============================================================================= 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 -13.874 2.141 -11.798 -99.200 -91.000 HIS 12 0.900 -15.255 -2.258 -12.728 -99.200 -91.000 PHE 23 1.000 0.102 10.286 -7.796 -99.200 -91.000 TYR 25 0.840 -4.507 2.554 -2.438 -99.200 -91.000 TRP 27 1.040 -2.526 -4.779 -1.916 -99.200 -91.000 TRP6 27 1.020 -4.256 -5.633 -0.557 -99.200 -91.000 TRP 36 1.040 -5.892 -2.605 1.667 -99.200 -91.000 TRP6 36 1.020 -3.880 -3.762 2.090 -99.200 -91.000 TRP 49 1.040 5.343 -12.990 -2.996 -99.200 -91.000 TRP6 49 1.020 4.089 -14.388 -1.568 -99.200 -91.000 TYR 52 0.840 -1.845 -5.020 -10.135 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijcA17 MET 1 HA -0.03 -0.14 0.24 -0.75 4.52 3.84 1ijcA17 MET 1 HB2 -0.03 -0.00 0.04 -0.04 2.15 2.12 1ijcA17 MET 1 HB3 -0.03 0.00 -0.08 -0.04 2.03 1.88 1ijcA17 MET 1 HG2 -0.04 -0.04 -0.04 -0.04 2.63 2.46 1ijcA17 MET 1 HG3 -0.04 -0.08 -0.01 -0.04 2.56 2.39 1ijcA17 MET 1 HE3 -0.04 0.12 -0.29 -0.04 2.10 1.85 1ijcA17 GLU 2 H -0.04 0.03 0.15 -0.55 8.60 8.19 1ijcA17 GLU 2 HA -0.02 0.12 1.10 -0.75 4.29 4.74 1ijcA17 GLU 2 HB2 -0.09 -0.05 -0.05 -0.04 2.09 1.86 1ijcA17 GLU 2 HB3 -0.04 0.10 -0.12 -0.04 1.99 1.89 1ijcA17 GLU 2 HG2 -0.04 0.02 -0.03 -0.04 2.34 2.26 1ijcA17 GLU 2 HG3 -0.05 -0.12 0.17 -0.04 2.34 2.29 1ijcA17 CYS 3 H -0.00 0.31 0.20 -0.55 8.50 8.46 1ijcA17 CYS 3 HA -0.02 0.12 0.90 -0.75 4.58 4.82 1ijcA17 CYS 3 HB2 0.07 -0.05 -0.16 -0.04 2.97 2.80 1ijcA17 CYS 3 HB3 0.08 -0.04 0.02 -0.04 2.97 2.99 1ijcA17 TYR 4 H 0.13 0.14 0.09 -0.55 8.29 8.10 1ijcA17 TYR 4 HA 0.04 0.33 1.04 -0.75 4.56 5.22 1ijcA17 TYR 4 HB2 0.04 0.27 0.24 -0.04 3.06 3.58 1ijcA17 TYR 4 HB3 0.06 0.03 0.15 -0.04 2.98 3.18 1ijcA17 TYR 4 HD2 0.07 0.25 -0.24 -0.04 7.15 7.18 1ijcA17 TYR 4 HE2 -0.04 0.04 -0.39 -0.04 6.85 6.42 1ijcA17 ARG 5 H 0.21 0.42 0.12 -0.55 8.46 8.66 1ijcA17 ARG 5 HA 0.07 0.12 0.64 -0.75 4.34 4.41 1ijcA17 ARG 5 HB2 0.09 0.19 0.11 -0.04 1.90 2.24 1ijcA17 ARG 5 HB3 0.10 -0.12 -0.16 -0.04 1.80 1.58 1ijcA17 ARG 5 HG2 0.08 -0.00 -0.39 -0.04 1.67 1.32 1ijcA17 ARG 5 HG3 0.08 -0.02 -0.11 -0.04 1.67 1.58 1ijcA17 ARG 5 HD2 0.14 -0.00 0.01 -0.04 3.22 3.32 1ijcA17 ARG 5 HD3 0.14 -0.15 -0.18 -0.04 3.22 3.00 1ijcA17 CYS 6 H 0.07 0.27 0.18 -0.55 8.50 8.47 1ijcA17 CYS 6 HA 0.01 -0.04 1.02 -0.75 4.58 4.82 1ijcA17 CYS 6 HB2 -0.00 -0.06 0.07 -0.04 2.97 2.95 1ijcA17 CYS 6 HB3 0.04 0.05 0.25 -0.04 2.97 