============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 4 0.900 -0.519 10.637 -7.666 -99.200 -91.000 TYR 24 0.840 5.200 1.476 3.856 -99.200 -91.000 TRP 28 1.040 -2.617 -7.644 -3.016 -99.200 -91.000 TRP6 28 1.020 -2.595 -9.950 -3.302 -99.200 -91.000 PHE 32 1.000 -5.856 -14.557 9.657 -99.200 -91.000 TYR 54 0.840 3.422 -10.666 7.121 -99.200 -91.000 HIS 68 0.900 -7.460 -2.697 -2.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ikcA14 ILE 1 HA -0.03 0.08 0.22 -0.75 4.18 3.70 1ikcA14 ILE 1 HB 0.00 -0.08 0.12 -0.04 1.89 1.89 1ikcA14 ILE 1 HG12 0.03 0.04 0.05 -0.04 1.49 1.56 1ikcA14 ILE 1 HG13 0.01 0.04 0.06 -0.04 1.21 1.28 1ikcA14 ILE 1 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.86 1ikcA14 ILE 1 HD13 0.02 -0.03 0.02 -0.04 0.88 0.85 1ikcA14 VAL 2 H -0.22 0.31 -0.19 -0.55 8.24 7.59 1ikcA14 VAL 2 HA -0.08 -0.06 0.36 -0.75 4.13 3.59 1ikcA14 VAL 2 HB -0.04 0.05 0.37 -0.04 2.12 2.47 1ikcA14 VAL 2 HG13 -0.05 0.22 -0.31 -0.04 0.97 0.79 1ikcA14 VAL 2 HG23 -0.03 -0.10 -0.07 -0.04 0.95 0.70 1ikcA14 CYS 3 H -0.11 0.17 -0.12 -0.55 8.50 7.90 1ikcA14 CYS 3 HA -0.08 -0.14 -0.35 -0.75 4.58 3.27 1ikcA14 CYS 3 HB2 0.00 -0.17 -0.18 -0.04 2.97 2.58 1ikcA14 CYS 3 HB3 -0.02 -0.08 -0.21 -0.04 2.97 2.62 1ikcA14 HIS 4 H 0.06 -0.12 0.06 -0.55 8.41 7.86 1ikcA14 HIS 4 HA 0.02 0.57 1.06 -0.75 4.63 5.53 1ikcA14 HIS 4 HB2 0.02 -0.09 0.19 -0.04 3.26 3.34 1ikcA14 HIS 4 HB3 0.02 -0.07 0.23 -0.04 3.20 3.34 1ikcA14 HIS 4 HD2 0.01 -0.03 -0.07 -0.04 6.97 6.84 1ikcA14 HIS 4 HE1 0.01 -0.16 0.06 -0.04 7.75 7.62 1ikcA14 THR 5 H 0.06 0.40 -0.16 -0.55 8.28 8.03 1ikcA14 THR 5 HA 0.08 0.24 0.51 -0.75 4.39 4.47 1ikcA14 THR 5 HB 0.07 0.03 -0.29 -0.04 4.32 4.09 1ikcA14 THR 5 HG23 0.10 -0.27 0.08 -0.04 1.22 1.09 1ikcA14 THR 6 H 0.10 0.10 0.03 -0.55 8.28 7.96 1ikcA14 THR 6 HA 0.07 0.13 -0.18 -0.75 4.39 3.66 1ikcA14 THR 6 HB 0.09 0.07 0.12 -0.04 4.32 4.56 1ikcA14 THR 6 HG23 0.05 -0.01 0.01 -0.04 1.22 1.22 1ikcA14 ALA 7 H 0.07 -0.08 -0.11 -0.55 8.40 7.74 1ikcA14 ALA 7 HA 0.10 0.14 0.38 -0.75 4.34 4.20 1ikcA14 ALA 7 HB3 0.05 0.00 0.35 -0.04 1.41 1.76 1ikcA14 THR 8 H 0.06 0.15 0.09 -0.55 8.28 8.03 1ikcA14 THR 8 HA 0.03 -0.03 0.40 -0.75 4.39 4.03 1ikcA14 THR 8 HB 0.01 0.44 0.66 -0.04 4.32 5.40 1ikcA14 THR 8 HG23 0.01 -0.03 0.10 -0.04 1.22 1.25 1ikcA14 SER 9 H 0.03 0.05 0.11 -0.55 8.46 8.10 1ikcA14 SER 9 HA 0.02 0.02 0.26 -0.75 4.49 4.03 1ikcA14 SER 9 HB2 0.02 0.45 0.25 -0.04 3.95 4.63 1ikcA14 SER 9 HB3 0.02 0.03 0.22 -0.04 3.93 4.17 1ikcA14 PRO 10 HA 0.07 0.04 0.63 -0.51 4.44 4.68 1ikcA14 PRO 10 HB2 0.04 0.12 -0.00 -0.04 2.28 2.40 1ikcA14 PRO 10 HB3 0.05 -0.06 0.12 -0.04 2.02 2.09 1ikcA14 PRO 10 HG2 0.03 0.12 0.06 -0.04 2.03 2.19 1ikcA14 PRO 10 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 