============================================================================= 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 -13.926 2.087 -11.727 -99.200 -91.000 HIS 12 0.900 -15.596 -1.068 -13.958 -99.200 -91.000 PHE 23 1.000 -0.020 10.564 -7.796 -99.200 -91.000 TYR 25 0.840 -4.894 2.603 -2.390 -99.200 -91.000 TRP 27 1.040 -2.492 -4.577 -1.957 -99.200 -91.000 TRP6 27 1.020 -4.069 -5.620 -0.543 -99.200 -91.000 TRP 36 1.040 -6.008 -2.374 1.551 -99.200 -91.000 TRP6 36 1.020 -3.991 -3.516 1.996 -99.200 -91.000 TRP 49 1.040 6.010 -13.139 -3.802 -99.200 -91.000 TRP6 49 1.020 4.749 -14.162 -2.089 -99.200 -91.000 TYR 52 0.840 -1.636 -4.961 -10.185 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijcA16 MET 1 HA 0.03 -0.11 0.20 -0.75 4.52 3.89 1ijcA16 MET 1 HB2 0.05 0.02 0.10 -0.04 2.15 2.28 1ijcA16 MET 1 HB3 0.06 0.03 0.08 -0.04 2.03 2.16 1ijcA16 MET 1 HG2 0.06 -0.13 -0.54 -0.04 2.63 1.98 1ijcA16 MET 1 HG3 0.04 -0.19 0.19 -0.04 2.56 2.56 1ijcA16 MET 1 HE3 0.12 -0.15 -1.15 -0.04 2.10 0.87 1ijcA16 GLU 2 H 0.03 0.09 0.20 -0.55 8.60 8.38 1ijcA16 GLU 2 HA 0.05 0.17 1.18 -0.75 4.29 4.93 1ijcA16 GLU 2 HB2 0.04 -0.09 0.06 -0.04 2.09 2.06 1ijcA16 GLU 2 HB3 0.06 -0.02 -0.01 -0.04 1.99 1.98 1ijcA16 GLU 2 HG2 0.06 0.04 -0.40 -0.04 2.34 2.00 1ijcA16 GLU 2 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.29 1ijcA16 CYS 3 H 0.08 0.46 0.22 -0.55 8.50 8.71 1ijcA16 CYS 3 HA 0.07 0.11 0.83 -0.75 4.58 4.84 1ijcA16 CYS 3 HB2 0.09 -0.01 -0.13 -0.04 2.97 2.88 1ijcA16 CYS 3 HB3 0.10 -0.03 -0.10 -0.04 2.97 2.90 1ijcA16 TYR 4 H 0.13 0.18 0.02 -0.55 8.29 8.07 1ijcA16 TYR 4 HA -0.05 0.50 1.10 -0.75 4.56 5.36 1ijcA16 TYR 4 HB2 -0.09 -0.03 -0.15 -0.04 3.06 2.75 1ijcA16 TYR 4 HB3 -0.10 0.04 0.12 -0.04 2.98 2.99 1ijcA16 TYR 4 HD2 -0.18 0.04 -0.06 -0.04 7.15 6.91 1ijcA16 TYR 4 HE2 -1.27 -0.03 -0.11 -0.04 6.85 5.39 1ijcA16 ARG 5 H -0.09 0.36 0.10 -0.55 8.46 8.28 1ijcA16 ARG 5 HA -0.00 0.21 0.72 -0.75 4.34 4.51 1ijcA16 ARG 5 HB2 0.01 0.08 0.03 -0.04 1.90 1.99 1ijcA16 ARG 5 HB3 0.02 -0.05 -0.07 -0.04 1.80 1.66 1ijcA16 ARG 5 HG2 -0.09 -0.08 -0.09 -0.04 1.67 1.37 1ijcA16 ARG 5 HG3 -0.02 0.02 -0.24 -0.04 1.67 1.38 1ijcA16 ARG 5 HD2 0.00 0.03 -0.11 -0.04 3.22 3.10 1ijcA16 ARG 5 HD3 0.00 -0.04 -0.16 -0.04 3.22 2.98 1ijcA16 CYS 6 H -0.00 0.22 0.19 -0.55 8.50 8.36 1ijcA16 CYS 6 HA -0.06 0.03 1.01 -0.75 4.58 4.80 1ijcA16 CYS 6 HB2 -0.03 -0.02 0.10 -0.04 2.97 2.97 1ijcA16 CYS 6 HB3 -0.01 0.06 0.23 -0.04 2.97 