3.27 1ijcA17 GLY 7 H 0.03 0.01 -0.15 -0.55 8.43 7.77 1ijcA17 GLY 7 HA2 0.04 0.13 0.44 -0.51 4.01 4.11 1ijcA17 GLY 7 HA3 0.03 -0.15 0.36 -0.51 4.01 3.75 1ijcA17 VAL 8 H 0.02 0.04 0.16 -0.55 8.24 7.92 1ijcA17 VAL 8 HA 0.03 0.19 0.56 -0.75 4.13 4.16 1ijcA17 VAL 8 HB 0.02 0.01 0.15 -0.04 2.12 2.26 1ijcA17 VAL 8 HG13 0.01 -0.00 0.10 -0.04 0.97 1.04 1ijcA17 VAL 8 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 1ijcA17 SER 9 H 0.01 -0.02 0.10 -0.55 8.46 8.00 1ijcA17 SER 9 HA -0.01 0.31 0.87 -0.75 4.49 4.91 1ijcA17 SER 9 HB2 0.00 -0.04 -0.01 -0.04 3.95 3.86 1ijcA17 SER 9 HB3 -0.00 -0.02 0.02 -0.04 3.93 3.89 1ijcA17 GLY 10 H 0.00 -0.07 -0.17 -0.55 8.43 7.65 1ijcA17 GLY 10 HA2 -0.03 0.30 0.91 -0.51 4.01 4.68 1ijcA17 GLY 10 HA3 0.00 -0.03 0.28 -0.51 4.01 3.75 1ijcA17 CYS 11 H -0.06 0.08 0.18 -0.55 8.50 8.15 1ijcA17 CYS 11 HA -0.05 0.11 0.94 -0.75 4.58 4.84 1ijcA17 CYS 11 HB2 -0.13 -0.03 -0.12 -0.04 2.97 2.65 1ijcA17 CYS 11 HB3 -0.21 0.05 0.02 -0.04 2.97 2.79 1ijcA17 HIS 12 H -0.01 -0.12 0.09 -0.55 8.41 7.82 1ijcA17 HIS 12 HA -0.65 0.33 0.88 -0.75 4.63 4.44 1ijcA17 HIS 12 HB2 -0.14 -0.10 0.12 -0.04 3.26 3.11 1ijcA17 HIS 12 HB3 -0.10 0.01 0.25 -0.04 3.20 3.31 1ijcA17 HIS 12 HD2 -1.48 0.13 0.04 -0.04 6.97 5.61 1ijcA17 HIS 12 HE1 -0.08 -0.00 -0.02 -0.04 7.75 7.61 1ijcA17 LEU 13 H 0.12 0.49 -0.35 -0.55 8.37 8.07 1ijcA17 LEU 13 HA 0.19 0.13 0.79 -0.75 4.35 4.71 1ijcA17 LEU 13 HB2 0.12 0.03 -0.18 -0.04 1.64 1.56 1ijcA17 LEU 13 HB3 0.10 0.05 -0.15 -0.04 1.64 1.60 1ijcA17 LEU 13 HG 0.06 -0.14 -0.16 -0.04 1.64 1.36 1ijcA17 LEU 13 HD13 0.05 0.02 -0.06 -0.04 0.93 0.91 1ijcA17 LEU 13 HD23 0.08 -0.03 -0.60 -0.04 0.89 0.29 1ijcA17 LYS 14 H 0.13 0.16 0.12 -0.55 8.42 8.27 1ijcA17 LYS 14 HA -0.07 0.43 0.97 -0.75 4.32 4.90 1ijcA17 LYS 14 HB2 -0.41 0.04 -0.01 -0.04 1.87 1.45 1ijcA17 LYS 14 HB3 -0.06 -0.04 0.14 -0.04 1.79 1.79 1ijcA17 LYS 14 HG2 -0.05 -0.03 -0.19 -0.04 1.46 1.15 1ijcA17 LYS 14 HG3 -0.13 0.01 -0.13 -0.04 1.46 1.16 1ijcA17 LYS 14 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.62 1ijcA17 LYS 14 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.53 1ijcA17 LYS 14 HE2 -0.16 0.01 -0.04 -0.04 2.99 2.76 1ijcA17 LYS 14 HE3 -0.11 0.01 -0.01 -0.04 2.99 2.83 1ijcA17 ILE 15 H 0.03 0.46 0.22 -0.55 8.25 8.41 1ijcA17 ILE 15 HA 0.02 0.17 0.80 -0.75 4.18 4.42 1ijcA17 ILE 15 HB 0.05 0.00 -0.06 -0.04 1.89 1.84 1ijcA17 ILE 15 HG12 0.03 0.04 -0.40 -0.04 1.49 1.12 1ijcA17 ILE 15 