============================================================================= 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 -14.207 2.358 -12.016 -99.200 -91.000 HIS 12 0.900 -15.446 -2.052 -12.739 -99.200 -91.000 PHE 23 1.000 0.019 10.188 -7.718 -99.200 -91.000 TYR 25 0.840 -5.255 3.293 -2.778 -99.200 -91.000 TRP 27 1.040 -2.330 -4.503 -1.933 -99.200 -91.000 TRP6 27 1.020 -3.941 -5.337 -0.425 -99.200 -91.000 TRP 36 1.040 -5.689 -1.712 1.367 -99.200 -91.000 TRP6 36 1.020 -3.594 -2.743 1.704 -99.200 -91.000 TRP 49 1.040 5.341 -13.144 -3.470 -99.200 -91.000 TRP6 49 1.020 4.049 -14.571 -2.106 -99.200 -91.000 TYR 52 0.840 -1.340 -4.746 -10.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ijcA7 MET 1 HA 0.01 -0.12 0.19 -0.75 4.52 3.86 1ijcA7 MET 1 HB2 0.02 -0.01 0.03 -0.04 2.15 2.14 1ijcA7 MET 1 HB3 0.03 0.10 -0.14 -0.04 2.03 1.98 1ijcA7 MET 1 HG2 0.01 -0.38 0.16 -0.04 2.63 2.38 1ijcA7 MET 1 HG3 0.01 -0.07 -0.11 -0.04 2.56 2.35 1ijcA7 MET 1 HE3 0.04 -0.01 -0.52 -0.04 2.10 1.57 1ijcA7 GLU 2 H 0.01 0.03 0.12 -0.55 8.60 8.21 1ijcA7 GLU 2 HA -0.00 0.28 1.06 -0.75 4.29 4.88 1ijcA7 GLU 2 HB2 -0.02 -0.09 0.08 -0.04 2.09 2.02 1ijcA7 GLU 2 HB3 -0.06 0.03 -0.14 -0.04 1.99 1.78 1ijcA7 GLU 2 HG2 -0.02 -0.04 -0.23 -0.04 2.34 2.02 1ijcA7 GLU 2 HG3 -0.02 -0.01 -0.11 -0.04 2.34 2.16 1ijcA7 CYS 3 H -0.01 0.58 0.33 -0.55 8.50 8.85 1ijcA7 CYS 3 HA 0.05 0.08 0.90 -0.75 4.58 4.85 1ijcA7 CYS 3 HB2 0.05 -0.07 -0.20 -0.04 2.97 2.71 1ijcA7 CYS 3 HB3 0.05 -0.01 -0.08 -0.04 2.97 2.89 1ijcA7 TYR 4 H 0.14 0.10 0.08 -0.55 8.29 8.05 1ijcA7 TYR 4 HA 0.00 0.42 0.94 -0.75 4.56 5.17 1ijcA7 TYR 4 HB2 -0.01 0.20 0.27 -0.04 3.06 3.48 1ijcA7 TYR 4 HB3 0.02 -0.03 0.17 -0.04 2.98 3.10 1ijcA7 TYR 4 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.06 1ijcA7 TYR 4 HE2 -0.11 -0.03 -0.08 -0.04 6.85 6.60 1ijcA7 ARG 5 H -0.02 0.40 0.10 -0.55 8.46 8.39 1ijcA7 ARG 5 HA -0.01 -0.08 0.28 -0.75 4.34 3.78 1ijcA7 ARG 5 HB2 0.03 0.30 0.20 -0.04 1.90 2.39 1ijcA7 ARG 5 HB3 0.01 -0.19 -0.10 -0.04 1.80 1.48 1ijcA7 ARG 5 HG2 -0.01 0.02 -0.09 -0.04 1.67 1.55 1ijcA7 ARG 5 HG3 0.02 -0.03 -0.36 -0.04 1.67 1.26 1ijcA7 ARG 5 HD2 0.01 -0.08 -0.07 -0.04 3.22 3.04 1ijcA7 ARG 5 HD3 0.02 -0.02 -0.10 -0.04 3.22 3.08 1ijcA7 CYS 6 H 0.04 0.27 0.28 -0.55 8.50 8.53 1ijcA7 CYS 6 HA 0.04 0.03 1.04 -0.75 4.58 4.94 1ijcA7 CYS 6 HB2 0.00 -0.06 0.06 -0.04 2.97 2.93 1ijcA7 CYS 6 HB3 0.02 