============================================================================= 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 -14.194 2.213 -11.491 -99.200 -91.000 HIS 12 0.900 -16.143 -2.438 -12.877 -99.200 -91.000 PHE 23 1.000 0.094 10.401 -7.832 -99.200 -91.000 TYR 25 0.840 -4.860 3.230 -2.553 -99.200 -91.000 TRP 27 1.040 -2.424 -4.621 -2.209 -99.200 -91.000 TRP6 27 1.020 -4.041 -5.609 -0.804 -99.200 -91.000 TRP 36 1.040 -5.668 -2.227 1.548 -99.200 -91.000 TRP6 36 1.020 -3.724 -3.484 2.010 -99.200 -91.000 TRP 49 1.040 5.224 -13.305 -2.861 -99.200 -91.000 TRP6 49 1.020 3.856 -14.811 -1.664 -99.200 -91.000 TYR 52 0.840 -1.781 -5.190 -10.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijcA10 MET 1 HA 0.02 -0.06 0.16 -0.75 4.52 3.89 1ijcA10 MET 1 HB2 0.02 -0.19 0.18 -0.04 2.15 2.12 1ijcA10 MET 1 HB3 0.02 0.03 0.07 -0.04 2.03 2.10 1ijcA10 MET 1 HG2 0.02 0.08 -0.09 -0.04 2.63 2.60 1ijcA10 MET 1 HG3 -0.00 0.02 -0.29 -0.04 2.56 2.25 1ijcA10 MET 1 HE3 0.04 -0.07 -0.81 -0.04 2.10 1.22 1ijcA10 GLU 2 H 0.03 0.01 0.17 -0.55 8.60 8.26 1ijcA10 GLU 2 HA 0.04 0.02 1.08 -0.75 4.29 4.68 1ijcA10 GLU 2 HB2 0.04 -0.14 0.14 -0.04 2.09 2.09 1ijcA10 GLU 2 HB3 0.05 0.08 0.16 -0.04 1.99 2.24 1ijcA10 GLU 2 HG2 0.03 -0.07 -0.19 -0.04 2.34 2.07 1ijcA10 GLU 2 HG3 0.02 -0.07 0.22 -0.04 2.34 2.47 1ijcA10 CYS 3 H 0.04 0.35 0.16 -0.55 8.50 8.51 1ijcA10 CYS 3 HA 0.07 0.15 0.85 -0.75 4.58 4.89 1ijcA10 CYS 3 HB2 0.02 -0.08 -0.19 -0.04 2.97 2.69 1ijcA10 CYS 3 HB3 0.01 -0.05 -0.07 -0.04 2.97 2.81 1ijcA10 TYR 4 H 0.08 0.18 0.03 -0.55 8.29 8.04 1ijcA10 TYR 4 HA -0.03 0.41 1.11 -0.75 4.56 5.30 1ijcA10 TYR 4 HB2 -0.05 -0.12 0.05 -0.04 3.06 2.89 1ijcA10 TYR 4 HB3 -0.09 0.09 0.14 -0.04 2.98 3.08 1ijcA10 TYR 4 HD2 -0.10 0.05 -0.09 -0.04 7.15 6.97 1ijcA10 TYR 4 HE2 -0.09 -0.03 0.00 -0.04 6.85 6.69 1ijcA10 ARG 5 H -0.17 0.39 0.10 -0.55 8.46 8.23 1ijcA10 ARG 5 HA -0.06 0.16 0.59 -0.75 4.34 4.28 1ijcA10 ARG 5 HB2 -0.03 0.03 0.05 -0.04 1.90 1.91 1ijcA10 ARG 5 HB3 -0.04 -0.03 -0.09 -0.04 1.80 1.59 1ijcA10 ARG 5 HG2 -0.14 0.02 -0.11 -0.04 1.67 1.40 1ijcA10 ARG 5 HG3 -0.06 -0.02 -0.24 -0.04 1.67 1.30 1ijcA10 ARG 5 HD2 -0.03 0.03 -0.11 -0.04 3.22 3.06 1ijcA10 ARG 5 HD3 -0.04 -0.05 -0.15 -0.04 3.22 2.94 1ijcA10 CYS 6 H -0.02 0.23 0.16 -0.55 8.50 8.31 1ijcA10 CYS 6 HA -0.05 0.01 1.08 -0.75 4.58 4.87 1ijcA10 CYS 6 HB2 -0.04 0.00 -0.02 -0.04 2.97 2.87 1ijcA10 CYS 6 HB3 -0.02 -0.01 0.21 -0.04 2.97 3.12 1ijcA10 