HG13 0.03 -0.03 0.08 -0.04 1.21 1.24 1ijcA17 ILE 15 HG23 0.06 0.03 -0.08 -0.04 0.93 0.91 1ijcA17 ILE 15 HD13 0.05 -0.01 -0.06 -0.04 0.88 0.82 1ijcA17 THR 16 H 0.01 0.17 0.13 -0.55 8.28 8.05 1ijcA17 THR 16 HA -0.00 0.17 0.91 -0.75 4.39 4.72 1ijcA17 THR 16 HB 0.00 -0.02 0.10 -0.04 4.32 4.37 1ijcA17 THR 16 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.07 1ijcA17 CYS 17 H 0.01 0.61 0.21 -0.55 8.50 8.77 1ijcA17 CYS 17 HA 0.02 0.08 1.00 -0.75 4.58 4.92 1ijcA17 CYS 17 HB2 0.04 0.22 -0.14 -0.04 2.97 3.05 1ijcA17 CYS 17 HB3 0.04 -0.10 0.03 -0.04 2.97 2.90 1ijcA17 SER 18 H 0.02 0.11 0.20 -0.55 8.46 8.24 1ijcA17 SER 18 HA 0.02 0.20 0.55 -0.75 4.49 4.50 1ijcA17 SER 18 HB2 0.01 -0.04 -0.37 -0.04 3.95 3.50 1ijcA17 SER 18 HB3 0.01 -0.05 -0.08 -0.04 3.93 3.76 1ijcA17 ALA 19 H 0.02 0.26 0.01 -0.55 8.40 8.14 1ijcA17 ALA 19 HA 0.01 0.04 0.36 -0.75 4.34 4.00 1ijcA17 ALA 19 HB3 0.01 0.03 0.17 -0.04 1.41 1.57 1ijcA17 GLU 20 H 0.02 0.11 -0.65 -0.55 8.60 7.53 1ijcA17 GLU 20 HA 0.01 0.22 0.88 -0.75 4.29 4.64 1ijcA17 GLU 20 HB2 0.01 0.03 0.04 -0.04 2.09 2.13 1ijcA17 GLU 20 HB3 0.01 0.00 -0.03 -0.04 1.99 1.93 1ijcA17 GLU 20 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1ijcA17 GLU 20 HG3 -0.00 0.01 -0.03 -0.04 2.34 2.28 1ijcA17 GLU 21 H 0.03 0.02 -0.01 -0.55 8.60 8.09 1ijcA17 GLU 21 HA 0.05 0.18 0.55 -0.75 4.29 4.32 1ijcA17 GLU 21 HB2 0.07 0.02 -0.20 -0.04 2.09 1.94 1ijcA17 GLU 21 HB3 0.06 0.14 -0.58 -0.04 1.99 1.57 1ijcA17 GLU 21 HG2 0.03 -0.16 -0.00 -0.04 2.34 2.17 1ijcA17 GLU 21 HG3 0.04 -0.04 0.04 -0.04 2.34 2.34 1ijcA17 THR 22 H 0.15 0.27 0.19 -0.55 8.28 8.34 1ijcA17 THR 22 HA 0.05 0.26 0.69 -0.75 4.39 4.64 1ijcA17 THR 22 HB 0.06 0.02 -0.02 -0.04 4.32 4.34 1ijcA17 THR 22 HG23 0.14 -0.02 -0.15 -0.04 1.22 1.15 1ijcA17 PHE 23 H 0.28 0.20 0.31 -0.55 8.34 8.58 1ijcA17 PHE 23 HA 0.04 0.31 0.96 -0.75 4.62 5.17 1ijcA17 PHE 23 HB2 0.02 0.17 -0.04 -0.04 3.15 3.26 1ijcA17 PHE 23 HB3 0.05 -0.09 -0.12 -0.04 3.06 2.86 1ijcA17 PHE 23 HD2 0.03 -0.10 -0.22 -0.04 7.28 6.94 1ijcA17 PHE 23 HE2 0.01 -0.02 -0.13 -0.04 7.38 7.21 1ijcA17 PHE 23 HZ 0.01 -0.02 -0.08 -0.04 7.32 7.20 1ijcA17 CYS 24 H 0.06 0.64 0.26 -0.55 8.50 8.91 1ijcA17 CYS 24 HA 0.16 0.26 0.96 -0.75 4.58 5.21 1ijcA17 CYS 24 HB2 0.05 -0.07 0.21 -0.04 2.97 3.12 1ijcA17 CYS 24 HB3 0.08 -0.04 0.08 -0.04 2.97 3.05 1ijcA17 TYR 25 H 0.40 0.55 0.28 -0.55 8.29 8.96 1ijcA17 TYR 25 HA 0.09 0.19 0.90 -0.75 4.56 4.98 1ijcA17 TYR 25 