============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 25 1.000 3.965 0.015 10.033 -99.200 -91.000 HIS 34 0.900 7.361 -1.559 -1.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scoA16 GLY 1 HA2 0.02 -0.01 0.21 -0.51 4.01 3.71 1scoA16 GLY 1 HA3 0.04 -0.08 0.23 -0.51 4.01 3.69 1scoA16 VAL 2 H 0.03 0.39 0.13 -0.55 8.24 8.25 1scoA16 VAL 2 HA -0.01 0.11 0.86 -0.75 4.13 4.35 1scoA16 VAL 2 HB -0.01 0.07 0.18 -0.04 2.12 2.33 1scoA16 VAL 2 HG13 -0.02 -0.02 -0.08 -0.04 0.97 0.82 1scoA16 VAL 2 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 1scoA16 ILE 3 H -0.03 0.15 0.10 -0.55 8.25 7.92 1scoA16 ILE 3 HA -0.21 0.10 0.72 -0.75 4.18 4.03 1scoA16 ILE 3 HB -0.07 -0.02 0.07 -0.04 1.89 1.84 1scoA16 ILE 3 HG12 -0.01 -0.01 -0.03 -0.04 1.49 1.40 1scoA16 ILE 3 HG13 -0.22 0.01 -0.02 -0.04 1.21 0.94 1scoA16 ILE 3 HG23 -0.20 -0.01 -0.13 -0.04 0.93 0.55 1scoA16 ILE 3 HD13 0.05 -0.00 -0.16 -0.04 0.88 0.72 1scoA16 ILE 4 H -0.19 0.66 0.40 -0.55 8.25 8.58 1scoA16 ILE 4 HA -0.05 0.14 0.72 -0.75 4.18 4.23 1scoA16 ILE 4 HB -0.03 -0.03 0.04 -0.04 1.89 1.83 1scoA16 ILE 4 HG12 -0.05 0.08 -0.02 -0.04 1.49 1.45 1scoA16 ILE 4 HG13 -0.04 -0.16 -0.02 -0.04 1.21 0.95 1scoA16 ILE 4 HG23 -0.03 0.05 -0.21 -0.04 0.93 0.70 1scoA16 ILE 4 HD13 -0.01 0.01 -0.07 -0.04 0.88 0.76 1scoA16 ASN 5 H -0.03 0.20 0.04 -0.55 8.53 8.19 1scoA16 ASN 5 HA -0.04 0.14 0.72 -0.75 4.76 4.83 1scoA16 ASN 5 HB2 -0.02 0.00 0.18 -0.04 2.88 3.01 1scoA16 ASN 5 HB3 -0.02 0.03 0.12 -0.04 2.79 2.88 1scoA16 ASN 5 HD21 -0.03 0.01 -0.02 -0.04 7.03 6.96 1scoA16 ASN 5 HD22 -0.03 0.04 -0.10 -0.04 7.74 7.61 1scoA16 VAL 6 H -0.02 0.23 -0.03 -0.55 8.24 7.86 1scoA16 VAL 6 HA -0.01 0.17 0.85 -0.75 4.13 4.39 1scoA16 VAL 6 HB -0.01 -0.03 -0.03 -0.04 2.12 2.00 1scoA16 VAL 6 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.81 1scoA16 VAL 6 HG23 -0.01 -0.01 -0.20 -0.04 0.95 0.69 1scoA16 LYS 7 H -0.00 0.12 0.10 -0.55 8.42 8.08 1scoA16 LYS 7 HA 0.00 0.33 0.55 -0.75 4.32 4.45 1scoA16 LYS 7 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 1scoA16 LYS 7 HB3 0.00 -0.06 0.21 -0.04 1.79 1.90 1scoA16 LYS 7 HG2 0.01 0.06 -0.13 -0.04 1.46 1.36 1scoA16 LYS 7 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 1scoA16 LYS 7 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 1scoA16 LYS 7 HD3 0.00 -0.04 0.01 -0.04 1.68 1.61 1scoA16 LYS 7 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 1scoA16 LYS 7 