GLY 7 H -0.03 0.20 0.19 -0.55 8.43 8.25 1ijcA10 GLY 7 HA2 -0.01 0.12 0.51 -0.51 4.01 4.13 1ijcA10 GLY 7 HA3 -0.01 -0.12 0.45 -0.51 4.01 3.81 1ijcA10 VAL 8 H -0.00 0.13 0.20 -0.55 8.24 8.01 1ijcA10 VAL 8 HA -0.00 0.16 0.43 -0.75 4.13 3.97 1ijcA10 VAL 8 HB 0.00 0.01 0.16 -0.04 2.12 2.26 1ijcA10 VAL 8 HG13 -0.00 -0.02 0.02 -0.04 0.97 0.93 1ijcA10 VAL 8 HG23 0.00 0.02 0.08 -0.04 0.95 1.01 1ijcA10 SER 9 H -0.00 -0.34 -0.50 -0.55 8.46 7.07 1ijcA10 SER 9 HA -0.00 0.23 0.61 -0.75 4.49 4.58 1ijcA10 SER 9 HB2 -0.00 0.05 -0.23 -0.04 3.95 3.73 1ijcA10 SER 9 HB3 -0.00 -0.06 -0.08 -0.04 3.93 3.75 1ijcA10 GLY 10 H -0.00 -0.29 -0.04 -0.55 8.43 7.55 1ijcA10 GLY 10 HA2 0.03 0.27 0.94 -0.51 4.01 4.74 1ijcA10 GLY 10 HA3 0.01 -0.01 0.31 -0.51 4.01 3.81 1ijcA10 CYS 11 H 0.09 0.20 0.13 -0.55 8.50 8.37 1ijcA10 CYS 11 HA -0.04 0.15 1.00 -0.75 4.58 4.93 1ijcA10 CYS 11 HB2 0.01 -0.02 -0.04 -0.04 2.97 2.88 1ijcA10 CYS 11 HB3 -0.08 0.07 0.15 -0.04 2.97 3.07 1ijcA10 HIS 12 H 0.04 -0.03 -0.08 -0.55 8.41 7.79 1ijcA10 HIS 12 HA 0.17 0.31 0.81 -0.75 4.63 5.16 1ijcA10 HIS 12 HB2 0.04 -0.10 0.08 -0.04 3.26 3.25 1ijcA10 HIS 12 HB3 0.12 0.01 0.22 -0.04 3.20 3.50 1ijcA10 HIS 12 HD2 0.06 -0.15 -0.18 -0.04 6.97 6.65 1ijcA10 HIS 12 HE1 0.02 -0.03 -0.00 -0.04 7.75 7.70 1ijcA10 LEU 13 H -0.38 0.51 -0.05 -0.55 8.37 7.90 1ijcA10 LEU 13 HA -0.23 0.14 0.83 -0.75 4.35 4.33 1ijcA10 LEU 13 HB2 -0.18 0.02 -0.09 -0.04 1.64 1.35 1ijcA10 LEU 13 HB3 -0.13 0.04 -0.09 -0.04 1.64 1.42 1ijcA10 LEU 13 HG -0.08 0.02 -0.19 -0.04 1.64 1.34 1ijcA10 LEU 13 HD13 -0.07 -0.05 -0.26 -0.04 0.93 0.52 1ijcA10 LEU 13 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 1ijcA10 LYS 14 H -0.18 0.16 0.16 -0.55 8.42 8.01 1ijcA10 LYS 14 HA -0.15 0.36 0.98 -0.75 4.32 4.76 1ijcA10 LYS 14 HB2 0.02 0.02 0.01 -0.04 1.87 1.88 1ijcA10 LYS 14 HB3 0.08 0.04 0.04 -0.04 1.79 1.91 1ijcA10 LYS 14 HG2 -0.04 0.05 0.11 -0.04 1.46 1.53 1ijcA10 LYS 14 HG3 -0.04 -0.05 0.22 -0.04 1.46 1.55 1ijcA10 LYS 14 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 1ijcA10 LYS 14 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1ijcA10 LYS 14 HE2 0.06 0.00 -0.02 -0.04 2.99 3.00 1ijcA10 LYS 14 HE3 0.12 0.03 -0.01 -0.04 2.99 3.09 1ijcA10 ILE 15 H -0.03 0.52 0.23 -0.55 8.25 8.42 1ijcA10 ILE 15 HA -0.02 0.22 0.89 -0.75 4.18 4.52 1ijcA10 ILE 15 HB -0.02 0.03 -0.06 -0.04 1.89 1.79 1ijcA10 ILE 15 HG12 0.02 -0.02 -0.47 -0.04 1.49 0.97 1ijcA10 ILE 15 HG13 0.01 -0.13 