1ikcA14 PRO 10 HD2 0.02 0.09 0.24 -0.04 3.68 3.99 1ikcA14 PRO 10 HD3 0.03 0.06 0.13 -0.04 3.65 3.83 1ikcA14 ILE 11 H 0.03 0.06 -0.26 -0.55 8.25 7.54 1ikcA14 ILE 11 HA 0.03 0.06 0.17 -0.75 4.18 3.69 1ikcA14 ILE 11 HB 0.06 0.05 -0.76 -0.04 1.89 1.19 1ikcA14 ILE 11 HG12 0.04 0.25 -0.19 -0.04 1.49 1.54 1ikcA14 ILE 11 HG13 0.03 -0.03 -0.13 -0.04 1.21 1.04 1ikcA14 ILE 11 HG23 0.04 -0.09 0.11 -0.04 0.93 0.96 1ikcA14 ILE 11 HD13 0.04 -0.24 -1.48 -0.04 0.88 -0.85 1ikcA14 SER 12 H 0.05 0.02 0.03 -0.55 8.46 8.01 1ikcA14 SER 12 HA 0.04 0.13 0.40 -0.75 4.49 4.31 1ikcA14 SER 12 HB2 0.03 -0.07 -0.16 -0.04 3.95 3.72 1ikcA14 SER 12 HB3 0.03 -0.01 0.19 -0.04 3.93 4.10 1ikcA14 ALA 13 H 0.07 0.22 -0.03 -0.55 8.40 8.12 1ikcA14 ALA 13 HA 0.17 -0.17 0.33 -0.75 4.34 3.91 1ikcA14 ALA 13 HB3 0.23 0.05 0.12 -0.04 1.41 1.78 1ikcA14 VAL 14 H 0.06 0.11 -0.46 -0.55 8.24 7.40 1ikcA14 VAL 14 HA 0.03 0.02 0.34 -0.75 4.13 3.77 1ikcA14 VAL 14 HB 0.02 -0.07 0.16 -0.04 2.12 2.20 1ikcA14 VAL 14 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 1ikcA14 VAL 14 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 1ikcA14 THR 15 H -0.00 -0.09 0.13 -0.55 8.28 7.77 1ikcA14 THR 15 HA -0.09 0.10 0.38 -0.75 4.39 4.03 1ikcA14 THR 15 HB -0.05 0.76 1.89 -0.04 4.32 6.88 1ikcA14 THR 15 HG23 -0.08 -0.06 0.05 -0.04 1.22 1.10 1ikcA14 CYS 16 H -0.00 -0.12 0.14 -0.55 8.50 7.97 1ikcA14 CYS 16 HA -0.01 0.16 0.36 -0.75 4.58 4.34 1ikcA14 CYS 16 HB2 -0.01 0.07 -0.37 -0.04 2.97 2.63 1ikcA14 CYS 16 HB3 0.01 -0.27 -0.80 -0.04 2.97 1.87 1ikcA14 PRO 17 HA -0.02 0.07 0.41 -0.51 4.44 4.39 1ikcA14 PRO 17 HB2 -0.03 -0.01 0.13 -0.04 2.28 2.32 1ikcA14 PRO 17 HB3 -0.04 0.03 0.05 -0.04 2.02 2.02 1ikcA14 PRO 17 HG2 -0.04 0.12 -0.10 -0.04 2.03 1.98 1ikcA14 PRO 17 HG3 -0.07 -0.24 -0.06 -0.04 2.03 1.61 1ikcA14 PRO 17 HD2 -0.05 -0.05 0.10 -0.04 3.68 3.65 1ikcA14 PRO 17 HD3 -0.06 0.25 0.04 -0.04 3.65 3.84 1ikcA14 PRO 18 HA -0.01 0.18 0.56 -0.51 4.44 4.66 1ikcA14 PRO 18 HB2 -0.01 -0.05 0.20 -0.04 2.28 2.39 1ikcA14 PRO 18 HB3 -0.01 0.06 0.13 -0.04 2.02 2.16 1ikcA14 PRO 18 HG2 -0.01 -0.02 0.12 -0.04 2.03 2.07 1ikcA14 PRO 18 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1ikcA14 PRO 18 HD2 -0.02 0.02 0.16 -0.04 3.68 3.79 1ikcA14 PRO 18 HD3 -0.02 0.12 0.13 -0.04 3.65 3.85 1ikcA14 GLY 19 H -0.01 0.04 0.09 -0.55 8.43 8.00 1ikcA14 GLY 19 HA2 -0.00 -0.12 0.30 -0.51 4.01 3.68 1ikcA14 GLY 19 HA3 -0.00 0.34 0.48 -0.51 4.01 4.32 1ikcA14 GLU 20 H -0.01 0.25 -1.06 -0.55 8.60 7.24 1ikcA14 GLU 20 HA -0.00 0.02 0.29 -0.75 4.29 3.84 1ikcA14 GLU 20 HB2 -0.00 0.24 0.17 -0.04 2.09 2.46 1ikcA14 GLU 20 HB3 0.00 -0.04 0.20 -0.04 1.99 2.11 1ikcA14 GLU 20 HG2 -0.00 -0.13 -0.21 -0.04 2.34 1.95 1ikcA14 GLU 20 HG3 -0.00 -0.04 -0.06 -0.04 2.34 