============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 2 0.900 24.974 26.089 34.454 -99.200 -91.000 TYR 3 0.840 27.501 19.616 38.430 -99.200 -91.000 TYR 14 0.840 18.291 34.981 33.743 -99.200 -91.000 PHE 20 1.000 6.053 19.836 23.290 -99.200 -91.000 TYR 28 0.840 22.097 30.861 34.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlhB1 ASP 1 HA -0.01 -0.06 0.18 -0.75 4.63 3.99 2nlhB1 ASP 1 HB2 0.06 -0.12 0.15 -0.04 2.71 2.77 2nlhB1 ASP 1 HB3 0.03 0.09 0.09 -0.04 2.70 2.87 2nlhB1 HIS 2 H 0.10 0.00 0.18 -0.55 8.41 8.14 2nlhB1 HIS 2 HA -0.15 0.11 0.48 -0.75 4.63 4.32 2nlhB1 HIS 2 HB2 -0.04 -0.07 0.17 -0.04 3.26 3.28 2nlhB1 HIS 2 HB3 0.10 -0.03 0.16 -0.04 3.20 3.38 2nlhB1 HIS 2 HD2 -0.02 -0.02 0.03 -0.04 6.97 6.93 2nlhB1 HIS 2 HE1 0.08 0.04 -0.04 -0.04 7.75 7.79 2nlhB1 TYR 3 H 0.21 0.06 -0.12 -0.55 8.29 7.89 2nlhB1 TYR 3 HA -0.15 0.10 0.38 -0.75 4.56 4.13 2nlhB1 TYR 3 HB2 0.04 -0.01 0.09 -0.04 3.06 3.14 2nlhB1 TYR 3 HB3 -0.00 -0.02 0.07 -0.04 2.98 2.99 2nlhB1 TYR 3 HD2 -0.00 -0.00 -0.14 -0.04 7.15 6.96 2nlhB1 TYR 3 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 2nlhB1 ASN 4 H 0.13 0.09 -0.20 -0.55 8.53 8.00 2nlhB1 ASN 4 HA 0.00 0.05 0.42 -0.75 4.76 4.49 2nlhB1 ASN 4 HB2 0.03 0.17 0.10 -0.04 2.88 3.14 2nlhB1 ASN 4 HB3 0.01 0.05 -0.02 -0.04 2.79 2.79 2nlhB1 ASN 4 HD21 0.05 -0.03 0.01 -0.04 7.03 7.02 2nlhB1 ASN 4 HD22 0.03 0.08 0.03 -0.04 7.74 7.84 2nlhB1 CYS 5 H -0.07 0.53 -0.23 -0.55 8.50 8.18 2nlhB1 CYS 5 HA -0.07 0.08 0.27 -0.75 4.58 4.10 2nlhB1 CYS 5 HB2 -0.09 0.15 -0.06 -0.04 2.97 2.92 2nlhB1 CYS 5 HB3 -0.14 -0.04 0.04 -0.04 2.97 2.79 2nlhB1 VAL 6 H -0.25 0.50 -0.06 -0.55 8.24 7.88 2nlhB1 VAL 6 HA -0.13 0.26 0.45 -0.75 4.13 3.95 2nlhB1 VAL 6 HB -0.40 0.05 0.12 -0.04 2.12 1.86 2nlhB1 VAL 6 HG13 -0.15 -0.00 -0.06 -0.04 0.97 0.72 2nlhB1 VAL 6 HG23 -0.17 0.01 0.03 -0.04 0.95 0.77 2nlhB1 SER 7 H -0.28 0.52 -0.17 -0.55 8.46 7.99 2nlhB1 SER 7 HA -0.21 -0.01 0.46 -0.75 4.49 3.98 2nlhB1 SER 7 HB2 -0.17 0.05 0.14 -0.04 3.95 3.92 2nlhB1 SER 7 HB3 -0.14 -0.06 0.01 -0.04 3.93 3.70 2nlhB1 SER 8 H -0.10 