============================================================================= 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 -14.319 2.617 -11.618 -99.200 -91.000 HIS 12 0.900 -17.422 -2.883 -13.351 -99.200 -91.000 PHE 23 1.000 0.237 10.190 -7.529 -99.200 -91.000 TYR 25 0.840 -4.470 3.248 -2.668 -99.200 -91.000 TRP 27 1.040 -2.439 -4.736 -2.261 -99.200 -91.000 TRP6 27 1.020 -4.157 -5.452 -0.811 -99.200 -91.000 TRP 36 1.040 -5.549 -2.315 1.179 -99.200 -91.000 TRP6 36 1.020 -3.448 -3.325 1.541 -99.200 -91.000 TRP 49 1.040 5.317 -13.470 -2.745 -99.200 -91.000 TRP6 49 1.020 3.840 -14.730 -1.405 -99.200 -91.000 TYR 52 0.840 -1.203 -5.177 -10.364 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijcA19 MET 1 HA -0.00 -0.12 0.19 -0.75 4.52 3.84 1ijcA19 MET 1 HB2 -0.00 -0.03 -0.04 -0.04 2.15 2.03 1ijcA19 MET 1 HB3 -0.01 0.04 -0.04 -0.04 2.03 1.98 1ijcA19 MET 1 HG2 0.03 -0.02 -0.69 -0.04 2.63 1.90 1ijcA19 MET 1 HG3 0.01 -0.14 -0.22 -0.04 2.56 2.17 1ijcA19 MET 1 HE3 0.10 -0.07 -0.63 -0.04 2.10 1.45 1ijcA19 GLU 2 H -0.00 0.03 0.14 -0.55 8.60 8.22 1ijcA19 GLU 2 HA 0.03 -0.07 1.03 -0.75 4.29 4.52 1ijcA19 GLU 2 HB2 -0.02 -0.04 0.05 -0.04 2.09 2.05 1ijcA19 GLU 2 HB3 0.02 0.31 0.29 -0.04 1.99 2.57 1ijcA19 GLU 2 HG2 -0.00 0.03 -0.04 -0.04 2.34 2.28 1ijcA19 GLU 2 HG3 -0.02 -0.13 0.13 -0.04 2.34 2.29 1ijcA19 CYS 3 H 0.07 0.22 0.01 -0.55 8.50 8.26 1ijcA19 CYS 3 HA 0.07 0.14 0.83 -0.75 4.58 4.86 1ijcA19 CYS 3 HB2 0.11 -0.07 -0.15 -0.04 2.97 2.83 1ijcA19 CYS 3 HB3 0.13 -0.01 -0.09 -0.04 2.97 2.95 1ijcA19 TYR 4 H 0.17 0.19 0.03 -0.55 8.29 8.13 1ijcA19 TYR 4 HA 0.04 0.31 1.02 -0.75 4.56 5.17 1ijcA19 TYR 4 HB2 0.03 -0.21 -0.24 -0.04 3.06 2.60 1ijcA19 TYR 4 HB3 0.03 0.24 0.15 -0.04 2.98 3.37 1ijcA19 TYR 4 HD2 0.04 0.04 0.15 -0.04 7.15 7.34 1ijcA19 TYR 4 HE2 0.00 -0.07 -0.28 -0.04 6.85 6.46 1ijcA19 ARG 5 H 0.07 0.39 0.17 -0.55 8.46 8.53 1ijcA19 ARG 5 HA 0.01 0.15 0.93 -0.75 4.34 4.67 1ijcA19 ARG 5 HB2 0.03 0.00 0.19 -0.04 1.90 2.08 1ijcA19 ARG 5 HB3 0.05 0.10 -0.02 -0.04 1.80 1.89 1ijcA19 ARG 5 HG2 0.02 -0.01 -0.05 -0.04 1.67 1.59 1ijcA19 ARG 5 HG3 0.02 -0.01 -0.21 -0.04 1.67 1.43 1ijcA19 ARG 5 HD2 0.07 -0.07 -0.15 -0.04 3.22 3.02 1ijcA19 ARG 5 HD3 0.05 -0.02 -0.09 -0.04 3.22 3.11 1ijcA19 CYS 6 H -0.02 0.18 0.23 -0.55 8.50 8.34 1ijcA19 CYS 6 HA -0.10 0.02 1.09 -0.75 4.58 4.84 1ijcA19 CYS 6 HB2 -0.07 -0.05 0.07 -0.04 2.97 2.88 1ijcA19 CYS 6 HB3 -0.06 0.01 0.16 -0.04 2.97 3.03 1ijcA19 GLY 7 H -0.08 0.32 0.12 -0.55 8.43 8.25 1ijcA19 GLY 7 HA2 -0.02 0.17 0.65 -0.51 4.01 4.30 1ijcA19 GLY 7 HA3 -0.04 -0.10 0.35 -0.51 4.01 3.71 1ijcA19 VAL 8 H -0.02 0.10 0.16 -0.55 8.24 7.93 1ijcA19 VAL 8 HA -0.02 0.12 0.41 -0.75 4.13 3.88 1ijcA19 VAL 8 HB -0.01 0.02 0.17 -0.04 2.12 2.26 1ijcA19 VAL 8 HG13 -0.02 -0.04 0.08 -0.04 0.97 0.95 1ijcA19 VAL 8 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 1ijcA19 SER 9 H -0.04 0.01 -0.10 -0.55 8.46 7.78 1ijcA19 SER 9 HA -0.06 0.30 0.85 -0.75 4.49 4.83 1ijcA19 SER 9 HB2 -0.04 0.06 0.00 -0.04 3.95 3.94 1ijcA19 SER 9 HB3 -0.04 -0.06 0.04 -0.04 3.93 3.83 1ijcA19 GLY 10 H -0.07 0.22 -0.39 -0.55 8.43 7.65 1ijcA19 GLY 10 HA2 -0.15 0.24 0.82 -0.51 4.01 4.41 1ijcA19 GLY 10 HA3 -0.11 -0.02 0.26 -0.51 4.01 3.63 1ijcA19 CYS 11 H -0.33 0.18 0.13 -0.55 8.50 7.92 1ijcA19 CYS 11 HA -0.16 0.14 0.93 -0.75 4.58 4.73 1ijcA19 CYS 11 HB2 -0.20 -0.05 -0.10 -0.04 2.97 2.59 1ijcA19 CYS 11 HB3 -0.14 0.09 0.12 -0.04 2.97 3.00 1ijcA19 HIS 12 H -0.18 -0.02 -0.00 -0.55 8.41 7.67 1ijcA19 HIS 12 HA -0.64 0.32 0.89 -0.75 4.63 4.45 1ijcA19 HIS 12 HB2 -0.08 -0.06 0.14 -0.04 3.26 3.22 1ijcA19 HIS 12 HB3 -0.04 0.03 0.19 -0.04 3.20 3.34 1ijcA19 HIS 12 HD2 -0.13 0.37 -0.19 -0.04 6.97 6.97 1ijcA19 HIS 12 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.68 1ijcA19 LEU 13 H -0.37 0.44 -0.19 -0.55 8.37 7.70 1ijcA19 LEU 13 HA 0.01 0.12 0.83 -0.75 4.35 4.55 1ijcA19 LEU 13 HB2 -0.07 0.17 -0.01 -0.04 1.64 1.69 1ijcA19 LEU 13 HB3 0.01 0.01 -0.12 -0.04 1.64 1.51 1ijcA19 LEU 13 HG -0.03 -0.00 -0.21 -0.04 1.64 1.35 1ijcA19 LEU 13 HD13 -0.07 -0.02 -0.23 -0.04 0.93 0.57 1ijcA19 LEU 13 HD23 0.00 0.00 -0.09 -0.04 0.89 0.76 1ijcA19 LYS 14 H 0.19 0.18 0.13 -0.55 8.42 8.37 1ijcA19 LYS 14 HA 0.51 0.30 0.93 -0.75 4.32 5.31 1ijcA19 LYS 14 HB2 0.09 0.02 0.02 -0.04 1.87 1.96 1ijcA19 LYS 14 HB3 0.19 0.03 0.02 -0.04 1.79 1.99 1ijcA19 LYS 14 HG2 0.27 0.07 0.06 -0.04 1.46 1.81 1ijcA19 LYS 14 HG3 0.14 -0.05 0.21 -0.04 1.46 1.72 1ijcA19 LYS 14 HD2 0.07 -0.01 0.04 -0.04 1.69 1.75 1ijcA19 LYS 14 HD3 0.06 -0.00 0.02 -0.04 1.68 1.72 1ijcA19 LYS 14 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1ijcA19 LYS 14 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1ijcA19 ILE 15 H 0.18 0.48 0.16 -0.55 8.25 8.52 1ijcA19 ILE 15 HA 0.07 0.20 0.82 -0.75 4.18 4.52 1ijcA19 ILE 15 HB 0.07 0.04 -0.00 -0.04 1.89 1.96 1ijcA19 ILE 15 HG12 0.07 -0.16 -0.57 -0.04 1.49 0.79 1ijcA19 ILE 15 HG13 0.06 0.02 -0.08 -0.04 