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 1scoA16 CYS 8 H 0.01 0.46 0.22 -0.55 8.50 8.64 1scoA16 CYS 8 HA 0.01 0.05 0.41 -0.75 4.58 4.29 1scoA16 CYS 8 HB2 0.02 -0.08 -0.07 -0.04 2.97 2.80 1scoA16 CYS 8 HB3 0.02 0.08 -0.16 -0.04 2.97 2.87 1scoA16 LYS 9 H 0.01 0.01 0.14 -0.55 8.42 8.02 1scoA16 LYS 9 HA 0.01 0.19 0.54 -0.75 4.32 4.31 1scoA16 LYS 9 HB2 0.01 0.12 -0.06 -0.04 1.87 1.90 1scoA16 LYS 9 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 1scoA16 LYS 9 HG2 0.01 -0.05 -0.11 -0.04 1.46 1.27 1scoA16 LYS 9 HG3 0.01 0.02 0.08 -0.04 1.46 1.52 1scoA16 LYS 9 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1scoA16 LYS 9 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 1scoA16 LYS 9 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1scoA16 LYS 9 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1scoA16 ILE 10 H 0.01 0.04 0.16 -0.55 8.25 7.91 1scoA16 ILE 10 HA 0.01 0.27 0.89 -0.75 4.18 4.60 1scoA16 ILE 10 HB 0.01 -0.11 0.10 -0.04 1.89 1.84 1scoA16 ILE 10 HG12 0.01 0.06 0.02 -0.04 1.49 1.54 1scoA16 ILE 10 HG13 0.01 -0.19 0.10 -0.04 1.21 1.09 1scoA16 ILE 10 HG23 0.01 0.05 -0.10 -0.04 0.93 0.84 1scoA16 ILE 10 HD13 0.01 0.04 0.00 -0.04 0.88 0.89 1scoA16 SER 11 H 0.01 0.25 0.17 -0.55 8.46 8.35 1scoA16 SER 11 HA 0.03 0.08 0.35 -0.75 4.49 4.19 1scoA16 SER 11 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 1scoA16 SER 11 HB3 0.02 0.14 0.07 -0.04 3.93 4.12 1scoA16 ARG 12 H 0.01 0.08 -0.11 -0.55 8.46 7.89 1scoA16 ARG 12 HA 0.02 0.14 0.46 -0.75 4.34 4.21 1scoA16 ARG 12 HB2 0.01 0.02 0.10 -0.04 1.90 1.99 1scoA16 ARG 12 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 1scoA16 ARG 12 HG2 0.01 -0.01 0.02 -0.04 1.67 1.64 1scoA16 ARG 12 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 1scoA16 ARG 12 HD2 0.01 0.04 -0.03 -0.04 3.22 3.20 1scoA16 ARG 12 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 1scoA16 GLN 13 H 0.01 0.06 -0.32 -0.55 8.47 7.67 1scoA16 GLN 13 HA 0.01 0.11 0.31 -0.75 4.36 4.03 1scoA16 GLN 13 HB2 0.01 0.07 0.08 -0.04 2.15 2.27 1scoA16 GLN 13 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 1scoA16 GLN 13 HG2 0.01 0.10 0.09 -0.04 2.40 2.56 1scoA16 GLN 13 HG3 0.01 0.09 -0.31 -0.04 2.39 2.14 1scoA16 GLN 13 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 1scoA16 GLN 13 HE22 0.01 0.07 0.00 -0.04 7.69 7.72 1scoA16 CYS 14 H 0.02 0.27 -0.26 -0.55 8.50 7.98 1scoA16 CYS 14 HA 0.01 0.15 0.74 -0.75 4.58 4.73 1scoA16 CYS 14 HB2 0.03 0.03 -0.11 -0.04 2.97 2.89 1scoA16 CYS 14 HB3 0.03 0.00 -0.04 -0.04 2.97 2.92 1scoA16 LEU 15 H 0.02 0.33 -0.26 -0.55 8.37 7.92 1scoA16 LEU 15 HA 0.03 -0.00 0.49 -0.75 4.35 4.11 1scoA16 LEU 15 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 1scoA16 LEU 15 HB3 0.02 0.08 0.22 -0.04 1.64 1.92 1scoA16 LEU 15 HG 0.02 0.02 -0.19 -0.04 1.64 1.45 1scoA16 LEU 15 HD13 0.04 -0.02 0.00 -0.04 0.93 0.91 1scoA16 LEU 15 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.86 1scoA16 GLU 16 H 0.01 0.37 -0.18 -0.55 8.60 8.26 1scoA16 GLU 16 HA 0.01 0.02 0.34 -0.75 4.29 3.90 1scoA16 GLU 16 HB2 0.01 0.10 0.10 -0.04 2.09 2.26 1scoA16 GLU 16 HB3 0.01 -0.02 -0.02 -0.04 1.99 1.92 1scoA16 GLU 16 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 1scoA16 GLU 16 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 1scoA16 PRO 17 HA 0.00 0.04 0.37 -0.51 4.44 4.33 1scoA16 PRO 17 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 1scoA16 PRO 17 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 1scoA16 PRO 17 HG2 0.01 0.14 0.04 -0.04 2.03 2.18 1scoA16 PRO 17 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 1scoA16 PRO 17 HD2 0.01 0.04 -0.28 -0.04 3.68 3.41 1scoA16 PRO 17 HD3 0.01 0.09 0.10 -0.04 3.65 3.81 1scoA16 CYS 18 H 0.01 0.41 -0.40 -0.55 8.50 7.97 1scoA16 CYS 18 HA 0.00 -0.00 0.35 -0.75 4.58 4.17 1scoA16 CYS 18 HB2 0.03 0.02 0.12 -0.04 2.97 3.10 1scoA16 CYS 18 HB3 0.02 0.02 0.03 -0.04 2.97 3.00 1scoA16 LYS 19 H 0.01 0.63 -0.03 -0.55 8.42 8.47 1scoA16 LYS 19 HA -0.00 0.08 0.41 -0.75 4.32 4.04 1scoA16 LYS 19 HB2 0.01 -0.02 0.05 -0.04 1.87 1.86 1scoA16 LYS 19 HB3 0.02 -0.02 0.07 -0.04 1.79 1.81 1scoA16 LYS 19 HG2 0.01 0.19 0.11 -0.04 1.46 1.73 1scoA16 LYS 19 HG3 0.00 0.00 -0.22 -0.04 1.46 1.20 1scoA16 LYS 19 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1scoA16 LYS 19 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.56 1scoA16 LYS 19 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1scoA16 LYS 19 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.87 1scoA16 LYS 20 H 0.00 0.39 -0.26 -0.55 8.42 8.00 1scoA16 LYS 20 HA -0.00 -0.01 0.27 -0.75 4.32 3.82 1scoA16 LYS 20 HB2 0.00 0.01 0.07 -0.04 1.87 1.91 1scoA16 LYS 20 HB3 -0.00 0.03 0.13 -0.04 1.79 1.90 1scoA16 LYS 20 HG2 -0.00 0.04 -0.21 -0.04 1.46 1.24 1scoA16 LYS 20 HG3 -0.00 -0.04 -0.00 -0.04 1.46 1.38 1scoA16 LYS 20 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 1scoA16 LYS 20 