0.09 -0.04 1.21 1.14 1ijcA10 ILE 15 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.68 1ijcA10 ILE 15 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 1ijcA10 THR 16 H 0.01 0.18 0.12 -0.55 8.28 8.04 1ijcA10 THR 16 HA 0.02 0.16 1.01 -0.75 4.39 4.83 1ijcA10 THR 16 HB 0.01 -0.07 0.11 -0.04 4.32 4.34 1ijcA10 THR 16 HG23 0.02 0.01 -0.23 -0.04 1.22 0.98 1ijcA10 CYS 17 H 0.03 0.55 0.31 -0.55 8.50 8.85 1ijcA10 CYS 17 HA 0.04 -0.10 0.62 -0.75 4.58 4.38 1ijcA10 CYS 17 HB2 0.06 0.52 0.06 -0.04 2.97 3.56 1ijcA10 CYS 17 HB3 0.06 -0.24 0.01 -0.04 2.97 2.76 1ijcA10 SER 18 H 0.03 -0.03 0.21 -0.55 8.46 8.13 1ijcA10 SER 18 HA 0.02 0.17 0.57 -0.75 4.49 4.49 1ijcA10 SER 18 HB2 0.01 0.08 0.13 -0.04 3.95 4.13 1ijcA10 SER 18 HB3 0.02 -0.03 0.17 -0.04 3.93 4.04 1ijcA10 ALA 19 H 0.02 0.11 0.14 -0.55 8.40 8.13 1ijcA10 ALA 19 HA 0.03 0.16 0.27 -0.75 4.34 4.04 1ijcA10 ALA 19 HB3 0.01 -0.00 0.07 -0.04 1.41 1.45 1ijcA10 GLU 20 H 0.01 -0.10 -0.57 -0.55 8.60 7.40 1ijcA10 GLU 20 HA 0.00 0.08 0.41 -0.75 4.29 4.03 1ijcA10 GLU 20 HB2 0.00 -0.06 0.05 -0.04 2.09 2.04 1ijcA10 GLU 20 HB3 0.00 -0.01 -0.05 -0.04 1.99 1.89 1ijcA10 GLU 20 HG2 -0.01 0.05 0.05 -0.04 2.34 2.38 1ijcA10 GLU 20 HG3 -0.01 -0.01 0.00 -0.04 2.34 2.28 1ijcA10 GLU 21 H 0.03 0.06 -0.16 -0.55 8.60 7.99 1ijcA10 GLU 21 HA 0.04 0.10 0.69 -0.75 4.29 4.37 1ijcA10 GLU 21 HB2 0.09 -0.00 -0.32 -0.04 2.09 1.81 1ijcA10 GLU 21 HB3 0.03 -0.08 -0.26 -0.04 1.99 1.65 1ijcA10 GLU 21 HG2 0.04 0.04 0.18 -0.04 2.34 2.56 1ijcA10 GLU 21 HG3 0.06 -0.02 0.03 -0.04 2.34 2.36 1ijcA10 THR 22 H 0.15 0.17 0.15 -0.55 8.28 8.20 1ijcA10 THR 22 HA 0.11 0.31 0.75 -0.75 4.39 4.81 1ijcA10 THR 22 HB 0.09 0.09 -0.02 -0.04 4.32 4.44 1ijcA10 THR 22 HG23 0.13 -0.03 -0.09 -0.04 1.22 1.19 1ijcA10 PHE 23 H 0.30 0.20 0.20 -0.55 8.34 8.49 1ijcA10 PHE 23 HA 0.04 0.32 0.95 -0.75 4.62 5.17 1ijcA10 PHE 23 HB2 0.05 0.35 0.10 -0.04 3.15 3.61 1ijcA10 PHE 23 HB3 0.08 -0.10 -0.04 -0.04 3.06 2.96 1ijcA10 PHE 23 HD2 0.03 -0.10 -0.33 -0.04 7.28 6.85 1ijcA10 PHE 23 HE2 0.02 -0.04 -0.13 -0.04 7.38 7.19 1ijcA10 PHE 23 HZ 0.01 -0.03 -0.08 -0.04 7.32 7.18 1ijcA10 CYS 24 H 0.02 0.57 0.24 -0.55 8.50 8.78 1ijcA10 CYS 24 HA 0.10 0.23 1.02 -0.75 4.58 5.17 1ijcA10 CYS 24 HB2 -0.01 0.03 0.05 -0.04 2.97 3.00 1ijcA10 CYS 24 HB3 0.01 -0.02 -0.07 -0.04 2.97 2.84 1ijcA10 TYR 25 H 0.18 0.50 0.23 -0.55 8.29 8.64 1ijcA10 TYR 25 HA 0.08 0.22 0.96 -0.75 4.56 5.07 1ijcA10 TYR 25 HB2 0.09 -0.11 -0.10 -0.04 