2.19 1ikcA14 ASN 21 H -0.01 0.23 -0.02 -0.55 8.53 8.18 1ikcA14 ASN 21 HD21 -0.01 0.50 0.32 -0.04 7.03 7.80 1ikcA14 ASN 21 HD22 0.01 -0.12 -0.01 -0.04 7.74 7.58 1ikcA14 ASN 21 HA -0.02 0.29 0.45 -0.75 4.76 4.72 1ikcA14 ASN 21 HB2 -0.00 0.20 0.41 -0.04 2.88 3.45 1ikcA14 ASN 21 HB3 -0.00 -0.18 0.15 -0.04 2.79 2.71 1ikcA14 LEU 22 H -0.02 -0.04 0.11 -0.55 8.37 7.87 1ikcA14 LEU 22 HA 0.00 -0.12 0.45 -0.75 4.35 3.92 1ikcA14 LEU 22 HB2 0.01 0.28 0.36 -0.04 1.64 2.25 1ikcA14 LEU 22 HB3 0.02 -0.15 0.02 -0.04 1.64 1.49 1ikcA14 LEU 22 HG 0.01 -0.04 0.06 -0.04 1.64 1.62 1ikcA14 LEU 22 HD13 0.00 0.06 -0.28 -0.04 0.93 0.67 1ikcA14 LEU 22 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1ikcA14 CYS 23 H 0.03 0.27 -0.16 -0.55 8.50 8.10 1ikcA14 CYS 23 HA 0.06 0.17 0.66 -0.75 4.58 4.72 1ikcA14 CYS 23 HB2 0.01 -0.20 -0.26 -0.04 2.97 2.48 1ikcA14 CYS 23 HB3 0.06 0.08 -0.34 -0.04 2.97 2.72 1ikcA14 TYR 24 H 0.23 0.04 0.06 -0.55 8.29 8.06 1ikcA14 TYR 24 HD2 0.01 -0.20 0.06 -0.04 7.15 6.98 1ikcA14 TYR 24 HE2 0.02 0.00 -0.27 -0.04 6.85 6.56 1ikcA14 TYR 24 HA 0.00 0.13 0.46 -0.75 4.56 4.39 1ikcA14 TYR 24 HB2 0.01 0.11 0.11 -0.04 3.06 3.24 1ikcA14 TYR 24 HB3 0.00 -0.15 0.18 -0.04 2.98 2.98 1ikcA14 ARG 25 H -0.10 0.21 0.10 -0.55 8.46 8.12 1ikcA14 ARG 25 HA -0.11 -0.02 0.98 -0.75 4.34 4.44 1ikcA14 ARG 25 HB2 -0.00 0.04 0.12 -0.04 1.90 2.02 1ikcA14 ARG 25 HB3 -0.05 -0.01 0.13 -0.04 1.80 1.83 1ikcA14 ARG 25 HG2 -0.04 -0.01 -0.23 -0.04 1.67 1.35 1ikcA14 ARG 25 HG3 0.02 -0.05 0.10 -0.04 1.67 1.69 1ikcA14 ARG 25 HD2 0.03 -0.04 -0.14 -0.04 3.22 3.03 1ikcA14 ARG 25 HD3 0.00 0.42 0.17 -0.04 3.22 3.76 1ikcA14 LYS 26 H -0.19 -0.04 0.25 -0.55 8.42 7.88 1ikcA14 LYS 26 HA -0.12 0.24 0.50 -0.75 4.32 4.18 1ikcA14 LYS 26 HB2 -0.53 0.06 -0.04 -0.04 1.87 1.31 1ikcA14 LYS 26 HB3 -0.23 -0.12 -0.06 -0.04 1.79 1.34 1ikcA14 LYS 26 HG2 0.03 -0.08 0.05 -0.04 1.46 1.42 1ikcA14 LYS 26 HG3 -0.04 0.25 0.33 -0.04 1.46 1.96 1ikcA14 LYS 26 HD2 -0.03 0.01 0.03 -0.04 1.69 1.65 1ikcA14 LYS 26 HD3 0.04 -0.08 -0.05 -0.04 1.68 1.56 1ikcA14 LYS 26 HE2 0.14 -0.06 -0.03 -0.04 2.99 3.00 1ikcA14 LYS 26 HE3 0.09 0.18 -0.09 -0.04 2.99 3.13 1ikcA14 MET 27 H 0.05 0.92 0.26 -0.55 8.47 9.14 1ikcA14 MET 27 HA 0.14 -0.01 0.39 -0.75 4.52 4.29 1ikcA14 MET 27 HB2 0.08 -0.12 0.46 -0.04 2.15 2.53 1ikcA14 MET 27 HB3 0.09 0.13 0.30 -0.04 2.03 2.50 1ikcA14 MET 27 HG2 0.09 -0.06 -0.24 -0.04 2.63 2.38 1ikcA14 MET 27 HG3 0.08 0.06 -0.18 -0.04 2.56 2.48 1ikcA14 MET 27 HE3 0.08 -0.02 0.07 -0.04 2.10 2.19 1ikcA14 TRP 28 H 0.14 0.21 -0.01 -0.55 7.97 7.77 1ikcA14 TRP 28 HD1 0.09 0.02 -0.07 -0.04 7.22 7.22 1ikcA14 TRP 28 HE1 0.06 0.00 -0.04 -0.04 10.20 10.18 1ikcA14 TRP 28 HE3 -0.01 -0.08 -0.23 -0.04 7.59 7.23 1ikcA14 TRP 28 HZ2 0.02 0.01 -0.03 -0.04 7.44 7.41 1ikcA14 TRP 28 HZ3 -0.01 0.00 -0.08 -0.04 7.13 7.00 1ikcA14 TRP 28 HH2 0.00 0.00 -0.04 -0.04 7.19 7.11 1ikcA14 TRP 28 HA -0.01 0.05 0.14 -0.75 4.62 4.05 1ikcA14 TRP 28 HB2 0.00 0.38 0.28 -0.04 3.23 3.85 1ikcA14 TRP 28 HB3 -0.01 -0.07 -0.20 -0.04 3.23 2.91 1ikcA14 CYS 29 H 0.22 0.17 -0.11 -0.55 8.50 8.24 1ikcA14 CYS 29 HA -0.28 0.22 0.65 -0.75 4.58 4.42 1ikcA14 CYS 29 HB2 0.34 0.10 -0.10 -0.04 2.97 3.26 1ikcA14 CYS 29 HB3 0.16 0.04 0.05 -0.04 2.97 3.18 1ikcA14 ASP 30 H -0.04 0.24 -0.18 -0.55 8.40 7.87 1ikcA14 ASP 30 HA 0.05 0.17 0.46 -0.75 4.63 4.56 1ikcA14 ASP 30 HB2 0.07 -0.25 0.02 -0.04 2.71 2.51 1ikcA14 ASP 30 HB3 0.14 0.12 0.14 -0.04 2.70 3.05 1ikcA14 ALA 31 H 0.04 -0.42 0.15 -0.55 8.40 7.62 1ikcA14 ALA 31 HA -0.05 0.13 0.55 -0.75 4.34 4.22 1ikcA14 ALA 31 HB3 -0.15 0.05 0.02 -0.04 1.41 1.29 1ikcA14 PHE 32 H 0.11 -0.23 0.16 -0.55 8.34 7.83 1ikcA14 PHE 32 HD2 0.00 -0.02 0.01 -0.04 7.28 7.23 1ikcA14 PHE 32 HE2 0.01 0.02 -0.03 -0.04 7.38 7.33 1ikcA14 PHE 32 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1ikcA14 PHE 32 HA 0.01 0.31 0.90 -0.75 4.62 5.08 1ikcA14 PHE 32 HB2 -0.02 -0.08 0.04 -0.04 3.15 3.05 1ikcA14 PHE 32 HB3 -0.01 0.07 0.06 -0.04 3.06 3.14 1ikcA14 CYS 33 H 0.03 0.01 -0.05 -0.55 8.50 7.94 1ikcA14 CYS 33 HA -0.03 0.02 0.32 -0.75 4.58 4.14 1ikcA14 CYS 33 HB2 0.02 0.09 -0.26 -0.04 2.97 2.79 1ikcA14 CYS 33 HB3 0.03 0.02 0.16 -0.04 2.97 3.14 1ikcA14 SER 34 H 0.07 -0.08 -0.62 -0.55 8.46 7.29 1ikcA14 SER 34 HA 0.03 0.20 0.71 -0.75 4.49 4.68 1ikcA14 SER 34 HB2 0.02 -0.10 -0.00 -0.04 3.95 3.83 1ikcA14 SER 34 HB3 -0.01 -0.01 0.18 -0.04 3.93 4.05 1ikcA14 SER 35 H -0.03 0.06 -0.88 -0.55 8.46 7.05 1ikcA14 SER 35 HA -0.05 0.08 0.19 -0.75 4.49 3.96 1ikcA14 SER 35 HB2 -0.03 0.19 0.35 -0.04 3.95 4.42 1ikcA14 SER 35 HB3 -0.03 -0.18 0.19 -0.04 3.93 3.88 1ikcA14 ARG 36 H -0.06 0.11 0.08 -0.55 8.46 8.04 1ikcA14 ARG 36 HA -0.07 0.06 0.28 -0.75 4.34 3.87 1ikcA14 ARG 36 HB2 -0.05 0.05 -0.09 -0.04 1.90 1.78 1ikcA14 ARG 36 HB3 -0.08 0.20 -0.17 -0.04 1.80 1.71 1ikcA14 ARG 36 HG2 -0.08 -0.59 0.06 -0.04 1.67 1.03 1ikcA14 ARG 36 HG3 -0.03 0.11 -0.01 -0.04 1.67 1.70 1ikcA14 ARG 36 HD2 -0.02 0.08 -0.02 -0.04 3.22 3.22 1ikcA14 ARG 36 HD3 -0.03 0.07 -0.03 -0.04 3.22 3.19 1ikcA14 GLY 37 H -0.14 -0.00 0.04 -0.55 8.43 7.78 1ikcA14 GLY 37 HA2 -0.37 -0.06 0.54 -0.51 4.01 3.60 1ikcA14 GLY 37 HA3 -0.71 0.20 0.77 -0.51 4.01 3.76 1ikcA14 LYS 38 H -0.18 0.02 0.21 -0.55 8.42 7.92 1ikcA14 LYS 38 HA -1.17 0.22 0.43 -0.75 4.32 3.04 1ikcA14 LYS 38 HB2 0.13 0.03 0.05 -0.04 1.87 2.04 1ikcA14 LYS 38 HB3 -0.05 -0.03 0.06 -0.04 1.79 1.74 1ikcA14 LYS 38 HG2 -0.04 -0.01 0.08 -0.04 1.46 1.45 1ikcA14 LYS 38 HG3 -0.00 0.06 0.19 -0.04 1.46 1.66 1ikcA14 LYS 38 HD2 0.19 -0.02 0.02 -0.04 1.69 1.84 1ikcA14 LYS 38 HD3 0.06 0.02 -0.07 -0.04 1.68 1.64 1ikcA14 LYS 38 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 1ikcA14 LYS 38 HE3 0.19 0.02 0.03 -0.04 2.99 3.19 1ikcA14 VAL 39 H -0.21 0.03 0.07 -0.55 8.24 7.58 1ikcA14 VAL 39 HA -0.10 0.28 0.97 -0.75 4.13 4.53 1ikcA14 VAL 39 HB -0.05 -0.17 0.24 -0.04 2.12 2.10 1ikcA14 VAL 39 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 1ikcA14 VAL 39 HG23 -0.04 0.00 -0.09 -0.04 0.95 0.78 1ikcA14 VAL 40 H -0.10 0.30 -0.07 -0.55 8.24 7.82 1ikcA14 VAL 40 HA 0.06 -0.06 0.59 -0.75 4.13 3.97 1ikcA14 VAL 40 HB 0.03 0.09 -0.06 -0.04 2.12 2.14 1ikcA14 VAL 40 HG13 0.12 -0.01 -0.24 -0.04 0.97 0.80 1ikcA14 VAL 40 HG23 0.12 -0.02 -0.36 -0.04 0.95 0.65 1ikcA14 GLU 41 H 0.07 0.40 0.30 -0.55 8.60 8.83 1ikcA14 GLU 41 HA 0.10 0.15 0.97 -0.75 4.29 4.75 1ikcA14 GLU 41 HB2 0.08 0.10 -0.01 -0.04 2.09 2.22 1ikcA14 GLU 41 HB3 0.33 -0.05 -0.06 -0.04 1.99 2.17 1ikcA14 GLU 41 HG2 0.08 -0.06 -0.34 -0.04 2.34 1.98 1ikcA14 GLU 41 HG3 0.11 -0.01 -0.11 -0.04 2.34 2.29 1ikcA14 LEU 42 H 0.04 0.37 0.35 -0.55 8.37 8.58 1ikcA14 LEU 42 HA 0.09 0.49 0.65 -0.75 4.35 4.83 1ikcA14 LEU 42 HB2 0.07 0.07 0.19 -0.04 1.64 1.93 1ikcA14 LEU 42 HB3 0.02 -0.11 0.31 -0.04 1.64 1.82 1ikcA14 LEU 42 HG 0.09 0.07 0.01 -0.04 1.64 1.78 1ikcA14 LEU 42 HD13 0.09 -0.06 -0.32 -0.04 0.93 0.60 1ikcA14 LEU 42 HD23 0.09 -0.01 0.04 -0.04 0.89 0.97 1ikcA14 GLY 43 H 0.79 -0.03 0.09 -0.55 8.43 8.73 1ikcA14 GLY 43 HA2 0.08 -0.04 0.80 -0.51 4.01 4.34 1ikcA14 GLY 43 HA3 0.04 0.04 0.14 -0.51 4.01 3.72 1ikcA14 CYS 44 H 0.46 -0.06 0.13 -0.55 8.50 8.48 1ikcA14 CYS 44 HA 0.10 -0.19 0.38 -0.75 4.58 4.12 1ikcA14 CYS 44 HB2 -0.05 0.15 0.01 -0.04 2.97 3.04 1ikcA14 CYS 44 HB3 0.02 -0.16 0.07 -0.04 2.97 2.86 1ikcA14 ALA 45 H -0.12 -0.02 0.03 -0.55 8.40 7.74 1ikcA14 ALA 45 HA -0.15 0.21 0.54 -0.75 4.34 4.18 1ikcA14 ALA 45 HB3 -0.32 0.04 -0.11 -0.04 1.41 0.98 1ikcA14 ALA 46 H -0.06 0.26 -0.01 -0.55 8.40 8.05 1ikcA14 ALA 46 HA -0.03 0.07 0.28 -0.75 4.34 3.90 1ikcA14 ALA 46 HB3 -0.02 0.02 0.21 -0.04 1.41 1.58 1ikcA14 THR 47 H 0.00 0.20 -0.13 -0.55 8.28 7.80 1ikcA14 THR 47 HA 0.01 0.30 0.73 -0.75 4.39 4.68 1ikcA14 THR 47 HB 0.01 -0.04 0.02 -0.04 4.32 4.26 1ikcA14 THR 47 HG23 0.01 0.04 0.07 -0.04 1.22 1.30 1ikcA14 CYS 48 H 0.05 -0.05 -0.23 -0.55 8.50 7.72 1ikcA14 CYS 48 HA 0.20 -0.09 0.34 -0.75 4.58 4.28 1ikcA14 CYS 48 HB2 0.08 -0.08 -0.17 -0.04 2.97 2.76 1ikcA14 CYS 48 HB3 0.05 0.22 -0.03 -0.04 2.97 3.16 1ikcA14 PRO 49 HA 0.04 0.20 0.48 -0.51 4.44 4.64 1ikcA14 PRO 49 HB2 0.04 0.02 0.08 -0.04 2.28 2.38 1ikcA14 PRO 49 HB3 0.03 0.05 0.05 -0.04 2.02 2.10 1ikcA14 PRO 49 HG2 0.13 0.02 -0.15 -0.04 2.03 1.98 1ikcA14 PRO 49 HG3 0.05 0.10 -0.03 -0.04 2.03 2.10 1ikcA14 PRO 49 HD2 0.25 