============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 13 0.840 -3.174 0.743 -1.792 -99.200 -91.000 PHE 18 1.000 -13.981 -4.075 -7.270 -99.200 -91.000 HIS 34 0.900 0.747 9.102 -0.799 -99.200 -91.000 HIS 44 0.900 5.672 -0.344 4.302 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nblA8 LYS 1 HA -0.15 -0.09 0.23 -0.75 4.32 3.56 1nblA8 LYS 1 HB2 -0.09 -0.02 0.06 -0.04 1.87 1.78 1nblA8 LYS 1 HB3 -0.17 0.18 0.05 -0.04 1.79 1.82 1nblA8 LYS 1 HG2 -0.08 -0.01 0.04 -0.04 1.46 1.36 1nblA8 LYS 1 HG3 -0.07 0.03 -0.04 -0.04 1.46 1.34 1nblA8 LYS 1 HD2 -0.14 -0.04 -0.36 -0.04 1.69 1.11 1nblA8 LYS 1 HD3 -0.10 0.06 -0.12 -0.04 1.68 1.47 1nblA8 LYS 1 HE2 -0.06 0.10 -0.26 -0.04 2.99 2.73 1nblA8 LYS 1 HE3 -0.06 -0.08 -0.34 -0.04 2.99 2.47 1nblA8 SER 2 H -0.17 0.22 0.13 -0.55 8.46 8.09 1nblA8 SER 2 HA -0.22 0.02 0.75 -0.75 4.49 4.28 1nblA8 SER 2 HB2 -0.21 0.10 0.07 -0.04 3.95 3.87 1nblA8 SER 2 HB3 -0.03 0.03 -0.10 -0.04 3.93 3.79 1nblA8 CYS 3 H -0.19 0.19 0.08 -0.55 8.50 8.03 1nblA8 CYS 3 HA -0.13 0.21 0.77 -0.75 4.58 4.67 1nblA8 CYS 3 HB2 -0.09 -0.08 -0.02 -0.04 2.97 2.73 1nblA8 CYS 3 HB3 -0.01 0.33 -0.06 -0.04 2.97 3.19 1nblA8 CYS 4 H -0.06 0.53 0.03 -0.55 8.50 8.46 1nblA8 CYS 4 HA 0.10 0.20 0.70 -0.75 4.58 4.82 1nblA8 CYS 4 HB2 -0.04 0.13 0.02 -0.04 2.97 3.03 1nblA8 CYS 4 HB3 0.01 -0.16 -0.06 -0.04 2.97 2.72 1nblA8 ARG 5 H 0.10 0.34 0.12 -0.55 8.46 8.46 1nblA8 ARG 5 HA -0.15 0.17 0.51 -0.75 4.34 4.11 1nblA8 ARG 5 HB2 -0.06 -0.08 -0.05 -0.04 1.90 1.67 1nblA8 ARG 5 HB3 -0.18 0.12 0.19 -0.04 1.80 1.89 1nblA8 ARG 5 HG2 0.02 -0.06 0.13 -0.04 1.67 1.72 1nblA8 ARG 5 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.61 1nblA8 ARG 5 HD2 -0.11 -0.00 0.15 -0.04 3.22 3.22 1nblA8 ARG 5 HD3 0.06 0.13 0.14 -0.04 3.22 3.51 1nblA8 ASN 6 H 0.00 0.18 -0.23 -0.55 8.53 7.93 1nblA8 ASN 6 HA -0.01 0.20 0.35 -0.75 4.76 4.55 1nblA8 ASN 6 HB2 -0.01 -0.10 0.21 -0.04 2.88 2.95 1nblA8 ASN 6 HB3 -0.02 0.35 0.05 -0.04 2.79 3.12 1nblA8 ASN 6 HD21 -0.01 0.07 0.01 -0.04 7.03 7.07 1nblA8 ASN 6 HD22 -0.00 0.08 -0.03 -0.04 7.74 7.75 1nblA8 THR 7 H -0.00 0.30 0.17 -0.55 8.28 8.19 1nblA8 THR 7 HA 0.01 0.14 0.50 -0.75 4.39 4.29 1nblA8 THR 7 HB 0.00 0.02 0.13 -0.04 4.32 4.43 1nblA8 THR 7 HG23 0.01 0.03 0.00 -0.04 1.22 1.22 1nblA8 LEU 8 H 0.01 0.03 -0.22 -0.55 8.37 7.64 1nblA8 LEU 8 HA 0.01 0.15 0.52 -0.75 4.35 4.28 1nblA8 LEU 8 HB2 0.01 -0.02 0.10 -0.04 1.64 1.68 1nblA8 LEU 8 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 1nblA8 LEU 8 HG 0.01 0.02 0.04 -0.04 1.64 1.66 1nblA8 LEU 8 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1nblA8 LEU 8 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 1nblA8 ALA 9 H 0.02 -0.06 -0.41 -0.55 8.40 7.40 1nblA8 ALA 9 HA 0.05 0.14 0.47 -0.75 4.34 4.24 1nblA8 ALA 9 HB3 0.04 0.04 0.12 -0.04 1.41 1.56 1nblA8 ARG 10 H 0.03 0.57 0.01 -0.55 8.46 8.51 1nblA8 ARG 10 HA 0.06 0.08 0.50 -0.75 4.34 4.23 1nblA8 ARG 10 HB2 -0.01 0.10 0.11 -0.04 1.90 2.06 1nblA8 ARG 10 HB3 0.02 -0.09 0.23 -0.04 1.80 1.92 1nblA8 ARG 10 HG2 0.01 -0.04 0.03 -0.04 1.67 1.62 1nblA8 ARG 10 HG3 0.04 0.05 -0.13 -0.04 1.67 1.58 1nblA8 ARG 10 HD2 0.03 0.01 0.00 -0.04 3.22 3.22 1nblA8 ARG 10 HD3 0.09 -0.08 0.07 -0.04 3.22 3.25 1nblA8 ASN 11 H 0.05 0.13 -0.62 -0.55 8.53 7.55 1nblA8 ASN 11 HA 0.05 0.06 0.52 -0.75 4.76 4.64 1nblA8 ASN 11 HB2 0.02 0.06 0.27 -0.04 2.88 3.19 1nblA8 ASN 11 HB3 0.02 -0.02 0.05 -0.04 2.79 2.80 1nblA8 ASN 11 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 1nblA8 ASN 11 HD22 0.01 -0.05 -0.04 -0.04 7.74 7.62 1nblA8 CYS 12 H 0.05 0.61 0.03 -0.55 8.50 8.64 1nblA8 CYS 12 HA 0.04 0.02 0.48 -0.75 4.58 4.36 1nblA8 CYS 12 HB2 0.04 0.00 0.13 -0.04 2.97 3.10 1nblA8 CYS 12 HB3 0.07 0.10 0.21 -0.04 2.97 3.31 1nblA8 TYR 13 H 0.18 0.54 -0.33 -0.55 8.29 8.13 1nblA8 TYR 13 HA 0.03 0.00 0.50 -0.75 4.56 4.34 1nblA8 TYR 13 HB2 0.03 0.08 0.03 -0.04 3.06 3.15 1nblA8 TYR 13 HB3 0.03 0.02 0.20 -0.04 2.98 3.19 1nblA8 TYR 13 HD2 0.03 0.01 -0.26 -0.04 7.15 6.88 1nblA8 TYR 13 HE2 0.02 0.03 -0.07 -0.04 6.85 6.79 1nblA8 ASN 14 H 0.20 0.63 -0.10 -0.55 8.53 8.70 1nblA8 ASN 14 HA 0.06 0.03 0.46 -0.75 4.76 4.56 1nblA8 ASN 14 HB2 0.09 0.09 0.17 -0.04 2.88 3.19 