3.21 1ijcA16 GLY 7 H -0.05 0.28 0.22 -0.55 8.43 8.34 1ijcA16 GLY 7 HA2 -0.01 0.10 0.41 -0.51 4.01 4.01 1ijcA16 GLY 7 HA3 -0.02 -0.16 0.47 -0.51 4.01 3.79 1ijcA16 VAL 8 H -0.01 -0.01 0.22 -0.55 8.24 7.89 1ijcA16 VAL 8 HA -0.00 0.30 0.88 -0.75 4.13 4.56 1ijcA16 VAL 8 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 1ijcA16 VAL 8 HG13 -0.00 -0.06 -0.03 -0.04 0.97 0.83 1ijcA16 VAL 8 HG23 0.00 0.02 0.05 -0.04 0.95 0.99 1ijcA16 SER 9 H -0.01 -0.10 0.18 -0.55 8.46 7.98 1ijcA16 SER 9 HA -0.01 0.30 0.85 -0.75 4.49 4.87 1ijcA16 SER 9 HB2 -0.01 0.04 -0.06 -0.04 3.95 3.88 1ijcA16 SER 9 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.88 1ijcA16 GLY 10 H -0.02 -0.04 0.01 -0.55 8.43 7.84 1ijcA16 GLY 10 HA2 -0.01 0.26 0.87 -0.51 4.01 4.62 1ijcA16 GLY 10 HA3 -0.02 0.02 0.27 -0.51 4.01 3.78 1ijcA16 CYS 11 H 0.01 0.24 0.04 -0.55 8.50 8.24 1ijcA16 CYS 11 HA -0.05 0.16 0.93 -0.75 4.58 4.86 1ijcA16 CYS 11 HB2 -0.00 0.00 -0.06 -0.04 2.97 2.86 1ijcA16 CYS 11 HB3 0.04 0.03 0.15 -0.04 2.97 3.15 1ijcA16 HIS 12 H -0.05 0.05 -0.24 -0.55 8.41 7.62 1ijcA16 HIS 12 HA -0.44 0.22 0.72 -0.75 4.63 4.37 1ijcA16 HIS 12 HB2 -0.01 -0.09 -0.11 -0.04 3.26 3.02 1ijcA16 HIS 12 HB3 -0.04 0.01 0.19 -0.04 3.20 3.31 1ijcA16 HIS 12 HD2 0.17 0.05 -0.04 -0.04 6.97 7.10 1ijcA16 HIS 12 HE1 0.11 0.01 -0.02 -0.04 7.75 7.81 1ijcA16 LEU 13 H -0.55 0.40 -0.03 -0.55 8.37 7.64 1ijcA16 LEU 13 HA -0.24 0.13 0.84 -0.75 4.35 4.33 1ijcA16 LEU 13 HB2 -0.18 0.17 0.10 -0.04 1.64 1.69 1ijcA16 LEU 13 HB3 -0.12 0.02 -0.04 -0.04 1.64 1.46 1ijcA16 LEU 13 HG -0.11 -0.01 -0.15 -0.04 1.64 1.33 1ijcA16 LEU 13 HD13 -0.10 0.00 0.00 -0.04 0.93 0.79 1ijcA16 LEU 13 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 1ijcA16 LYS 14 H -0.09 0.17 0.16 -0.55 8.42 8.10 1ijcA16 LYS 14 HA 0.17 0.38 0.96 -0.75 4.32 5.08 1ijcA16 LYS 14 HB2 0.28 0.04 0.01 -0.04 1.87 2.16 1ijcA16 LYS 14 HB3 0.12 -0.03 0.14 -0.04 1.79 1.97 1ijcA16 LYS 14 HG2 0.06 -0.00 -0.49 -0.04 1.46 0.98 1ijcA16 LYS 14 HG3 0.09 0.01 -0.13 -0.04 1.46 1.39 1ijcA16 LYS 14 HD2 0.06 -0.03 0.05 -0.04 1.69 1.73 1ijcA16 LYS 14 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 1ijcA16 LYS 14 HE2 0.06 0.01 -0.05 -0.04 2.99 2.97 1ijcA16 LYS 14 HE3 0.10 0.01 -0.02 -0.04 2.99 3.04 1ijcA16 ILE 15 H 0.08 0.57 0.22 -0.55 8.25 8.57 1ijcA16 ILE 15 HA 0.03 0.20 0.92 -0.75 4.18 4.57 1ijcA16 ILE 15 HB 0.02 0.03 -0.07 -0.04 1.89 1.82 1ijcA16 ILE 15 HG12 0.04 0.03 -0.74 -0.04 1.49 0.78 1ijcA16 ILE 15 HG13 