============================================================================= 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 19.274 -7.767 8.270 -99.200 -91.000 TYR 3 0.840 22.661 -11.798 15.066 -99.200 -91.000 TYR 14 0.840 18.470 -0.719 1.206 -99.200 -91.000 PHE 20 1.000 8.770 12.015 17.199 -99.200 -91.000 TYR 28 0.840 19.563 -4.280 5.012 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nlfA1 ASP 1 HA 0.01 -0.05 0.20 -0.75 4.63 4.04 2nlfA1 ASP 1 HB2 0.08 -0.15 0.15 -0.04 2.71 2.76 2nlfA1 ASP 1 HB3 0.04 0.10 0.08 -0.04 2.70 2.87 2nlfA1 HIS 2 H 0.18 0.02 0.18 -0.55 8.41 8.25 2nlfA1 HIS 2 HA -0.06 0.12 0.36 -0.75 4.63 4.30 2nlfA1 HIS 2 HB2 0.18 -0.15 0.21 -0.04 3.26 3.46 2nlfA1 HIS 2 HB3 0.14 -0.01 0.17 -0.04 3.20 3.45 2nlfA1 HIS 2 HD2 0.05 -0.01 0.06 -0.04 6.97 7.02 2nlfA1 HIS 2 HE1 0.09 0.04 -0.01 -0.04 7.75 7.83 2nlfA1 TYR 3 H 0.22 0.04 -0.09 -0.55 8.29 7.92 2nlfA1 TYR 3 HA -0.11 0.10 0.40 -0.75 4.56 4.21 2nlfA1 TYR 3 HB2 -0.03 -0.01 0.11 -0.04 3.06 3.09 2nlfA1 TYR 3 HB3 -0.00 -0.03 0.09 -0.04 2.98 2.99 2nlfA1 TYR 3 HD2 -0.03 0.00 -0.20 -0.04 7.15 6.88 2nlfA1 TYR 3 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.78 2nlfA1 ASN 4 H 0.20 0.08 -0.18 -0.55 8.53 8.08 2nlfA1 ASN 4 HA 0.15 0.05 0.38 -0.75 4.76 4.58 2nlfA1 ASN 4 HB2 0.07 0.16 0.07 -0.04 2.88 3.14 2nlfA1 ASN 4 HB3 0.06 0.04 -0.02 -0.04 2.79 2.83 2nlfA1 ASN 4 HD21 0.02 -0.02 0.00 -0.04 7.03 7.00 2nlfA1 ASN 4 HD22 0.04 0.08 0.02 -0.04 7.74 7.83 2nlfA1 CYS 5 H 0.05 0.59 -0.25 -0.55 8.50 8.34 2nlfA1 CYS 5 HA -0.00 0.06 0.31 -0.75 4.58 4.19 2nlfA1 CYS 5 HB2 -0.02 0.15 -0.04 -0.04 2.97 3.01 2nlfA1 CYS 5 HB3 0.02 -0.01 0.03 -0.04 2.97 2.97 2nlfA1 VAL 6 H -0.01 0.56 -0.08 -0.55 8.24 8.16 2nlfA1 VAL 6 HA -0.02 0.21 0.38 -0.75 4.13 3.94 2nlfA1 VAL 6 HB -0.17 0.05 0.17 -0.04 2.12 2.13 2nlfA1 VAL 6 HG13 -0.10 -0.01 -0.08 -0.04 0.97 0.73 2nlfA1 VAL 6 HG23 0.06 -0.01 0.05 -0.04 0.95 1.02 2nlfA1 SER 7 H -0.13 0.57 -0.10 -0.55 8.46 8.26 2nlfA1 SER 7 HA -0.12 0.00 0.46 -0.75 4.49 4.07 2nlfA1 SER 7 HB2 -0.27 0.00 0.10 -0.04 3.95 3.74 2nlfA1 SER 7 HB3 -0.02 0.00 0.08 -0.04 3.93 3.96 2nlfA1 SER 8 H -0.02 0.44 -0.37 -0.55 