HB2 0.09 -0.13 -0.08 -0.04 3.06 2.90 1ijcA17 TYR 25 HB3 0.10 -0.01 0.00 -0.04 2.98 3.02 1ijcA17 TYR 25 HD2 0.11 0.10 -0.11 -0.04 7.15 7.22 1ijcA17 TYR 25 HE2 0.15 -0.08 -0.23 -0.04 6.85 6.65 1ijcA17 LYS 26 H -0.01 0.40 0.20 -0.55 8.42 8.46 1ijcA17 LYS 26 HA -0.29 0.18 0.90 -0.75 4.32 4.36 1ijcA17 LYS 26 HB2 -0.11 0.05 -0.03 -0.04 1.87 1.75 1ijcA17 LYS 26 HB3 -0.07 0.12 -0.05 -0.04 1.79 1.75 1ijcA17 LYS 26 HG2 -0.00 0.02 0.00 -0.04 1.46 1.44 1ijcA17 LYS 26 HG3 -0.10 -0.06 0.32 -0.04 1.46 1.57 1ijcA17 LYS 26 HD2 0.02 0.21 -0.12 -0.04 1.69 1.76 1ijcA17 LYS 26 HD3 0.05 -0.10 0.07 -0.04 1.68 1.66 1ijcA17 LYS 26 HE2 0.05 -0.05 0.04 -0.04 2.99 2.98 1ijcA17 LYS 26 HE3 -0.07 0.04 0.01 -0.04 2.99 2.92 1ijcA17 TRP 27 H 0.02 0.44 -0.02 -0.55 7.97 7.85 1ijcA17 TRP 27 HA -0.15 0.26 0.91 -0.75 4.62 4.88 1ijcA17 TRP 27 HB2 0.25 -0.02 -0.01 -0.04 3.23 3.40 1ijcA17 TRP 27 HB3 0.33 0.02 0.15 -0.04 3.23 3.69 1ijcA17 TRP 27 HD1 0.09 -0.03 -0.09 -0.04 7.22 7.14 1ijcA17 TRP 27 HE1 -0.03 -0.06 -0.06 -0.04 10.20 10.01 1ijcA17 TRP 27 HE3 -0.50 -0.50 -0.03 -0.04 7.59 6.52 1ijcA17 TRP 27 HZ2 -0.45 -0.08 -0.08 -0.04 7.44 6.80 1ijcA17 TRP 27 HZ3 -1.71 -0.10 -0.70 -0.04 7.13 4.58 1ijcA17 TRP 27 HH2 -0.97 -0.09 -0.08 -0.04 7.19 6.02 1ijcA17 LEU 28 H -0.71 0.24 0.19 -0.55 8.37 7.55 1ijcA17 LEU 28 HA -0.98 0.23 0.98 -0.75 4.35 3.82 1ijcA17 LEU 28 HB2 -0.22 0.07 -0.12 -0.04 1.64 1.33 1ijcA17 LEU 28 HB3 -0.09 0.00 0.12 -0.04 1.64 1.63 1ijcA17 LEU 28 HG -0.30 -0.05 -0.36 -0.04 1.64 0.89 1ijcA17 LEU 28 HD13 -0.38 0.02 -0.09 -0.04 0.93 0.43 1ijcA17 LEU 28 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.66 1ijcA17 ASN 29 H -1.07 0.40 0.08 -0.55 8.53 7.40 1ijcA17 ASN 29 HA -0.53 0.27 1.06 -0.75 4.76 4.81 1ijcA17 ASN 29 HB2 -0.81 0.13 0.04 -0.04 2.88 2.21 1ijcA17 ASN 29 HB3 -0.55 -0.21 0.27 -0.04 2.79 2.27 1ijcA17 ASN 29 HD21 -0.00 0.16 -0.00 -0.04 7.03 7.14 1ijcA17 ASN 29 HD22 -0.01 0.08 0.05 -0.04 7.74 7.82 1ijcA17 LYS 30 H -0.26 0.70 0.27 -0.55 8.42 8.57 1ijcA17 LYS 30 HA -0.17 0.16 0.62 -0.75 4.32 4.17 1ijcA17 LYS 30 HB2 -0.14 0.07 0.26 -0.04 1.87 2.01 1ijcA17 LYS 30 HB3 -0.07 0.01 0.22 -0.04 1.79 1.90 1ijcA17 LYS 30 HG2 -0.12 -0.01 0.02 -0.04 1.46 1.31 1ijcA17 LYS 30 HG3 -0.15 0.04 -0.04 -0.04 1.46 1.27 1ijcA17 LYS 30 HD2 -0.08 -0.01 -0.00 -0.04 1.69 1.56 1ijcA17 LYS 30 HD3 -0.05 0.10 0.06 -0.04 1.68 1.74 1ijcA17 LYS 30 HE2 -0.03 -0.03 0.09 -0.04 2.99 2.98 1ijcA17 LYS 30 HE3 -0.05 -0.01 