0.03 0.02 -0.02 -0.04 1.21 1.19 1ijcA16 ILE 15 HG23 0.04 -0.04 -0.17 -0.04 0.93 0.73 1ijcA16 ILE 15 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.74 1ijcA16 THR 16 H 0.03 0.15 0.13 -0.55 8.28 8.05 1ijcA16 THR 16 HA 0.04 0.23 0.95 -0.75 4.39 4.85 1ijcA16 THR 16 HB 0.02 -0.06 0.15 -0.04 4.32 4.39 1ijcA16 THR 16 HG23 0.02 0.03 -0.15 -0.04 1.22 1.08 1ijcA16 CYS 17 H 0.04 0.56 0.32 -0.55 8.50 8.87 1ijcA16 CYS 17 HA 0.03 -0.09 0.75 -0.75 4.58 4.52 1ijcA16 CYS 17 HB2 0.05 0.42 0.10 -0.04 2.97 3.50 1ijcA16 CYS 17 HB3 0.05 -0.19 0.02 -0.04 2.97 2.80 1ijcA16 SER 18 H 0.02 0.02 0.21 -0.55 8.46 8.17 1ijcA16 SER 18 HA 0.01 0.12 0.33 -0.75 4.49 4.20 1ijcA16 SER 18 HB2 0.00 -0.18 0.14 -0.04 3.95 3.87 1ijcA16 SER 18 HB3 0.01 0.06 0.18 -0.04 3.93 4.14 1ijcA16 ALA 19 H 0.00 0.09 0.15 -0.55 8.40 8.10 1ijcA16 ALA 19 HA 0.00 0.22 0.36 -0.75 4.34 4.17 1ijcA16 ALA 19 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 1ijcA16 GLU 20 H -0.01 -0.12 -0.67 -0.55 8.60 7.26 1ijcA16 GLU 20 HA -0.03 0.11 0.47 -0.75 4.29 4.09 1ijcA16 GLU 20 HB2 -0.01 -0.08 0.03 -0.04 2.09 2.00 1ijcA16 GLU 20 HB3 -0.02 0.02 -0.08 -0.04 1.99 1.86 1ijcA16 GLU 20 HG2 -0.03 0.04 0.02 -0.04 2.34 2.34 1ijcA16 GLU 20 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1ijcA16 GLU 21 H -0.00 0.06 -0.22 -0.55 8.60 7.90 1ijcA16 GLU 21 HA -0.02 0.12 0.66 -0.75 4.29 4.30 1ijcA16 GLU 21 HB2 0.04 0.01 -0.10 -0.04 2.09 2.00 1ijcA16 GLU 21 HB3 0.03 -0.02 -0.40 -0.04 1.99 1.55 1ijcA16 GLU 21 HG2 0.00 -0.17 -0.06 -0.04 2.34 2.07 1ijcA16 GLU 21 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 1ijcA16 THR 22 H 0.00 0.16 0.19 -0.55 8.28 8.09 1ijcA16 THR 22 HA 0.08 0.29 0.80 -0.75 4.39 4.81 1ijcA16 THR 22 HB 0.07 0.04 0.09 -0.04 4.32 4.48 1ijcA16 THR 22 HG23 -0.03 -0.05 -0.37 -0.04 1.22 0.73 1ijcA16 PHE 23 H 0.18 0.17 0.32 -0.55 8.34 8.46 1ijcA16 PHE 23 HA 0.04 0.32 1.00 -0.75 4.62 5.21 1ijcA16 PHE 23 HB2 0.02 0.34 0.04 -0.04 3.15 3.51 1ijcA16 PHE 23 HB3 0.05 -0.13 -0.07 -0.04 3.06 2.87 1ijcA16 PHE 23 HD2 0.02 0.09 -0.45 -0.04 7.28 6.90 1ijcA16 PHE 23 HE2 0.01 -0.06 -0.08 -0.04 7.38 7.21 1ijcA16 PHE 23 HZ 0.01 -0.05 -0.05 -0.04 7.32 7.19 1ijcA16 CYS 24 H 0.03 0.50 0.21 -0.55 8.50 8.70 1ijcA16 CYS 24 HA 0.16 0.31 1.02 -0.75 4.58 5.31 1ijcA16 CYS 24 HB2 0.01 -0.10 0.04 -0.04 2.97 2.88 1ijcA16 CYS 24 HB3 0.03 -0.01 0.00 -0.04 2.97 2.95 1ijcA16 TYR 25 H 0.38 0.61 0.27 -0.55 8.29 8.99 1ijcA16 TYR 25 HA 0.05 0.17 0.91 -0.75 4.56 4.94 