8.46 7.96 2nlfA1 SER 8 HA -0.01 0.11 0.71 -0.75 4.49 4.54 2nlfA1 SER 8 HB2 0.00 -0.06 0.17 -0.04 3.95 4.01 2nlfA1 SER 8 HB3 0.01 -0.08 0.06 -0.04 3.93 3.87 2nlfA1 GLY 9 H -0.02 0.38 -0.35 -0.55 8.43 7.89 2nlfA1 GLY 9 HA2 -0.01 -0.00 0.28 -0.51 4.01 3.76 2nlfA1 GLY 9 HA3 -0.01 0.05 0.44 -0.51 4.01 3.98 2nlfA1 GLY 10 H -0.01 0.50 -0.03 -0.55 8.43 8.34 2nlfA1 GLY 10 HA2 -0.01 0.27 0.66 -0.51 4.01 4.42 2nlfA1 GLY 10 HA3 -0.02 -0.10 0.14 -0.51 4.01 3.52 2nlfA1 GLN 11 H -0.02 0.52 0.25 -0.55 8.47 8.67 2nlfA1 GLN 11 HA -0.00 0.15 0.84 -0.75 4.36 4.60 2nlfA1 GLN 11 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 2nlfA1 GLN 11 HB3 -0.00 0.02 -0.06 -0.04 2.02 1.94 2nlfA1 GLN 11 HG2 0.01 0.06 -0.06 -0.04 2.40 2.37 2nlfA1 GLN 11 HG3 0.00 0.09 -0.23 -0.04 2.39 2.22 2nlfA1 GLN 11 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 2nlfA1 GLN 11 HE22 0.01 0.00 -0.05 -0.04 7.69 7.62 2nlfA1 CYS 12 H -0.03 0.12 0.05 -0.55 8.50 8.09 2nlfA1 CYS 12 HA -0.24 0.34 0.73 -0.75 4.58 4.66 2nlfA1 CYS 12 HB2 -0.23 -0.01 0.07 -0.04 2.97 2.77 2nlfA1 CYS 12 HB3 -1.01 -0.05 -0.11 -0.04 2.97 1.76 2nlfA1 GLU 13 H -0.23 0.65 0.28 -0.55 8.60 8.76 2nlfA1 GLU 13 HA -0.02 0.09 0.85 -0.75 4.29 4.45 2nlfA1 GLU 13 HB2 -0.05 0.02 -0.08 -0.04 2.09 1.94 2nlfA1 GLU 13 HB3 0.00 -0.01 -0.20 -0.04 1.99 1.74 2nlfA1 GLU 13 HG2 -0.04 0.05 -0.72 -0.04 2.34 1.59 2nlfA1 GLU 13 HG3 -0.01 -0.02 -0.17 -0.04 2.34 2.09 2nlfA1 TYR 14 H 0.17 0.13 0.12 -0.55 8.29 8.16 2nlfA1 TYR 14 HA 0.02 0.13 0.62 -0.75 4.56 4.58 2nlfA1 TYR 14 HB2 0.03 -0.05 0.11 -0.04 3.06 3.12 2nlfA1 TYR 14 HB3 0.03 0.05 0.02 -0.04 2.98 3.04 2nlfA1 TYR 14 HD2 0.07 0.10 -0.00 -0.04 7.15 7.28 2nlfA1 TYR 14 HE2 0.05 0.01 -0.07 -0.04 6.85 6.79 2nlfA1 SER 15 H 0.10 -0.02 -0.13 -0.55 8.46 7.87 2nlfA1 SER 15 HA 0.05 0.24 0.80 -0.75 4.49 4.82 2nlfA1 SER 15 HB2 0.06 0.00 -0.01 -0.04 3.95 3.96 2nlfA1 SER 15 HB3 0.04 0.00 0.07 -0.04 3.93 4.00 2nlfA1 ALA 16 H 0.01 0.06 0.08 -0.55 8.40 8.01 2nlfA1 ALA 16 HA -0.00 0.02 0.36 -0.75 4.34 3.97 2nlfA1 ALA 16 HB3 -0.01 0.01 0.05 -0.04 1.41 1.42 2nlfA1 CYS 17 H -0.01 0.01 0.09 -0.55 8.50 8.04 2nlfA1 CYS 17 HA -0.01 0.08 0.27 -0.75 4.58 4.16 2nlfA1 CYS 17 HB2 -0.02 0.02 -0.04 -0.04 2.97 2.90 2nlfA1 CYS 17 HB3 -0.01 0.08 -0.28 -0.04 2.97 2.72 2nlfA1 PRO 18 HA -0.02 0.02 0.48 -0.51 4.44 4.40 2nlfA1 PRO 18 HB2 0.02 0.00 -0.11 -0.04 2.28 2.15 2nlfA1 PRO 18 HB3 0.01 0.00 0.07 -0.04 2.02 2.06 2nlfA1 PRO 18 HG2 0.01 0.00 -0.06 -0.04 2.03 1.95 2nlfA1 PRO 18 HG3 0.01 0.00 -0.00 -0.04 2.03 2.00 2nlfA1 PRO 18 HD2 -0.00 0.00 0.10 -0.04 3.68 3.73 2nlfA1 PRO 18 HD3 0.00 0.00 0.07 -0.04 3.65 3.68 2nlfA1 ILE 19 H -0.05 0.05 0.12 -0.55 8.25 7.82 2nlfA1 ILE 19 HA -0.21 0.02 0.28 -0.75 4.18 3.52 2nlfA1 ILE 19 HB -0.18 -0.00 0.14 -0.04 1.89 1.81 2nlfA1 ILE 19 HG12 -1.59 0.04 -0.05 -0.04 1.49 -0.15 2nlfA1 ILE 19 HG13 -0.55 -0.02 0.08 -0.04 1.21 0.68 2nlfA1 ILE 19 HG23 -0.00 0.00 0.00 -0.04 0.93 0.89 2nlfA1 ILE 19 HD13 -0.33 -0.00 0.01 -0.04 0.88 0.52 2nlfA1 PHE 20 H -0.28 0.10 0.17 -0.55 8.34 7.78 2nlfA1 PHE 20 HA -0.00 -0.03 0.30 -0.75 4.62 4.13 2nlfA1 PHE 20 HB2 -0.00 0.25 0.01 -0.04 3.15 3.36 2nlfA1 PHE 20 HB3 -0.00 -0.01 0.18 -0.04 3.06 3.20 2nlfA1 PHE 20 HD2 -0.00 0.05 -0.07 -0.04 7.28 7.21 2nlfA1 PHE 20 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2nlfA1 PHE 20 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2nlfA1 THR 21 H 0.02 0.46 -0.24 -0.55 8.28 7.97 2nlfA1 THR 21 HA 0.05 0.20 0.61 -0.75 4.39 4.49 2nlfA1 THR 21 HB 0.02 -0.26 -0.11 -0.04 4.32 3.93 2nlfA1 THR 21 HG23 0.05 0.08 -0.22 -0.04 1.22 1.09 2nlfA1 LYS 22 H 0.01 0.01 0.19 -0.55 8.42 8.08 2nlfA1 LYS 22 HA -0.01 0.16 0.70 -0.75 4.32 4.42 2nlfA1 LYS 22 HB2 -0.00 -0.05 0.15 -0.04 1.87 1.93 2nlfA1 LYS 22 HB3 0.00 0.09 -0.10 -0.04 1.79 1.74 2nlfA1 LYS 22 HG2 0.02 -0.04 -0.15 -0.04 1.46 1.25 2nlfA1 LYS 22 HG3 0.01 0.07 -0.17 -0.04 1.46 1.32 2nlfA1 LYS 22 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 2nlfA1 LYS 22 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.58 2nlfA1 LYS 22 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 2nlfA1 LYS 22 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 2nlfA1 ILE 23 H -0.01 0.12 0.15 -0.55 8.25 7.96 2nlfA1 ILE 23 HA -0.02 0.16 0.37 -0.75 4.18 3.94 2nlfA1 ILE 23 HB -0.01 -0.02 0.15 -0.04 1.89 