 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.74 1c9oA1 LYS 65 HG2 -0.06 0.00 -0.01 -0.04 1.46 1.35 1c9oA1 LYS 65 HG3 -0.04 0.04 0.08 -0.04 1.46 1.49 1c9oA1 LYS 65 HD2 -0.03 0.01 0.05 -0.04 1.69 1.68 1c9oA1 LYS 65 HD3 -0.04 0.00 0.02 -0.04 1.68 1.62 1c9oA1 LYS 65 HE2 -0.11 -0.05 0.10 -0.04 2.99 2.89 1c9oA1 LYS 65 HE3 -0.06 0.07 0.05 -0.04 2.99 3.00 1c9oA1 LEU 66 H 0.00 0.61 0.22 -0.55 8.37 8.65 1c9oA1 LEU 66 HA 0.00 0.17 0.43 -0.75 4.35 4.19 1c9oA1 LEU 66 HB2 0.01 0.01 -0.01 -0.04 1.64 1.61 1c9oA1 LEU 66 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1c9oA1 LEU 66 HG 0.02 0.03 -0.15 -0.04 1.64 1.50 1c9oA1 LEU 66 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 1c9oA1 LEU 66 HD23 0.01 0.01 -0.21 -0.04 0.89 0.66