3.06 2.90 1ijcA10 TYR 25 HB3 0.10 -0.03 -0.06 -0.04 2.98 2.95 1ijcA10 TYR 25 HD2 0.12 -0.07 -0.29 -0.04 7.15 6.88 1ijcA10 TYR 25 HE2 0.12 -0.00 -0.31 -0.04 6.85 6.62 1ijcA10 LYS 26 H 0.10 0.49 0.23 -0.55 8.42 8.68 1ijcA10 LYS 26 HA -0.06 0.18 0.95 -0.75 4.32 4.64 1ijcA10 LYS 26 HB2 -0.12 0.02 0.00 -0.04 1.87 1.74 1ijcA10 LYS 26 HB3 -0.07 0.08 -0.02 -0.04 1.79 1.73 1ijcA10 LYS 26 HG2 -0.03 0.01 0.01 -0.04 1.46 1.41 1ijcA10 LYS 26 HG3 -0.03 0.24 0.36 -0.04 1.46 1.99 1ijcA10 LYS 26 HD2 -0.01 0.02 0.06 -0.04 1.69 1.72 1ijcA10 LYS 26 HD3 -0.21 -0.05 0.10 -0.04 1.68 1.47 1ijcA10 LYS 26 HE2 -0.11 0.08 -0.08 -0.04 2.99 2.83 1ijcA10 LYS 26 HE3 -0.06 0.02 -0.17 -0.04 2.99 2.74 1ijcA10 TRP 27 H 0.35 0.46 -0.04 -0.55 7.97 8.19 1ijcA10 TRP 27 HA -0.08 0.23 0.96 -0.75 4.62 4.98 1ijcA10 TRP 27 HB2 0.29 -0.02 -0.03 -0.04 3.23 3.42 1ijcA10 TRP 27 HB3 0.48 0.00 0.12 -0.04 3.23 3.79 1ijcA10 TRP 27 HD1 0.14 -0.02 -0.11 -0.04 7.22 7.19 1ijcA10 TRP 27 HE1 0.08 -0.06 -0.05 -0.04 10.20 10.12 1ijcA10 TRP 27 HE3 -0.25 -0.48 -0.12 -0.04 7.59 6.70 1ijcA10 TRP 27 HZ2 -0.26 -0.08 -0.08 -0.04 7.44 6.98 1ijcA10 TRP 27 HZ3 -1.32 -0.17 -0.78 -0.04 7.13 4.82 1ijcA10 TRP 27 HH2 -0.79 -0.10 -0.08 -0.04 7.19 6.17 1ijcA10 LEU 28 H -0.89 0.26 0.15 -0.55 8.37 7.35 1ijcA10 LEU 28 HA -0.94 0.22 0.94 -0.75 4.35 3.80 1ijcA10 LEU 28 HB2 -0.37 0.06 -0.16 -0.04 1.64 1.13 1ijcA10 LEU 28 HB3 -0.33 -0.01 0.10 -0.04 1.64 1.36 1ijcA10 LEU 28 HG -0.28 -0.04 -0.26 -0.04 1.64 1.02 1ijcA10 LEU 28 HD13 -0.40 0.02 -0.05 -0.04 0.93 0.46 1ijcA10 LEU 28 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 1ijcA10 ASN 29 H -1.03 0.46 0.08 -0.55 8.53 7.49 1ijcA10 ASN 29 HA -0.55 0.20 1.05 -0.75 4.76 4.70 1ijcA10 ASN 29 HB2 -1.13 0.16 0.02 -0.04 2.88 1.90 1ijcA10 ASN 29 HB3 -0.39 -0.28 0.18 -0.04 2.79 2.27 1ijcA10 ASN 29 HD21 -0.09 0.07 0.01 -0.04 7.03 6.98 1ijcA10 ASN 29 HD22 -0.20 0.16 0.09 -0.04 7.74 7.74 1ijcA10 LYS 30 H -0.27 0.62 0.23 -0.55 8.42 8.45 1ijcA10 LYS 30 HA -0.15 0.16 0.58 -0.75 4.32 4.16 1ijcA10 LYS 30 HB2 -0.16 0.06 0.28 -0.04 1.87 2.01 1ijcA10 LYS 30 HB3 -0.08 -0.00 0.19 -0.04 1.79 1.86 1ijcA10 LYS 30 HG2 -0.11 -0.01 -0.00 -0.04 1.46 1.30 1ijcA10 LYS 30 HG3 -0.11 0.08 -0.00 -0.04 1.46 1.39 1ijcA10 LYS 30 HD2 -0.04 0.00 0.00 -0.04 1.69 1.61 1ijcA10 LYS 30 HD3 -0.03 0.03 0.07 -0.04 1.68 1.71 1ijcA10 LYS 30 HE2 -0.04 -0.01 0.10 -0.04 2.99 3.00 1ijcA10 LYS 30 HE3 -0.04 0.00 0.03 -0.04 2.99 2.94 1ijcA10 ILE 31 