1nblA8 ASN 14 HB3 0.09 -0.05 0.06 -0.04 2.79 2.86 1nblA8 ASN 14 HD21 0.07 -0.05 -0.05 -0.04 7.03 6.96 1nblA8 ASN 14 HD22 0.08 -0.08 -0.04 -0.04 7.74 7.67 1nblA8 ALA 15 H 0.05 0.39 -0.42 -0.55 8.40 7.88 1nblA8 ALA 15 HA 0.06 0.04 0.59 -0.75 4.34 4.29 1nblA8 ALA 15 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1nblA8 CYS 16 H -0.01 0.52 -0.02 -0.55 8.50 8.44 1nblA8 CYS 16 HA 0.01 -0.07 0.57 -0.75 4.58 4.34 1nblA8 CYS 16 HB2 -0.00 -0.06 0.09 -0.04 2.97 2.96 1nblA8 CYS 16 HB3 -0.06 0.07 0.23 -0.04 2.97 3.17 1nblA8 ARG 17 H -0.11 0.28 -0.38 -0.55 8.46 7.70 1nblA8 ARG 17 HA -0.12 0.10 0.43 -0.75 4.34 4.00 1nblA8 ARG 17 HB2 -0.12 0.04 0.15 -0.04 1.90 1.93 1nblA8 ARG 17 HB3 -0.10 -0.06 0.03 -0.04 1.80 1.63 1nblA8 ARG 17 HG2 -0.72 0.02 -0.02 -0.04 1.67 0.91 1nblA8 ARG 17 HG3 -0.62 -0.08 -0.09 -0.04 1.67 0.84 1nblA8 ARG 17 HD2 -0.32 -0.07 -0.04 -0.04 3.22 2.75 1nblA8 ARG 17 HD3 -0.12 -0.01 -0.01 -0.04 3.22 3.04 1nblA8 PHE 18 H 0.13 0.06 -0.45 -0.55 8.34 7.53 1nblA8 PHE 18 HA -0.03 -0.01 0.62 -0.75 4.62 4.45 1nblA8 PHE 18 HB2 -0.02 0.05 0.25 -0.04 3.15 3.39 1nblA8 PHE 18 HB3 -0.02 0.07 0.19 -0.04 3.06 3.25 1nblA8 PHE 18 HD2 -0.01 0.01 -0.09 -0.04 7.28 7.15 1nblA8 PHE 18 HE2 -0.00 -0.04 -0.01 -0.04 7.38 7.28 1nblA8 PHE 18 HZ -0.00 -0.04 -0.00 -0.04 7.32 7.23 1nblA8 THR 19 H 0.17 0.53 0.01 -0.55 8.28 8.43 1nblA8 THR 19 HA 0.11 -0.01 0.35 -0.75 4.39 4.09 1nblA8 THR 19 HB 0.05 -0.16 0.16 -0.04 4.32 4.33 1nblA8 THR 19 HG23 0.09 -0.02 0.02 -0.04 1.22 1.27 1nblA8 GLY 20 H 0.02 0.06 0.10 -0.55 8.43 8.07 1nblA8 GLY 20 HA2 -0.02 0.17 0.52 -0.51 4.01 4.17 1nblA8 GLY 20 HA3 -0.01 -0.04 0.36 -0.51 4.01 3.82 1nblA8 GLY 21 H -0.01 0.44 -0.87 -0.55 8.43 7.45 1nblA8 GLY 21 HA2 -0.01 -0.02 0.69 -0.51 4.01 4.16 1nblA8 GLY 21 HA3 -0.01 -0.00 0.23 -0.51 4.01 3.71 1nblA8 SER 22 H -0.02 0.08 0.05 -0.55 8.46 8.03 1nblA8 SER 22 HA -0.04 0.20 0.37 -0.75 4.49 4.27 1nblA8 SER 22 HB2 -0.01 -0.12 0.05 -0.04 3.95 3.83 1nblA8 SER 22 HB3 -0.02 -0.03 0.13 -0.04 3.93 3.97 1nblA8 GLN 23 H -0.02 0.13 0.12 -0.55 8.47 8.16 1nblA8 GLN 23 HA -0.09 0.13 0.25 -0.75 4.36 3.90 1nblA8 GLN 23 HB2 0.00 0.05 0.11 -0.04 2.15 2.27 1nblA8 GLN 23 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1nblA8 GLN 23 HG2 0.18 -0.01 -0.13 -0.04 2.40 2.40 1nblA8 GLN 23 HG3 0.12 0.01 0.02 -0.04 2.39 2.50 1nblA8 GLN 23 HE21 0.09 -0.03 -0.07 -0.04 6.97 6.91 1nblA8 GLN 23 HE22 0.14 0.04 -0.04 -0.04 7.69 7.79 1nblA8 PRO 24 HA 0.05 0.15 0.47 -0.51 4.44 4.60 1nblA8 PRO 24 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 1nblA8 PRO 24 HB3 0.01 0.09 -0.03 -0.04 2.02 2.05 1nblA8 PRO 24 HG2 -0.00 0.07 0.01 -0.04 2.03 2.07 1nblA8 PRO 24 HG3 0.01 0.10 0.01 -0.04 2.03 2.10 1nblA8 PRO 24 HD2 -0.00 -0.03 -0.06 -0.04 3.68 3.54 1nblA8 PRO 24 HD3 0.01 0.15 0.11 -0.04 3.65 3.87 1nblA8 THR 25 H 0.01 0.09 -0.35 -0.55 8.28 7.48 1nblA8 THR 25 HA 0.02 0.04 0.33 -0.75 4.39 4.03 1nblA8 THR 25 HB -0.01 0.13 -0.01 -0.04 4.32 4.39 1nblA8 THR 25 HG23 0.00 0.02 -0.07 -0.04 1.22 1.13 1nblA8 CYS 26 H -0.01 0.48 -0.53 -0.55 8.50 7.89 1nblA8 CYS 26 HA 0.02 0.01 0.59 -0.75 4.58 4.45 1nblA8 CYS 26 HB2 -0.24 0.10 0.09 -0.04 2.97 2.88 1nblA8 CYS 26 HB3 -0.26 -0.07 0.09 -0.04 2.97 2.68 1nblA8 GLY 27 H 0.16 0.60 -0.03 -0.55 8.43 8.61 1nblA8 GLY 27 HA2 0.18 -0.16 0.25 -0.51 4.01 3.77 1nblA8 GLY 27 HA3 0.14 0.10 0.15 -0.51 4.01 3.89 1nblA8 ILE 28 H 0.07 0.31 -0.68 -0.55 8.25 7.40 1nblA8 ILE 28 HA 0.05 0.19 0.89 -0.75 4.18 4.55 1nblA8 ILE 28 HB 0.03 -0.01 0.10 -0.04 1.89 1.97 1nblA8 ILE 28 HG12 0.03 -0.01 -0.07 -0.04 1.49 1.40 1nblA8 ILE 28 HG13 0.04 0.08 -0.21 -0.04 1.21 1.08 1nblA8 ILE 28 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1nblA8 ILE 28 HD13 0.02 -0.05 -0.25 -0.04 0.88 0.56 1nblA8 LEU 29 H 0.05 0.63 0.13 -0.55 8.37 8.63 1nblA8 LEU 29 HA 0.03 0.05 0.38 -0.75 4.35 4.05 1nblA8 LEU 29 HB2 0.03 0.05 0.20 -0.04 1.64 1.89 1nblA8 LEU 29 HB3 0.03 -0.05 0.07 -0.04 1.64 1.65 1nblA8 LEU 29 HG 0.02 0.10 0.19 -0.04 1.64 1.91 1nblA8 LEU 29 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1nblA8 LEU 29 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1nblA8 CYS 30 H 0.08 0.42 0.03 -0.55 8.50 8.47 1nblA8 CYS 30 