============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 4 0.840 -15.240 2.530 -11.002 -99.200 -91.000 HIS 12 0.900 -18.277 -3.181 -11.002 -99.200 -91.000 PHE 23 1.000 0.283 10.220 -7.119 -99.200 -91.000 TYR 25 0.840 -4.855 2.979 -2.605 -99.200 -91.000 TRP 27 1.040 -2.331 -4.805 -2.196 -99.200 -91.000 TRP6 27 1.020 -3.915 -5.618 -0.647 -99.200 -91.000 TRP 36 1.040 -5.569 -1.707 1.109 -99.200 -91.000 TRP6 36 1.020 -3.590 -2.867 1.662 -99.200 -91.000 TRP 49 1.040 5.020 -13.093 -2.553 -99.200 -91.000 TRP6 49 1.020 3.411 -14.259 -1.282 -99.200 -91.000 TYR 52 0.840 -1.156 -5.021 -10.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijcA14 MET 1 HA 0.03 -0.08 0.18 -0.75 4.52 3.89 1ijcA14 MET 1 HB2 0.03 -0.13 0.10 -0.04 2.15 2.11 1ijcA14 MET 1 HB3 0.03 0.03 0.03 -0.04 2.03 2.08 1ijcA14 MET 1 HG2 0.05 0.14 -0.16 -0.04 2.63 2.62 1ijcA14 MET 1 HG3 0.03 -0.06 -0.33 -0.04 2.56 2.16 1ijcA14 MET 1 HE3 0.08 0.09 -0.52 -0.04 2.10 1.70 1ijcA14 GLU 2 H 0.04 0.03 0.17 -0.55 8.60 8.29 1ijcA14 GLU 2 HA 0.06 0.09 1.10 -0.75 4.29 4.78 1ijcA14 GLU 2 HB2 0.06 -0.11 0.10 -0.04 2.09 2.09 1ijcA14 GLU 2 HB3 0.09 0.07 0.14 -0.04 1.99 2.25 1ijcA14 GLU 2 HG2 0.06 -0.05 -0.09 -0.04 2.34 2.22 1ijcA14 GLU 2 HG3 0.05 0.08 0.20 -0.04 2.34 2.63 1ijcA14 CYS 3 H 0.10 0.54 0.26 -0.55 8.50 8.85 1ijcA14 CYS 3 HA 0.12 0.09 0.85 -0.75 4.58 4.89 1ijcA14 CYS 3 HB2 0.11 -0.04 -0.17 -0.04 2.97 2.84 1ijcA14 CYS 3 HB3 0.15 -0.06 -0.03 -0.04 2.97 2.98 1ijcA14 TYR 4 H 0.20 0.16 0.08 -0.55 8.29 8.18 1ijcA14 TYR 4 HA 0.05 0.44 1.17 -0.75 4.56 5.46 1ijcA14 TYR 4 HB2 0.04 -0.11 0.04 -0.04 3.06 3.00 1ijcA14 TYR 4 HB3 0.04 0.08 0.17 -0.04 2.98 3.22 1ijcA14 TYR 4 HD2 0.05 0.06 0.01 -0.04 7.15 7.23 1ijcA14 TYR 4 HE2 0.13 -0.04 -0.06 -0.04 6.85 6.83 1ijcA14 ARG 5 H -0.10 0.29 0.07 -0.55 8.46 8.17 1ijcA14 ARG 5 HA 0.05 0.23 0.56 -0.75 4.34 4.43 1ijcA14 ARG 5 HB2 0.03 0.07 0.13 -0.04 1.90 2.09 1ijcA14 ARG 5 HB3 0.04 -0.09 -0.00 -0.04 1.80 1.71 1ijcA14 ARG 5 HG2 -0.11 -0.07 -0.14 -0.04 1.67 1.31 1ijcA14 ARG 5 HG3 -0.03 0.03 -0.18 -0.04 1.67 1.45 1ijcA14 ARG 5 HD2 0.01 -0.06 -0.16 -0.04 3.22 2.96 1ijcA14 ARG 5 HD3 -0.06 -0.05 -0.52 -0.04 3.22 2.55 1ijcA14 CYS 6 H 0.01 0.24 0.25 -0.55 8.50 8.46 1ijcA14 CYS 6 HA -0.09 0.09 1.07 -0.75 4.58 4.89 1ijcA14 CYS 6 HB2 -0.03 -0.03 0.06 -0.04 2.97 2.93 1ijcA14 CYS 6 HB3 -0.02 0.04 0.15 -0.04 2.97 3.10 1ijcA14 GLY 7 H -0.09 0.44 0.21 -0.55 8.43 8.44 1ijcA14 GLY 