0.43 -0.37 -0.55 8.46 7.88 2nlhB1 SER 8 HA -0.05 0.09 0.68 -0.75 4.49 4.45 2nlhB1 SER 8 HB2 -0.03 -0.07 0.15 -0.04 3.95 3.96 2nlhB1 SER 8 HB3 -0.04 -0.04 0.08 -0.04 3.93 3.89 2nlhB1 GLY 9 H -0.08 0.45 -0.43 -0.55 8.43 7.83 2nlhB1 GLY 9 HA2 -0.05 0.03 0.33 -0.51 4.01 3.81 2nlhB1 GLY 9 HA3 -0.04 0.02 0.63 -0.51 4.01 4.12 2nlhB1 GLY 10 H -0.06 0.43 -0.03 -0.55 8.43 8.22 2nlhB1 GLY 10 HA2 -0.03 0.20 0.68 -0.51 4.01 4.35 2nlhB1 GLY 10 HA3 -0.05 -0.07 0.12 -0.51 4.01 3.51 2nlhB1 GLN 11 H -0.03 0.58 0.26 -0.55 8.47 8.73 2nlhB1 GLN 11 HA -0.01 0.12 0.71 -0.75 4.36 4.43 2nlhB1 GLN 11 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.10 2nlhB1 GLN 11 HB3 0.02 -0.00 -0.08 -0.04 2.02 1.92 2nlhB1 GLN 11 HG2 0.01 0.03 -0.08 -0.04 2.40 2.32 2nlhB1 GLN 11 HG3 0.00 0.09 -0.18 -0.04 2.39 2.25 2nlhB1 GLN 11 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 2nlhB1 GLN 11 HE22 0.02 0.06 -0.05 -0.04 7.69 7.68 2nlhB1 CYS 12 H 0.00 0.15 0.06 -0.55 8.50 8.17 2nlhB1 CYS 12 HA -0.17 0.34 0.77 -0.75 4.58 4.76 2nlhB1 CYS 12 HB2 -0.08 -0.00 0.12 -0.04 2.97 2.97 2nlhB1 CYS 12 HB3 -0.71 -0.04 -0.11 -0.04 2.97 2.06 2nlhB1 LEU 13 H -0.12 0.81 0.26 -0.55 8.37 8.78 2nlhB1 LEU 13 HA 0.04 0.13 0.97 -0.75 4.35 4.74 2nlhB1 LEU 13 HB2 -0.01 0.10 -0.07 -0.04 1.64 1.62 2nlhB1 LEU 13 HB3 0.04 -0.09 -0.04 -0.04 1.64 1.51 2nlhB1 LEU 13 HG -0.00 -0.05 -0.60 -0.04 1.64 0.95 2nlhB1 LEU 13 HD13 0.02 0.01 -0.09 -0.04 0.93 0.82 2nlhB1 LEU 13 HD23 0.05 0.06 -0.12 -0.04 0.89 0.83 2nlhB1 TYR 14 H 0.22 0.14 0.15 -0.55 8.29 8.25 2nlhB1 TYR 14 HA 0.05 0.13 0.61 -0.75 4.56 4.59 2nlhB1 TYR 14 HB2 0.05 -0.04 0.11 -0.04 3.06 3.13 2nlhB1 TYR 14 HB3 0.04 0.04 0.08 -0.04 2.98 3.10 2nlhB1 TYR 14 HD2 0.08 0.09 0.03 -0.04 7.15 7.30 2nlhB1 TYR 14 HE2 0.07 0.00 -0.10 -0.04 6.85 6.78 2nlhB1 SER 15 H 0.10 -0.04 -0.17 -0.55 8.46 7.80 2nlhB1 SER 15 HA 0.06 0.17 0.76 -0.75 4.49 4.74 2nlhB1 SER 15 HB2 0.06 -0.05 0.06 -0.04 3.95 3.98 2nlhB1 SER 15 HB3 0.03 0.07 0.10 -0.04 3.93 4.09 2nlhB1 ALA 16 H 0.02 0.05 0.08 -0.55 8.40 8.00 2nlhB1 ALA 16 HA 0.01 0.04 0.50 -0.75 4.34 