1ijcA16 TYR 25 HB2 0.09 -0.12 -0.08 -0.04 3.06 2.90 1ijcA16 TYR 25 HB3 0.09 -0.01 -0.04 -0.04 2.98 2.98 1ijcA16 TYR 25 HD2 0.11 0.10 -0.13 -0.04 7.15 7.20 1ijcA16 TYR 25 HE2 0.16 -0.08 -0.25 -0.04 6.85 6.64 1ijcA16 LYS 26 H -0.02 0.54 0.23 -0.55 8.42 8.61 1ijcA16 LYS 26 HA -0.30 0.19 0.97 -0.75 4.32 4.43 1ijcA16 LYS 26 HB2 -0.10 -0.01 -0.06 -0.04 1.87 1.67 1ijcA16 LYS 26 HB3 -0.16 -0.04 0.20 -0.04 1.79 1.75 1ijcA16 LYS 26 HG2 -0.14 -0.01 -0.07 -0.04 1.46 1.20 1ijcA16 LYS 26 HG3 -0.08 0.12 -0.20 -0.04 1.46 1.26 1ijcA16 LYS 26 HD2 -0.33 -0.04 -0.67 -0.04 1.69 0.61 1ijcA16 LYS 26 HD3 -0.19 0.01 -0.22 -0.04 1.68 1.24 1ijcA16 LYS 26 HE2 -0.09 0.11 -0.09 -0.04 2.99 2.87 1ijcA16 LYS 26 HE3 -0.42 -0.10 -0.00 -0.04 2.99 2.42 1ijcA16 TRP 27 H -0.05 0.44 -0.03 -0.55 7.97 7.78 1ijcA16 TRP 27 HA -0.18 0.20 0.93 -0.75 4.62 4.81 1ijcA16 TRP 27 HB2 0.27 0.00 -0.02 -0.04 3.23 3.44 1ijcA16 TRP 27 HB3 0.28 -0.07 0.16 -0.04 3.23 3.56 1ijcA16 TRP 27 HD1 0.09 -0.01 -0.14 -0.04 7.22 7.12 1ijcA16 TRP 27 HE1 0.00 -0.04 -0.08 -0.04 10.20 10.05 1ijcA16 TRP 27 HE3 -0.82 -0.29 -0.15 -0.04 7.59 6.29 1ijcA16 TRP 27 HZ2 -0.30 -0.06 -0.06 -0.04 7.44 6.99 1ijcA16 TRP 27 HZ3 -1.64 -0.15 -0.61 -0.04 7.13 4.69 1ijcA16 TRP 27 HH2 -0.78 -0.09 -0.03 -0.04 7.19 6.24 1ijcA16 LEU 28 H -0.89 0.34 0.16 -0.55 8.37 7.43 1ijcA16 LEU 28 HA -0.92 0.17 0.94 -0.75 4.35 3.79 1ijcA16 LEU 28 HB2 -0.44 0.06 -0.14 -0.04 1.64 1.08 1ijcA16 LEU 28 HB3 -0.40 -0.01 0.14 -0.04 1.64 1.32 1ijcA16 LEU 28 HG -0.28 -0.03 -0.25 -0.04 1.64 1.03 1ijcA16 LEU 28 HD13 -0.39 -0.01 -0.09 -0.04 0.93 0.39 1ijcA16 LEU 28 HD23 -0.12 0.01 -0.08 -0.04 0.89 0.66 1ijcA16 ASN 29 H -1.13 0.43 0.09 -0.55 8.53 7.37 1ijcA16 ASN 29 HA -0.62 0.17 1.01 -0.75 4.76 4.57 1ijcA16 ASN 29 HB2 -1.10 0.12 0.09 -0.04 2.88 1.95 1ijcA16 ASN 29 HB3 -0.61 -0.11 0.35 -0.04 2.79 2.37 1ijcA16 ASN 29 HD21 -0.08 0.13 0.07 -0.04 7.03 7.10 1ijcA16 ASN 29 HD22 -0.01 0.07 0.01 -0.04 7.74 7.77 1ijcA16 LYS 30 H -0.24 0.56 0.21 -0.55 8.42 8.40 1ijcA16 LYS 30 HA -0.13 0.16 0.61 -0.75 4.32 4.19 1ijcA16 LYS 30 HB2 -0.09 0.16 0.32 -0.04 1.87 2.22 1ijcA16 LYS 30 HB3 -0.03 -0.00 0.26 -0.04 1.79 1.98 1ijcA16 LYS 30 HG2 -0.09 -0.02 -0.02 -0.04 1.46 1.29 1ijcA16 LYS 30 HG3 -0.08 0.06 -0.00 -0.04 1.46 1.40 1ijcA16 LYS 30 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1ijcA16 LYS 30 HD3 0.00 0.05 0.08 -0.04 1.68 1.77 1ijcA16 LYS 30 HE2 -0.01 -0.02 0.10 -0.04 2.99 3.02 1ijcA16 LYS 30 HE3 -0.03 -0.00 