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 1scoA16 LYS 20 HE2 0.00 0.01 -0.08 -0.04 2.99 2.89 1scoA16 LYS 20 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 1scoA16 ALA 21 H -0.01 0.50 -0.11 -0.55 8.40 8.24 1scoA16 ALA 21 HA -0.01 -0.03 0.37 -0.75 4.34 3.92 1scoA16 ALA 21 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 1scoA16 GLY 22 H -0.02 0.29 -0.19 -0.55 8.43 7.97 1scoA16 GLY 22 HA2 -0.02 0.11 0.25 -0.51 4.01 3.84 1scoA16 GLY 22 HA3 -0.02 0.06 0.78 -0.51 4.01 4.31 1scoA16 MET 23 H -0.03 0.34 0.18 -0.55 8.47 8.41 1scoA16 MET 23 HA -0.09 -0.05 0.83 -0.75 4.52 4.46 1scoA16 MET 23 HB2 -0.02 -0.03 -0.18 -0.04 2.15 1.88 1scoA16 MET 23 HB3 -0.05 0.04 -0.15 -0.04 2.03 1.83 1scoA16 MET 23 HG2 -0.03 -0.11 -0.32 -0.04 2.63 2.13 1scoA16 MET 23 HG3 -0.01 -0.03 0.00 -0.04 2.56 2.48 1scoA16 MET 23 HE3 -0.01 -0.00 -0.10 -0.04 2.10 1.94 1scoA16 ARG 24 H -0.27 0.49 0.12 -0.55 8.46 8.25 1scoA16 ARG 24 HA -0.14 0.10 0.41 -0.75 4.34 3.96 1scoA16 ARG 24 HB2 -0.30 -0.06 -0.02 -0.04 1.90 1.48 1scoA16 ARG 24 HB3 -0.99 0.05 -0.03 -0.04 1.80 0.79 1scoA16 ARG 24 HG2 -0.10 -0.02 0.01 -0.04 1.67 1.52 1scoA16 ARG 24 HG3 -0.10 -0.00 0.03 -0.04 1.67 1.56 1scoA16 ARG 24 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 1scoA16 ARG 24 HD3 -0.19 0.02 0.02 -0.04 3.22 3.03 1scoA16 PHE 25 H -0.26 0.30 0.08 -0.55 8.34 7.90 1scoA16 PHE 25 HA 0.01 0.19 0.82 -0.75 4.62 4.88 1scoA16 PHE 25 HB2 0.01 -0.05 -0.07 -0.04 3.15 3.00 1scoA16 PHE 25 HB3 0.01 -0.01 0.01 -0.04 3.06 3.02 1scoA16 PHE 25 HD2 0.01 0.08 -0.10 -0.04 7.28 7.23 1scoA16 PHE 25 HE2 0.00 0.02 -0.06 -0.04 7.38 7.29 1scoA16 PHE 25 HZ 0.00 -0.00 -0.05 -0.04 7.32 7.23 1scoA16 GLY 26 H 0.17 0.23 0.09 -0.55 8.43 8.37 1scoA16 GLY 26 HA2 0.08 0.17 0.80 -0.51 4.01 4.55 1scoA16 GLY 26 HA3 0.07 -0.00 0.31 -0.51 4.01 3.87 1scoA16 LYS 27 H 0.10 0.59 0.20 -0.55 8.42 8.76 1scoA16 LYS 27 HA 0.04 0.11 0.88 -0.75 4.32 4.60 1scoA16 LYS 27 HB2 0.05 -0.01 -0.13 -0.04 1.87 1.74 1scoA16 LYS 27 HB3 0.08 0.08 0.12 -0.04 1.79 2.03 1scoA16 LYS 27 HG2 -0.06 0.00 -0.10 -0.04 1.46 1.27 1scoA16 LYS 27 HG3 -0.02 -0.02 -0.35 -0.04 1.46 1.03 1scoA16 LYS 27 HD2 -0.04 0.00 -0.06 -0.04 1.69 1.55 1scoA16 LYS 27 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 1scoA16 LYS 27 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1scoA16 LYS 27 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 1scoA16 CYS 28 H 0.03 0.17 0.15 -0.55 8.50 8.31 1scoA16 CYS 28 HA 0.10 0.19 