1.96 2nlfA1 ILE 23 HG12 -0.02 0.06 -0.01 -0.04 1.49 1.47 2nlfA1 ILE 23 HG13 -0.02 -0.12 0.09 -0.04 1.21 1.12 2nlfA1 ILE 23 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.81 2nlfA1 ILE 23 HD13 -0.01 0.01 0.02 -0.04 0.88 0.85 2nlfA1 GLN 24 H -0.03 0.86 0.24 -0.55 8.47 9.00 2nlfA1 GLN 24 HA -0.01 0.04 0.59 -0.75 4.36 4.23 2nlfA1 GLN 24 HB2 -0.01 0.01 -0.15 -0.04 2.15 1.97 2nlfA1 GLN 24 HB3 -0.01 0.01 0.14 -0.04 2.02 2.12 2nlfA1 GLN 24 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.31 2nlfA1 GLN 24 HG3 -0.00 -0.00 0.08 -0.04 2.39 2.42 2nlfA1 GLN 24 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2nlfA1 GLN 24 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 2nlfA1 GLY 25 H -0.02 0.09 0.07 -0.55 8.43 8.03 2nlfA1 GLY 25 HA2 -0.02 0.01 0.35 -0.51 4.01 3.85 2nlfA1 GLY 25 HA3 -0.02 0.23 0.75 -0.51 4.01 4.46 2nlfA1 THR 26 H -0.04 0.27 0.22 -0.55 8.28 8.18 2nlfA1 THR 26 HA -0.10 0.18 1.00 -0.75 4.39 4.72 2nlfA1 THR 26 HB -0.07 0.11 0.11 -0.04 4.32 4.44 2nlfA1 THR 26 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.98 2nlfA1 CYS 27 H -0.23 0.70 0.00 -0.55 8.50 8.43 2nlfA1 CYS 27 HA -0.15 0.05 0.51 -0.75 4.58 4.24 2nlfA1 CYS 27 HB2 -1.11 0.02 -0.26 -0.04 2.97 1.58 2nlfA1 CYS 27 HB3 -0.93 -0.10 -0.02 -0.04 2.97 1.88 2nlfA1 TYR 28 H 0.07 0.06 0.13 -0.55 8.29 8.01 2nlfA1 TYR 28 HA -0.04 0.06 0.33 -0.75 4.56 4.16 2nlfA1 TYR 28 HB2 -0.17 0.11 -0.01 -0.04 3.06 2.94 2nlfA1 TYR 28 HB3 -0.02 0.09 0.06 -0.04 2.98 3.07 2nlfA1 TYR 28 HD2 -0.62 -0.01 -0.06 -0.04 7.15 6.42 2nlfA1 TYR 28 HE2 -1.11 0.03 -0.09 -0.04 6.85 5.64 2nlfA1 ARG 29 H 0.09 0.05 0.06 -0.55 8.46 8.10 2nlfA1 ARG 29 HA 0.05 0.04 0.29 -0.75 4.34 3.96 2nlfA1 ARG 29 HB2 0.07 0.18 0.08 -0.04 1.90 2.19 2nlfA1 ARG 29 HB3 0.05 0.05 0.21 -0.04 1.80 2.07 2nlfA1 ARG 29 HG2 0.07 -0.11 -0.12 -0.04 1.67 1.47 2nlfA1 ARG 29 HG3 0.05 0.06 -0.01 -0.04 1.67 1.73 2nlfA1 ARG 29 HD2 0.04 0.06 0.05 -0.04 3.22 3.32 2nlfA1 ARG 29 HD3 0.06 -0.09 0.08 -0.04 3.22 3.23 2nlfA1 GLY 30 H 0.01 -0.08 -0.70 -0.55 8.43 7.12 2nlfA1 GLY 30 HA2 -0.02 -0.04 0.19 -0.51 4.01 3.63 2nlfA1 GLY 30 HA3 0.01 0.10 0.25 -0.51 4.01 3.86 2nlfA1 LYS 31 H 