H -0.17 -0.13 -0.45 -0.55 8.25 6.96 1ijcA10 ILE 31 HA -0.04 0.30 0.90 -0.75 4.18 4.58 1ijcA10 ILE 31 HB -0.07 -0.13 0.10 -0.04 1.89 1.76 1ijcA10 ILE 31 HG12 -0.23 -0.12 -0.17 -0.04 1.49 0.93 1ijcA10 ILE 31 HG13 -0.22 -0.00 -0.02 -0.04 1.21 0.93 1ijcA10 ILE 31 HG23 0.02 0.03 -0.11 -0.04 0.93 0.83 1ijcA10 ILE 31 HD13 0.06 0.04 -0.05 -0.04 0.88 0.90 1ijcA10 SER 32 H -0.07 -0.01 0.06 -0.55 8.46 7.89 1ijcA10 SER 32 HA -0.03 0.27 0.71 -0.75 4.49 4.69 1ijcA10 SER 32 HB2 0.01 0.02 0.05 -0.04 3.95 3.98 1ijcA10 SER 32 HB3 -0.00 -0.08 0.07 -0.04 3.93 3.88 1ijcA10 ASN 33 H -0.14 -0.00 -0.39 -0.55 8.53 7.45 1ijcA10 ASN 33 HA -0.19 0.28 0.35 -0.75 4.76 4.44 1ijcA10 ASN 33 HB2 -0.08 -0.01 -0.27 -0.04 2.88 2.49 1ijcA10 ASN 33 HB3 -0.08 0.13 0.02 -0.04 2.79 2.82 1ijcA10 ASN 33 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.93 1ijcA10 ASN 33 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.63 1ijcA10 GLU 34 H -0.19 -0.20 -0.61 -0.55 8.60 7.05 1ijcA10 GLU 34 HA -0.13 0.18 0.59 -0.75 4.29 4.17 1ijcA10 GLU 34 HB2 -0.01 -0.13 -0.00 -0.04 2.09 1.90 1ijcA10 GLU 34 HB3 -0.04 -0.02 -0.15 -0.04 1.99 1.73 1ijcA10 GLU 34 HG2 -0.10 0.03 -0.01 -0.04 2.34 2.22 1ijcA10 GLU 34 HG3 -0.06 0.13 -0.03 -0.04 2.34 2.34 1ijcA10 ARG 35 H -0.11 0.24 0.17 -0.55 8.46 8.22 1ijcA10 ARG 35 HA -0.31 0.25 1.01 -0.75 4.34 4.54 1ijcA10 ARG 35 HB2 -0.04 -0.04 0.14 -0.04 1.90 1.91 1ijcA10 ARG 35 HB3 -0.14 0.11 0.09 -0.04 1.80 1.82 1ijcA10 ARG 35 HG2 -0.23 -0.02 -0.20 -0.04 1.67 1.18 1ijcA10 ARG 35 HG3 -0.15 0.01 0.00 -0.04 1.67 1.49 1ijcA10 ARG 35 HD2 -0.07 -0.02 0.00 -0.04 3.22 3.08 1ijcA10 ARG 35 HD3 -0.10 -0.01 -0.04 -0.04 3.22 3.02 1ijcA10 TRP 36 H 0.92 0.32 0.04 -0.55 7.97 8.70 1ijcA10 TRP 36 HA 0.23 0.20 0.82 -0.75 4.62 5.12 1ijcA10 TRP 36 HB2 0.51 -0.08 0.11 -0.04 3.23 3.73 1ijcA10 TRP 36 HB3 0.48 0.02 0.05 -0.04 3.23 3.74 1ijcA10 TRP 36 HD1 0.10 0.09 -0.05 -0.04 7.22 7.32 1ijcA10 TRP 36 HE1 -0.07 0.02 -0.08 -0.04 10.20 10.03 1ijcA10 TRP 36 HE3 -2.36 -0.04 -0.10 -0.04 7.59 5.05 1ijcA10 TRP 36 HZ2 -0.26 0.02 -0.06 -0.04 7.44 7.09 1ijcA10 TRP 36 HZ3 -1.52 -0.02 -0.08 -0.04 7.13 5.48 1ijcA10 TRP 36 HH2 -0.48 -0.00 -0.06 -0.04 7.19 6.61 1ijcA10 LEU 37 H 0.14 0.30 0.01 -0.55 8.37 8.27 1ijcA10 LEU 37 HA -0.31 0.33 1.08 -0.75 4.35 4.70 1ijcA10 LEU 37 HB2 -0.02 -0.12 0.16 -0.04 1.64 1.62 1ijcA10 LEU 37 HB3 -0.07 0.28 0.23 -0.04 1.64 2.04 1ijcA10 LEU 37 HG -0.08 -0.03 0.11 -0.04 1.64 1.60 1ijcA10 LEU 37 