7 HA2 -0.02 0.21 0.92 -0.51 4.01 4.61 1ijcA14 GLY 7 HA3 -0.04 -0.03 0.38 -0.51 4.01 3.81 1ijcA14 VAL 8 H -0.02 0.12 0.15 -0.55 8.24 7.94 1ijcA14 VAL 8 HA -0.02 0.13 0.41 -0.75 4.13 3.89 1ijcA14 VAL 8 HB -0.01 -0.09 0.16 -0.04 2.12 2.14 1ijcA14 VAL 8 HG13 -0.01 0.02 0.03 -0.04 0.97 0.98 1ijcA14 VAL 8 HG23 -0.01 0.01 0.14 -0.04 0.95 1.05 1ijcA14 SER 9 H -0.02 0.08 0.02 -0.55 8.46 7.99 1ijcA14 SER 9 HA -0.03 0.29 0.83 -0.75 4.49 4.83 1ijcA14 SER 9 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 1ijcA14 SER 9 HB3 -0.01 -0.04 0.07 -0.04 3.93 3.91 1ijcA14 GLY 10 H -0.05 0.08 -0.56 -0.55 8.43 7.34 1ijcA14 GLY 10 HA2 -0.07 0.20 0.81 -0.51 4.01 4.44 1ijcA14 GLY 10 HA3 -0.04 0.03 0.25 -0.51 4.01 3.74 1ijcA14 CYS 11 H -0.46 0.27 0.02 -0.55 8.50 7.78 1ijcA14 CYS 11 HA -0.18 0.03 0.99 -0.75 4.58 4.67 1ijcA14 CYS 11 HB2 -0.20 0.03 0.03 -0.04 2.97 2.78 1ijcA14 CYS 11 HB3 -0.31 0.05 0.10 -0.04 2.97 2.77 1ijcA14 HIS 12 H -0.25 0.01 -0.45 -0.55 8.41 7.18 1ijcA14 HIS 12 HA 0.01 0.29 0.87 -0.75 4.63 5.05 1ijcA14 HIS 12 HB2 0.04 -0.03 0.14 -0.04 3.26 3.37 1ijcA14 HIS 12 HB3 0.30 0.05 0.12 -0.04 3.20 3.62 1ijcA14 HIS 12 HD2 0.18 0.12 -0.11 -0.04 6.97 7.12 1ijcA14 HIS 12 HE1 0.02 0.04 -0.01 -0.04 7.75 7.76 1ijcA14 LEU 13 H -0.53 0.45 -0.19 -0.55 8.37 7.54 1ijcA14 LEU 13 HA -0.24 0.13 0.81 -0.75 4.35 4.30 1ijcA14 LEU 13 HB2 -0.19 0.05 -0.06 -0.04 1.64 1.39 1ijcA14 LEU 13 HB3 -0.12 0.01 -0.09 -0.04 1.64 1.40 1ijcA14 LEU 13 HG -0.11 -0.02 -0.22 -0.04 1.64 1.26 1ijcA14 LEU 13 HD13 -0.12 -0.07 -0.17 -0.04 0.93 0.53 1ijcA14 LEU 13 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.72 1ijcA14 LYS 14 H -0.10 0.16 0.15 -0.55 8.42 8.08 1ijcA14 LYS 14 HA 0.10 0.38 1.06 -0.75 4.32 5.11 1ijcA14 LYS 14 HB2 0.26 0.04 0.06 -0.04 1.87 2.18 1ijcA14 LYS 14 HB3 0.08 -0.04 0.16 -0.04 1.79 1.96 1ijcA14 LYS 14 HG2 0.06 -0.03 -0.39 -0.04 1.46 1.05 1ijcA14 LYS 14 HG3 0.10 0.02 -0.08 -0.04 1.46 1.46 1ijcA14 LYS 14 HD2 0.05 -0.03 0.04 -0.04 1.69 1.71 1ijcA14 LYS 14 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.62 1ijcA14 LYS 14 HE2 0.09 0.01 -0.02 -0.04 2.99 3.03 1ijcA14 LYS 14 HE3 0.09 0.00 -0.00 -0.04 2.99 3.04 1ijcA14 ILE 15 H 0.08 0.48 0.14 -0.55 8.25 8.40 1ijcA14 ILE 15 HA 0.03 0.20 0.82 -0.75 4.18 4.47 1ijcA14 ILE 15 HB 0.04 0.05 -0.02 -0.04 1.89 1.91 1ijcA14 ILE 15 HG12 0.07 -0.08 -0.18 -0.04 1.49 1.26 1ijcA14 ILE 15 HG13 0.06 0.03 -0.80 -0.04 1.21 0.46 1ijcA14 ILE 15 HG23 