0.05 0.41 -0.43 -0.55 8.42 7.90 2nlfA1 LYS 31 HA 0.06 0.12 0.56 -0.75 4.32 4.31 2nlfA1 LYS 31 HB2 0.23 0.03 0.09 -0.04 1.87 2.18 2nlfA1 LYS 31 HB3 0.24 -0.06 0.11 -0.04 1.79 2.04 2nlfA1 LYS 31 HG2 0.09 0.15 -0.01 -0.04 1.46 1.66 2nlfA1 LYS 31 HG3 0.12 -0.08 0.03 -0.04 1.46 1.49 2nlfA1 LYS 31 HD2 0.08 -0.05 0.03 -0.04 1.69 1.72 2nlfA1 LYS 31 HD3 0.06 0.05 -0.09 -0.04 1.68 1.66 2nlfA1 LYS 31 HE2 0.04 -0.04 -0.00 -0.04 2.99 2.95 2nlfA1 LYS 31 HE3 0.04 0.09 0.01 -0.04 2.99 3.09 2nlfA1 ALA 32 H -0.13 0.43 -0.00 -0.55 8.40 8.15 2nlfA1 ALA 32 HA -0.15 0.32 0.88 -0.75 4.34 4.64 2nlfA1 ALA 32 HB3 -0.74 -0.06 -0.25 -0.04 1.41 0.32 2nlfA1 LYS 33 H -0.16 0.82 0.29 -0.55 8.42 8.82 2nlfA1 LYS 33 HA -0.10 0.20 0.88 -0.75 4.32 4.55 2nlfA1 LYS 33 HB2 -0.07 0.06 0.03 -0.04 1.87 1.85 2nlfA1 LYS 33 HB3 -0.05 -0.03 -0.09 -0.04 1.79 1.57 2nlfA1 LYS 33 HG2 -0.03 0.11 -0.06 -0.04 1.46 1.43 2nlfA1 LYS 33 HG3 -0.03 -0.07 -0.05 -0.04 1.46 1.27 2nlfA1 LYS 33 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 2nlfA1 LYS 33 HD3 -0.05 0.05 -0.30 -0.04 1.68 1.34 2nlfA1 LYS 33 HE2 -0.01 0.05 -0.10 -0.04 2.99 2.89 2nlfA1 LYS 33 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 2nlfA1 CYS 34 H -0.08 0.69 -0.14 -0.55 8.50 8.42 2nlfA1 CYS 34 HA -0.11 0.13 0.57 -0.75 4.58 4.42 2nlfA1 CYS 34 HB2 -0.08 -0.02 -0.35 -0.04 2.97 2.48 2nlfA1 CYS 34 HB3 -0.05 0.15 -0.25 -0.04 2.97 2.78 2nlfA1 CYS 35 H -0.05 0.76 0.14 -0.55 8.50 8.79 2nlfA1 CYS 35 HA -0.02 0.24 0.65 -0.75 4.58 4.69 2nlfA1 CYS 35 HB2 -0.02 0.03 0.09 -0.04 2.97 3.03 2nlfA1 CYS 35 HB3 -0.01 -0.04 -0.15 -0.04 2.97 2.73 2nlfA1 LYS 36 H -0.00 0.52 0.21 -0.55 8.42 8.59 2nlfA1 LYS 36 HA 0.00 0.28 0.68 -0.75 4.32 4.52 2nlfA1 LYS 36 HB2 -0.00 0.01 -0.00 -0.04 1.87 1.84 2nlfA1 LYS 36 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 2nlfA1 LYS 36 HG2 -0.01 0.10 -0.26 -0.04 1.46 1.26 2nlfA1 LYS 36 HG3 -0.01 -0.09 -0.61 -0.04 1.46 0.70 2nlfA1 LYS 36 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.59 2nlfA1 LYS 36 HD3 -0.00 -0.00 -0.06 -0.04 1.68 1.57 2nlfA1 LYS 36 HE2 -0.01 0.17 -0.21 -0.04 2.99 2.91 2nlfA1 LYS 36 HE3 -0.01 -0.08 -0.13 -0.04 2.99 2.73