0.09 0.16 -0.04 2.97 3.20 1ijcA7 GLY 7 H 0.03 0.58 0.22 -0.55 8.43 8.72 1ijcA7 GLY 7 HA2 0.03 0.20 0.73 -0.51 4.01 4.47 1ijcA7 GLY 7 HA3 0.02 -0.16 0.43 -0.51 4.01 3.80 1ijcA7 VAL 8 H 0.02 0.04 0.20 -0.55 8.24 7.94 1ijcA7 VAL 8 HA 0.01 0.24 0.71 -0.75 4.13 4.33 1ijcA7 VAL 8 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 1ijcA7 VAL 8 HG13 0.01 -0.02 0.01 -0.04 0.97 0.92 1ijcA7 VAL 8 HG23 0.01 0.02 0.03 -0.04 0.95 0.97 1ijcA7 SER 9 H 0.01 -0.03 0.14 -0.55 8.46 8.03 1ijcA7 SER 9 HA -0.01 0.31 0.85 -0.75 4.49 4.88 1ijcA7 SER 9 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.91 1ijcA7 SER 9 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.89 1ijcA7 GLY 10 H 0.00 -0.02 -0.05 -0.55 8.43 7.82 1ijcA7 GLY 10 HA2 -0.01 0.28 0.92 -0.51 4.01 4.69 1ijcA7 GLY 10 HA3 0.02 0.01 0.28 -0.51 4.01 3.81 1ijcA7 CYS 11 H -0.03 0.21 0.10 -0.55 8.50 8.23 1ijcA7 CYS 11 HA 0.03 0.14 0.93 -0.75 4.58 4.93 1ijcA7 CYS 11 HB2 -0.09 -0.01 -0.06 -0.04 2.97 2.77 1ijcA7 CYS 11 HB3 -0.09 0.05 0.08 -0.04 2.97 2.97 1ijcA7 HIS 12 H 0.15 -0.02 -0.10 -0.55 8.41 7.90 1ijcA7 HIS 12 HA 0.52 0.29 0.84 -0.75 4.63 5.53 1ijcA7 HIS 12 HB2 0.10 -0.10 0.07 -0.04 3.26 3.30 1ijcA7 HIS 12 HB3 0.28 0.01 0.22 -0.04 3.20 3.67 1ijcA7 HIS 12 HD2 0.02 -0.02 0.00 -0.04 6.97 6.92 1ijcA7 HIS 12 HE1 -0.26 0.03 -0.01 -0.04 7.75 7.47 1ijcA7 LEU 13 H 0.18 0.56 -0.17 -0.55 8.37 8.40 1ijcA7 LEU 13 HA -0.05 0.11 0.81 -0.75 4.35 4.46 1ijcA7 LEU 13 HB2 -0.00 0.06 -0.09 -0.04 1.64 1.56 1ijcA7 LEU 13 HB3 -0.02 0.01 -0.09 -0.04 1.64 1.49 1ijcA7 LEU 13 HG 0.04 -0.05 -0.24 -0.04 1.64 1.36 1ijcA7 LEU 13 HD13 0.06 0.06 -0.23 -0.04 0.93 0.77 1ijcA7 LEU 13 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 1ijcA7 LYS 14 H -0.19 0.16 0.11 -0.55 8.42 7.95 1ijcA7 LYS 14 HA -0.41 0.34 0.88 -0.75 4.32 4.37 1ijcA7 LYS 14 HB2 -0.42 0.03 -0.03 -0.04 1.87 1.41 1ijcA7 LYS 14 HB3 -0.24 -0.01 0.14 -0.04 1.79 1.63 1ijcA7 LYS 14 HG2 -0.11 -0.02 -0.12 -0.04 1.46 1.16 1ijcA7 LYS 14 HG3 -0.13 -0.01 -0.15 -0.04 1.46 1.13 1ijcA7 LYS 14 HD2 -0.08 -0.01 0.05 -0.04 1.69 1.61 1ijcA7 LYS 14 HD3 -0.06 -0.01 -0.02 -0.04 1.68 1.55 1ijcA7 LYS 14 HE2 -0.09 0.00 -0.05 -0.04 2.99 2.82 1ijcA7 LYS 14 HE3 -0.09 0.02 -0.01 -0.04 2.99 2.87 1ijcA7 ILE 15 H -0.11 0.59 0.27 -0.55 8.25 8.44 1ijcA7 ILE 15 HA -0.04 0.16 0.91 -0.75 4.18 4.45 1ijcA7 ILE 15 HB -0.02 -0.01 -0.06 -0.04 1.89 1.76 1ijcA7 ILE 15 HG12 -0.00 