============================================================================= 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 6.837 10.868 21.116 -99.200 -91.000 TYR 3 0.840 2.180 15.139 26.863 -99.200 -91.000 TYR 14 0.840 9.156 3.842 14.441 -99.200 -91.000 PHE 20 1.000 14.601 -8.843 32.293 -99.200 -91.000 TYR 28 0.840 7.121 7.379 17.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlfB1 ASP 1 HA 0.02 0.00 0.19 -0.75 4.63 4.09 2nlfB1 ASP 1 HB2 0.09 -0.17 0.17 -0.04 2.71 2.76 2nlfB1 ASP 1 HB3 0.04 0.10 0.08 -0.04 2.70 2.88 2nlfB1 HIS 2 H 0.18 0.02 0.17 -0.55 8.41 8.23 2nlfB1 HIS 2 HA -0.06 0.11 0.38 -0.75 4.63 4.30 2nlfB1 HIS 2 HB2 0.18 -0.13 0.20 -0.04 3.26 3.48 2nlfB1 HIS 2 HB3 0.15 -0.02 0.18 -0.04 3.20 3.47 2nlfB1 HIS 2 HD2 0.04 -0.01 0.05 -0.04 6.97 7.00 2nlfB1 HIS 2 HE1 0.10 0.04 -0.01 -0.04 7.75 7.84 2nlfB1 TYR 3 H 0.21 0.05 -0.11 -0.55 8.29 7.90 2nlfB1 TYR 3 HA -0.13 0.10 0.34 -0.75 4.56 4.11 2nlfB1 TYR 3 HB2 -0.03 -0.02 0.09 -0.04 3.06 3.06 2nlfB1 TYR 3 HB3 -0.01 -0.01 0.05 -0.04 2.98 2.97 2nlfB1 TYR 3 HD2 -0.03 0.00 -0.20 -0.04 7.15 6.88 2nlfB1 TYR 3 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.78 2nlfB1 ASN 4 H 0.18 0.10 -0.24 -0.55 8.53 8.02 2nlfB1 ASN 4 HA 0.14 0.05 0.35 -0.75 4.76 4.54 2nlfB1 ASN 4 HB2 0.11 -0.07 0.06 -0.04 2.88 2.94 2nlfB1 ASN 4 HB3 0.06 0.20 0.06 -0.04 2.79 3.07 2nlfB1 ASN 4 HD21 0.02 -0.00 -0.10 -0.04 7.03 6.90 2nlfB1 ASN 4 HD22 0.02 0.08 -0.24 -0.04 7.74 7.56 2nlfB1 CYS 5 H 0.04 0.65 -0.18 -0.55 8.50 8.46 2nlfB1 CYS 5 HA -0.01 0.06 0.31 -0.75 4.58 4.19 2nlfB1 CYS 5 HB2 -0.02 0.13 -0.05 -0.04 2.97 2.98 2nlfB1 CYS 5 HB3 0.02 0.01 0.05 -0.04 2.97 3.01 2nlfB1 VAL 6 H -0.03 0.55 -0.11 -0.55 8.24 8.11 2nlfB1 VAL 6 HA -0.03 0.22 0.31 -0.75 4.13 3.88 2nlfB1 VAL 6 HB -0.19 0.04 0.16 -0.04 2.12 2.09 2nlfB1 VAL 6 HG13 -0.11 -0.01 -0.09 -0.04 0.97 0.72 2nlfB1 VAL 6 HG23 0.03 -0.01 0.05 -0.04 0.95 0.98 2nlfB1 SER 7 H -0.16 0.55 -0.09 -0.55 8.46 8.21 2nlfB1 SER 7 HA -0.13 0.00 0.45 -0.75 4.49 4.05 2nlfB1 SER 7 HB2 -0.04 0.00 0.08 -0.04 3.95 3.95 2nlfB1 SER 7 HB3 -0.06 0.00 0.05 -0.04 3.93 3.88 2nlfB1 SER 8 H -0.03 0.39 -0.46 -0.55 8.46 