0.03 0.04 -0.04 3.68 3.96 1ikcA14 PRO 49 HD3 0.05 0.01 -0.07 -0.04 3.65 3.61 1ikcA14 SER 50 H 0.08 -0.07 -0.94 -0.55 8.46 6.97 1ikcA14 SER 50 HA 0.01 0.04 0.22 -0.75 4.49 4.01 1ikcA14 SER 50 HB2 0.02 0.21 0.23 -0.04 3.95 4.37 1ikcA14 SER 50 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86 1ikcA14 LYS 51 H 0.05 0.50 -0.48 -0.55 8.42 7.94 1ikcA14 LYS 51 HA 0.05 -0.00 0.19 -0.75 4.32 3.80 1ikcA14 LYS 51 HB2 0.02 0.35 0.48 -0.04 1.87 2.68 1ikcA14 LYS 51 HB3 0.06 -0.09 0.17 -0.04 1.79 1.88 1ikcA14 LYS 51 HG2 0.17 -0.00 -0.10 -0.04 1.46 1.48 1ikcA14 LYS 51 HG3 0.17 -0.15 -0.55 -0.04 1.46 0.89 1ikcA14 LYS 51 HD2 0.20 -0.11 -0.14 -0.04 1.69 1.60 1ikcA14 LYS 51 HD3 -0.06 0.14 -0.01 -0.04 1.68 1.71 1ikcA14 LYS 51 HE2 0.10 0.01 -0.02 -0.04 2.99 3.04 1ikcA14 LYS 51 HE3 0.25 0.00 -0.06 -0.04 2.99 3.14 1ikcA14 LYS 52 H 0.03 0.11 0.10 -0.55 8.42 8.11 1ikcA14 LYS 52 HA 0.02 0.17 0.65 -0.75 4.32 4.42 1ikcA14 LYS 52 HB2 0.04 -0.05 -0.04 -0.04 1.87 1.78 1ikcA14 LYS 52 HB3 0.05 -0.03 -0.00 -0.04 1.79 1.77 1ikcA14 LYS 52 HG2 0.02 0.09 -0.03 -0.04 1.46 1.50 1ikcA14 LYS 52 HG3 0.02 -0.06 -0.37 -0.04 1.46 1.01 1ikcA14 LYS 52 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 1ikcA14 LYS 52 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1ikcA14 LYS 52 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 1ikcA14 LYS 52 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1ikcA14 PRO 53 HA 0.01 0.12 0.47 -0.51 4.44 4.53 1ikcA14 PRO 53 HB2 0.00 0.10 0.12 -0.04 2.28 2.47 1ikcA14 PRO 53 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 1ikcA14 PRO 53 HG2 0.05 -0.17 0.16 -0.04 2.03 2.03 1ikcA14 PRO 53 HG3 0.02 0.07 0.09 -0.04 2.03 2.17 1ikcA14 PRO 53 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 1ikcA14 PRO 53 HD3 0.02 0.17 0.13 -0.04 3.65 3.93 1ikcA14 TYR 54 H 0.10 0.02 0.03 -0.55 8.29 7.89 1ikcA14 TYR 54 HD2 -0.01 0.06 0.07 -0.04 7.15 7.24 1ikcA14 TYR 54 HE2 -0.03 0.08 0.12 -0.04 6.85 6.97 1ikcA14 TYR 54 HA -0.01 0.02 0.24 -0.75 4.56 4.05 1ikcA14 TYR 54 HB2 -0.01 -0.01 -0.00 -0.04 3.06 3.00 1ikcA14 TYR 54 HB3 -0.01 0.14 -0.16 -0.04 2.98 2.92 1ikcA14 GLU 55 H -2.60 0.04 0.12 -0.55 8.60 5.61 1ikcA14 GLU 55 HA -0.40 0.02 0.33 -0.75 4.29 3.48 1ikcA14 GLU 55 HB2 -0.62 0.05 0.20 -0.04 2.09 1.68 1ikcA14 GLU 55 HB3 0.03 -0.30 0.23 -0.04 1.99 1.91 1ikcA14 GLU 55 HG2 -0.18 0.06 0.01 -0.04 2.34 2.19 1ikcA14 GLU 55 HG3 0.05 0.02 -0.32 -0.04 2.34 2.05 1ikcA14 GLU 56 H 0.05 -0.00 0.11 -0.55 8.60 8.21 1ikcA14 GLU 56 HA -0.04 0.28 0.87 -0.75 4.29 4.64 1ikcA14 GLU 56 HB2 0.16 -0.22 -0.35 -0.04 2.09 1.64 1ikcA14 GLU 56 HB3 -0.04 0.12 -0.10 -0.04 1.99 1.92 1ikcA14 GLU 56 HG2 0.15 -0.10 -0.42 -0.04 2.34 1.93 1ikcA14 GLU 56 HG3 0.16 -0.05 -0.16 -0.04 2.34 2.25 1ikcA14 VAL 