HD13 -0.03 -0.07 -0.20 -0.04 0.93 0.59 1ijcA10 LEU 37 HD23 -0.02 0.15 -0.08 -0.04 0.89 0.90 1ijcA10 GLY 38 H -0.58 0.57 0.31 -0.55 8.43 8.19 1ijcA10 GLY 38 HA2 -0.09 -0.05 0.19 -0.51 4.01 3.55 1ijcA10 GLY 38 HA3 -0.09 0.11 0.48 -0.51 4.01 4.00 1ijcA10 CYS 39 H 0.08 0.12 0.11 -0.55 8.50 8.26 1ijcA10 CYS 39 HA 0.16 0.41 0.99 -0.75 4.58 5.38 1ijcA10 CYS 39 HB2 0.08 -0.09 0.05 -0.04 2.97 2.97 1ijcA10 CYS 39 HB3 0.11 0.12 -0.08 -0.04 2.97 3.08 1ijcA10 ALA 40 H 0.25 0.59 0.22 -0.55 8.40 8.92 1ijcA10 ALA 40 HA 0.05 0.16 0.78 -0.75 4.34 4.59 1ijcA10 ALA 40 HB3 -0.02 0.01 -0.10 -0.04 1.41 1.26 1ijcA10 LYS 41 H -0.07 0.15 0.13 -0.55 8.42 8.08 1ijcA10 LYS 41 HA -0.08 0.13 0.74 -0.75 4.32 4.36 1ijcA10 LYS 41 HB2 -0.12 0.02 0.03 -0.04 1.87 1.76 1ijcA10 LYS 41 HB3 -0.06 0.20 0.09 -0.04 1.79 1.98 1ijcA10 LYS 41 HG2 -0.07 -0.15 0.16 -0.04 1.46 1.35 1ijcA10 LYS 41 HG3 -0.09 0.01 0.00 -0.04 1.46 1.34 1ijcA10 LYS 41 HD2 -0.06 -0.00 -0.02 -0.04 1.69 1.57 1ijcA10 LYS 41 HD3 -0.05 0.06 -0.03 -0.04 1.68 1.62 1ijcA10 LYS 41 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.84 1ijcA10 LYS 41 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.82 1ijcA10 THR 42 H -0.17 -0.05 -0.20 -0.55 8.28 7.31 1ijcA10 THR 42 HA -0.58 0.26 0.70 -0.75 4.39 4.01 1ijcA10 THR 42 HB -0.18 0.04 0.14 -0.04 4.32 4.27 1ijcA10 THR 42 HG23 -0.16 -0.01 -0.24 -0.04 1.22 0.77 1ijcA10 CYS 43 H -0.10 0.25 0.12 -0.55 8.50 8.22 1ijcA10 CYS 43 HA 0.10 0.15 0.85 -0.75 4.58 4.92 1ijcA10 CYS 43 HB2 0.27 0.09 -0.13 -0.04 2.97 3.17 1ijcA10 CYS 43 HB3 0.08 0.05 0.05 -0.04 2.97 3.12 1ijcA10 THR 44 H 0.04 0.14 -0.02 -0.55 8.28 7.89 1ijcA10 THR 44 HA -0.04 0.27 0.81 -0.75 4.39 4.68 1ijcA10 THR 44 HB -0.19 -0.02 -0.20 -0.04 4.32 3.87 1ijcA10 THR 44 HG23 -0.14 -0.01 -0.15 -0.04 1.22 0.88 1ijcA10 GLU 45 H 0.08 0.00 -0.16 -0.55 8.60 7.98 1ijcA10 GLU 45 HA 0.15 -0.00 0.10 -0.75 4.29 3.78 1ijcA10 GLU 45 HB2 0.10 -0.06 0.08 -0.04 2.09 2.17 1ijcA10 GLU 45 HB3 0.10 0.02 -0.04 -0.04 1.99 2.03 1ijcA10 GLU 45 HG2 0.14 0.23 0.26 -0.04 2.34 2.94 1ijcA10 GLU 45 HG3 0.11 -0.08 0.14 -0.04 2.34 2.48 1ijcA10 ILE 46 H 0.20 0.23 0.22 -0.55 8.25 8.35 1ijcA10 ILE 46 HA 0.14 0.20 0.81 -0.75 4.18 4.57 1ijcA10 ILE 46 HB 0.41 -0.15 0.14 -0.04 1.89 2.24 1ijcA10 ILE 46 HG12 0.08 -0.01 -0.06 -0.04 1.49 1.46 1ijcA10 ILE 46 HG13 0.13 0.43 -0.63 -0.04 1.21 1.10 1ijcA10 ILE 46 HG23 0.19 -0.01 -0.05 -0.04 0.93 1.02 1ijcA10 ILE 46 HD13 0.09 -0.06 -0.06 -0.04 