1.21 1.17 1ijcA19 ILE 15 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.78 1ijcA19 ILE 15 HD13 0.08 -0.00 -0.09 -0.04 0.88 0.83 1ijcA19 THR 16 H 0.05 0.19 0.13 -0.55 8.28 8.10 1ijcA19 THR 16 HA 0.03 0.11 1.02 -0.75 4.39 4.80 1ijcA19 THR 16 HB 0.03 -0.06 0.13 -0.04 4.32 4.37 1ijcA19 THR 16 HG23 0.01 0.06 -0.15 -0.04 1.22 1.10 1ijcA19 CYS 17 H 0.03 0.40 0.26 -0.55 8.50 8.65 1ijcA19 CYS 17 HA 0.03 -0.02 0.56 -0.75 4.58 4.40 1ijcA19 CYS 17 HB2 0.02 0.40 -0.01 -0.04 2.97 3.34 1ijcA19 CYS 17 HB3 0.04 -0.20 0.04 -0.04 2.97 2.81 1ijcA19 SER 18 H 0.01 0.03 0.25 -0.55 8.46 8.20 1ijcA19 SER 18 HA -0.00 0.28 0.92 -0.75 4.49 4.94 1ijcA19 SER 18 HB2 -0.00 -0.07 0.10 -0.04 3.95 3.94 1ijcA19 SER 18 HB3 -0.00 -0.05 0.12 -0.04 3.93 3.95 1ijcA19 ALA 19 H -0.01 0.17 0.13 -0.55 8.40 8.13 1ijcA19 ALA 19 HA -0.03 0.11 0.25 -0.75 4.34 3.91 1ijcA19 ALA 19 HB3 -0.02 0.00 0.05 -0.04 1.41 1.41 1ijcA19 GLU 20 H -0.02 -0.16 -0.94 -0.55 8.60 6.94 1ijcA19 GLU 20 HA -0.03 0.04 0.42 -0.75 4.29 3.97 1ijcA19 GLU 20 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.01 1ijcA19 GLU 20 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.91 1ijcA19 GLU 20 HG2 -0.02 0.03 0.05 -0.04 2.34 2.36 1ijcA19 GLU 20 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 1ijcA19 GLU 21 H -0.01 0.21 0.11 -0.55 8.60 8.36 1ijcA19 GLU 21 HA -0.03 0.13 0.66 -0.75 4.29 4.29 1ijcA19 GLU 21 HB2 0.03 -0.02 -0.14 -0.04 2.09 1.92 1ijcA19 GLU 21 HB3 0.02 -0.07 -0.45 -0.04 1.99 1.44 1ijcA19 GLU 21 HG2 -0.01 -0.11 -0.12 -0.04 2.34 2.07 1ijcA19 GLU 21 HG3 0.01 -0.14 0.09 -0.04 2.34 2.27 1ijcA19 THR 22 H -0.08 0.24 0.20 -0.55 8.28 8.08 1ijcA19 THR 22 HA -0.04 0.21 0.69 -0.75 4.39 4.49 1ijcA19 THR 22 HB -0.18 -0.04 0.05 -0.04 4.32 4.11 1ijcA19 THR 22 HG23 -0.09 0.04 -0.26 -0.04 1.22 0.87 1ijcA19 PHE 23 H 0.05 0.22 0.31 -0.55 8.34 8.37 1ijcA19 PHE 23 HA 0.03 0.30 0.93 -0.75 4.62 5.12 1ijcA19 PHE 23 HB2 -0.02 0.25 0.07 -0.04 3.15 3.42 1ijcA19 PHE 23 HB3 0.03 -0.10 -0.04 -0.04 3.06 2.91 1ijcA19 PHE 23 HD2 -0.00 0.12 -0.22 -0.04 7.28 7.14 1ijcA19 PHE 23 HE2 -0.00 -0.03 -0.08 -0.04 7.38 7.22 1ijcA19 PHE 23 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.19 1ijcA19 CYS 24 H 0.28 0.59 0.28 -0.55 8.50 9.10 1ijcA19 CYS 24 HA 0.24 0.30 1.04 -0.75 4.58 5.40 1ijcA19 CYS 24 HB2 0.13 0.00 0.11 -0.04 2.97 3.17 1ijcA19 CYS 24 HB3 0.12 -0.04 0.05 -0.04 2.97 3.06 1ijcA19 TYR 25 H 0.61 0.49 0.23 -0.55 8.29 9.07 1ijcA19 TYR 25 HA 0.02 0.22 0.95 -0.75 4.56 5.00 1ijcA19 TYR 25 HB2 0.03 -0.08 -0.13 -0.04 3.06 2.84 1ijcA19 TYR 25 HB3 0.01 -0.06 -0.03 -0.04 2.98 2.86 1ijcA19 TYR 25 HD2 0.08 0.11 -0.03 -0.04 7.15 7.27 1ijcA19 TYR 25 HE2 -0.00 -0.08 -0.35 -0.04 6.85 6.38 1ijcA19 LYS 26 H 0.03 0.52 0.24 -0.55 8.42 8.65 1ijcA19 LYS 26 HA -0.11 0.22 0.99 -0.75 4.32 4.67 1ijcA19 LYS 26 HB2 -0.03 0.01 -0.00 -0.04 1.87 1.80 1ijcA19 LYS 26 HB3 -0.00 0.14 -0.01 -0.04 1.79 1.88 1ijcA19 LYS 26 HG2 0.04 -0.08 0.02 -0.04 1.46 1.41 1ijcA19 LYS 26 HG3 -0.00 0.31 0.33 -0.04 1.46 2.05 1ijcA19 LYS 26 HD2 0.02 0.00 0.07 -0.04 1.69 1.74 1ijcA19 LYS 26 HD3 -0.15 -0.10 0.19 -0.04 1.68 1.57 1ijcA19 LYS 26 HE2 0.17 -0.01 -0.03 -0.04 2.99 3.08 1ijcA19 LYS 26 HE3 0.04 0.07 -0.08 -0.04 2.99 2.98 1ijcA19 TRP 27 H 0.15 0.45 0.03 -0.55 7.97 8.04 1ijcA19 TRP 27 HA -0.16 0.32 1.07 -0.75 4.62 5.09 1ijcA19 TRP 27 HB2 0.18 -0.01 -0.04 -0.04 3.23 3.31 1ijcA19 TRP 27 HB3 0.29 0.01 0.12 -0.04 3.23 3.61 1ijcA19 TRP 27 HD1 0.04 -0.00 -0.20 -0.04 7.22 7.01 1ijcA19 TRP 27 HE1 -0.11 -0.06 -0.11 -0.04 10.20 9.88 1ijcA19 TRP 27 HE3 -0.58 -0.48 -0.02 -0.04 7.59 6.46 1ijcA19 TRP 27 HZ2 -0.55 -0.07 -0.09 -0.04 7.44 6.69 1ijcA19 TRP 27 HZ3 -1.60 -0.07 -0.70 -0.04 7.13 4.73 1ijcA19 TRP 27 HH2 -0.93 -0.06 -0.12 -0.04 7.19 6.04 1ijcA19 LEU 28 H -0.84 0.35 0.21 -0.55 8.37 7.55 1ijcA19 LEU 28 HA -1.15 0.22 0.92 -0.75 4.35 3.58 1ijcA19 LEU 28 HB2 -0.28 0.06 -0.19 -0.04 1.64 1.19 1ijcA19 LEU 28 HB3 -0.24 -0.01 0.09 -0.04 1.64 1.43 1ijcA19 LEU 28 HG -0.41 -0.07 -0.27 -0.04 1.64 0.85 1ijcA19 LEU 28 HD13 -0.31 0.03 -0.11 -0.04 0.93 0.50 1ijcA19 LEU 28 HD23 -0.14 0.00 -0.09 -0.04 0.89 0.62 1ijcA19 ASN 29 H -1.15 0.52 0.08 -0.55 8.53 7.44 1ijcA19 ASN 29 HA -0.50 0.32 1.08 -0.75 4.76 4.91 1ijcA19 ASN 29 HB2 -0.30 0.09 0.01 -0.04 2.88 2.64 1ijcA19 ASN 29 HB3 -0.50 -0.03 0.24 -0.04 2.79 2.46 1ijcA19 ASN 29 HD21 0.21 0.12 0.02 -0.04 7.03 7.34 1ijcA19 ASN 29 HD22 0.02 0.08 0.01 -0.04 7.74 7.81 1ijcA19 LYS 30 H -0.27 0.77 0.22 -0.55 8.42 8.58 1ijcA19 LYS 30 HA -0.17 0.09 0.36 -0.75 4.32 3.84 1ijcA19 LYS 30 HB2 -0.12 0.05 0.23 -0.04 1.87 1.99 1ijcA19 LYS 30 HB3 -0.07 0.02 0.21 -0.04 1.79 1.91 1ijcA19 LYS 30 HG2 -0.12 -0.01 0.04 -0.04 1.46 1.32 1ijcA19 LYS 30 HG3 -0.12 0.04 0.03 -0.04 1.46 1.37 1ijcA19 LYS 30 HD2 -0.05 -0.01 0.07 -0.04 1.69 1.66 1ijcA19 LYS 30 HD3 -0.07 -0.00 0.02 -0.04 1.68 1.59 1ijcA19 LYS 30 HE2 -0.00 -0.01 0.06 -0.04 2.99 2.99 1ijcA19 LYS 30 