0.07 -0.05 -0.22 -0.04 0.93 0.69 1ijcA14 ILE 15 HD13 0.04 0.08 -0.04 -0.04 0.88 0.92 1ijcA14 THR 16 H 0.03 0.17 0.13 -0.55 8.28 8.07 1ijcA14 THR 16 HA 0.04 0.21 1.01 -0.75 4.39 4.90 1ijcA14 THR 16 HB 0.02 -0.04 0.19 -0.04 4.32 4.46 1ijcA14 THR 16 HG23 0.02 0.02 -0.10 -0.04 1.22 1.13 1ijcA14 CYS 17 H 0.05 0.48 0.27 -0.55 8.50 8.75 1ijcA14 CYS 17 HA 0.03 -0.02 0.97 -0.75 4.58 4.81 1ijcA14 CYS 17 HB2 0.05 0.29 -0.19 -0.04 2.97 3.09 1ijcA14 CYS 17 HB3 0.05 -0.18 -0.08 -0.04 2.97 2.71 1ijcA14 SER 18 H 0.02 0.03 0.14 -0.55 8.46 8.10 1ijcA14 SER 18 HA 0.02 0.14 0.55 -0.75 4.49 4.45 1ijcA14 SER 18 HB2 0.02 0.06 -0.40 -0.04 3.95 3.60 1ijcA14 SER 18 HB3 0.01 -0.07 0.01 -0.04 3.93 3.84 1ijcA14 ALA 19 H 0.01 0.26 -0.04 -0.55 8.40 8.08 1ijcA14 ALA 19 HA -0.00 0.04 0.34 -0.75 4.34 3.96 1ijcA14 ALA 19 HB3 -0.00 0.02 0.13 -0.04 1.41 1.51 1ijcA14 GLU 20 H -0.00 0.12 -0.68 -0.55 8.60 7.49 1ijcA14 GLU 20 HA -0.03 0.20 0.79 -0.75 4.29 4.50 1ijcA14 GLU 20 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1ijcA14 GLU 20 HB3 -0.02 0.00 0.02 -0.04 1.99 1.95 1ijcA14 GLU 20 HG2 -0.03 0.04 0.03 -0.04 2.34 2.34 1ijcA14 GLU 20 HG3 -0.02 0.01 -0.01 -0.04 2.34 2.28 1ijcA14 GLU 21 H -0.00 0.04 0.02 -0.55 8.60 8.10 1ijcA14 GLU 21 HA -0.04 0.19 0.60 -0.75 4.29 4.29 1ijcA14 GLU 21 HB2 0.03 -0.03 -0.20 -0.04 2.09 1.85 1ijcA14 GLU 21 HB3 -0.02 0.14 -0.60 -0.04 1.99 1.47 1ijcA14 GLU 21 HG2 -0.02 0.14 -0.03 -0.04 2.34 2.40 1ijcA14 GLU 21 HG3 -0.01 -0.20 -0.02 -0.04 2.34 2.07 1ijcA14 THR 22 H 0.03 0.32 0.13 -0.55 8.28 8.21 1ijcA14 THR 22 HA 0.09 0.25 0.68 -0.75 4.39 4.66 1ijcA14 THR 22 HB 0.08 0.03 -0.01 -0.04 4.32 4.38 1ijcA14 THR 22 HG23 -0.01 -0.02 -0.29 -0.04 1.22 0.86 1ijcA14 PHE 23 H 0.20 0.19 0.26 -0.55 8.34 8.44 1ijcA14 PHE 23 HA 0.02 0.32 0.97 -0.75 4.62 5.18 1ijcA14 PHE 23 HB2 -0.04 0.27 -0.06 -0.04 3.15 3.27 1ijcA14 PHE 23 HB3 0.00 -0.13 -0.09 -0.04 3.06 2.81 1ijcA14 PHE 23 HD2 -0.01 -0.04 -0.65 -0.04 7.28 6.54 1ijcA14 PHE 23 HE2 -0.01 -0.06 -0.10 -0.04 7.38 7.17 1ijcA14 PHE 23 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 1ijcA14 CYS 24 H 0.01 0.56 0.21 -0.55 8.50 8.73 1ijcA14 CYS 24 HA 0.20 0.30 0.97 -0.75 4.58 5.30 1ijcA14 CYS 24 HB2 0.05 0.07 -0.11 -0.04 2.97 2.93 1ijcA14 CYS 24 HB3 0.06 -0.02 0.05 -0.04 2.97 3.02 1ijcA14 TYR 25 H 0.56 0.54 0.23 -0.55 8.29 9.08 1ijcA14 TYR 25 HA 0.06 0.25 0.93 -0.75 4.56 5.05 1ijcA14 TYR 25 HB2 0.08 -0.09 -0.09 -0.04 3.06 2.92 