7.81 2nlfB1 SER 8 HA -0.01 0.13 0.74 -0.75 4.49 4.59 2nlfB1 SER 8 HB2 -0.00 -0.07 0.16 -0.04 3.95 4.00 2nlfB1 SER 8 HB3 0.00 -0.08 0.03 -0.04 3.93 3.84 2nlfB1 GLY 9 H -0.03 0.38 -0.26 -0.55 8.43 7.98 2nlfB1 GLY 9 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.78 2nlfB1 GLY 9 HA3 -0.01 0.04 0.43 -0.51 4.01 3.96 2nlfB1 GLY 10 H -0.02 0.48 -0.08 -0.55 8.43 8.27 2nlfB1 GLY 10 HA2 -0.01 0.31 0.84 -0.51 4.01 4.64 2nlfB1 GLY 10 HA3 -0.02 -0.11 0.15 -0.51 4.01 3.52 2nlfB1 GLN 11 H -0.02 0.50 0.24 -0.55 8.47 8.64 2nlfB1 GLN 11 HA 0.00 0.13 0.77 -0.75 4.36 4.50 2nlfB1 GLN 11 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 2nlfB1 GLN 11 HB3 0.00 0.02 -0.09 -0.04 2.02 1.91 2nlfB1 GLN 11 HG2 0.01 0.06 -0.09 -0.04 2.40 2.34 2nlfB1 GLN 11 HG3 0.00 0.09 -0.21 -0.04 2.39 2.24 2nlfB1 GLN 11 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 2nlfB1 GLN 11 HE22 0.01 0.00 -0.05 -0.04 7.69 7.61 2nlfB1 CYS 12 H -0.03 0.13 0.06 -0.55 8.50 8.11 2nlfB1 CYS 12 HA -0.23 0.34 0.66 -0.75 4.58 4.59 2nlfB1 CYS 12 HB2 -0.24 -0.01 0.07 -0.04 2.97 2.75 2nlfB1 CYS 12 HB3 -0.98 -0.04 -0.13 -0.04 2.97 1.78 2nlfB1 GLU 13 H -0.21 0.65 0.29 -0.55 8.60 8.78 2nlfB1 GLU 13 HA -0.01 0.09 0.84 -0.75 4.29 4.46 2nlfB1 GLU 13 HB2 -0.05 0.01 -0.06 -0.04 2.09 1.95 2nlfB1 GLU 13 HB3 0.00 0.00 -0.21 -0.04 1.99 1.75 2nlfB1 GLU 13 HG2 -0.04 0.07 -0.62 -0.04 2.34 1.72 2nlfB1 GLU 13 HG3 -0.01 -0.02 -0.16 -0.04 2.34 2.11 2nlfB1 TYR 14 H 0.19 0.14 0.12 -0.55 8.29 8.19 2nlfB1 TYR 14 HA 0.02 0.16 0.70 -0.75 4.56 4.68 2nlfB1 TYR 14 HB2 0.03 -0.05 0.11 -0.04 3.06 3.11 2nlfB1 TYR 14 HB3 0.03 0.05 0.01 -0.04 2.98 3.03 2nlfB1 TYR 14 HD2 0.07 0.10 -0.00 -0.04 7.15 7.28 2nlfB1 TYR 14 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 2nlfB1 SER 15 H 0.11 -0.03 -0.13 -0.55 8.46 7.85 2nlfB1 SER 15 HA 0.06 0.21 0.69 -0.75 4.49 4.69 2nlfB1 SER 15 HB2 0.06 -0.02 0.01 -0.04 3.95 3.96 2nlfB1 SER 15 HB3 0.04 0.08 0.08 -0.04 3.93 4.09 2nlfB1 ALA 16 H 0.01 0.07 0.08 -0.55 8.40 8.01 2nlfB1 ALA 16 HA -0.00 0.03 0.47 -0.75 4.34 4.08 2nlfB1 ALA 16 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 2nlfB1 CYS 17 H -0.01 0.03 0.09 -0.55 8.50 8.06 2nlfB1 CYS 17 HA -0.01 0.09 0.35 -0.75 4.58 4.26 2nlfB1 CYS 17 HB2 -0.02 0.05 -0.08 -0.04 2.97 2.89 2nlfB1 CYS 17 HB3 -0.01 0.07 -0.26 -0.04 2.97 2.73 2nlfB1 PRO 18 HA -0.02 0.01 0.44 -0.51 4.44 4.36 2nlfB1 PRO 18 HB2 0.02 0.00 -0.12 -0.04 2.28 2.13 2nlfB1 PRO 18 HB3 0.01 0.00 0.06 -0.04 2.02 2.05 2nlfB1 PRO 18 HG2 0.01 0.00 -0.01 -0.04 2.03 1.99 2nlfB1 PRO 18 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 2nlfB1 PRO 18 HD2 -0.00 0.00 0.07 -0.04 3.68 3.71 2nlfB1 PRO 18 HD3 -0.00 0.00 0.10 -0.04 3.65 3.71 2nlfB1 ILE 19 H -0.05 0.05 0.12 -0.55 8.25 7.83 2nlfB1 ILE 19 HA -0.22 0.01 0.31 -0.75 4.18 3.54 2nlfB1 ILE 19 HB -0.17 -0.00 0.14 -0.04 1.89 1.82 2nlfB1 ILE 19 HG12 -1.63 0.04 -0.06 -0.04 1.49 -0.20 2nlfB1 ILE 19 HG13 -0.57 -0.02 0.08 -0.04 1.21 0.66 2nlfB1 ILE 19 HG23 0.01 0.00 0.02 -0.04 0.93 0.92 2nlfB1 ILE 19 HD13 -0.30 -0.00 0.01 -0.04 0.88 0.54 2nlfB1 PHE 20 H -0.30 0.10 0.18 -0.55 8.34 7.76 2nlfB1 PHE 20 HA -0.00 -0.03 0.31 -0.75 4.62 4.14 2nlfB1 PHE 20 HB2 -0.00 0.24 0.02 -0.04 3.15 3.36 2nlfB1 PHE 20 HB3 -0.00 -0.01 0.18 -0.04 3.06 3.18 2nlfB1 PHE 20 HD2 -0.00 0.05 -0.08 -0.04 7.28 7.21 2nlfB1 PHE 20 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2nlfB1 PHE 20 HZ -0.00 -0.01 -0.01 -0.04 7.32 7.26 2nlfB1 THR 21 H 0.02 0.46 -0.20 -0.55 8.28 8.01 2nlfB1 THR 21 HA 0.05 0.18 0.65 -0.75 4.39 4.52 2nlfB1 THR 21 HB 0.02 -0.26 -0.07 -0.04 4.32 3.96 2nlfB1 THR 21 HG23 0.05 0.08 -0.23 -0.04 1.22 1.07 2nlfB1 LYS 22 H 0.01 0.04 0.19 -0.55 8.42 8.10 2nlfB1 LYS 22 HA -0.01 0.18 0.65 -0.75 4.32 4.39 2nlfB1 LYS 22 HB2 -0.00 -0.05 0.15 -0.04 1.87 1.92 2nlfB1 LYS 22 HB3 0.00 0.09 -0.06 -0.04 1.79 1.78 2nlfB1 LYS 22 HG2 0.02 -0.04 -0.12 -0.04 1.46 1.27 2nlfB1 LYS 22 HG3 0.00 0.07 -0.20 -0.04 1.46 1.29 2nlfB1 LYS 22 HD2 0.00 0.03 -0.03 -0.04 1.69 1.66 2nlfB1 LYS 22 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2nlfB1 LYS 22 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2nlfB1 LYS 22 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2nlfB1 ILE 23 H -0.01 0.11 0.15 -0.55 8.25 7.96 2nlfB1 ILE 23 HA -0.02 0.18 0.35 -0.75 4.18 3.93 2nlfB1 