0.02 -0.04 2.99 2.93 1ijcA16 ILE 31 H -0.12 -0.16 -0.64 -0.55 8.25 6.77 1ijcA16 ILE 31 HA 0.01 0.29 0.92 -0.75 4.18 4.64 1ijcA16 ILE 31 HB 0.00 -0.10 0.05 -0.04 1.89 1.80 1ijcA16 ILE 31 HG12 -0.02 -0.11 -0.27 -0.04 1.49 1.04 1ijcA16 ILE 31 HG13 0.02 -0.01 -0.05 -0.04 1.21 1.13 1ijcA16 ILE 31 HG23 0.05 0.02 -0.07 -0.04 0.93 0.89 1ijcA16 ILE 31 HD13 0.14 0.03 -0.01 -0.04 0.88 1.00 1ijcA16 SER 32 H -0.07 -0.17 0.09 -0.55 8.46 7.76 1ijcA16 SER 32 HA -0.02 0.30 0.92 -0.75 4.49 4.93 1ijcA16 SER 32 HB2 0.02 0.06 -0.01 -0.04 3.95 3.97 1ijcA16 SER 32 HB3 -0.00 -0.11 0.08 -0.04 3.93 3.86 1ijcA16 ASN 33 H -0.16 -0.08 0.17 -0.55 8.53 7.91 1ijcA16 ASN 33 HA -0.19 0.18 0.37 -0.75 4.76 4.36 1ijcA16 ASN 33 HB2 -0.07 -0.02 -0.31 -0.04 2.88 2.43 1ijcA16 ASN 33 HB3 -0.07 0.13 0.44 -0.04 2.79 3.25 1ijcA16 ASN 33 HD21 -0.06 -0.03 0.01 -0.04 7.03 6.92 1ijcA16 ASN 33 HD22 -0.05 0.03 0.02 -0.04 7.74 7.69 1ijcA16 GLU 34 H -0.23 -0.14 0.07 -0.55 8.60 7.76 1ijcA16 GLU 34 HA -0.14 0.21 0.70 -0.75 4.29 4.30 1ijcA16 GLU 34 HB2 -0.03 -0.12 0.08 -0.04 2.09 1.98 1ijcA16 GLU 34 HB3 -0.01 0.01 -0.09 -0.04 1.99 1.85 1ijcA16 GLU 34 HG2 -0.02 0.09 0.01 -0.04 2.34 2.38 1ijcA16 GLU 34 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27 1ijcA16 ARG 35 H -0.16 0.26 0.23 -0.55 8.46 8.24 1ijcA16 ARG 35 HA -0.49 0.21 1.00 -0.75 4.34 4.31 1ijcA16 ARG 35 HB2 -0.11 -0.06 0.03 -0.04 1.90 1.71 1ijcA16 ARG 35 HB3 -0.28 0.13 0.15 -0.04 1.80 1.76 1ijcA16 ARG 35 HG2 -0.20 -0.07 0.04 -0.04 1.67 1.40 1ijcA16 ARG 35 HG3 -0.11 0.00 0.05 -0.04 1.67 1.57 1ijcA16 ARG 35 HD2 -0.29 -0.04 -0.09 -0.04 3.22 2.76 1ijcA16 ARG 35 HD3 -0.21 0.10 -0.15 -0.04 3.22 2.92 1ijcA16 TRP 36 H 0.56 0.30 0.13 -0.55 7.97 8.42 1ijcA16 TRP 36 HA 0.17 0.22 0.94 -0.75 4.62 5.19 1ijcA16 TRP 36 HB2 0.39 -0.08 0.15 -0.04 3.23 3.64 1ijcA16 TRP 36 HB3 0.50 0.03 0.03 -0.04 3.23 3.75 1ijcA16 TRP 36 HD1 0.13 0.10 -0.05 -0.04 7.22 7.36 1ijcA16 TRP 36 HE1 -0.01 0.02 -0.09 -0.04 10.20 10.08 1ijcA16 TRP 36 HE3 -1.57 -0.04 -0.07 -0.04 7.59 5.86 1ijcA16 TRP 36 HZ2 -0.26 0.01 -0.07 -0.04 7.44 7.08 1ijcA16 TRP 36 HZ3 -1.71 -0.01 -0.07 -0.04 7.13 5.30 1ijcA16 TRP 36 HH2 -0.59 -0.00 -0.06 -0.04 7.19 6.50 1ijcA16 LEU 37 H 0.08 0.25 0.08 -0.55 8.37 8.22 1ijcA16 LEU 37 HA -0.49 0.45 1.18 -0.75 4.35 4.74 1ijcA16 LEU 37 HB2 -0.03 -0.18 0.23 -0.04 1.64 1.62 1ijcA16 LEU 37 HB3 -0.03 0.47 0.24 -0.04 1.64 2.27 1ijcA16 LEU 37 HG -0.13 -0.00 0.10 -0.04 1.64 1.57 1ijcA16 LEU 37 HD13 -0.12 -0.07 -0.20 -0.04 0.93 0.51 1ijcA16 LEU 37 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 1ijcA16 GLY 38 H -0.12 0.56 0.34 -0.55 8.43 8.67 1ijcA16 GLY 38 HA2 0.14 -0.01 0.27 -0.51 4.01 3.90 1ijcA16 GLY 38 HA3 0.33 0.09 0.38 -0.51 4.01 4.29 1ijcA16 CYS 39 H 0.15 0.13 0.12 -0.55 8.50 8.36 1ijcA16 CYS 39 HA 0.18 0.50 1.02 -0.75 4.58 5.52 1ijcA16 CYS 39 HB2 0.07 -0.07 0.01 -0.04 2.97 2.94 1ijcA16 CYS 39 HB3 0.09 0.13 -0.11 -0.04 2.97 3.04 1ijcA16 ALA 40 H 0.16 0.58 0.29 -0.55 8.40 8.88 1ijcA16 ALA 40 HA -0.04 0.18 0.81 -0.75 4.34 4.54 1ijcA16 ALA 40 HB3 -0.08 0.05 -0.10 -0.04 1.41 1.24 1ijcA16 LYS 41 H -0.08 0.09 0.16 -0.55 8.42 8.03 1ijcA16 LYS 41 HA -0.22 0.16 0.78 -0.75 4.32 4.29 1ijcA16 LYS 41 HB2 -0.14 0.01 -0.01 -0.04 1.87 1.69 1ijcA16 LYS 41 HB3 -0.13 0.13 0.13 -0.04 1.79 1.88 1ijcA16 LYS 41 HG2 -0.09 -0.13 0.19 -0.04 1.46 1.38 1ijcA16 LYS 41 HG3 -0.09 0.03 0.05 -0.04 1.46 1.41 1ijcA16 LYS 41 HD2 -0.07 0.04 -0.01 -0.04 1.69 1.60 1ijcA16 LYS 41 HD3 -0.07 0.09 -0.10 -0.04 1.68 1.55 1ijcA16 LYS 41 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.87 1ijcA16 LYS 41 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1ijcA16 THR 42 H -0.07 -0.05 0.03 -0.55 8.28 7.64 1ijcA16 THR 42 HA -0.06 0.28 0.85 -0.75 4.39 4.70 1ijcA16 THR 42 HB 0.01 0.04 0.14 -0.04 4.32 4.47 1ijcA16 THR 42 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.02 1ijcA16 CYS 43 H 0.11 0.20 0.14 -0.55 8.50 8.41 1ijcA16 CYS 43 HA 0.17 0.17 0.87 -0.75 4.58 5.04 1ijcA16 CYS 43 HB2 0.14 0.09 -0.08 -0.04 2.97 3.08 1ijcA16 CYS 43 HB3 0.11 0.06 0.06 -0.04 2.97 3.16 1ijcA16 THR 44 H 0.11 0.10 0.02 -0.55 8.28 7.96 1ijcA16 THR 44 HA 0.03 0.26 0.74 -0.75 4.39 4.66 1ijcA16 THR 44 HB -0.04 -0.01 -0.25 -0.04 4.32 3.98 1ijcA16 THR 44 HG23 0.14 -0.01 -0.17 -0.04 1.22 1.13 1ijcA16 GLU 45 H 0.09 -0.02 -0.06 -0.55 8.60 8.07 1ijcA16 GLU 45 HA 0.15 0.02 0.10 -0.75 4.29 3.80 1ijcA16 GLU 45 HB2 0.08 -0.07 0.12 -0.04 2.09 2.17 1ijcA16 GLU 45 HB3 0.09 0.03 -0.00 -0.04 1.99 2.06 1ijcA16 GLU 45 HG2 0.14 0.59 0.36 -0.04 2.34 3.38 1ijcA16 GLU 45 HG3 0.08 -0.14 0.16 -0.04 2.34 2.40 1ijcA16 ILE 46 H 0.19 0.19 0.23 -0.55 8.25 8.31 1ijcA16 ILE 46 HA 0.11 0.21 0.83 -0.75 4.18 4.58 1ijcA16 ILE 46 HB 0.35 -0.14 0.11 -0.04 1.89 2.17 1ijcA16 ILE 46 HG12 0.10 -0.04 -0.05 -0.04 1.49 1.46 1ijcA16 ILE 46 HG13 0.14 0.47 -0.69 -0.04 1.21 1.09 1ijcA16 ILE 46 HG23 0.14 0.00 -0.02 -0.04 0.93 1.01 1ijcA16 ILE 46 HD13 0.16 -0.06 -0.06 -0.04 