0.88 0.81 1ijcA10 ASP 47 H 0.13 0.21 -0.02 -0.55 8.40 8.17 1ijcA10 ASP 47 HA 0.16 0.20 0.93 -0.75 4.63 5.17 1ijcA10 ASP 47 HB2 0.08 0.07 0.13 -0.04 2.71 2.95 1ijcA10 ASP 47 HB3 0.13 -0.04 0.11 -0.04 2.70 2.85 1ijcA10 THR 48 H 0.10 0.68 0.10 -0.55 8.28 8.61 1ijcA10 THR 48 HA 0.17 0.23 0.85 -0.75 4.39 4.88 1ijcA10 THR 48 HB 0.20 0.02 0.21 -0.04 4.32 4.71 1ijcA10 THR 48 HG23 0.10 0.03 -0.13 -0.04 1.22 1.19 1ijcA10 TRP 49 H -0.06 0.02 0.22 -0.55 7.97 7.59 1ijcA10 TRP 49 HA 0.02 0.27 0.80 -0.75 4.62 4.96 1ijcA10 TRP 49 HB2 0.02 0.05 0.04 -0.04 3.23 3.30 1ijcA10 TRP 49 HB3 0.03 0.05 0.07 -0.04 3.23 3.34 1ijcA10 TRP 49 HD1 0.05 0.01 0.12 -0.04 7.22 7.35 1ijcA10 TRP 49 HE1 0.05 0.04 0.05 -0.04 10.20 10.30 1ijcA10 TRP 49 HE3 0.02 0.05 -0.13 -0.04 7.59 7.49 1ijcA10 TRP 49 HZ2 0.05 0.02 0.01 -0.04 7.44 7.48 1ijcA10 TRP 49 HZ3 0.02 0.04 -0.03 -0.04 7.13 7.12 1ijcA10 TRP 49 HH2 0.03 0.02 -0.01 -0.04 7.19 7.20 1ijcA10 ASN 50 H -0.89 -0.16 0.18 -0.55 8.53 7.12 1ijcA10 ASN 50 HA -0.19 0.32 0.92 -0.75 4.76 5.07 1ijcA10 ASN 50 HB2 -0.48 -0.17 0.00 -0.04 2.88 2.19 1ijcA10 ASN 50 HB3 -0.44 0.14 -0.01 -0.04 2.79 2.43 1ijcA10 ASN 50 HD21 -0.82 0.01 -0.03 -0.04 7.03 6.14 1ijcA10 ASN 50 HD22 -2.02 0.04 0.01 -0.04 7.74 5.72 1ijcA10 VAL 51 H -0.34 -0.18 0.15 -0.55 8.24 7.33 1ijcA10 VAL 51 HA -0.18 0.36 1.06 -0.75 4.13 4.61 1ijcA10 VAL 51 HB 0.06 -0.11 0.16 -0.04 2.12 2.19 1ijcA10 VAL 51 HG13 0.55 0.07 -0.06 -0.04 0.97 1.50 1ijcA10 VAL 51 HG23 0.26 -0.01 0.00 -0.04 0.95 1.16 1ijcA10 TYR 52 H -0.26 0.51 0.32 -0.55 8.29 8.31 1ijcA10 TYR 52 HA 0.02 0.24 0.97 -0.75 4.56 5.03 1ijcA10 TYR 52 HB2 -0.06 0.07 -0.07 -0.04 3.06 2.96 1ijcA10 TYR 52 HB3 -0.16 0.00 0.06 -0.04 2.98 2.84 1ijcA10 TYR 52 HD2 -0.04 0.00 -0.14 -0.04 7.15 6.94 1ijcA10 TYR 52 HE2 -0.01 -0.01 -0.13 -0.04 6.85 6.65 1ijcA10 ASN 53 H 0.25 0.33 0.07 -0.55 8.53 8.64 1ijcA10 ASN 53 HA -0.03 0.45 1.09 -0.75 4.76 5.52 1ijcA10 ASN 53 HB2 0.66 0.00 -0.03 -0.04 2.88 3.47 1ijcA10 ASN 53 HB3 0.29 -0.14 0.16 -0.04 2.79 3.07 1ijcA10 ASN 53 HD21 0.39 -0.06 -0.34 -0.04 7.03 6.97 1ijcA10 ASN 53 HD22 0.37 0.08 -0.62 -0.04 7.74 7.52 1ijcA10 LYS 54 H -0.04 0.54 0.19 -0.55 8.42 8.56 1ijcA10 LYS 54 HA 0.13 0.07 0.96 -0.75 4.32 4.73 1ijcA10 LYS 54 HB2 0.32 0.01 -0.10 -0.04 1.87 2.06 1ijcA10 LYS 54 HB3 0.03 0.05 0.12 -0.04 1.79 1.95 1ijcA10 LYS 54 HG2 0.10 0.02 0.05 -0.04 1.46 1.59 1ijcA10 LYS 54 HG3 0.15 -0.02 -0.00 -0.04 1.46 1.54 1ijcA10 LYS 54 HD2 