0.00 0.04 -0.04 1.49 1.48 1ijcA7 ILE 15 HG13 0.01 -0.01 -0.05 -0.04 1.21 1.13 1ijcA7 ILE 15 HG23 0.00 0.04 0.04 -0.04 0.93 0.97 1ijcA7 ILE 15 HD13 0.01 0.03 -0.55 -0.04 0.88 0.34 1ijcA7 THR 16 H -0.02 0.17 0.14 -0.55 8.28 8.03 1ijcA7 THR 16 HA -0.01 0.13 0.76 -0.75 4.39 4.52 1ijcA7 THR 16 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 1ijcA7 THR 16 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 1ijcA7 CYS 17 H 0.02 0.61 0.25 -0.55 8.50 8.83 1ijcA7 CYS 17 HA 0.02 0.08 1.00 -0.75 4.58 4.93 1ijcA7 CYS 17 HB2 0.05 0.20 0.02 -0.04 2.97 3.19 1ijcA7 CYS 17 HB3 0.04 -0.16 0.10 -0.04 2.97 2.90 1ijcA7 SER 18 H 0.02 0.15 0.26 -0.55 8.46 8.34 1ijcA7 SER 18 HA 0.03 0.31 0.67 -0.75 4.49 4.74 1ijcA7 SER 18 HB2 0.01 0.03 -0.33 -0.04 3.95 3.62 1ijcA7 SER 18 HB3 0.01 -0.04 -0.07 -0.04 3.93 3.79 1ijcA7 ALA 19 H 0.02 0.25 0.03 -0.55 8.40 8.15 1ijcA7 ALA 19 HA 0.01 0.04 0.34 -0.75 4.34 3.97 1ijcA7 ALA 19 HB3 0.00 0.05 0.05 -0.04 1.41 1.47 1ijcA7 GLU 20 H 0.01 0.24 -1.30 -0.55 8.60 7.01 1ijcA7 GLU 20 HA -0.01 0.20 0.84 -0.75 4.29 4.57 1ijcA7 GLU 20 HB2 0.00 0.09 0.09 -0.04 2.09 2.23 1ijcA7 GLU 20 HB3 -0.00 -0.02 -0.01 -0.04 1.99 1.92 1ijcA7 GLU 20 HG2 -0.02 0.03 0.04 -0.04 2.34 2.35 1ijcA7 GLU 20 HG3 -0.01 0.01 -0.01 -0.04 2.34 2.28 1ijcA7 GLU 21 H 0.02 0.07 -0.07 -0.55 8.60 8.08 1ijcA7 GLU 21 HA 0.02 0.13 0.60 -0.75 4.29 4.28 1ijcA7 GLU 21 HB2 0.08 0.04 -0.22 -0.04 2.09 1.95 1ijcA7 GLU 21 HB3 0.05 0.11 -0.61 -0.04 1.99 1.50 1ijcA7 GLU 21 HG2 0.02 -0.17 -0.07 -0.04 2.34 2.08 1ijcA7 GLU 21 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 1ijcA7 THR 22 H 0.11 0.15 0.04 -0.55 8.28 8.03 1ijcA7 THR 22 HA 0.11 0.36 0.77 -0.75 4.39 4.87 1ijcA7 THR 22 HB 0.16 0.02 0.09 -0.04 4.32 4.55 1ijcA7 THR 22 HG23 0.06 -0.00 -0.41 -0.04 1.22 0.82 1ijcA7 PHE 23 H 0.28 0.05 0.24 -0.55 8.34 8.36 1ijcA7 PHE 23 HA 0.05 0.30 0.98 -0.75 4.62 5.20 1ijcA7 PHE 23 HB2 0.03 0.50 0.15 -0.04 3.15 3.79 1ijcA7 PHE 23 HB3 0.08 -0.17 -0.06 -0.04 3.06 2.86 1ijcA7 PHE 23 HD2 0.03 -0.16 -0.30 -0.04 7.28 6.81 1ijcA7 PHE 23 HE2 0.02 -0.04 -0.06 -0.04 7.38 7.26 1ijcA7 PHE 23 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.23 1ijcA7 CYS 24 H 0.03 0.50 0.10 -0.55 8.50 8.59 1ijcA7 CYS 24 HA 0.16 0.30 0.94 -0.75 4.58 5.22 1ijcA7 CYS 24 HB2 0.02 -0.07 0.06 -0.04 2.97 2.94 1ijcA7 CYS 24 HB3 0.05 -0.04 -0.01 -0.04 2.97 2.93 1ijcA7 TYR 25 H 0.41 0.54 0.21 -0.55 8.29 