ILE 23 HB -0.01 0.00 0.11 -0.04 1.89 1.94 2nlfB1 ILE 23 HG12 -0.02 0.00 -0.01 -0.04 1.49 1.42 2nlfB1 ILE 23 HG13 -0.02 0.00 0.12 -0.04 1.21 1.28 2nlfB1 ILE 23 HG23 -0.03 0.00 0.00 -0.04 0.93 0.86 2nlfB1 ILE 23 HD13 -0.01 0.00 0.02 -0.04 0.88 0.85 2nlfB1 GLN 24 H -0.03 0.80 0.26 -0.55 8.47 8.97 2nlfB1 GLN 24 HA -0.01 0.02 0.58 -0.75 4.36 4.20 2nlfB1 GLN 24 HB2 -0.01 0.03 -0.08 -0.04 2.15 2.05 2nlfB1 GLN 24 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 2nlfB1 GLN 24 HG2 -0.01 -0.02 -0.05 -0.04 2.40 2.28 2nlfB1 GLN 24 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 2nlfB1 GLN 24 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2nlfB1 GLN 24 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 2nlfB1 GLY 25 H -0.02 0.09 0.06 -0.55 8.43 8.02 2nlfB1 GLY 25 HA2 -0.02 0.01 0.35 -0.51 4.01 3.84 2nlfB1 GLY 25 HA3 -0.02 0.20 0.73 -0.51 4.01 4.41 2nlfB1 THR 26 H -0.04 0.20 0.18 -0.55 8.28 8.07 2nlfB1 THR 26 HA -0.10 0.15 1.01 -0.75 4.39 4.70 2nlfB1 THR 26 HB -0.07 0.12 0.12 -0.04 4.32 4.44 2nlfB1 THR 26 HG23 -0.03 0.00 -0.14 -0.04 1.22 1.01 2nlfB1 CYS 27 H -0.23 0.72 -0.02 -0.55 8.50 8.42 2nlfB1 CYS 27 HA -0.15 0.07 0.53 -0.75 4.58 4.28 2nlfB1 CYS 27 HB2 -1.10 0.02 -0.27 -0.04 2.97 1.59 2nlfB1 CYS 27 HB3 -0.93 -0.10 -0.01 -0.04 2.97 1.89 2nlfB1 TYR 28 H 0.07 0.06 0.13 -0.55 8.29 8.00 2nlfB1 TYR 28 HA -0.04 0.06 0.35 -0.75 4.56 4.18 2nlfB1 TYR 28 HB2 -0.17 0.09 -0.01 -0.04 3.06 2.93 2nlfB1 TYR 28 HB3 -0.02 0.09 0.08 -0.04 2.98 3.09 2nlfB1 TYR 28 HD2 -0.62 -0.00 -0.06 -0.04 7.15 6.43 2nlfB1 TYR 28 HE2 -1.07 0.03 -0.09 -0.04 6.85 5.69 2nlfB1 ARG 29 H 0.10 0.04 0.05 -0.55 8.46 8.09 2nlfB1 ARG 29 HA 0.05 0.04 0.29 -0.75 4.34 3.97 2nlfB1 ARG 29 HB2 0.07 0.17 0.04 -0.04 1.90 2.14 2nlfB1 ARG 29 HB3 0.05 0.05 0.19 -0.04 1.80 2.04 2nlfB1 ARG 29 HG2 0.07 -0.05 -0.17 -0.04 1.67 1.48 2nlfB1 ARG 29 HG3 0.05 0.06 -0.01 -0.04 1.67 1.73 2nlfB1 ARG 29 HD2 0.04 0.05 0.05 -0.04 3.22 3.32 2nlfB1 ARG 29 HD3 0.07 -0.13 0.06 -0.04 3.22 3.18 2nlfB1 GLY 30 H 0.01 -0.08 -0.69 -0.55 8.43 7.13 2nlfB1 GLY 30 HA2 -0.02 -0.04 0.18 -0.51 4.01 3.63 2nlfB1 GLY 30 HA3 0.01 0.10 0.29 -0.51 4.01 3.90 