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 1ijcA19 ILE 31 H -0.18 -0.16 -1.48 -0.55 8.25 5.88 1ijcA19 ILE 31 HA -0.03 0.28 0.94 -0.75 4.18 4.61 1ijcA19 ILE 31 HB -0.07 -0.10 0.04 -0.04 1.89 1.72 1ijcA19 ILE 31 HG12 -0.17 -0.12 -0.28 -0.04 1.49 0.88 1ijcA19 ILE 31 HG13 -0.21 -0.02 -0.07 -0.04 1.21 0.87 1ijcA19 ILE 31 HG23 0.03 0.02 -0.05 -0.04 0.93 0.89 1ijcA19 ILE 31 HD13 0.11 0.06 -0.09 -0.04 0.88 0.92 1ijcA19 SER 32 H -0.10 0.00 0.12 -0.55 8.46 7.94 1ijcA19 SER 32 HA -0.03 0.25 0.75 -0.75 4.49 4.70 1ijcA19 SER 32 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 1ijcA19 SER 32 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.93 1ijcA19 ASN 33 H -0.16 0.25 -0.19 -0.55 8.53 7.89 1ijcA19 ASN 33 HA -0.20 0.04 0.25 -0.75 4.76 4.10 1ijcA19 ASN 33 HB2 -0.08 -0.01 -0.33 -0.04 2.88 2.41 1ijcA19 ASN 33 HB3 -0.09 0.08 0.05 -0.04 2.79 2.79 1ijcA19 ASN 33 HD21 -0.09 0.03 0.10 -0.04 7.03 7.02 1ijcA19 ASN 33 HD22 -0.09 -0.02 0.02 -0.04 7.74 7.62 1ijcA19 GLU 34 H -0.22 -0.19 -1.00 -0.55 8.60 6.64 1ijcA19 GLU 34 HA -0.14 0.18 0.67 -0.75 4.29 4.25 1ijcA19 GLU 34 HB2 -0.02 0.13 0.03 -0.04 2.09 2.19 1ijcA19 GLU 34 HB3 0.09 -0.13 -0.01 -0.04 1.99 1.90 1ijcA19 GLU 34 HG2 -0.02 0.01 -0.18 -0.04 2.34 2.10 1ijcA19 GLU 34 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 1ijcA19 ARG 35 H -0.14 0.26 0.20 -0.55 8.46 8.24 1ijcA19 ARG 35 HA -0.70 0.18 0.98 -0.75 4.34 4.05 1ijcA19 ARG 35 HB2 -0.11 -0.06 0.10 -0.04 1.90 1.79 1ijcA19 ARG 35 HB3 -0.25 0.16 0.13 -0.04 1.80 1.80 1ijcA19 ARG 35 HG2 -0.24 -0.01 -0.10 -0.04 1.67 1.28 1ijcA19 ARG 35 HG3 -0.32 -0.12 -0.56 -0.04 1.67 0.63 1ijcA19 ARG 35 HD2 -0.12 -0.01 0.01 -0.04 3.22 3.06 1ijcA19 ARG 35 HD3 -0.13 0.16 0.05 -0.04 3.22 3.25 1ijcA19 TRP 36 H 0.81 0.29 0.08 -0.55 7.97 8.61 1ijcA19 TRP 36 HA 0.11 0.19 0.83 -0.75 4.62 5.00 1ijcA19 TRP 36 HB2 0.26 -0.08 0.15 -0.04 3.23 3.52 1ijcA19 TRP 36 HB3 0.05 0.03 0.03 -0.04 3.23 3.30 1ijcA19 TRP 36 HD1 0.08 0.09 -0.09 -0.04 7.22 7.26 1ijcA19 TRP 36 HE1 -0.07 0.02 -0.09 -0.04 10.20 10.02 1ijcA19 TRP 36 HE3 -1.46 -0.03 -0.08 -0.04 7.59 5.97 1ijcA19 TRP 36 HZ2 -0.34 0.01 -0.07 -0.04 7.44 7.00 1ijcA19 TRP 36 HZ3 -1.45 -0.00 -0.08 -0.04 7.13 5.55 1ijcA19 TRP 36 HH2 -0.59 -0.00 -0.06 -0.04 7.19 6.49 1ijcA19 LEU 37 H 0.08 0.29 0.08 -0.55 8.37 8.28 1ijcA19 LEU 37 HA -0.24 0.39 1.19 -0.75 4.35 4.93 1ijcA19 LEU 37 HB2 -0.01 -0.22 0.30 -0.04 1.64 1.67 1ijcA19 LEU 37 HB3 -0.00 0.32 0.43 -0.04 1.64 2.35 1ijcA19 LEU 37 HG -0.04 -0.02 0.12 -0.04 1.64 1.66 1ijcA19 LEU 37 HD13 -0.05 -0.04 -0.16 -0.04 0.93 0.64 1ijcA19 LEU 37 HD23 -0.00 0.07 -0.10 -0.04 0.89 0.82 1ijcA19 GLY 38 H -0.32 0.64 0.32 -0.55 8.43 8.53 1ijcA19 GLY 38 HA2 0.11 -0.01 0.29 -0.51 4.01 3.89 1ijcA19 GLY 38 HA3 0.19 0.06 0.34 -0.51 4.01 4.09 1ijcA19 CYS 39 H 0.19 0.12 0.13 -0.55 8.50 8.39 1ijcA19 CYS 39 HA 0.23 0.55 1.05 -0.75 4.58 5.66 1ijcA19 CYS 39 HB2 0.09 -0.07 0.05 -0.04 2.97 3.00 1ijcA19 CYS 39 HB3 0.09 0.07 -0.10 -0.04 2.97 2.98 1ijcA19 ALA 40 H 0.15 0.55 0.32 -0.55 8.40 8.87 1ijcA19 ALA 40 HA -0.06 0.18 0.82 -0.75 4.34 4.53 1ijcA19 ALA 40 HB3 -0.31 -0.02 -0.05 -0.04 1.41 0.99 1ijcA19 LYS 41 H -0.04 0.15 0.16 -0.55 8.42 8.14 1ijcA19 LYS 41 HA -0.03 0.17 0.70 -0.75 4.32 4.41 1ijcA19 LYS 41 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.81 1ijcA19 LYS 41 HB3 -0.03 0.17 0.19 -0.04 1.79 2.08 1ijcA19 LYS 41 HG2 -0.05 -0.13 0.18 -0.04 1.46 1.41 1ijcA19 LYS 41 HG3 -0.04 0.02 0.05 -0.04 1.46 1.44 1ijcA19 LYS 41 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 1ijcA19 LYS 41 HD3 -0.03 0.38 -0.08 -0.04 1.68 1.91 1ijcA19 LYS 41 HE2 -0.02 -0.02 -0.27 -0.04 2.99 2.65 1ijcA19 LYS 41 HE3 -0.04 -0.17 0.05 -0.04 2.99 2.78 1ijcA19 THR 42 H 0.06 -0.03 -0.17 -0.55 8.28 7.59 1ijcA19 THR 42 HA 0.57 0.25 0.74 -0.75 4.39 5.20 1ijcA19 THR 42 HB 0.06 -0.04 0.17 -0.04 4.32 4.48 1ijcA19 THR 42 HG23 0.04 -0.01 -0.33 -0.04 1.22 0.87 1ijcA19 CYS 43 H -0.09 0.20 0.13 -0.55 8.50 8.19 1ijcA19 CYS 43 HA -0.25 0.16 0.87 -0.75 4.58 4.60 1ijcA19 CYS 43 HB2 -0.54 0.07 -0.05 -0.04 2.97 2.41 1ijcA19 CYS 43 HB3 -0.21 0.06 0.08 -0.04 2.97 2.86 1ijcA19 THR 44 H -0.06 0.11 0.01 -0.55 8.28 7.79 1ijcA19 THR 44 HA -0.07 0.27 0.77 -0.75 4.39 4.61 1ijcA19 THR 44 HB -0.19 -0.03 -0.21 -0.04 4.32 3.85 1ijcA19 THR 44 HG23 0.22 -0.01 -0.13 -0.04 1.22 1.26 1ijcA19 GLU 45 H -0.04 -0.01 -0.11 -0.55 8.60 7.90 1ijcA19 GLU 45 HA 0.02 0.09 0.14 -0.75 4.29 3.78 1ijcA19 GLU 45 HB2 -0.03 -0.08 0.11 -0.04 2.09 2.05 1ijcA19 GLU 45 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1ijcA19 GLU 45 HG2 -0.01 0.61 0.37 -0.04 2.34 3.27 1ijcA19 GLU 45 HG3 -0.02 -0.23 0.18 -0.04 2.34 2.22 1ijcA19 ILE 46 H 0.06 0.25 0.28 -0.55 8.25 8.29 1ijcA19 ILE 46 HA 0.08 0.16 0.84 -0.75 4.18 4.50 1ijcA19 ILE 46 HB 0.28 -0.15 0.08 -0.04 1.89 2.07 1ijcA19 ILE 46 HG12 0.05 -0.01 -0.10 -0.04 1.49 1.39 1ijcA19 ILE 46 HG13 0.09 0.45 -0.62 -0.04 1.21 1.08 1ijcA19 ILE 46 HG23 0.12 0.00 -0.11 -0.04 0.93 0.91 