1ijcA14 TYR 25 HB3 0.09 -0.05 -0.03 -0.04 2.98 2.95 1ijcA14 TYR 25 HD2 0.06 0.23 0.07 -0.04 7.15 7.47 1ijcA14 TYR 25 HE2 -0.08 -0.09 -0.28 -0.04 6.85 6.35 1ijcA14 LYS 26 H 0.05 0.44 0.23 -0.55 8.42 8.59 1ijcA14 LYS 26 HA -0.11 0.24 0.90 -0.75 4.32 4.60 1ijcA14 LYS 26 HB2 0.04 -0.01 0.09 -0.04 1.87 1.95 1ijcA14 LYS 26 HB3 0.02 0.03 -0.00 -0.04 1.79 1.80 1ijcA14 LYS 26 HG2 0.05 -0.01 -0.27 -0.04 1.46 1.19 1ijcA14 LYS 26 HG3 0.02 0.15 0.24 -0.04 1.46 1.83 1ijcA14 LYS 26 HD2 0.06 -0.25 0.08 -0.04 1.69 1.54 1ijcA14 LYS 26 HD3 0.05 0.21 0.10 -0.04 1.68 2.01 1ijcA14 LYS 26 HE2 0.11 0.03 0.00 -0.04 2.99 3.08 1ijcA14 LYS 26 HE3 0.09 -0.11 0.03 -0.04 2.99 2.95 1ijcA14 TRP 27 H 0.11 0.42 0.05 -0.55 7.97 8.00 1ijcA14 TRP 27 HA -0.04 0.31 0.97 -0.75 4.62 5.09 1ijcA14 TRP 27 HB2 0.22 0.00 -0.01 -0.04 3.23 3.40 1ijcA14 TRP 27 HB3 0.34 -0.06 0.13 -0.04 3.23 3.61 1ijcA14 TRP 27 HD1 0.08 -0.01 -0.18 -0.04 7.22 7.07 1ijcA14 TRP 27 HE1 -0.03 -0.07 -0.08 -0.04 10.20 9.99 1ijcA14 TRP 27 HE3 -0.72 -0.20 -0.23 -0.04 7.59 6.40 1ijcA14 TRP 27 HZ2 -0.28 -0.08 -0.08 -0.04 7.44 6.96 1ijcA14 TRP 27 HZ3 -1.42 -0.10 -0.48 -0.04 7.13 5.09 1ijcA14 TRP 27 HH2 -0.65 -0.08 -0.06 -0.04 7.19 6.36 1ijcA14 LEU 28 H -0.65 0.25 0.18 -0.55 8.37 7.60 1ijcA14 LEU 28 HA -0.88 0.22 0.93 -0.75 4.35 3.86 1ijcA14 LEU 28 HB2 -0.15 0.06 -0.13 -0.04 1.64 1.38 1ijcA14 LEU 28 HB3 -0.20 -0.04 0.12 -0.04 1.64 1.48 1ijcA14 LEU 28 HG -0.35 -0.03 -0.25 -0.04 1.64 0.97 1ijcA14 LEU 28 HD13 -0.26 0.02 -0.07 -0.04 0.93 0.58 1ijcA14 LEU 28 HD23 -0.16 0.00 -0.08 -0.04 0.89 0.62 1ijcA14 ASN 29 H -1.12 0.45 -0.00 -0.55 8.53 7.32 1ijcA14 ASN 29 HA -0.54 0.18 0.95 -0.75 4.76 4.60 1ijcA14 ASN 29 HB2 -1.41 0.21 0.06 -0.04 2.88 1.69 1ijcA14 ASN 29 HB3 -0.44 -0.30 0.21 -0.04 2.79 2.22 1ijcA14 ASN 29 HD21 0.19 0.04 -0.01 -0.04 7.03 7.21 1ijcA14 ASN 29 HD22 1.17 0.08 -0.03 -0.04 7.74 8.92 1ijcA14 LYS 30 H -0.28 0.64 0.16 -0.55 8.42 8.39 1ijcA14 LYS 30 HA -0.16 0.13 0.46 -0.75 4.32 3.99 1ijcA14 LYS 30 HB2 -0.14 -0.06 0.28 -0.04 1.87 1.91 1ijcA14 LYS 30 HB3 -0.05 0.01 0.23 -0.04 1.79 1.94 1ijcA14 LYS 30 HG2 -0.14 -0.03 0.01 -0.04 1.46 1.26 1ijcA14 LYS 30 HG3 -0.13 0.15 0.07 -0.04 1.46 1.50 1ijcA14 LYS 30 HD2 -0.07 0.01 0.02 -0.04 1.69 1.62 1ijcA14 LYS 30 HD3 -0.02 0.01 0.09 -0.04 1.68 1.72 1ijcA14 LYS 30 HE2 -0.04 -0.02 0.10 -0.04 2.99 2.98 1ijcA14 LYS 30 HE3 -0.06 0.00 0.03 -0.04 2.99 2.91 1ijcA14 ILE 31 H -0.16 -0.16 -1.01 -0.55 8.25 6.37 1ijcA14 ILE 31 HA -0.01 0.30 0.94 -0.75 4.18 4.66 1ijcA14 ILE 31 HB -0.02 -0.10 0.04 -0.04 1.89 1.77 1ijcA14 ILE 31 HG12 -0.13 -0.16 -0.27 -0.04 1.49 0.89 1ijcA14 ILE 31 HG13 0.01 0.01 -0.06 -0.04 1.21 1.13 1ijcA14 ILE 31 HG23 0.06 0.02 -0.07 -0.04 0.93 0.90 1ijcA14 ILE 31 HD13 0.19 0.09 -0.08 -0.04 0.88 1.04 1ijcA14 SER 32 H -0.09 -0.03 0.08 -0.55 8.46 7.87 1ijcA14 SER 32 HA -0.04 0.30 0.86 -0.75 4.49 4.86 1ijcA14 SER 32 HB2 0.00 -0.06 0.09 -0.04 3.95 3.94 1ijcA14 SER 32 HB3 -0.03 -0.01 0.12 -0.04 3.93 3.96 1ijcA14 ASN 33 H -0.16 0.15 -0.09 -0.55 8.53 7.88 1ijcA14 ASN 33 HA -0.23 0.14 0.34 -0.75 4.76 4.26 1ijcA14 ASN 33 HB2 -0.11 -0.00 -0.05 -0.04 2.88 2.68 1ijcA14 ASN 33 HB3 -0.10 0.14 -0.32 -0.04 2.79 2.47 1ijcA14 ASN 33 HD21 -0.10 0.09 -0.06 -0.04 7.03 6.92 1ijcA14 ASN 33 HD22 -0.10 -0.01 0.06 -0.04 7.74 7.65 1ijcA14 GLU 34 H -0.24 -0.20 -0.83 -0.55 8.60 6.78 1ijcA14 GLU 34 HA -0.18 0.13 0.48 -0.75 4.29 3.98 1ijcA14 GLU 34 HB2 -0.04 -0.09 0.03 -0.04 2.09 1.95 1ijcA14 GLU 34 HB3 0.17 -0.05 -0.08 -0.04 1.99 1.98 1ijcA14 GLU 34 HG2 -0.12 0.04 -0.04 -0.04 2.34 2.18 1ijcA14 GLU 34 HG3 -0.06 0.09 0.01 -0.04 2.34 2.34 1ijcA14 ARG 35 H -0.19 0.23 0.22 -0.55 8.46 8.18 1ijcA14 ARG 35 HA -0.46 0.33 1.04 -0.75 4.34 4.50 1ijcA14 ARG 35 HB2 -0.11 -0.05 0.16 -0.04 1.90 1.86 1ijcA14 ARG 35 HB3 -0.14 0.07 0.07 -0.04 1.80 1.75 1ijcA14 ARG 35 HG2 -0.33 -0.08 -0.15 -0.04 1.67 1.07 1ijcA14 ARG 35 HG3 -0.23 0.22 -0.04 -0.04 1.67 1.57 1ijcA14 ARG 35 HD2 -0.11 -0.03 0.02 -0.04 3.22 3.06 1ijcA14 ARG 35 HD3 -0.13 -0.02 -0.03 -0.04 3.22 3.00 1ijcA14 TRP 36 H 0.45 0.35 0.13 -0.55 7.97 8.35 1ijcA14 TRP 36 HA 0.07 0.20 0.81 -0.75 4.62 4.95 1ijcA14 TRP 36 HB2 0.28 -0.09 0.14 -0.04 3.23 3.51 1ijcA14 TRP 36 HB3 -0.19 0.03 0.04 -0.04 3.23 3.07 1ijcA14 TRP 36 HD1 0.12 0.08 -0.05 -0.04 7.22 7.33 1ijcA14 TRP 36 HE1 -0.01 0.02 -0.08 -0.04 10.20 10.09 1ijcA14 TRP 36 HE3 -1.23 -0.05 -0.08 -0.04 7.59 6.19 1ijcA14 TRP 36 HZ2 -0.26 0.02 -0.07 -0.04 7.44 7.09 1ijcA14 TRP 36 HZ3 -1.71 -0.01 -0.08 -0.04 7.13 5.29 1ijcA14 TRP 36 HH2 -0.61 -0.00 -0.06 -0.04 7.19 6.47 1ijcA14 LEU 37 H 0.07 0.29 0.04 -0.55 8.37 8.23 1ijcA14 LEU 37 HA -0.18 0.41 1.14 -0.75 4.35 4.97 1ijcA14 LEU 37 HB2 0.01 -0.10 0.14 -0.04 1.64 1.65 1ijcA14 LEU 37 HB3 0.05 0.36 0.20 -0.04 1.64 2.21 1ijcA14 LEU 37 HG 0.01 -0.00 0.04 -0.04 1.64 1.64 1ijcA14 LEU 37 HD13 -0.02 -0.05 -0.19 -0.04 0.93 0.63 1ijcA14 