HA 0.06 0.04 0.60 -0.75 4.58 4.53 1nblA8 CYS 30 HB2 0.18 0.09 -0.06 -0.04 2.97 3.14 1nblA8 CYS 30 HB3 0.12 0.01 0.16 -0.04 2.97 3.21 1nblA8 ASP 31 H 0.07 0.16 -1.09 -0.55 8.40 7.00 1nblA8 ASP 31 HA 0.08 0.20 0.29 -0.75 4.63 4.44 1nblA8 ASP 31 HB2 0.07 -0.00 -0.16 -0.04 2.71 2.58 1nblA8 ASP 31 HB3 0.09 -0.06 0.18 -0.04 2.70 2.87 1nblA8 CYS 32 H 0.10 -0.03 -0.29 -0.55 8.50 7.74 1nblA8 CYS 32 HA 0.07 0.07 0.71 -0.75 4.58 4.68 1nblA8 CYS 32 HB2 0.02 -0.05 -0.12 -0.04 2.97 2.78 1nblA8 CYS 32 HB3 -0.21 0.02 -0.16 -0.04 2.97 2.58 1nblA8 ILE 33 H -0.20 0.37 0.29 -0.55 8.25 8.15 1nblA8 ILE 33 HA -0.08 0.18 0.71 -0.75 4.18 4.24 1nblA8 ILE 33 HB -0.18 -0.10 0.08 -0.04 1.89 1.66 1nblA8 ILE 33 HG12 -0.68 0.22 0.01 -0.04 1.49 1.00 1nblA8 ILE 33 HG13 -0.23 -0.18 -0.11 -0.04 1.21 0.65 1nblA8 ILE 33 HG23 -0.47 0.03 -0.19 -0.04 0.93 0.26 1nblA8 ILE 33 HD13 -0.29 -0.01 -0.12 -0.04 0.88 0.43 1nblA8 HIS 34 H 0.01 0.22 0.09 -0.55 8.41 8.18 1nblA8 HIS 34 HA -0.05 0.20 0.85 -0.75 4.63 4.87 1nblA8 HIS 34 HB2 0.00 -0.03 -0.05 -0.04 3.26 3.15 1nblA8 HIS 34 HB3 -0.02 -0.08 0.12 -0.04 3.20 3.19 1nblA8 HIS 34 HD2 -0.01 -0.15 -0.37 -0.04 6.97 6.39 1nblA8 HIS 34 HE1 0.02 -0.06 -0.04 -0.04 7.75 7.61 1nblA8 VAL 35 H -0.26 0.51 0.08 -0.55 8.24 8.02 1nblA8 VAL 35 HA -0.01 0.09 0.83 -0.75 4.13 4.29 1nblA8 VAL 35 HB -0.04 -0.14 0.02 -0.04 2.12 1.92 1nblA8 VAL 35 HG13 -0.06 0.01 -0.10 -0.04 0.97 0.78 1nblA8 VAL 35 HG23 -0.09 0.04 -0.30 -0.04 0.95 0.56 1nblA8 THR 36 H 0.01 0.13 0.03 -0.55 8.28 7.90 1nblA8 THR 36 HA -0.01 0.24 0.30 -0.75 4.39 4.16 1nblA8 THR 36 HB 0.02 0.01 0.17 -0.04 4.32 4.48 1nblA8 THR 36 HG23 0.08 0.02 -0.03 -0.04 1.22 1.25 1nblA8 THR 37 H -0.03 0.09 -0.35 -0.55 8.28 7.44 1nblA8 THR 37 HA -0.01 0.11 0.53 -0.75 4.39 4.27 1nblA8 THR 37 HB -0.02 0.15 -0.09 -0.04 4.32 4.32 1nblA8 THR 37 HG23 -0.01 -0.03 0.12 -0.04 1.22 1.27 1nblA8 THR 38 H -0.01 0.06 0.11 -0.55 8.28 7.89 1nblA8 THR 38 HA -0.01 0.10 0.52 -0.75 4.39 4.25 1nblA8 THR 38 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 1nblA8 THR 38 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 