0.04 -0.04 2.99 2.93 1ijcA17 ILE 31 H -0.16 -0.16 -0.52 -0.55 8.25 6.85 1ijcA17 ILE 31 HA -0.03 0.30 0.94 -0.75 4.18 4.63 1ijcA17 ILE 31 HB -0.07 -0.09 0.04 -0.04 1.89 1.72 1ijcA17 ILE 31 HG12 -0.08 -0.02 -0.32 -0.04 1.49 1.03 1ijcA17 ILE 31 HG13 -0.11 -0.04 -0.04 -0.04 1.21 0.98 1ijcA17 ILE 31 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 1ijcA17 ILE 31 HD13 0.11 0.02 0.02 -0.04 0.88 0.99 1ijcA17 SER 32 H -0.11 -0.15 0.05 -0.55 8.46 7.70 1ijcA17 SER 32 HA -0.04 0.31 0.89 -0.75 4.49 4.90 1ijcA17 SER 32 HB2 -0.00 -0.08 0.03 -0.04 3.95 3.85 1ijcA17 SER 32 HB3 -0.02 0.02 0.04 -0.04 3.93 3.93 1ijcA17 ASN 33 H -0.17 0.04 0.05 -0.55 8.53 7.90 1ijcA17 ASN 33 HA -0.22 0.17 0.39 -0.75 4.76 4.34 1ijcA17 ASN 33 HB2 -0.10 -0.04 -0.27 -0.04 2.88 2.43 1ijcA17 ASN 33 HB3 -0.10 0.20 0.17 -0.04 2.79 3.02 1ijcA17 ASN 33 HD21 -0.07 0.03 0.02 -0.04 7.03 6.96 1ijcA17 ASN 33 HD22 -0.09 -0.02 0.02 -0.04 7.74 7.61 1ijcA17 GLU 34 H -0.26 -0.16 -0.35 -0.55 8.60 7.29 1ijcA17 GLU 34 HA -0.16 0.18 0.59 -0.75 4.29 4.15 1ijcA17 GLU 34 HB2 -0.01 -0.12 0.02 -0.04 2.09 1.94 1ijcA17 GLU 34 HB3 0.10 -0.02 -0.12 -0.04 1.99 1.91 1ijcA17 GLU 34 HG2 -0.01 0.08 -0.04 -0.04 2.34 2.33 1ijcA17 GLU 34 HG3 0.05 -0.03 -0.04 -0.04 2.34 2.28 1ijcA17 ARG 35 H -0.16 0.26 0.19 -0.55 8.46 8.19 1ijcA17 ARG 35 HA -0.57 0.32 1.06 -0.75 4.34 4.40 1ijcA17 ARG 35 HB2 -0.14 -0.00 0.16 -0.04 1.90 1.88 1ijcA17 ARG 35 HB3 -0.14 0.02 0.01 -0.04 1.80 1.65 1ijcA17 ARG 35 HG2 -0.33 0.04 0.01 -0.04 1.67 1.34 1ijcA17 ARG 35 HG3 -0.40 -0.10 -0.41 -0.04 1.67 0.72 1ijcA17 ARG 35 HD2 -0.16 0.00 -0.03 -0.04 3.22 2.98 1ijcA17 ARG 35 HD3 -0.19 -0.02 -0.07 -0.04 3.22 2.90 1ijcA17 TRP 36 H 0.84 0.29 0.10 -0.55 7.97 8.65 1ijcA17 TRP 36 HA 0.19 0.21 0.85 -0.75 4.62 5.11 1ijcA17 TRP 36 HB2 0.40 -0.09 0.16 -0.04 3.23 3.66 1ijcA17 TRP 36 HB3 0.38 0.02 0.04 -0.04 3.23 3.63 1ijcA17 TRP 36 HD1 0.12 0.11 -0.06 -0.04 7.22 7.34 1ijcA17 TRP 36 HE1 -0.03 0.02 -0.08 -0.04 10.20 10.08 1ijcA17 TRP 36 HE3 -1.74 -0.04 -0.07 -0.04 7.59 5.70 1ijcA17 TRP 36 HZ2 -0.27 0.02 -0.06 -0.04 7.44 7.09 1ijcA17 TRP 36 HZ3 -1.52 -0.02 -0.07 -0.04 7.13 5.48 1ijcA17 TRP 36 HH2 -0.53 -0.01 -0.06 -0.04 7.19 6.55 1ijcA17 LEU 37 H 0.11 0.31 0.09 -0.55 8.37 8.33 1ijcA17 LEU 37 HA -0.46 0.43 1.17 -0.75 4.35 4.73 1ijcA17 LEU 37 HB2 -0.00 -0.12 0.13 -0.04 1.64 1.61 1ijcA17 LEU 37 HB3 -0.00 0.24 0.29 -0.04 1.64 2.12 1ijcA17 LEU 37 HG -0.10 -0.03 0.09 -0.04 1.64 1.56 