8.90 1ijcA7 TYR 25 HA 0.10 0.29 0.94 -0.75 4.56 5.14 1ijcA7 TYR 25 HB2 0.13 -0.08 -0.11 -0.04 3.06 2.96 1ijcA7 TYR 25 HB3 0.12 -0.09 -0.10 -0.04 2.98 2.88 1ijcA7 TYR 25 HD2 0.16 -0.02 -0.21 -0.04 7.15 7.04 1ijcA7 TYR 25 HE2 0.17 -0.06 -0.42 -0.04 6.85 6.50 1ijcA7 LYS 26 H 0.09 0.38 0.18 -0.55 8.42 8.52 1ijcA7 LYS 26 HA -0.12 0.23 0.89 -0.75 4.32 4.56 1ijcA7 LYS 26 HB2 -0.08 0.06 -0.05 -0.04 1.87 1.75 1ijcA7 LYS 26 HB3 -0.11 0.02 0.15 -0.04 1.79 1.80 1ijcA7 LYS 26 HG2 -0.26 0.01 -0.29 -0.04 1.46 0.87 1ijcA7 LYS 26 HG3 -0.13 0.04 -0.12 -0.04 1.46 1.21 1ijcA7 LYS 26 HD2 -0.18 0.03 -0.07 -0.04 1.69 1.43 1ijcA7 LYS 26 HD3 -0.11 -0.07 -0.05 -0.04 1.68 1.41 1ijcA7 LYS 26 HE2 -0.18 0.01 0.04 -0.04 2.99 2.82 1ijcA7 LYS 26 HE3 -0.65 -0.04 0.11 -0.04 2.99 2.36 1ijcA7 TRP 27 H 0.29 0.46 0.04 -0.55 7.97 8.21 1ijcA7 TRP 27 HA -0.04 0.29 0.89 -0.75 4.62 5.01 1ijcA7 TRP 27 HB2 0.37 0.00 -0.01 -0.04 3.23 3.55 1ijcA7 TRP 27 HB3 0.49 -0.05 0.16 -0.04 3.23 3.79 1ijcA7 TRP 27 HD1 0.15 -0.01 -0.12 -0.04 7.22 7.20 1ijcA7 TRP 27 HE1 -0.01 -0.04 -0.10 -0.04 10.20 10.02 1ijcA7 TRP 27 HE3 -0.81 -0.36 -0.08 -0.04 7.59 6.30 1ijcA7 TRP 27 HZ2 -0.33 -0.07 -0.07 -0.04 7.44 6.93 1ijcA7 TRP 27 HZ3 -1.45 -0.09 -0.64 -0.04 7.13 4.91 1ijcA7 TRP 27 HH2 -0.69 -0.05 -0.08 -0.04 7.19 6.33 1ijcA7 LEU 28 H -0.58 0.28 0.15 -0.55 8.37 7.68 1ijcA7 LEU 28 HA -0.89 0.23 0.97 -0.75 4.35 3.91 1ijcA7 LEU 28 HB2 -0.34 0.05 -0.14 -0.04 1.64 1.17 1ijcA7 LEU 28 HB3 -0.29 -0.00 0.13 -0.04 1.64 1.44 1ijcA7 LEU 28 HG -0.25 -0.02 -0.23 -0.04 1.64 1.11 1ijcA7 LEU 28 HD13 -0.43 0.04 -0.26 -0.04 0.93 0.24 1ijcA7 LEU 28 HD23 -0.17 0.01 -0.10 -0.04 0.89 0.59 1ijcA7 ASN 29 H -1.19 0.60 0.07 -0.55 8.53 7.46 1ijcA7 ASN 29 HA -0.56 0.16 0.94 -0.75 4.76 4.55 1ijcA7 ASN 29 HB2 -0.85 0.08 -0.00 -0.04 2.88 2.07 1ijcA7 ASN 29 HB3 -0.61 -0.04 0.15 -0.04 2.79 2.25 1ijcA7 ASN 29 HD21 0.02 0.12 0.04 -0.04 7.03 7.17 1ijcA7 ASN 29 HD22 0.12 0.17 0.04 -0.04 7.74 8.03 1ijcA7 LYS 30 H -0.29 0.68 0.16 -0.55 8.42 8.42 1ijcA7 LYS 30 HA -0.17 0.12 0.42 -0.75 4.32 3.93 1ijcA7 LYS 30 HB2 -0.15 0.03 0.25 -0.04 1.87 1.95 1ijcA7 LYS 30 HB3 -0.08 -0.01 0.14 -0.04 1.79 1.81 1ijcA7 LYS 30 HG2 -0.14 -0.03 -0.02 -0.04 1.46 1.23 1ijcA7 LYS 30 HG3 -0.09 0.07 0.07 -0.04 1.46 1.48 1ijcA7 LYS 30 HD2 -0.06 -0.02 0.09 -0.04 1.69 1.66 1ijcA7 LYS 30 HD3 -0.06 0.00 0.01 -0.04 1.68 1.59 1ijcA7 LYS 30 HE2 -0.02 -0.02 0.03 -0.04 2.99 2.95 1ijcA7 LYS 30 HE3 -0.02 0.03 0.03 -0.04 2.99 2.99 1ijcA7 ILE 31 H -0.19 -0.12 -0.69 -0.55 8.25 6.70 1ijcA7 ILE 31 HA -0.05 0.27 0.83 -0.75 4.18 4.48 1ijcA7 ILE 31 HB -0.07 -0.11 0.09 -0.04 1.89 1.76 1ijcA7 ILE 31 HG12 -0.23 -0.13 -0.08 -0.04 1.49 1.01 1ijcA7 ILE 31 HG13 -0.14 0.02 -0.02 -0.04 1.21 1.03 1ijcA7 ILE 31 HG23 0.02 0.03 -0.07 -0.04 0.93 0.86 1ijcA7 ILE 31 HD13 0.03 0.05 -0.14 -0.04 0.88 0.79 1ijcA7 SER 32 H -0.09 0.01 0.02 -0.55 8.46 7.85 1ijcA7 SER 32 HA -0.03 0.26 0.71 -0.75 4.49 4.68 1ijcA7 SER 32 HB2 0.03 -0.03 0.08 -0.04 3.95 3.99 1ijcA7 SER 32 HB3 0.03 -0.05 0.14 -0.04 3.93 4.00 1ijcA7 ASN 33 H -0.14 0.11 -0.69 -0.55 8.53 7.26 1ijcA7 ASN 33 HA -0.21 0.13 0.26 -0.75 4.76 4.19 1ijcA7 ASN 33 HB2 -0.09 0.04 0.00 -0.04 2.88 2.80 1ijcA7 ASN 33 HB3 -0.11 -0.01 0.07 -0.04 2.79 2.70 1ijcA7 ASN 33 HD21 -0.09 0.01 -0.16 -0.04 7.03 6.75 1ijcA7 ASN 33 HD22 -0.05 0.09 -0.10 -0.04 7.74 7.64 1ijcA7 GLU 34 H -0.24 -0.27 -1.28 -0.55 8.60 6.27 1ijcA7 GLU 34 HA -0.14 0.15 0.72 -0.75 4.29 4.27 1ijcA7 GLU 34 HB2 0.03 -0.05 0.07 -0.04 2.09 2.10 1ijcA7 GLU 34 HB3 0.25 -0.08 -0.09 -0.04 1.99 2.03 1ijcA7 GLU 34 HG2 -0.01 0.02 0.05 -0.04 2.34 2.36 1ijcA7 GLU 34 HG3 0.01 0.10 0.05 -0.04 2.34 2.45 1ijcA7 ARG 35 H -0.15 0.27 0.20 -0.55 8.46 8.23 1ijcA7 ARG 35 HA -0.53 0.30 1.00 -0.75 4.34 4.35 1ijcA7 ARG 35 HB2 -0.11 -0.05 0.07 -0.04 1.90 1.77 1ijcA7 ARG 35 HB3 -0.23 0.11 0.06 -0.04 1.80 1.70 1ijcA7 ARG 35 HG2 -0.31 -0.05 -0.17 -0.04 1.67 1.11 1ijcA7 ARG 35 HG3 -0.34 -0.13 -0.82 -0.04 1.67 0.34 1ijcA7 ARG 35 HD2 -0.15 0.16 -0.04 -0.04 3.22 3.15 1ijcA7 ARG 35 HD3 -0.11 -0.02 0.00 -0.04 3.22 3.05 1ijcA7 TRP 36 H 0.69 0.32 0.17 -0.55 7.97 8.60 1ijcA7 TRP 36 HA 0.20 0.21 0.88 -0.75 4.62 5.16 1ijcA7 TRP 36 HB2 0.49 -0.10 0.17 -0.04 3.23 3.75 1ijcA7 TRP 36 HB3 0.66 0.03 0.01 -0.04 3.23 3.89 1ijcA7 TRP 36 HD1 0.14 0.09 -0.05 -0.04 7.22 7.36 1ijcA7 TRP 36 HE1 -0.03 0.02 -0.07 -0.04 10.20 10.08 1ijcA7 TRP 36 HE3 -0.92 -0.05 -0.05 -0.04 7.59 6.53 1ijcA7 TRP 36 HZ2 -0.34 0.02 -0.06 -0.04 7.44 7.01 1ijcA7 TRP 36 HZ3 -1.79 -0.01 -0.07 -0.04 7.13 5.22 1ijcA7 TRP 36 HH2 -0.72 -0.01 -0.05 -0.04 7.19 6.37 1ijcA7 LEU 37 H 0.09 0.29 0.13 -0.55 8.37 8.34 1ijcA7 LEU 37 HA -0.35 0.38 1.10 -0.75 4.35 4.74 1ijcA7 LEU 37 HB2 -0.01 -0.09 0.19 -0.04 1.64 1.69 1ijcA7 LEU 37 HB3 -0.02 0.05 0.37 -0.04 1.64 2.00 1ijcA7 LEU 37 HG -0.08 -0.00 0.10 -0.04 1.64 1.60 1ijcA7 LEU 37 HD13 -0.06 -0.03 -0.19 -0.04 0.93 0.60 1ijcA7 LEU 37 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 1ijcA7 GLY 38 H -0.50 0.62 0.26 -0.55 8.43 8.27 1ijcA7 GLY 38 HA2 0.00 -0.03 0.16 -0.51 4.01 3.63 1ijcA7 GLY 38 HA3 0.08 0.12 0.52 -0.51 4.01 4.22 1ijcA7 CYS 39 H 0.18 0.14 0.11 -0.55 8.50 8.38 1ijcA7 CYS 39 HA 0.26 0.62 1.05 -0.75 4.58 5.75 1ijcA7 CYS 39 HB2 0.10 -0.11 -0.01 -0.04 2.97 2.91 1ijcA7 CYS 39 HB3 0.12 0.11 -0.18 -0.04 2.97 2.98 1ijcA7 ALA 40 H 0.25 0.46 0.20 -0.55 8.40 8.77 1ijcA7 ALA 40 HA -0.08 0.21 0.85 -0.75 4.34 4.56 1ijcA7 ALA 40 HB3 -0.39 0.02 -0.15 -0.04 1.41 0.85 1ijcA7 LYS 41 H -0.15 0.15 0.13 -0.55 8.42 7.99 1ijcA7 LYS 41 HA -0.17 0.09 0.68 -0.75 4.32 4.17 1ijcA7 LYS 41 HB2 -0.12 -0.01 0.17 -0.04 1.87 1.87 1ijcA7 LYS 41 HB3 -0.15 0.00 0.03 -0.04 1.79 1.63 1ijcA7 LYS 41 HG2 -0.07 0.32 0.09 -0.04 1.46 1.76 1ijcA7 LYS 41 HG3 -0.09 -0.02 0.02 -0.04 1.46 1.33 1ijcA7 LYS 41 HD2 -0.10 -0.00 -0.00 -0.04 1.69 1.55 1ijcA7 LYS 41 HD3 -0.21 -0.04 0.14 -0.04 1.68 1.53 1ijcA7 LYS 41 HE2 -0.05 -0.22 0.03 -0.04 2.99 2.71 1ijcA7 LYS 41 HE3 -0.03 0.37 -0.14 -0.04 2.99 3.15 1ijcA7 THR 42 H -0.20 0.06 0.07 -0.55 8.28 7.66 1ijcA7 THR 42 HA -0.28 0.18 0.85 -0.75 4.39 4.39 1ijcA7 THR 42 HB -0.13 0.06 0.03 -0.04 4.32 4.24 1ijcA7 THR 42 HG23 -0.14 0.01 -0.05 -0.04 1.22 1.00 1ijcA7 CYS 43 H -0.13 0.17 0.09 -0.55 8.50 8.08 1ijcA7 CYS 43 HA 0.10 0.00 0.33 -0.75 4.58 4.25 1ijcA7 CYS 43 HB2 0.27 0.06 0.04 -0.04 2.97 3.30 1ijcA7 CYS 43 HB3 0.08 0.05 0.12 -0.04 2.97 3.18 1ijcA7 THR 44 H 0.08 0.09 0.01 -0.55 8.28 7.91 1ijcA7 THR 44 HA -0.01 0.27 0.79 -0.75 4.39 4.70 1ijcA7 THR 44 HB -0.14 0.07 -0.09 -0.04 4.32 4.12 1ijcA7 THR 44 HG23 0.07 -0.02 -0.10 -0.04 1.22 1.13 1ijcA7 GLU 45 H 0.11 0.04 -0.30 -0.55 8.60 7.90 1ijcA7 GLU 45 HA 0.19 0.12 0.20 -0.75 4.29 4.04 1ijcA7 GLU 45 HB2 0.12 -0.05 0.08 -0.04 2.09 2.20 1ijcA7 GLU 45 HB3 0.12 0.01 -0.00 -0.04 1.99 2.07 1ijcA7 GLU 45 HG2 0.17 -0.20 0.20 -0.04 2.34 2.47 1ijcA7 GLU 45 HG3 0.13 -0.00 0.11 -0.04 2.34 2.53 1ijcA7 ILE 46 H 0.25 0.19 0.29 -0.55 8.25 8.44 1ijcA7 ILE 46 HA 0.15 0.21 0.79 -0.75 4.18 4.58 1ijcA7 ILE 46 HB 0.42 -0.12 0.14 -0.04 1.89 2.29 1ijcA7 ILE 46 HG12 0.12 -0.00 -0.06 -0.04 1.49 1.51 1ijcA7 ILE 46 HG13 0.16 0.41 -0.64 -0.04 1.21 1.09 1ijcA7 ILE 46 HG23 0.21 -0.02 -0.03 -0.04 0.93 1.05 1ijcA7 ILE 46 HD13 0.13 -0.03 -0.04 -0.04 