1nblA8 THR 39 H -0.01 0.26 -0.00 -0.55 8.28 7.98 1nblA8 THR 39 HA -0.03 0.13 0.36 -0.75 4.39 4.10 1nblA8 THR 39 HB -0.01 0.08 -0.19 -0.04 4.32 4.16 1nblA8 THR 39 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 1nblA8 CYS 40 H -0.03 0.13 0.04 -0.55 8.50 8.09 1nblA8 CYS 40 HA -0.03 0.00 0.31 -0.75 4.58 4.11 1nblA8 CYS 40 HB2 -0.02 -0.00 0.16 -0.04 2.97 3.07 1nblA8 CYS 40 HB3 -0.01 0.27 -0.02 -0.04 2.97 3.17 1nblA8 PRO 41 HA 0.01 0.08 0.22 -0.51 4.44 4.25 1nblA8 PRO 41 HB2 0.04 -0.18 0.09 -0.04 2.28 2.18 1nblA8 PRO 41 HB3 0.02 0.08 0.12 -0.04 2.02 2.19 1nblA8 PRO 41 HG2 0.11 -0.10 -0.06 -0.04 2.03 1.94 1nblA8 PRO 41 HG3 0.03 0.06 0.01 -0.04 2.03 2.09 1nblA8 PRO 41 HD2 0.01 0.18 0.15 -0.04 3.68 3.97 1nblA8 PRO 41 HD3 -0.01 0.16 0.20 -0.04 3.65 3.96 1nblA8 SER 42 H 0.01 0.12 0.12 -0.55 8.46 8.16 1nblA8 SER 42 HA -0.01 0.12 0.45 -0.75 4.49 4.30 1nblA8 SER 42 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 1nblA8 SER 42 HB3 -0.01 0.05 0.00 -0.04 3.93 3.94 1nblA8 SER 43 H 0.04 -0.02 -0.28 -0.55 8.46 7.65 1nblA8 SER 43 HA -0.06 0.09 0.40 -0.75 4.49 4.17 1nblA8 SER 43 HB2 0.19 -0.03 -0.03 -0.04 3.95 4.04 1nblA8 SER 43 HB3 0.12 0.07 -0.01 -0.04 3.93 4.07 1nblA8 HIS 44 H 0.07 0.03 -0.76 -0.55 8.41 7.21 1nblA8 HIS 44 HA -0.02 0.12 0.35 -0.75 4.63 4.32 1nblA8 HIS 44 HB2 -0.04 -0.11 -0.15 -0.04 3.26 2.92 1nblA8 HIS 44 HB3 -0.05 -0.07 -0.68 -0.04 3.20 2.35 1nblA8 HIS 44 HD2 -0.03 -0.17 0.05 -0.04 6.97 6.77 1nblA8 HIS 44 HE1 -0.00 -0.06 -0.09 -0.04 7.75 7.56 1nblA8 PRO 45 HA 0.00 0.24 0.21 -0.51 4.44 4.38 1nblA8 PRO 45 HB2 -0.01 -0.08 -0.06 -0.04 2.28 2.08 1nblA8 PRO 45 HB3 -0.01 0.03 0.05 -0.04 2.02 2.04 1nblA8 PRO 45 HG2 -0.02 -0.10 -0.03 -0.04 2.03 1.84 1nblA8 PRO 45 HG3 -0.03 0.01 0.08 -0.04 2.03 2.04 1nblA8 PRO 45 HD2 -0.06 0.11 0.18 -0.04 3.68 3.87 1nblA8 PRO 45 HD3 -0.05 0.22 -0.15 -0.04 3.65 3.63 1nblA8 SER 46 H -0.00 0.56 -0.28 -0.55 8.46 8.19 1nblA8 SER 46 HA -0.01 0.16 0.19 -0.75 4.49 4.07 1nblA8 SER 46 HB2 -0.01 -0.11 -0.32 -0.04 3.95 3.47 1nblA8 SER 46 HB3 -0.01 0.00 -0.40 -0.04 3.93 3.48