4.13 2nlhB1 ALA 16 HB3 0.00 0.00 0.06 -0.04 1.41 1.44 2nlhB1 CYS 17 H -0.01 0.03 0.05 -0.55 8.50 8.02 2nlhB1 CYS 17 HA -0.00 0.11 0.41 -0.75 4.58 4.35 2nlhB1 CYS 17 HB2 -0.01 -0.04 -0.05 -0.04 2.97 2.83 2nlhB1 CYS 17 HB3 -0.00 0.07 -0.26 -0.04 2.97 2.74 2nlhB1 PRO 18 HA -0.03 0.02 0.45 -0.51 4.44 4.37 2nlhB1 PRO 18 HB2 0.02 0.15 -0.05 -0.04 2.28 2.36 2nlhB1 PRO 18 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 2nlhB1 PRO 18 HG2 0.03 0.06 -0.02 -0.04 2.03 2.06 2nlhB1 PRO 18 HG3 0.02 0.02 0.01 -0.04 2.03 2.04 2nlhB1 PRO 18 HD2 0.01 0.02 0.11 -0.04 3.68 3.78 2nlhB1 PRO 18 HD3 0.01 0.20 0.12 -0.04 3.65 3.93 2nlhB1 ILE 19 H -0.10 0.05 0.12 -0.55 8.25 7.78 2nlhB1 ILE 19 HA -0.22 0.04 0.41 -0.75 4.18 3.65 2nlhB1 ILE 19 HB -0.35 -0.00 0.07 -0.04 1.89 1.57 2nlhB1 ILE 19 HG12 -0.14 -0.04 0.13 -0.04 1.49 1.40 2nlhB1 ILE 19 HG13 -0.19 0.01 0.05 -0.04 1.21 1.04 2nlhB1 ILE 19 HG23 -1.34 0.01 -0.07 -0.04 0.93 -0.52 2nlhB1 ILE 19 HD13 -0.17 0.01 0.04 -0.04 0.88 0.73 2nlhB1 PHE 20 H -0.27 0.07 0.14 -0.55 8.34 7.73 2nlhB1 PHE 20 HA -0.00 -0.04 0.33 -0.75 4.62 4.16 2nlhB1 PHE 20 HB2 -0.00 0.23 0.24 -0.04 3.15 3.57 2nlhB1 PHE 20 HB3 -0.00 -0.02 0.13 -0.04 3.06 3.13 2nlhB1 PHE 20 HD2 -0.00 0.07 -0.06 -0.04 7.28 7.24 2nlhB1 PHE 20 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 2nlhB1 PHE 20 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 2nlhB1 THR 21 H 0.04 0.54 -0.33 -0.55 8.28 7.97 2nlhB1 THR 21 HA 0.05 0.31 0.81 -0.75 4.39 4.81 2nlhB1 THR 21 HB 0.02 -0.19 -0.18 -0.04 4.32 3.93 2nlhB1 THR 21 HG23 0.07 0.06 -0.22 -0.04 1.22 1.09 2nlhB1 LYS 22 H 0.01 -0.04 0.16 -0.55 8.42 8.00 2nlhB1 LYS 22 HA -0.00 0.18 0.63 -0.75 4.32 4.37 2nlhB1 LYS 22 HB2 -0.00 -0.03 0.15 -0.04 1.87 1.95 2nlhB1 LYS 22 HB3 0.01 0.04 -0.08 -0.04 1.79 1.71 2nlhB1 LYS 22 HG2 0.00 -0.10 0.00 -0.04 1.46 1.32 2nlhB1 LYS 22 HG3 -0.00 0.32 -0.24 -0.04 1.46 1.50 2nlhB1 LYS 22 HD2 0.00 -0.03 0.01 -0.04 1.69 1.62 2nlhB1 LYS 22 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 2nlhB1 LYS 22 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 