0.88 0.89 1ijcA7 ASP 47 H 0.14 0.22 -0.05 -0.55 8.40 8.16 1ijcA7 ASP 47 HA 0.13 0.17 0.82 -0.75 4.63 5.00 1ijcA7 ASP 47 HB2 0.09 -0.04 0.18 -0.04 2.71 2.90 1ijcA7 ASP 47 HB3 0.04 0.07 0.21 -0.04 2.70 2.98 1ijcA7 THR 48 H 0.06 0.64 0.09 -0.55 8.28 8.53 1ijcA7 THR 48 HA 0.15 0.21 0.78 -0.75 4.39 4.77 1ijcA7 THR 48 HB 0.05 -0.06 0.24 -0.04 4.32 4.52 1ijcA7 THR 48 HG23 0.09 0.04 -0.10 -0.04 1.22 1.20 1ijcA7 TRP 49 H -0.31 -0.01 0.22 -0.55 7.97 7.32 1ijcA7 TRP 49 HA 0.01 0.28 0.84 -0.75 4.62 4.99 1ijcA7 TRP 49 HB2 0.01 0.05 0.02 -0.04 3.23 3.26 1ijcA7 TRP 49 HB3 0.01 0.06 0.06 -0.04 3.23 3.32 1ijcA7 TRP 49 HD1 0.04 0.02 0.09 -0.04 7.22 7.32 1ijcA7 TRP 49 HE1 0.04 0.04 0.05 -0.04 10.20 10.30 1ijcA7 TRP 49 HE3 0.01 0.06 -0.12 -0.04 7.59 7.50 1ijcA7 TRP 49 HZ2 0.04 0.02 0.02 -0.04 7.44 7.48 1ijcA7 TRP 49 HZ3 0.01 0.04 -0.03 -0.04 7.13 7.11 1ijcA7 TRP 49 HH2 0.03 0.02 -0.00 -0.04 7.19 7.20 1ijcA7 ASN 50 H -0.95 -0.14 0.21 -0.55 8.53 7.10 1ijcA7 ASN 50 HA -0.15 0.31 0.94 -0.75 4.76 5.11 1ijcA7 ASN 50 HB2 -0.41 -0.17 0.02 -0.04 2.88 2.28 1ijcA7 ASN 50 HB3 -0.33 0.12 0.00 -0.04 2.79 2.54 1ijcA7 ASN 50 HD21 -2.78 0.03 0.03 -0.04 7.03 4.27 1ijcA7 ASN 50 HD22 -1.20 0.07 -0.01 -0.04 7.74 6.56 1ijcA7 VAL 51 H -0.40 -0.16 0.17 -0.55 8.24 7.30 1ijcA7 VAL 51 HA -0.28 0.49 1.09 -0.75 4.13 4.67 1ijcA7 VAL 51 HB 0.01 -0.09 0.16 -0.04 2.12 2.16 1ijcA7 VAL 51 HG13 0.44 0.06 -0.12 -0.04 0.97 1.30 1ijcA7 VAL 51 HG23 0.15 -0.02 -0.02 -0.04 0.95 1.03 1ijcA7 TYR 52 H -0.21 0.36 0.28 -0.55 8.29 8.17 1ijcA7 TYR 52 HA 0.01 0.19 0.91 -0.75 4.56 4.91 1ijcA7 TYR 52 HB2 -0.07 0.08 -0.11 -0.04 3.06 2.92 1ijcA7 TYR 52 HB3 -0.14 -0.00 0.15 -0.04 2.98 2.95 1ijcA7 TYR 52 HD2 -0.01 -0.01 -0.20 -0.04 7.15 6.89 1ijcA7 TYR 52 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.67 1ijcA7 ASN 53 H 0.34 0.31 -0.13 -0.55 8.53 8.50 1ijcA7 ASN 53 HA 0.18 0.31 0.86 -0.75 4.76 5.36 1ijcA7 ASN 53 HB2 0.54 0.05 0.08 -0.04 2.88 3.50 1ijcA7 ASN 53 HB3 0.27 -0.38 0.34 -0.04 2.79 2.99 1ijcA7 ASN 53 HD21 0.24 -0.11 -0.81 -0.04 7.03 6.31 1ijcA7 ASN 53 HD22 0.32 -0.04 -0.38 -0.04 7.74 7.60 1ijcA7 LYS 54 H -0.05 0.53 0.12 -0.55 8.42 8.48 1ijcA7 LYS 54 HA 0.19 0.12 0.99 -0.75 4.32 4.86 1ijcA7 LYS 54 HB2 0.38 0.02 -0.06 -0.04 1.87 2.17 1ijcA7 LYS 54 HB3 -0.17 0.08 0.14 -0.04 1.79 1.80 1ijcA7 LYS 54 HG2 0.09 0.08 -0.46 -0.04 1.46 1.12 1ijcA7 LYS 54 HG3 0.16 0.00 -0.03 -0.04 1.46 