LEU 37 HD23 0.07 0.01 -0.16 -0.04 0.89 0.78 1ijcA14 GLY 38 H 0.15 0.58 0.32 -0.55 8.43 8.93 1ijcA14 GLY 38 HA2 0.20 -0.03 0.19 -0.51 4.01 3.86 1ijcA14 GLY 38 HA3 0.37 0.09 0.42 -0.51 4.01 4.38 1ijcA14 CYS 39 H 0.14 0.12 0.08 -0.55 8.50 8.30 1ijcA14 CYS 39 HA 0.15 0.72 1.09 -0.75 4.58 5.78 1ijcA14 CYS 39 HB2 0.05 -0.09 -0.01 -0.04 2.97 2.88 1ijcA14 CYS 39 HB3 0.09 0.10 -0.21 -0.04 2.97 2.91 1ijcA14 ALA 40 H 0.03 0.37 0.17 -0.55 8.40 8.43 1ijcA14 ALA 40 HA -0.19 0.22 0.88 -0.75 4.34 4.49 1ijcA14 ALA 40 HB3 -0.46 0.03 -0.06 -0.04 1.41 0.89 1ijcA14 LYS 41 H -0.20 0.12 0.12 -0.55 8.42 7.91 1ijcA14 LYS 41 HA -0.21 0.13 0.56 -0.75 4.32 4.05 1ijcA14 LYS 41 HB2 -0.18 -0.06 0.18 -0.04 1.87 1.77 1ijcA14 LYS 41 HB3 -0.21 0.03 0.00 -0.04 1.79 1.57 1ijcA14 LYS 41 HG2 -0.12 -0.02 0.05 -0.04 1.46 1.33 1ijcA14 LYS 41 HG3 -0.13 0.04 0.06 -0.04 1.46 1.39 1ijcA14 LYS 41 HD2 -0.09 0.30 0.09 -0.04 1.69 1.95 1ijcA14 LYS 41 HD3 -0.12 -0.16 -0.06 -0.04 1.68 1.30 1ijcA14 LYS 41 HE2 -0.08 0.01 -0.07 -0.04 2.99 2.81 1ijcA14 LYS 41 HE3 -0.11 -0.09 -0.07 -0.04 2.99 2.69 1ijcA14 THR 42 H -0.26 0.00 -0.02 -0.55 8.28 7.46 1ijcA14 THR 42 HA -0.94 0.28 0.83 -0.75 4.39 3.80 1ijcA14 THR 42 HB -0.12 -0.16 0.21 -0.04 4.32 4.22 1ijcA14 THR 42 HG23 -0.21 0.02 -0.04 -0.04 1.22 0.95 1ijcA14 CYS 43 H 0.03 0.18 0.13 -0.55 8.50 8.29 1ijcA14 CYS 43 HA 0.24 0.16 0.83 -0.75 4.58 5.05 1ijcA14 CYS 43 HB2 0.32 0.07 -0.03 -0.04 2.97 3.29 1ijcA14 CYS 43 HB3 0.18 0.05 0.08 -0.04 2.97 3.24 1ijcA14 THR 44 H 0.10 0.12 -0.02 -0.55 8.28 7.93 1ijcA14 THR 44 HA 0.01 0.24 0.70 -0.75 4.39 4.59 1ijcA14 THR 44 HB -0.05 -0.01 -0.28 -0.04 4.32 3.93 1ijcA14 THR 44 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.12 1ijcA14 GLU 45 H 0.05 0.04 -0.09 -0.55 8.60 8.06 1ijcA14 GLU 45 HA 0.03 0.05 0.16 -0.75 4.29 3.76 1ijcA14 GLU 45 HB2 0.03 -0.06 0.12 -0.04 2.09 2.14 1ijcA14 GLU 45 HB3 0.02 0.02 -0.02 -0.04 1.99 1.97 1ijcA14 GLU 45 HG2 -0.05 0.69 0.40 -0.04 2.34 3.34 1ijcA14 GLU 45 HG3 0.00 -0.24 0.17 -0.04 2.34 2.23 1ijcA14 ILE 46 H 0.02 0.24 0.26 -0.55 8.25 8.23 1ijcA14 ILE 46 HA 0.07 0.19 0.83 -0.75 4.18 4.51 1ijcA14 ILE 46 HB 0.25 -0.13 0.12 -0.04 1.89 2.09 1ijcA14 ILE 46 HG12 0.04 -0.02 -0.06 -0.04 1.49 1.41 1ijcA14 ILE 46 HG13 0.06 0.32 -0.73 -0.04 1.21 0.82 1ijcA14 ILE 46 HG23 0.12 -0.00 -0.08 -0.04 0.93 0.92 1ijcA14 ILE 46 HD13 0.00 -0.05 -0.05 -0.04 0.88 0.74 1ijcA14 ASP 47 H 0.06 0.21 -0.00 -0.55 8.40 