2nlhB1 LYS 22 HE3 -0.00 0.17 0.02 -0.04 2.99 3.13 2nlhB1 ILE 23 H -0.01 0.10 0.15 -0.55 8.25 7.95 2nlhB1 ILE 23 HA -0.02 0.25 0.65 -0.75 4.18 4.30 2nlhB1 ILE 23 HB -0.01 -0.02 0.17 -0.04 1.89 1.98 2nlhB1 ILE 23 HG12 -0.02 0.04 0.06 -0.04 1.49 1.54 2nlhB1 ILE 23 HG13 -0.01 -0.07 0.14 -0.04 1.21 1.23 2nlhB1 ILE 23 HG23 -0.02 -0.03 0.13 -0.04 0.93 0.97 2nlhB1 ILE 23 HD13 -0.01 0.01 0.05 -0.04 0.88 0.89 2nlhB1 ALA 24 H -0.03 0.67 0.29 -0.55 8.40 8.79 2nlhB1 ALA 24 HA -0.02 0.10 0.56 -0.75 4.34 4.23 2nlhB1 ALA 24 HB3 -0.02 -0.00 -0.02 -0.04 1.41 1.33 2nlhB1 GLY 25 H -0.02 0.10 0.11 -0.55 8.43 8.07 2nlhB1 GLY 25 HA2 -0.02 0.02 0.33 -0.51 4.01 3.82 2nlhB1 GLY 25 HA3 -0.03 0.24 0.88 -0.51 4.01 4.59 2nlhB1 THR 26 H -0.04 0.28 0.20 -0.55 8.28 8.17 2nlhB1 THR 26 HA -0.08 0.17 0.94 -0.75 4.39 4.66 2nlhB1 THR 26 HB -0.05 0.10 0.11 -0.04 4.32 4.44 2nlhB1 THR 26 HG23 -0.03 0.00 -0.13 -0.04 1.22 1.02 2nlhB1 CYS 27 H -0.19 0.67 0.02 -0.55 8.50 8.44 2nlhB1 CYS 27 HA -0.15 0.04 0.38 -0.75 4.58 4.10 2nlhB1 CYS 27 HB2 -1.00 0.05 -0.22 -0.04 2.97 1.75 2nlhB1 CYS 27 HB3 -0.64 -0.15 0.06 -0.04 2.97 2.20 2nlhB1 TYR 28 H -0.02 0.05 0.12 -0.55 8.29 7.89 2nlhB1 TYR 28 HA 0.00 0.06 0.35 -0.75 4.56 4.22 2nlhB1 TYR 28 HB2 -0.07 0.10 -0.03 -0.04 3.06 3.01 2nlhB1 TYR 28 HB3 0.05 0.09 0.08 -0.04 2.98 3.16 2nlhB1 TYR 28 HD2 -0.28 0.01 -0.07 -0.04 7.15 6.77 2nlhB1 TYR 28 HE2 -0.26 0.06 -0.06 -0.04 6.85 6.55 2nlhB1 ARG 29 H 0.09 0.03 0.03 -0.55 8.46 8.06 2nlhB1 ARG 29 HA 0.05 0.03 0.28 -0.75 4.34 3.95 2nlhB1 ARG 29 HB2 0.08 0.13 -0.07 -0.04 1.90 2.00 2nlhB1 ARG 29 HB3 0.05 0.06 0.18 -0.04 1.80 2.04 2nlhB1 ARG 29 HG2 0.08 -0.11 -0.06 -0.04 1.67 1.53 2nlhB1 ARG 29 HG3 0.05 0.06 -0.01 -0.04 1.67 1.72 2nlhB1 ARG 29 HD2 0.04 0.06 0.04 -0.04 3.22 3.31 2nlhB1 ARG 29 HD3 0.05 -0.07 0.07 -0.04 3.22 3.22 2nlhB1 GLY 30 H 0.02 -0.05 -0.55 -0.55 8.43 7.29 2nlhB1 GLY 30 HA2 -0.01 -0.04 0.22 -0.51 4.01 3.68 2nlhB1 GLY 30 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 2nlhB1 LYS 31 H 0.08 0.42 -0.39 -0.55 8.42 7.98 2nlhB1 LYS 31 HA 0.08 0.14 0.64 -0.75 