57 H -0.06 0.35 0.24 -0.55 8.24 8.22 1ikcA14 VAL 57 HA -0.09 0.04 0.72 -0.75 4.13 4.05 1ikcA14 VAL 57 HB -0.04 -0.05 0.04 -0.04 2.12 2.03 1ikcA14 VAL 57 HG13 -0.07 0.02 0.21 -0.04 0.97 1.09 1ikcA14 VAL 57 HG23 -0.00 0.12 -0.07 -0.04 0.95 0.95 1ikcA14 THR 58 H -0.11 0.54 0.39 -0.55 8.28 8.55 1ikcA14 THR 58 HA -0.05 0.06 0.33 -0.75 4.39 3.97 1ikcA14 THR 58 HB -0.07 0.30 0.45 -0.04 4.32 4.96 1ikcA14 THR 58 HG23 -0.07 -0.01 -0.23 -0.04 1.22 0.87 1ikcA14 CYS 59 H -0.04 0.19 0.03 -0.55 8.50 8.13 1ikcA14 CYS 59 HA -0.01 -0.10 0.67 -0.75 4.58 4.40 1ikcA14 CYS 59 HB2 -0.01 -0.03 -0.07 -0.04 2.97 2.82 1ikcA14 CYS 59 HB3 0.00 0.09 -0.00 -0.04 2.97 3.02 1ikcA14 CYS 60 H 0.00 0.17 0.06 -0.55 8.50 8.19 1ikcA14 CYS 60 HA -0.00 0.26 0.81 -0.75 4.58 4.90 1ikcA14 CYS 60 HB2 0.00 0.05 -0.06 -0.04 2.97 2.91 1ikcA14 CYS 60 HB3 0.00 -0.20 0.11 -0.04 2.97 2.84 1ikcA14 SER 61 H 0.00 0.08 0.09 -0.55 8.46 8.09 1ikcA14 SER 61 HA -0.00 -0.11 0.42 -0.75 4.49 4.04 1ikcA14 SER 61 HB2 0.00 0.09 0.15 -0.04 3.95 4.15 1ikcA14 SER 61 HB3 0.01 0.27 0.19 -0.04 3.93 4.36 1ikcA14 THR 62 H 0.01 0.01 0.08 -0.55 8.28 7.83 1ikcA14 THR 62 HA 0.01 0.30 0.93 -0.75 4.39 4.88 1ikcA14 THR 62 HB 0.01 -0.00 0.13 -0.04 4.32 4.42 1ikcA14 THR 62 HG23 0.01 0.01 0.13 -0.04 1.22 1.34 1ikcA14 ASP 63 H 0.01 0.07 -0.10 -0.55 8.40 7.83 1ikcA14 ASP 63 HA 0.06 0.13 0.29 -0.75 4.63 4.36 1ikcA14 ASP 63 HB2 0.06 0.06 -0.02 -0.04 2.71 2.77 1ikcA14 ASP 63 HB3 0.08 0.01 0.12 -0.04 2.70 2.87 1ikcA14 LYS 64 H 0.03 0.18 -0.27 -0.55 8.42 7.80 1ikcA14 LYS 64 HA -0.00 -0.10 -0.07 -0.75 4.32 3.39 1ikcA14 LYS 64 HB2 0.16 0.58 0.41 -0.04 1.87 2.98 1ikcA14 LYS 64 HB3 0.07 0.05 -0.11 -0.04 1.79 1.76 1ikcA14 LYS 64 HG2 0.05 -0.27 0.03 -0.04 1.46 1.23 1ikcA14 LYS 64 HG3 0.06 -0.49 0.05 -0.04 1.46 1.04 1ikcA14 LYS 64 HD2 0.16 0.20 -0.04 -0.04 1.69 1.98 1ikcA14 LYS 64 HD3 0.09 0.05 -0.06 -0.04 1.68 1.72 1ikcA14 LYS 64 HE2 0.06 -0.10 -0.09 -0.04 2.99 2.82 1ikcA14 LYS 64 HE3 0.08 -0.09 -0.38 -0.04 2.99 2.56 1ikcA14 CYS 65 H 0.03 0.03 -0.04 -0.55 8.50 7.97 1ikcA14 CYS 65 HA 0.02 0.09 0.19 -0.75 4.58 4.12 1ikcA14 CYS 65 HB2 0.01 0.38 0.73 -0.04 2.97 4.04 1ikcA14 CYS 65 HB3 0.00 -0.13 0.01 -0.04 2.97 2.81 1ikcA14 ASN 66 H 0.04 0.03 0.05 -0.55 8.53 8.11 1ikcA14 ASN 66 HD21 0.08 0.01 -0.11 -0.04 7.03 6.97 1ikcA14 ASN 66 HD22 0.06 0.13 -0.48 -0.04 7.74 7.40 1ikcA14 ASN 66 HA 0.04 0.14 0.15 -0.75 4.76 4.34 1ikcA14 ASN 66 HB2 0.06 -0.00 0.18 -0.04 2.88 3.07 1ikcA14 ASN 66 HB3 0.03 0.13 -0.06 -0.04 2.79 2.85 1ikcA14 PRO 67 HA 0.09 0.10 0.26 -0.51 4.44 4.37 1ikcA14 PRO 67 HB2 0.05 -0.05 0.13 -0.04 2.28 2.37 1ikcA14 PRO 67 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 1ikcA14 PRO 67 HG2 0.05 0.08 -0.02 -0.04 2.03 2.10 1ikcA14 PRO 67 HG3 0.03 