1.55 1ijcA7 LYS 54 HD2 0.02 -0.01 0.00 -0.04 1.69 1.67 1ijcA7 LYS 54 HD3 0.03 0.01 -0.12 -0.04 1.68 1.55 1ijcA7 LYS 54 HE2 0.10 -0.02 -0.02 -0.04 2.99 3.01 1ijcA7 LYS 54 HE3 0.11 -0.02 0.01 -0.04 2.99 3.05 1ijcA7 CYS 55 H 0.15 0.16 0.15 -0.55 8.50 8.40 1ijcA7 CYS 55 HA 0.19 0.21 0.79 -0.75 4.58 5.02 1ijcA7 CYS 55 HB2 0.21 0.07 -0.00 -0.04 2.97 3.20 1ijcA7 CYS 55 HB3 0.33 0.04 -0.02 -0.04 2.97 3.27 1ijcA7 CYS 56 H 0.05 0.19 0.15 -0.55 8.50 8.35 1ijcA7 CYS 56 HA -0.11 0.20 0.87 -0.75 4.58 4.79 1ijcA7 CYS 56 HB2 -0.00 0.20 -0.04 -0.04 2.97 3.09 1ijcA7 CYS 56 HB3 -0.06 -0.05 0.10 -0.04 2.97 2.91 1ijcA7 THR 57 H -0.20 0.08 0.24 -0.55 8.28 7.86 1ijcA7 THR 57 HA -0.51 0.27 0.93 -0.75 4.39 4.32 1ijcA7 THR 57 HB -0.72 0.06 0.07 -0.04 4.32 3.69 1ijcA7 THR 57 HG23 -0.27 -0.04 -0.08 -0.04 1.22 0.78 1ijcA7 THR 58 H -0.10 -0.12 0.20 -0.55 8.28 7.71 1ijcA7 THR 58 HA -0.04 0.21 0.89 -0.75 4.39 4.70 1ijcA7 THR 58 HB -0.02 0.02 0.13 -0.04 4.32 4.40 1ijcA7 THR 58 HG23 -0.05 -0.05 0.08 -0.04 1.22 1.17 1ijcA7 ASN 59 H -0.01 0.09 0.14 -0.55 8.53 8.20 1ijcA7 ASN 59 HA 0.01 0.11 0.38 -0.75 4.76 4.50 1ijcA7 ASN 59 HB2 0.01 0.00 0.14 -0.04 2.88 2.99 1ijcA7 ASN 59 HB3 0.00 -0.02 0.13 -0.04 2.79 2.86 1ijcA7 ASN 59 HD21 0.00 -0.03 0.03 -0.04 7.03 6.99 1ijcA7 ASN 59 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 1ijcA7 LEU 60 H 0.03 0.37 0.21 -0.55 8.37 8.43 1ijcA7 LEU 60 HA 0.12 -0.07 0.31 -0.75 4.35 3.96 1ijcA7 LEU 60 HB2 0.09 0.02 -0.13 -0.04 1.64 1.58 1ijcA7 LEU 60 HB3 0.32 0.04 0.04 -0.04 1.64 2.00 1ijcA7 LEU 60 HG 0.03 -0.05 -0.04 -0.04 1.64 1.54 1ijcA7 LEU 60 HD13 0.07 0.00 -0.08 -0.04 0.93 0.88 1ijcA7 LEU 60 HD23 -0.10 0.01 -0.29 -0.04 0.89 0.47 1ijcA7 CYS 61 H 0.03 0.20 -0.60 -0.55 8.50 7.58 1ijcA7 CYS 61 HA 0.01 0.09 0.43 -0.75 4.58 4.35 1ijcA7 CYS 61 HB2 -0.02 0.33 0.06 -0.04 2.97 3.30 1ijcA7 CYS 61 HB3 -0.00 -0.06 -0.01 -0.04 2.97 2.85 1ijcA7 ASN 62 H 0.07 -0.05 -0.51 -0.55 8.53 7.50 1ijcA7 ASN 62 HA -0.00 0.16 0.80 -0.75 4.76 4.97 1ijcA7 ASN 62 HB2 0.01 0.10 -0.17 -0.04 2.88 2.77 1ijcA7 ASN 62 HB3 0.06 -0.23 0.05 -0.04 2.79 2.63 1ijcA7 ASN 62 HD21 -0.00 0.04 -0.23 -0.04 7.03 6.80 1ijcA7 ASN 62 HD22 -0.02 0.09 -1.20 -0.04 7.74 6.56 1ijcA7 THR 63 H -0.04 0.24 -0.02 -0.55 8.28 7.91 1ijcA7 THR 63 HA -0.34 0.22 0.60 -0.75 4.39 4.12 1ijcA7 THR 63 HB -0.10 -0.01 0.03 -0.04 4.32 4.19 1ijcA7 THR 63 HG23 -0.11 0.03 -0.13 -0.04 1.22 0.96