4.32 4.44 2nlhB1 LYS 31 HB2 0.27 0.03 0.07 -0.04 1.87 2.21 2nlhB1 LYS 31 HB3 0.32 -0.06 0.10 -0.04 1.79 2.11 2nlhB1 LYS 31 HG2 0.10 -0.02 0.00 -0.04 1.46 1.50 2nlhB1 LYS 31 HG3 0.11 0.13 -0.00 -0.04 1.46 1.66 2nlhB1 LYS 31 HD2 0.12 -0.04 0.02 -0.04 1.69 1.75 2nlhB1 LYS 31 HD3 0.08 -0.03 0.01 -0.04 1.68 1.70 2nlhB1 LYS 31 HE2 0.30 -0.02 0.00 -0.04 2.99 3.23 2nlhB1 LYS 31 HE3 0.10 -0.06 -0.00 -0.04 2.99 2.99 2nlhB1 ALA 32 H -0.11 0.38 -0.04 -0.55 8.40 8.09 2nlhB1 ALA 32 HA -0.23 0.27 0.76 -0.75 4.34 4.38 2nlhB1 ALA 32 HB3 -0.71 -0.05 -0.31 -0.04 1.41 0.30 2nlhB1 LYS 33 H -0.13 0.78 0.24 -0.55 8.42 8.77 2nlhB1 LYS 33 HA -0.08 0.16 0.87 -0.75 4.32 4.52 2nlhB1 LYS 33 HB2 -0.05 0.15 0.08 -0.04 1.87 2.01 2nlhB1 LYS 33 HB3 -0.04 -0.00 -0.06 -0.04 1.79 1.64 2nlhB1 LYS 33 HG2 -0.03 0.02 -0.05 -0.04 1.46 1.36 2nlhB1 LYS 33 HG3 -0.02 0.06 -0.10 -0.04 1.46 1.36 2nlhB1 LYS 33 HD2 -0.02 -0.07 0.01 -0.04 1.69 1.57 2nlhB1 LYS 33 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2nlhB1 LYS 33 HE2 -0.00 -0.17 0.02 -0.04 2.99 2.80 2nlhB1 LYS 33 HE3 0.00 0.06 -0.20 -0.04 2.99 2.82 2nlhB1 CYS 34 H -0.08 0.54 -0.11 -0.55 8.50 8.31 2nlhB1 CYS 34 HA -0.10 0.20 0.60 -0.75 4.58 4.53 2nlhB1 CYS 34 HB2 -0.08 0.03 -0.38 -0.04 2.97 2.49 2nlhB1 CYS 34 HB3 -0.05 -0.09 -0.56 -0.04 2.97 2.22 2nlhB1 CYS 35 H -0.04 0.76 0.14 -0.55 8.50 8.81 2nlhB1 CYS 35 HA -0.02 0.17 0.68 -0.75 4.58 4.66 2nlhB1 CYS 35 HB2 -0.01 0.02 0.08 -0.04 2.97 3.01 2nlhB1 CYS 35 HB3 -0.00 0.00 -0.10 -0.04 2.97 2.83 2nlhB1 LYS 36 H -0.01 0.70 0.13 -0.55 8.42 8.68 2nlhB1 LYS 36 HA -0.00 0.24 0.50 -0.75 4.32 4.30 2nlhB1 LYS 36 HB2 -0.02 -0.04 -0.24 -0.04 1.87 1.53 2nlhB1 LYS 36 HB3 -0.01 0.02 0.01 -0.04 1.79 1.76 2nlhB1 LYS 36 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.38 2nlhB1 LYS 36 HG3 -0.02 0.06 -0.30 -0.04 1.46 1.16 2nlhB1 LYS 36 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 2nlhB1 LYS 36 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.54 2nlhB1 LYS 36 HE2 -0.02 0.05 0.00 -0.04 2.99 2.98 2nlhB1 LYS 36 HE3 -0.03 0.08 0.13 -0.04 2.99 3.13