0.88 0.88 1ijcA16 ASP 47 H 0.10 0.20 0.01 -0.55 8.40 8.16 1ijcA16 ASP 47 HA 0.12 0.13 0.95 -0.75 4.63 5.09 1ijcA16 ASP 47 HB2 0.08 -0.04 0.19 -0.04 2.71 2.90 1ijcA16 ASP 47 HB3 0.05 0.07 0.10 -0.04 2.70 2.87 1ijcA16 THR 48 H 0.00 0.59 0.23 -0.55 8.28 8.55 1ijcA16 THR 48 HA 0.07 0.24 0.90 -0.75 4.39 4.84 1ijcA16 THR 48 HB -0.39 0.01 0.22 -0.04 4.32 4.12 1ijcA16 THR 48 HG23 -0.06 0.00 -0.23 -0.04 1.22 0.89 1ijcA16 TRP 49 H -0.83 -0.02 0.23 -0.55 7.97 6.80 1ijcA16 TRP 49 HA 0.01 0.29 0.93 -0.75 4.62 5.10 1ijcA16 TRP 49 HB2 0.01 0.05 0.02 -0.04 3.23 3.27 1ijcA16 TRP 49 HB3 0.02 0.07 0.04 -0.04 3.23 3.32 1ijcA16 TRP 49 HD1 0.03 0.05 -0.02 -0.04 7.22 7.24 1ijcA16 TRP 49 HE1 0.04 0.04 0.03 -0.04 10.20 10.28 1ijcA16 TRP 49 HE3 0.02 0.06 -0.15 -0.04 7.59 7.48 1ijcA16 TRP 49 HZ2 0.04 0.03 0.02 -0.04 7.44 7.48 1ijcA16 TRP 49 HZ3 0.03 0.03 -0.03 -0.04 7.13 7.12 1ijcA16 TRP 49 HH2 0.04 0.02 -0.00 -0.04 7.19 7.21 1ijcA16 ASN 50 H -0.68 -0.21 0.22 -0.55 8.53 7.32 1ijcA16 ASN 50 HA -0.02 0.31 0.94 -0.75 4.76 5.24 1ijcA16 ASN 50 HB2 -0.14 -0.10 -0.04 -0.04 2.88 2.56 1ijcA16 ASN 50 HB3 0.12 0.13 -0.05 -0.04 2.79 2.94 1ijcA16 ASN 50 HD21 -0.75 0.04 0.01 -0.04 7.03 6.28 1ijcA16 ASN 50 HD22 -0.25 -0.03 -0.06 -0.04 7.74 7.36 1ijcA16 VAL 51 H -0.39 -0.16 0.20 -0.55 8.24 7.34 1ijcA16 VAL 51 HA -0.20 0.34 1.09 -0.75 4.13 4.60 1ijcA16 VAL 51 HB -0.06 -0.08 0.20 -0.04 2.12 2.14 1ijcA16 VAL 51 HG13 0.59 0.07 -0.12 -0.04 0.97 1.48 1ijcA16 VAL 51 HG23 0.15 -0.01 -0.01 -0.04 0.95 1.04 1ijcA16 TYR 52 H -0.23 0.57 0.31 -0.55 8.29 8.38 1ijcA16 TYR 52 HA -0.01 0.22 1.05 -0.75 4.56 5.06 1ijcA16 TYR 52 HB2 -0.06 0.02 -0.06 -0.04 3.06 2.92 1ijcA16 TYR 52 HB3 -0.15 0.02 0.06 -0.04 2.98 2.88 1ijcA16 TYR 52 HD2 -0.05 -0.00 -0.19 -0.04 7.15 6.86 1ijcA16 TYR 52 HE2 -0.03 -0.00 -0.17 -0.04 6.85 6.61 1ijcA16 ASN 53 H 0.23 0.25 -0.09 -0.55 8.53 8.37 1ijcA16 ASN 53 HA -0.08 0.43 1.05 -0.75 4.76 5.41 1ijcA16 ASN 53 HB2 0.59 0.04 -0.04 -0.04 2.88 3.43 1ijcA16 ASN 53 HB3 0.25 -0.25 0.15 -0.04 2.79 2.89 1ijcA16 ASN 53 HD21 0.59 0.02 -0.31 -0.04 7.03 7.29 1ijcA16 ASN 53 HD22 0.60 -0.09 -0.18 -0.04 7.74 8.04 1ijcA16 LYS 54 H -0.07 0.56 0.17 -0.55 8.42 8.52 1ijcA16 LYS 54 HA 0.13 0.08 0.96 -0.75 4.32 4.73 1ijcA16 LYS 54 HB2 0.38 0.03 -0.07 -0.04 1.87 2.17 1ijcA16 LYS 54 HB3 0.07 0.08 0.08 -0.04 1.79 1.98 1ijcA16 LYS 54 HG2 0.12 0.01 -0.07 -0.04 1.46 1.48 1ijcA16 LYS 54 HG3 0.04 -0.03 -0.31 -0.04 1.46 1.13 1ijcA16 LYS 54 HD2 0.01 