0.04 -0.05 -0.30 -0.04 1.69 1.34 1ijcA10 LYS 54 HD3 0.04 0.10 -0.24 -0.04 1.68 1.54 1ijcA10 LYS 54 HE2 0.11 -0.04 -0.02 -0.04 2.99 3.00 1ijcA10 LYS 54 HE3 0.05 -0.07 0.02 -0.04 2.99 2.95 1ijcA10 CYS 55 H 0.12 0.12 0.19 -0.55 8.50 8.38 1ijcA10 CYS 55 HA 0.14 0.33 0.96 -0.75 4.58 5.26 1ijcA10 CYS 55 HB2 0.18 0.04 -0.01 -0.04 2.97 3.15 1ijcA10 CYS 55 HB3 0.29 0.10 0.02 -0.04 2.97 3.34 1ijcA10 CYS 56 H 0.01 0.31 0.29 -0.55 8.50 8.56 1ijcA10 CYS 56 HA -0.10 0.14 0.92 -0.75 4.58 4.79 1ijcA10 CYS 56 HB2 -0.03 0.20 0.05 -0.04 2.97 3.16 1ijcA10 CYS 56 HB3 -0.08 -0.02 0.10 -0.04 2.97 2.93 1ijcA10 THR 57 H -0.20 0.13 0.22 -0.55 8.28 7.88 1ijcA10 THR 57 HA -0.61 0.28 0.95 -0.75 4.39 4.25 1ijcA10 THR 57 HB -0.27 0.06 0.14 -0.04 4.32 4.20 1ijcA10 THR 57 HG23 -0.55 -0.01 -0.10 -0.04 1.22 0.52 1ijcA10 THR 58 H -0.12 -0.05 0.09 -0.55 8.28 7.66 1ijcA10 THR 58 HA -0.05 0.18 0.90 -0.75 4.39 4.66 1ijcA10 THR 58 HB -0.03 0.00 0.09 -0.04 4.32 4.34 1ijcA10 THR 58 HG23 -0.05 -0.06 0.05 -0.04 1.22 1.12 1ijcA10 ASN 59 H -0.02 0.08 0.13 -0.55 8.53 8.18 1ijcA10 ASN 59 HA 0.00 0.15 0.34 -0.75 4.76 4.50 1ijcA10 ASN 59 HB2 0.01 0.01 0.16 -0.04 2.88 3.02 1ijcA10 ASN 59 HB3 -0.00 -0.01 0.07 -0.04 2.79 2.81 1ijcA10 ASN 59 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.95 1ijcA10 ASN 59 HD22 0.02 0.00 -0.06 -0.04 7.74 7.67 1ijcA10 LEU 60 H 0.03 0.37 0.14 -0.55 8.37 8.37 1ijcA10 LEU 60 HA 0.05 -0.03 0.21 -0.75 4.35 3.82 1ijcA10 LEU 60 HB2 -0.01 0.02 -0.14 -0.04 1.64 1.48 1ijcA10 LEU 60 HB3 -0.06 0.01 0.05 -0.04 1.64 1.59 1ijcA10 LEU 60 HG 0.10 0.02 -0.09 -0.04 1.64 1.62 1ijcA10 LEU 60 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.86 1ijcA10 LEU 60 HD23 0.31 0.02 -0.08 -0.04 0.89 1.10 1ijcA10 CYS 61 H -0.02 0.16 -0.42 -0.55 8.50 7.68 1ijcA10 CYS 61 HA -0.05 0.13 0.70 -0.75 4.58 4.61 1ijcA10 CYS 61 HB2 -0.05 0.39 0.05 -0.04 2.97 3.33 1ijcA10 CYS 61 HB3 -0.05 -0.13 0.14 -0.04 2.97 2.89 1ijcA10 ASN 62 H -0.09 0.19 -0.79 -0.55 8.53 7.30 1ijcA10 ASN 62 HA -0.04 0.09 0.64 -0.75 4.76 4.69 1ijcA10 ASN 62 HB2 -0.02 0.13 -0.09 -0.04 2.88 2.86 1ijcA10 ASN 62 HB3 -0.01 -0.16 -0.15 -0.04 2.79 2.43 1ijcA10 ASN 62 HD21 -0.05 -0.15 -0.10 -0.04 7.03 6.69 1ijcA10 ASN 62 HD22 -0.03 0.19 0.08 -0.04 7.74 7.94 1ijcA10 THR 63 H -0.08 0.13 -0.08 -0.55 8.28 7.70 1ijcA10 THR 63 HA -0.27 0.29 0.73 -0.75 4.39 4.39 1ijcA10 THR 63 HB -0.09 0.01 0.03 -0.04 4.32 4.23 1ijcA10 THR 63 HG23 -0.29 0.02 -0.05 -0.04 1.22 0.86