8.12 1ijcA14 ASP 47 HA 0.12 0.20 0.95 -0.75 4.63 5.15 1ijcA14 ASP 47 HB2 0.09 0.05 0.24 -0.04 2.71 3.05 1ijcA14 ASP 47 HB3 0.12 0.02 0.11 -0.04 2.70 2.91 1ijcA14 THR 48 H 0.06 0.70 0.07 -0.55 8.28 8.57 1ijcA14 THR 48 HA 0.15 0.21 0.80 -0.75 4.39 4.80 1ijcA14 THR 48 HB 0.07 -0.00 0.22 -0.04 4.32 4.56 1ijcA14 THR 48 HG23 0.05 0.04 -0.09 -0.04 1.22 1.17 1ijcA14 TRP 49 H -0.38 -0.01 0.20 -0.55 7.97 7.24 1ijcA14 TRP 49 HA 0.04 0.27 0.82 -0.75 4.62 5.00 1ijcA14 TRP 49 HB2 0.03 0.06 -0.00 -0.04 3.23 3.27 1ijcA14 TRP 49 HB3 0.03 0.06 0.07 -0.04 3.23 3.35 1ijcA14 TRP 49 HD1 0.05 0.03 0.09 -0.04 7.22 7.35 1ijcA14 TRP 49 HE1 0.06 0.05 0.05 -0.04 10.20 10.32 1ijcA14 TRP 49 HE3 0.02 0.07 -0.09 -0.04 7.59 7.55 1ijcA14 TRP 49 HZ2 0.05 0.03 0.02 -0.04 7.44 7.50 1ijcA14 TRP 49 HZ3 0.02 0.05 -0.03 -0.04 7.13 7.14 1ijcA14 TRP 49 HH2 0.04 0.03 -0.01 -0.04 7.19 7.21 1ijcA14 ASN 50 H -1.08 -0.09 0.20 -0.55 8.53 7.01 1ijcA14 ASN 50 HA -0.10 0.32 0.91 -0.75 4.76 5.14 1ijcA14 ASN 50 HB2 -0.13 0.11 0.04 -0.04 2.88 2.86 1ijcA14 ASN 50 HB3 -0.69 0.01 0.02 -0.04 2.79 2.09 1ijcA14 ASN 50 HD21 -1.95 -0.04 0.06 -0.04 7.03 5.06 1ijcA14 ASN 50 HD22 -0.54 0.01 -0.05 -0.04 7.74 7.11 1ijcA14 VAL 51 H -0.45 -0.15 0.11 -0.55 8.24 7.21 1ijcA14 VAL 51 HA -0.16 0.47 1.07 -0.75 4.13 4.76 1ijcA14 VAL 51 HB -0.05 -0.12 0.17 -0.04 2.12 2.08 1ijcA14 VAL 51 HG13 0.56 0.04 -0.12 -0.04 0.97 1.40 1ijcA14 VAL 51 HG23 0.27 -0.00 -0.01 -0.04 0.95 1.17 1ijcA14 TYR 52 H -0.14 0.46 0.32 -0.55 8.29 8.38 1ijcA14 TYR 52 HA 0.04 0.32 1.08 -0.75 4.56 5.24 1ijcA14 TYR 52 HB2 -0.05 0.06 -0.08 -0.04 3.06 2.95 1ijcA14 TYR 52 HB3 -0.13 -0.00 0.10 -0.04 2.98 2.91 1ijcA14 TYR 52 HD2 -0.05 -0.02 0.01 -0.04 7.15 7.05 1ijcA14 TYR 52 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.74 1ijcA14 ASN 53 H -0.03 0.41 0.15 -0.55 8.53 8.50 1ijcA14 ASN 53 HA -0.04 0.38 1.00 -0.75 4.76 5.35 1ijcA14 ASN 53 HB2 0.46 0.00 -0.00 -0.04 2.88 3.30 1ijcA14 ASN 53 HB3 0.12 -0.23 0.23 -0.04 2.79 2.86 1ijcA14 ASN 53 HD21 0.31 0.00 -0.26 -0.04 7.03 7.04 1ijcA14 ASN 53 HD22 0.42 -0.04 -0.24 -0.04 7.74 7.85 1ijcA14 LYS 54 H -0.16 0.49 0.16 -0.55 8.42 8.35 1ijcA14 LYS 54 HA -0.11 0.09 0.99 -0.75 4.32 4.54 1ijcA14 LYS 54 HB2 -0.44 0.01 -0.11 -0.04 1.87 1.28 1ijcA14 LYS 54 HB3 -0.08 0.04 0.13 -0.04 1.79 1.84 1ijcA14 LYS 54 HG2 -0.02 -0.01 0.09 -0.04 1.46 1.48 1ijcA14 LYS 54 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 1ijcA14 LYS 