1ijcA19 ILE 46 HD13 0.09 -0.05 -0.06 -0.04 0.88 0.82 1ijcA19 ASP 47 H 0.08 0.20 0.07 -0.55 8.40 8.20 1ijcA19 ASP 47 HA 0.15 0.16 1.01 -0.75 4.63 5.19 1ijcA19 ASP 47 HB2 0.09 0.05 0.09 -0.04 2.71 2.91 1ijcA19 ASP 47 HB3 0.12 0.01 0.09 -0.04 2.70 2.88 1ijcA19 THR 48 H 0.08 0.55 0.24 -0.55 8.28 8.60 1ijcA19 THR 48 HA 0.14 0.24 0.88 -0.75 4.39 4.89 1ijcA19 THR 48 HB -0.01 0.07 0.18 -0.04 4.32 4.51 1ijcA19 THR 48 HG23 0.02 -0.03 -0.21 -0.04 1.22 0.96 1ijcA19 TRP 49 H -0.37 0.07 0.21 -0.55 7.97 7.33 1ijcA19 TRP 49 HA 0.02 0.26 0.80 -0.75 4.62 4.95 1ijcA19 TRP 49 HB2 0.01 0.05 0.04 -0.04 3.23 3.29 1ijcA19 TRP 49 HB3 0.02 0.06 0.07 -0.04 3.23 3.33 1ijcA19 TRP 49 HD1 0.04 0.02 0.08 -0.04 7.22 7.32 1ijcA19 TRP 49 HE1 0.04 0.04 0.04 -0.04 10.20 10.29 1ijcA19 TRP 49 HE3 0.01 0.05 -0.16 -0.04 7.59 7.45 1ijcA19 TRP 49 HZ2 0.04 0.02 0.00 -0.04 7.44 7.46 1ijcA19 TRP 49 HZ3 0.01 0.04 -0.05 -0.04 7.13 7.09 1ijcA19 TRP 49 HH2 0.03 0.02 -0.02 -0.04 7.19 7.18 1ijcA19 ASN 50 H -0.73 -0.17 0.15 -0.55 8.53 7.23 1ijcA19 ASN 50 HA -0.12 0.30 0.88 -0.75 4.76 5.06 1ijcA19 ASN 50 HB2 -0.34 -0.13 -0.03 -0.04 2.88 2.33 1ijcA19 ASN 50 HB3 -0.20 0.14 -0.07 -0.04 2.79 2.62 1ijcA19 ASN 50 HD21 -2.52 0.03 -0.02 -0.04 7.03 4.48 1ijcA19 ASN 50 HD22 -0.75 0.06 -0.06 -0.04 7.74 6.94 1ijcA19 VAL 51 H -0.33 -0.19 0.10 -0.55 8.24 7.28 1ijcA19 VAL 51 HA -0.15 0.41 1.11 -0.75 4.13 4.74 1ijcA19 VAL 51 HB 0.00 -0.08 0.14 -0.04 2.12 2.14 1ijcA19 VAL 51 HG13 0.57 0.01 -0.13 -0.04 0.97 1.38 1ijcA19 VAL 51 HG23 0.09 0.00 -0.05 -0.04 0.95 0.95 1ijcA19 TYR 52 H -0.16 0.55 0.31 -0.55 8.29 8.44 1ijcA19 TYR 52 HA 0.03 0.38 1.17 -0.75 4.56 5.39 1ijcA19 TYR 52 HB2 -0.04 0.03 -0.02 -0.04 3.06 2.99 1ijcA19 TYR 52 HB3 -0.13 0.00 0.09 -0.04 2.98 2.90 1ijcA19 TYR 52 HD2 -0.06 -0.02 -0.01 -0.04 7.15 7.02 1ijcA19 TYR 52 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.71 1ijcA19 ASN 53 H 0.01 0.45 0.23 -0.55 8.53 8.68 1ijcA19 ASN 53 HA -0.18 0.42 1.08 -0.75 4.76 5.33 1ijcA19 ASN 53 HB2 0.52 -0.01 -0.05 -0.04 2.88 3.29 1ijcA19 ASN 53 HB3 0.16 -0.13 0.17 -0.04 2.79 2.95 1ijcA19 ASN 53 HD21 0.41 -0.03 -0.36 -0.04 7.03 7.01 1ijcA19 ASN 53 HD22 0.42 -0.01 -0.38 -0.04 7.74 7.73 1ijcA19 LYS 54 H -0.22 0.59 0.18 -0.55 8.42 8.41 1ijcA19 LYS 54 HA -0.06 0.09 0.99 -0.75 4.32 4.59 1ijcA19 LYS 54 HB2 -0.04 0.02 -0.05 -0.04 1.87 1.75 1ijcA19 LYS 54 HB3 -0.15 0.07 0.12 -0.04 1.79 1.79 1ijcA19 LYS 54 HG2 0.02 0.07 -0.49 -0.04 1.46 1.01 1ijcA19 LYS 