2nlfB1 LYS 31 H 0.06 0.43 -0.28 -0.55 8.42 8.07 2nlfB1 LYS 31 HA 0.07 0.11 0.52 -0.75 4.32 4.26 2nlfB1 LYS 31 HB2 0.22 0.07 0.13 -0.04 1.87 2.24 2nlfB1 LYS 31 HB3 0.30 -0.06 0.09 -0.04 1.79 2.07 2nlfB1 LYS 31 HG2 0.09 0.11 -0.02 -0.04 1.46 1.60 2nlfB1 LYS 31 HG3 0.13 -0.07 0.03 -0.04 1.46 1.51 2nlfB1 LYS 31 HD2 0.10 -0.04 0.05 -0.04 1.69 1.76 2nlfB1 LYS 31 HD3 0.07 0.05 -0.03 -0.04 1.68 1.74 2nlfB1 LYS 31 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 2nlfB1 LYS 31 HE3 0.05 0.04 -0.00 -0.04 2.99 3.04 2nlfB1 ALA 32 H -0.12 0.44 -0.01 -0.55 8.40 8.16 2nlfB1 ALA 32 HA -0.14 0.35 0.94 -0.75 4.34 4.73 2nlfB1 ALA 32 HB3 -0.70 -0.06 -0.27 -0.04 1.41 0.33 2nlfB1 LYS 33 H -0.15 0.84 0.29 -0.55 8.42 8.84 2nlfB1 LYS 33 HA -0.09 0.18 0.82 -0.75 4.32 4.46 2nlfB1 LYS 33 HB2 -0.07 0.00 0.00 -0.04 1.87 1.77 2nlfB1 LYS 33 HB3 -0.05 -0.03 -0.07 -0.04 1.79 1.60 2nlfB1 LYS 33 HG2 -0.03 -0.03 -0.05 -0.04 1.46 1.31 2nlfB1 LYS 33 HG3 -0.04 0.06 -0.04 -0.04 1.46 1.40 2nlfB1 LYS 33 HD2 -0.02 0.15 -0.06 -0.04 1.69 1.72 2nlfB1 LYS 33 HD3 -0.02 -0.14 -0.03 -0.04 1.68 1.45 2nlfB1 LYS 33 HE2 -0.00 -0.13 -0.13 -0.04 2.99 2.68 2nlfB1 LYS 33 HE3 -0.00 -0.04 -0.07 -0.04 2.99 2.83 2nlfB1 CYS 34 H -0.08 0.75 -0.03 -0.55 8.50 8.59 2nlfB1 CYS 34 HA -0.11 0.11 0.58 -0.75 4.58 4.41 2nlfB1 CYS 34 HB2 -0.08 -0.03 -0.36 -0.04 2.97 2.45 2nlfB1 CYS 34 HB3 -0.05 0.17 -0.26 -0.04 2.97 2.78 2nlfB1 CYS 35 H -0.05 0.75 0.13 -0.55 8.50 8.78 2nlfB1 CYS 35 HA -0.02 0.22 0.67 -0.75 4.58 4.69 2nlfB1 CYS 35 HB2 -0.02 0.04 0.11 -0.04 2.97 3.06 2nlfB1 CYS 35 HB3 -0.01 -0.04 -0.12 -0.04 2.97 2.76 2nlfB1 LYS 36 H -0.00 0.53 0.21 -0.55 8.42 8.60 2nlfB1 LYS 36 HA 0.00 0.29 0.68 -0.75 4.32 4.54 2nlfB1 LYS 36 HB2 -0.00 0.01 0.01 -0.04 1.87 1.85 2nlfB1 LYS 36 HB3 0.00 0.04 0.03 -0.04 1.79 1.81 2nlfB1 LYS 36 HG2 -0.01 0.11 -0.26 -0.04 1.46 1.26 2nlfB1 LYS 36 HG3 -0.01 -0.09 -0.56 -0.04 1.46 0.76 2nlfB1 LYS 36 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.57 2nlfB1 LYS 36 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 2nlfB1 LYS 36 HE2 -0.01 0.12 -0.24 -0.04 2.99 2.83 2nlfB1 LYS 36 HE3 -0.01 -0.08 -0.12 -0.04 2.99 2.74