54 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.63 1ijcA14 LYS 54 HD3 0.01 0.12 -0.21 -0.04 1.68 1.55 1ijcA14 LYS 54 HE2 0.04 -0.03 0.01 -0.04 2.99 2.98 1ijcA14 LYS 54 HE3 0.09 -0.03 0.00 -0.04 2.99 3.01 1ijcA14 CYS 55 H -0.00 0.12 0.18 -0.55 8.50 8.25 1ijcA14 CYS 55 HA 0.08 0.28 0.85 -0.75 4.58 5.04 1ijcA14 CYS 55 HB2 0.00 0.06 -0.01 -0.04 2.97 2.98 1ijcA14 CYS 55 HB3 0.12 0.07 0.02 -0.04 2.97 3.14 1ijcA14 CYS 56 H -0.06 0.17 0.23 -0.55 8.50 8.29 1ijcA14 CYS 56 HA -0.14 0.17 0.79 -0.75 4.58 4.65 1ijcA14 CYS 56 HB2 -0.01 0.18 -0.06 -0.04 2.97 3.04 1ijcA14 CYS 56 HB3 -0.05 -0.11 0.10 -0.04 2.97 2.87 1ijcA14 THR 57 H -0.13 0.15 0.18 -0.55 8.28 7.93 1ijcA14 THR 57 HA -0.19 0.28 0.83 -0.75 4.39 4.57 1ijcA14 THR 57 HB -0.16 0.08 0.17 -0.04 4.32 4.38 1ijcA14 THR 57 HG23 -0.56 -0.05 -0.29 -0.04 1.22 0.28 1ijcA14 THR 58 H -0.05 0.05 0.11 -0.55 8.28 7.84 1ijcA14 THR 58 HA -0.01 0.22 0.94 -0.75 4.39 4.79 1ijcA14 THR 58 HB -0.02 0.02 0.11 -0.04 4.32 4.39 1ijcA14 THR 58 HG23 -0.04 -0.06 -0.02 -0.04 1.22 1.06 1ijcA14 ASN 59 H 0.00 0.10 0.13 -0.55 8.53 8.21 1ijcA14 ASN 59 HA 0.02 0.09 0.40 -0.75 4.76 4.52 1ijcA14 ASN 59 HB2 0.01 0.01 0.15 -0.04 2.88 3.01 1ijcA14 ASN 59 HB3 -0.00 0.01 0.04 -0.04 2.79 2.79 1ijcA14 ASN 59 HD21 -0.01 0.00 -0.13 -0.04 7.03 6.85 1ijcA14 ASN 59 HD22 0.00 0.00 -0.09 -0.04 7.74 7.62 1ijcA14 LEU 60 H 0.04 0.35 0.14 -0.55 8.37 8.35 1ijcA14 LEU 60 HA 0.05 -0.09 0.32 -0.75 4.35 3.87 1ijcA14 LEU 60 HB2 -0.07 0.04 -0.09 -0.04 1.64 1.48 1ijcA14 LEU 60 HB3 -0.15 0.04 -0.00 -0.04 1.64 1.48 1ijcA14 LEU 60 HG 0.03 -0.08 -0.08 -0.04 1.64 1.47 1ijcA14 LEU 60 HD13 -0.04 0.00 -0.08 -0.04 0.93 0.77 1ijcA14 LEU 60 HD23 0.20 -0.02 -0.30 -0.04 0.89 0.73 1ijcA14 CYS 61 H 0.02 0.18 -0.23 -0.55 8.50 7.93 1ijcA14 CYS 61 HA -0.01 0.16 0.58 -0.75 4.58 4.55 1ijcA14 CYS 61 HB2 -0.01 0.30 0.08 -0.04 2.97 3.30 1ijcA14 CYS 61 HB3 -0.00 -0.07 0.04 -0.04 2.97 2.90 1ijcA14 ASN 62 H 0.03 0.03 -0.64 -0.55 8.53 7.41 1ijcA14 ASN 62 HA 0.04 0.14 0.81 -0.75 4.76 5.00 1ijcA14 ASN 62 HB2 0.07 0.11 -0.18 -0.04 2.88 2.84 1ijcA14 ASN 62 HB3 0.09 -0.14 -0.07 -0.04 2.79 2.63 1ijcA14 ASN 62 HD21 0.14 -0.33 0.10 -0.04 7.03 6.90 1ijcA14 ASN 62 HD22 0.11 0.23 0.11 -0.04 7.74 8.14 1ijcA14 THR 63 H 0.03 0.17 -0.08 -0.55 8.28 7.85 1ijcA14 THR 63 HA 0.09 0.26 0.57 -0.75 4.39 4.56 1ijcA14 THR 63 HB -0.04 -0.00 0.01 -0.04 4.32 4.25 1ijcA14 THR 63 HG23 -0.31 0.05 -0.16 -0.04 1.22 0.76