54 HG3 0.05 -0.01 -0.01 -0.04 1.46 1.46 1ijcA19 LYS 54 HD2 0.12 -0.01 -0.01 -0.04 1.69 1.74 1ijcA19 LYS 54 HD3 0.06 0.05 -0.09 -0.04 1.68 1.66 1ijcA19 LYS 54 HE2 0.09 -0.01 -0.01 -0.04 2.99 3.02 1ijcA19 LYS 54 HE3 0.16 -0.02 -0.02 -0.04 2.99 3.08 1ijcA19 CYS 55 H -0.03 0.13 0.17 -0.55 8.50 8.22 1ijcA19 CYS 55 HA 0.04 0.27 0.86 -0.75 4.58 5.00 1ijcA19 CYS 55 HB2 -0.25 0.07 -0.01 -0.04 2.97 2.73 1ijcA19 CYS 55 HB3 -0.22 0.09 0.02 -0.04 2.97 2.82 1ijcA19 CYS 56 H 0.05 0.28 0.21 -0.55 8.50 8.49 1ijcA19 CYS 56 HA 0.03 0.18 0.85 -0.75 4.58 4.89 1ijcA19 CYS 56 HB2 0.07 0.15 -0.12 -0.04 2.97 3.03 1ijcA19 CYS 56 HB3 0.08 -0.11 0.01 -0.04 2.97 2.91 1ijcA19 THR 57 H 0.11 0.18 0.12 -0.55 8.28 8.14 1ijcA19 THR 57 HA 0.30 0.30 0.95 -0.75 4.39 5.19 1ijcA19 THR 57 HB 0.23 0.07 0.13 -0.04 4.32 4.71 1ijcA19 THR 57 HG23 0.38 -0.01 -0.12 -0.04 1.22 1.43 1ijcA19 THR 58 H 0.09 0.07 -0.09 -0.55 8.28 7.80 1ijcA19 THR 58 HA 0.03 0.23 0.87 -0.75 4.39 4.77 1ijcA19 THR 58 HB 0.02 -0.01 0.13 -0.04 4.32 4.42 1ijcA19 THR 58 HG23 0.04 0.03 -0.23 -0.04 1.22 1.02 1ijcA19 ASN 59 H 0.00 0.12 0.12 -0.55 8.53 8.22 1ijcA19 ASN 59 HA -0.01 0.09 0.40 -0.75 4.76 4.49 1ijcA19 ASN 59 HB2 -0.02 -0.00 0.15 -0.04 2.88 2.97 1ijcA19 ASN 59 HB3 -0.04 0.03 -0.05 -0.04 2.79 2.69 1ijcA19 ASN 59 HD21 -0.02 0.02 0.04 -0.04 7.03 7.03 1ijcA19 ASN 59 HD22 -0.02 0.02 0.05 -0.04 7.74 7.75 1ijcA19 LEU 60 H -0.04 0.46 0.21 -0.55 8.37 8.45 1ijcA19 LEU 60 HA -0.05 -0.04 0.20 -0.75 4.35 3.70 1ijcA19 LEU 60 HB2 -0.26 0.01 -0.19 -0.04 1.64 1.16 1ijcA19 LEU 60 HB3 -0.58 0.01 -0.07 -0.04 1.64 0.97 1ijcA19 LEU 60 HG -0.15 0.08 -0.17 -0.04 1.64 1.36 1ijcA19 LEU 60 HD13 -0.19 -0.02 -0.11 -0.04 0.93 0.57 1ijcA19 LEU 60 HD23 -0.79 0.09 -0.09 -0.04 0.89 0.06 1ijcA19 CYS 61 H 0.02 0.29 -0.78 -0.55 8.50 7.48 1ijcA19 CYS 61 HA 0.02 0.08 0.37 -0.75 4.58 4.30 1ijcA19 CYS 61 HB2 0.04 0.01 -0.07 -0.04 2.97 2.91 1ijcA19 CYS 61 HB3 0.06 -0.06 -0.04 -0.04 2.97 2.90 1ijcA19 ASN 62 H 0.06 -0.01 -0.72 -0.55 8.53 7.32 1ijcA19 ASN 62 HA 0.08 0.17 0.82 -0.75 4.76 5.08 1ijcA19 ASN 62 HB2 0.06 0.01 -0.05 -0.04 2.88 2.85 1ijcA19 ASN 62 HB3 0.08 0.14 -0.14 -0.04 2.79 2.83 1ijcA19 ASN 62 HD21 0.02 0.03 -0.17 -0.04 7.03 6.87 1ijcA19 ASN 62 HD22 0.08 -0.17 0.01 -0.04 7.74 7.62 1ijcA19 THR 63 H 0.11 0.23 -0.25 -0.55 8.28 7.83 1ijcA19 THR 63 HA 0.52 0.20 0.53 -0.75 4.39 4.88 1ijcA19 THR 63 HB 0.33 -0.01 0.02 -0.04 4.32 4.62 1ijcA19 THR 63 HG23 0.03 0.05 -0.09 -0.04 1.22 1.16