1ijcA17 LEU 37 HD13 -0.09 -0.07 -0.35 -0.04 0.93 0.38 1ijcA17 LEU 37 HD23 -0.04 0.10 -0.08 -0.04 0.89 0.82 1ijcA17 GLY 38 H -0.12 0.64 0.34 -0.55 8.43 8.75 1ijcA17 GLY 38 HA2 0.14 -0.01 0.28 -0.51 4.01 3.90 1ijcA17 GLY 38 HA3 0.28 0.09 0.40 -0.51 4.01 4.27 1ijcA17 CYS 39 H 0.15 0.14 0.12 -0.55 8.50 8.36 1ijcA17 CYS 39 HA 0.18 0.51 1.03 -0.75 4.58 5.55 1ijcA17 CYS 39 HB2 0.08 -0.07 0.05 -0.04 2.97 2.99 1ijcA17 CYS 39 HB3 0.09 0.08 -0.13 -0.04 2.97 2.97 1ijcA17 ALA 40 H 0.17 0.56 0.32 -0.55 8.40 8.91 1ijcA17 ALA 40 HA -0.03 0.22 0.92 -0.75 4.34 4.69 1ijcA17 ALA 40 HB3 -0.16 0.01 -0.00 -0.04 1.41 1.22 1ijcA17 LYS 41 H -0.09 0.12 0.17 -0.55 8.42 8.07 1ijcA17 LYS 41 HA 0.00 0.13 0.73 -0.75 4.32 4.42 1ijcA17 LYS 41 HB2 -0.08 -0.06 0.14 -0.04 1.87 1.82 1ijcA17 LYS 41 HB3 -0.08 0.02 0.02 -0.04 1.79 1.71 1ijcA17 LYS 41 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 1ijcA17 LYS 41 HG3 -0.01 0.10 0.10 -0.04 1.46 1.61 1ijcA17 LYS 41 HD2 -0.00 0.20 -0.16 -0.04 1.69 1.68 1ijcA17 LYS 41 HD3 0.00 -0.22 -0.31 -0.04 1.68 1.12 1ijcA17 LYS 41 HE2 -0.03 0.03 -0.10 -0.04 2.99 2.85 1ijcA17 LYS 41 HE3 -0.06 -0.17 0.09 -0.04 2.99 2.81 1ijcA17 THR 42 H -0.19 -0.04 -0.01 -0.55 8.28 7.49 1ijcA17 THR 42 HA -0.60 0.28 0.82 -0.75 4.39 4.13 1ijcA17 THR 42 HB -0.20 -0.00 0.11 -0.04 4.32 4.18 1ijcA17 THR 42 HG23 -0.19 0.05 0.01 -0.04 1.22 1.05 1ijcA17 CYS 43 H -0.24 0.24 0.12 -0.55 8.50 8.07 1ijcA17 CYS 43 HA -0.04 0.15 0.88 -0.75 4.58 4.82 1ijcA17 CYS 43 HB2 0.02 0.07 -0.11 -0.04 2.97 2.91 1ijcA17 CYS 43 HB3 -0.06 0.05 0.07 -0.04 2.97 3.00 1ijcA17 THR 44 H 0.03 0.14 -0.03 -0.55 8.28 7.87 1ijcA17 THR 44 HA -0.02 0.27 0.82 -0.75 4.39 4.71 1ijcA17 THR 44 HB -0.12 -0.04 -0.18 -0.04 4.32 3.94 1ijcA17 THR 44 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.06 1ijcA17 GLU 45 H 0.06 0.04 -0.20 -0.55 8.60 7.94 1ijcA17 GLU 45 HA 0.09 -0.01 0.13 -0.75 4.29 3.75 1ijcA17 GLU 45 HB2 0.07 -0.05 0.08 -0.04 2.09 2.15 1ijcA17 GLU 45 HB3 0.07 0.01 -0.03 -0.04 1.99 2.01 1ijcA17 GLU 45 HG2 0.06 0.54 0.29 -0.04 2.34 3.20 1ijcA17 GLU 45 HG3 0.08 -0.12 0.13 -0.04 2.34 2.39 1ijcA17 ILE 46 H 0.11 0.19 0.26 -0.55 8.25 8.26 1ijcA17 ILE 46 HA 0.11 0.23 0.85 -0.75 4.18 4.61 1ijcA17 ILE 46 HB 0.32 -0.16 0.15 -0.04 1.89 2.16 1ijcA17 ILE 46 HG12 0.10 0.00 -0.06 -0.04 1.49 1.48 1ijcA17 ILE 46 HG13 0.13 0.40 -0.55 -0.04 1.21 1.15 1ijcA17 ILE 46 HG23 0.16 -0.00 -0.04 -0.04 0.93 1.00 1ijcA17 ILE 46 HD13 0.22 -0.04 -0.05 -0.04 0.88 0.97 1ijcA17 ASP 47 H 0.11 0.22 -0.06 -0.55 8.40 8.12 1ijcA17 ASP 47 HA 0.17 0.19 0.86 -0.75 4.63 5.09 1ijcA17 ASP 47 HB2 0.12 -0.05 0.13 -0.04 2.71 2.87 1ijcA17 ASP 47 HB3 0.11 0.02 0.27 -0.04 2.70 3.06 1ijcA17 THR 48 H 0.09 0.69 0.07 -0.55 8.28 8.58 1ijcA17 THR 48 HA 0.18 0.22 0.84 -0.75 4.39 4.88 1ijcA17 THR 48 HB 0.06 -0.28 0.30 -0.04 4.32 4.35 1ijcA17 THR 48 HG23 0.14 0.04 -0.07 -0.04 1.22 1.29 1ijcA17 TRP 49 H -0.19 -0.02 0.22 -0.55 7.97 7.42 1ijcA17 TRP 49 HA 0.02 0.28 0.86 -0.75 4.62 5.03 1ijcA17 TRP 49 HB2 0.02 0.05 0.01 -0.04 3.23 3.27 1ijcA17 TRP 49 HB3 0.02 0.06 0.06 -0.04 3.23 3.33 1ijcA17 TRP 49 HD1 0.05 0.01 0.10 -0.04 7.22 7.34 1ijcA17 TRP 49 HE1 0.05 0.04 0.06 -0.04 10.20 10.31 1ijcA17 TRP 49 HE3 0.02 0.06 -0.10 -0.04 7.59 7.53 1ijcA17 TRP 49 HZ2 0.05 0.02 0.02 -0.04 7.44 7.49 1ijcA17 TRP 49 HZ3 0.02 0.04 -0.02 -0.04 7.13 7.13 1ijcA17 TRP 49 HH2 0.03 0.03 0.00 -0.04 7.19 7.21 1ijcA17 ASN 50 H -1.07 -0.10 0.21 -0.55 8.53 7.02 1ijcA17 ASN 50 HA -0.17 0.30 0.90 -0.75 4.76 5.04 1ijcA17 ASN 50 HB2 -0.40 -0.15 0.02 -0.04 2.88 2.31 1ijcA17 ASN 50 HB3 -0.38 0.12 -0.01 -0.04 2.79 2.48 1ijcA17 ASN 50 HD21 -0.97 0.06 -0.01 -0.04 7.03 6.06 1ijcA17 ASN 50 HD22 -2.20 0.03 0.02 -0.04 7.74 5.56 1ijcA17 VAL 51 H -0.38 -0.16 0.14 -0.55 8.24 7.29 1ijcA17 VAL 51 HA -0.15 0.39 1.03 -0.75 4.13 4.66 1ijcA17 VAL 51 HB 0.04 -0.09 0.14 -0.04 2.12 2.17 1ijcA17 VAL 51 HG13 0.55 0.03 -0.01 -0.04 0.97 1.50 1ijcA17 VAL 51 HG23 0.15 -0.03 -0.02 -0.04 0.95 1.01 1ijcA17 TYR 52 H -0.20 0.37 0.29 -0.55 8.29 8.21 1ijcA17 TYR 52 HA 0.01 0.25 0.94 -0.75 4.56 5.01 1ijcA17 TYR 52 HB2 -0.07 0.08 -0.08 -0.04 3.06 2.94 1ijcA17 TYR 52 HB3 -0.18 0.00 0.08 -0.04 2.98 2.84 1ijcA17 TYR 52 HD2 -0.07 -0.01 -0.05 -0.04 7.15 6.97 1ijcA17 TYR 52 HE2 -0.03 0.00 -0.08 -0.04 6.85 6.70 1ijcA17 ASN 53 H 0.09 0.32 0.01 -0.55 8.53 8.40 1ijcA17 ASN 53 HA -0.08 0.36 0.93 -0.75 4.76 5.22 1ijcA17 ASN 53 HB2 0.38 0.06 0.04 -0.04 2.88 3.32 1ijcA17 ASN 53 HB3 0.15 -0.36 0.23 -0.04 2.79 2.78 1ijcA17 ASN 53 HD21 0.15 -0.02 -1.95 -0.04 7.03 5.16 1ijcA17 ASN 53 HD22 0.28 -0.08 -0.40 -0.04 7.74 7.50 1ijcA17 LYS 54 H -0.20 0.54 0.17 -0.55 8.42 8.38 1ijcA17 LYS 54 HA 0.01 0.09 0.96 -0.75 4.32 4.62 1ijcA17 LYS 54 HB2 -0.02 0.02 -0.08 -0.04 1.87 1.75 1ijcA17 LYS 54 HB3 -0.23 0.08 0.12 -0.04 1.79 1.72 1ijcA17 LYS 54 HG2 0.13 0.00 -0.03 -0.04 1.46 1.51 1ijcA17 LYS 54 HG3 0.05 -0.01 -0.22 -0.04 1.46 