0.46 -0.16 -0.04 1.69 1.95 1ijcA16 LYS 54 HD3 0.07 -0.25 0.19 -0.04 1.68 1.65 1ijcA16 LYS 54 HE2 0.06 -0.04 0.04 -0.04 2.99 3.01 1ijcA16 LYS 54 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1ijcA16 CYS 55 H 0.06 0.12 0.18 -0.55 8.50 8.31 1ijcA16 CYS 55 HA 0.06 0.33 0.90 -0.75 4.58 5.12 1ijcA16 CYS 55 HB2 -0.05 0.06 -0.02 -0.04 2.97 2.92 1ijcA16 CYS 55 HB3 0.05 0.12 0.02 -0.04 2.97 3.13 1ijcA16 CYS 56 H -0.10 0.25 0.24 -0.55 8.50 8.34 1ijcA16 CYS 56 HA -0.20 0.20 0.79 -0.75 4.58 4.63 1ijcA16 CYS 56 HB2 -0.05 0.13 -0.09 -0.04 2.97 2.92 1ijcA16 CYS 56 HB3 -0.08 -0.16 0.01 -0.04 2.97 2.70 1ijcA16 THR 57 H -0.16 0.12 0.16 -0.55 8.28 7.85 1ijcA16 THR 57 HA -0.05 0.33 0.88 -0.75 4.39 4.80 1ijcA16 THR 57 HB 0.18 0.09 0.16 -0.04 4.32 4.71 1ijcA16 THR 57 HG23 -0.71 -0.04 -0.39 -0.04 1.22 0.04 1ijcA16 THR 58 H -0.05 -0.09 0.01 -0.55 8.28 7.60 1ijcA16 THR 58 HA 0.00 0.29 0.92 -0.75 4.39 4.85 1ijcA16 THR 58 HB -0.03 0.01 0.07 -0.04 4.32 4.33 1ijcA16 THR 58 HG23 -0.04 0.05 0.09 -0.04 1.22 1.29 1ijcA16 ASN 59 H -0.02 0.17 0.16 -0.55 8.53 8.29 1ijcA16 ASN 59 HA -0.00 0.24 1.03 -0.75 4.76 5.27 1ijcA16 ASN 59 HB2 -0.00 0.06 -0.01 -0.04 2.88 2.89 1ijcA16 ASN 59 HB3 -0.02 -0.01 0.08 -0.04 2.79 2.79 1ijcA16 ASN 59 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 1ijcA16 ASN 59 HD22 0.00 0.01 -0.04 -0.04 7.74 7.67 1ijcA16 LEU 60 H -0.02 0.50 0.17 -0.55 8.37 8.47 1ijcA16 LEU 60 HA -0.08 0.01 0.13 -0.75 4.35 3.65 1ijcA16 LEU 60 HB2 -0.22 0.03 -0.19 -0.04 1.64 1.22 1ijcA16 LEU 60 HB3 -0.58 0.00 -0.07 -0.04 1.64 0.95 1ijcA16 LEU 60 HG -0.02 -0.06 -0.08 -0.04 1.64 1.44 1ijcA16 LEU 60 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1ijcA16 LEU 60 HD23 0.17 0.01 -0.43 -0.04 0.89 0.60 1ijcA16 CYS 61 H -0.06 -0.06 -0.91 -0.55 8.50 6.92 1ijcA16 CYS 61 HA -0.08 0.12 0.46 -0.75 4.58 4.32 1ijcA16 CYS 61 HB2 -0.05 -0.02 0.09 -0.04 2.97 2.95 1ijcA16 CYS 61 HB3 -0.05 -0.13 -0.03 -0.04 2.97 2.72 1ijcA16 ASN 62 H -0.06 -0.03 -0.40 -0.55 8.53 7.49 1ijcA16 ASN 62 HA -0.04 0.20 0.68 -0.75 4.76 4.85 1ijcA16 ASN 62 HB2 -0.05 0.04 -0.03 -0.04 2.88 2.79 1ijcA16 ASN 62 HB3 -0.02 0.09 -0.09 -0.04 2.79 2.72 1ijcA16 ASN 62 HD21 -0.08 0.09 -0.38 -0.04 7.03 6.61 1ijcA16 ASN 62 HD22 0.02 -0.13 -0.02 -0.04 7.74 7.56 1ijcA16 THR 63 H -0.11 0.30 -0.23 -0.55 8.28 7.70 1ijcA16 THR 63 HA 0.02 0.18 0.53 -0.75 4.39 4.37 1ijcA16 THR 63 HB -0.91 -0.02 -0.02 -0.04 4.32 3.33 1ijcA16 THR 63 HG23 -0.38 0.04 -0.10 -0.04 1.22 0.74