0.06 0.00 -0.04 2.03 2.09 1ikcA14 PRO 67 HD2 0.04 0.18 -0.13 -0.04 3.68 3.73 1ikcA14 PRO 67 HD3 0.04 -0.12 0.08 -0.04 3.65 3.60 1ikcA14 HIS 68 H 0.05 0.15 0.00 -0.55 8.41 8.06 1ikcA14 HIS 68 HA 0.16 0.02 0.15 -0.75 4.63 4.21 1ikcA14 HIS 68 HB2 0.10 0.31 0.59 -0.04 3.26 4.22 1ikcA14 HIS 68 HB3 0.06 -0.06 0.12 -0.04 3.20 3.28 1ikcA14 HIS 68 HD2 0.06 -0.05 -0.06 -0.04 6.97 6.88 1ikcA14 HIS 68 HE1 -0.00 -0.21 0.19 -0.04 7.75 7.67 1ikcA14 PRO 69 HA -0.11 0.11 0.45 -0.51 4.44 4.38 1ikcA14 PRO 69 HB2 -0.01 -0.04 0.14 -0.04 2.28 2.33 1ikcA14 PRO 69 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1ikcA14 PRO 69 HG2 0.07 0.13 -0.06 -0.04 2.03 2.13 1ikcA14 PRO 69 HG3 0.22 0.03 0.02 -0.04 2.03 2.26 1ikcA14 PRO 69 HD2 0.27 0.16 0.11 -0.04 3.68 4.18 1ikcA14 PRO 69 HD3 0.18 0.07 0.06 -0.04 3.65 3.93 1ikcA14 LYS 70 H -0.06 0.09 0.08 -0.55 8.42 7.97 1ikcA14 LYS 70 HA -0.03 -0.01 0.38 -0.75 4.32 3.91 1ikcA14 LYS 70 HB2 -0.01 -0.04 -0.08 -0.04 1.87 1.71 1ikcA14 LYS 70 HB3 0.03 0.04 -0.00 -0.04 1.79 1.82 1ikcA14 LYS 70 HG2 0.02 0.29 -0.03 -0.04 1.46 1.70 1ikcA14 LYS 70 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 1ikcA14 LYS 70 HD2 -0.00 -0.09 -0.05 -0.04 1.69 1.50 1ikcA14 LYS 70 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.58 1ikcA14 LYS 70 HE2 0.01 0.12 -0.00 -0.04 2.99 3.08 1ikcA14 LYS 70 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1ikcA14 GLN 71 H 0.06 0.07 0.31 -0.55 8.47 8.37 1ikcA14 GLN 71 HE21 0.22 -0.01 0.06 -0.04 6.97 7.20 1ikcA14 GLN 71 HE22 0.14 -0.11 0.10 -0.04 7.69 7.79 1ikcA14 GLN 71 HA 0.17 -0.00 0.28 -0.75 4.36 4.05 1ikcA14 GLN 71 HB2 -0.03 0.18 -0.06 -0.04 2.15 2.19 1ikcA14 GLN 71 HB3 0.03 -0.18 0.21 -0.04 2.02 2.04 1ikcA14 GLN 71 HG2 -0.39 0.35 -0.26 -0.04 2.40 2.06 1ikcA14 GLN 71 HG3 -0.07 -0.01 -0.05 -0.04 2.39 2.22 1ikcA14 ARG 72 H 0.04 0.24 0.18 -0.55 8.46 8.36 1ikcA14 ARG 72 HA 0.02 0.21 0.42 -0.75 4.34 4.23 1ikcA14 ARG 72 HB2 0.02 -0.04 0.01 -0.04 1.90 1.84 1ikcA14 ARG 72 HB3 0.02 0.06 0.06 -0.04 1.80 1.90 1ikcA14 ARG 72 HG2 0.04 0.01 0.10 -0.04 1.67 1.78 1ikcA14 ARG 72 HG3 0.02 -0.12 0.09 -0.04 1.67 1.63 1ikcA14 ARG 72 HD2 0.01 -0.11 -0.01 -0.04 3.22 3.07 1ikcA14 ARG 72 HD3 0.02 0.00 -0.00 -0.04 3.22 3.20 1ikcA14 PRO 73 HA 0.01 0.15 0.48 -0.51 4.44 4.57 1ikcA14 PRO 73 HB2 0.00 0.02 0.20 -0.04 2.28 2.46 1ikcA14 PRO 73 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 1ikcA14 PRO 73 HG2 0.00 0.01 -0.00 -0.04 2.03 2.00 1ikcA14 PRO 73 HG3 0.00 0.04 0.03 -0.04 2.03 2.06 1ikcA14 PRO 73 HD2 0.01 0.08 0.08 -0.04 3.68 3.81 1ikcA14 PRO 73 HD3 0.01 0.21 -0.02 -0.04 3.65 3.79 1ikcA14 GLY 74 H 0.01 0.53 -0.66 -0.55 8.43 7.77 1ikcA14 GLY 74 HA2 0.01 0.08 0.17 -0.51 4.01 3.76 1ikcA14 GLY 74 HA3 0.01 0.12 0.25 -0.51 4.01 3.88