1.23 1ijcA17 LYS 54 HD2 0.08 0.34 -0.19 -0.04 1.69 1.88 1ijcA17 LYS 54 HD3 0.07 -0.28 0.20 -0.04 1.68 1.63 1ijcA17 LYS 54 HE2 0.12 -0.03 0.02 -0.04 2.99 3.07 1ijcA17 LYS 54 HE3 0.08 0.00 0.02 -0.04 2.99 3.05 1ijcA17 CYS 55 H 0.10 0.13 0.15 -0.55 8.50 8.33 1ijcA17 CYS 55 HA 0.18 0.32 0.88 -0.75 4.58 5.20 1ijcA17 CYS 55 HB2 0.24 0.04 -0.04 -0.04 2.97 3.17 1ijcA17 CYS 55 HB3 0.33 0.07 -0.04 -0.04 2.97 3.29 1ijcA17 CYS 56 H 0.12 0.32 0.24 -0.55 8.50 8.65 1ijcA17 CYS 56 HA 0.01 0.18 0.89 -0.75 4.58 4.91 1ijcA17 CYS 56 HB2 0.04 0.10 -0.02 -0.04 2.97 3.05 1ijcA17 CYS 56 HB3 -0.01 -0.05 0.03 -0.04 2.97 2.89 1ijcA17 THR 57 H -0.11 0.17 0.16 -0.55 8.28 7.96 1ijcA17 THR 57 HA -0.46 0.28 0.94 -0.75 4.39 4.40 1ijcA17 THR 57 HB -0.41 0.06 0.15 -0.04 4.32 4.07 1ijcA17 THR 57 HG23 -0.36 -0.03 -0.24 -0.04 1.22 0.55 1ijcA17 THR 58 H -0.08 0.02 0.03 -0.55 8.28 7.70 1ijcA17 THR 58 HA -0.06 0.20 0.97 -0.75 4.39 4.75 1ijcA17 THR 58 HB -0.03 0.02 0.08 -0.04 4.32 4.35 1ijcA17 THR 58 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 1ijcA17 ASN 59 H -0.04 0.11 0.11 -0.55 8.53 8.16 1ijcA17 ASN 59 HA -0.05 0.08 0.34 -0.75 4.76 4.37 1ijcA17 ASN 59 HB2 -0.04 -0.00 0.16 -0.04 2.88 2.95 1ijcA17 ASN 59 HB3 -0.05 0.04 -0.06 -0.04 2.79 2.68 1ijcA17 ASN 59 HD21 -0.05 -0.00 0.04 -0.04 7.03 6.97 1ijcA17 ASN 59 HD22 -0.04 0.01 0.00 -0.04 7.74 7.67 1ijcA17 LEU 60 H -0.09 0.44 0.25 -0.55 8.37 8.42 1ijcA17 LEU 60 HA -0.13 -0.03 0.31 -0.75 4.35 3.74 1ijcA17 LEU 60 HB2 -0.11 0.01 -0.10 -0.04 1.64 1.40 1ijcA17 LEU 60 HB3 -0.24 0.01 0.05 -0.04 1.64 1.41 1ijcA17 LEU 60 HG -0.17 -0.04 0.01 -0.04 1.64 1.40 1ijcA17 LEU 60 HD13 -0.20 -0.01 -0.05 -0.04 0.93 0.63 1ijcA17 LEU 60 HD23 -0.55 -0.02 -0.19 -0.04 0.89 0.09 1ijcA17 CYS 61 H -0.01 0.08 -0.26 -0.55 8.50 7.77 1ijcA17 CYS 61 HA 0.02 0.14 0.71 -0.75 4.58 4.70 1ijcA17 CYS 61 HB2 -0.01 0.15 0.07 -0.04 2.97 3.13 1ijcA17 CYS 61 HB3 0.00 -0.14 0.08 -0.04 2.97 2.86 1ijcA17 ASN 62 H 0.07 -0.01 -0.04 -0.55 8.53 8.00 1ijcA17 ASN 62 HA 0.09 0.13 0.83 -0.75 4.76 5.05 1ijcA17 ASN 62 HB2 0.05 0.08 -0.02 -0.04 2.88 2.95 1ijcA17 ASN 62 HB3 0.07 0.01 0.02 -0.04 2.79 2.85 1ijcA17 ASN 62 HD21 0.01 -0.03 -0.21 -0.04 7.03 6.76 1ijcA17 ASN 62 HD22 0.08 0.48 0.06 -0.04 7.74 8.32 1ijcA17 THR 63 H 0.11 0.14 0.00 -0.55 8.28 7.98 1ijcA17 THR 63 HA 0.13 0.26 0.65 -0.75 4.39 4.67 1ijcA17 THR 63 HB 0.28 0.07 -0.29 -0.04 4.32 4.33 1ijcA17 THR 63 HG23 0.10 0.01 -0.03 -0.04 1.22 1.26