1.02 -0.75 4.58 5.13 1scoA16 CYS 28 HB2 0.04 -0.03 -0.19 -0.04 2.97 2.74 1scoA16 CYS 28 HB3 0.03 -0.10 -0.32 -0.04 2.97 2.54 1scoA16 MET 29 H 0.10 0.60 0.22 -0.55 8.47 8.84 1scoA16 MET 29 HA 0.01 0.11 0.77 -0.75 4.52 4.66 1scoA16 MET 29 HB2 0.07 0.01 0.03 -0.04 2.15 2.21 1scoA16 MET 29 HB3 0.01 0.04 -0.03 -0.04 2.03 2.01 1scoA16 MET 29 HG2 -0.04 0.03 -0.08 -0.04 2.63 2.50 1scoA16 MET 29 HG3 -0.06 -0.05 -0.30 -0.04 2.56 2.11 1scoA16 MET 29 HE3 -0.13 0.00 -0.07 -0.04 2.10 1.85 1scoA16 ASN 30 H 0.01 0.12 0.04 -0.55 8.53 8.16 1scoA16 ASN 30 HA 0.02 0.03 0.15 -0.75 4.76 4.21 1scoA16 ASN 30 HB2 0.01 -0.01 0.13 -0.04 2.88 2.98 1scoA16 ASN 30 HB3 0.01 -0.01 0.19 -0.04 2.79 2.94 1scoA16 ASN 30 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 1scoA16 ASN 30 HD22 0.01 -0.00 -0.07 -0.04 7.74 7.63 1scoA16 GLY 31 H 0.02 0.14 0.06 -0.55 8.43 8.11 1scoA16 GLY 31 HA2 0.02 -0.03 0.43 -0.51 4.01 3.91 1scoA16 GLY 31 HA3 0.02 0.08 0.67 -0.51 4.01 4.28 1scoA16 LYS 32 H 0.05 0.29 0.14 -0.55 8.42 8.35 1scoA16 LYS 32 HA 0.00 0.30 0.98 -0.75 4.32 4.85 1scoA16 LYS 32 HB2 0.05 -0.04 0.04 -0.04 1.87 1.88 1scoA16 LYS 32 HB3 -0.06 0.14 0.21 -0.04 1.79 2.04 1scoA16 LYS 32 HG2 -0.01 -0.00 -0.07 -0.04 1.46 1.33 1scoA16 LYS 32 HG3 0.02 -0.09 -0.38 -0.04 1.46 0.96 1scoA16 LYS 32 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 1scoA16 LYS 32 HD3 -0.01 0.01 -0.05 -0.04 1.68 1.59 1scoA16 LYS 32 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.89 1scoA16 LYS 32 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 1scoA16 CYS 33 H -0.05 0.41 0.41 -0.55 8.50 8.72 1scoA16 CYS 33 HA 0.13 0.11 1.08 -0.75 4.58 5.15 1scoA16 CYS 33 HB2 -0.00 -0.03 0.07 -0.04 2.97 2.98 1scoA16 CYS 33 HB3 0.03 0.05 -0.03 -0.04 2.97 2.98 1scoA16 HIS 34 H 0.18 0.63 0.31 -0.55 8.41 8.99 1scoA16 HIS 34 HA 0.02 0.16 0.90 -0.75 4.63 4.95 1scoA16 HIS 34 HB2 0.03 0.01 0.12 -0.04 3.26 3.38 1scoA16 HIS 34 HB3 0.03 0.03 -0.07 -0.04 3.20 3.15 1scoA16 HIS 34 HD2 0.01 -0.05 -0.32 -0.04 6.97 6.56 1scoA16 HIS 34 HE1 0.01 0.00 -0.09 -0.04 7.75 7.64 1scoA16 CYS 35 H 0.02 0.64 0.24 -0.55 8.50 8.86 1scoA16 CYS 35 HA 0.06 0.14 0.95 -0.75 4.58 4.97 1scoA16 CYS 35 HB2 0.00 0.05 0.12 -0.04 2.97 3.10 1scoA16 CYS 35 HB3 0.01 0.04 0.02 -0.04 2.97 3.00 1scoA16 THR 36 H 0.04 0.38 0.13 -0.55 8.28 8.28 1scoA16 THR 36 HA 0.01 0.14 0.70 -0.75 4.39 4.49 1scoA16 THR 36 HB -0.08 -0.15 0.12 -0.04 4.32 4.17 1scoA16 THR 36 HG23 0.02 0.06 -0.04 -0.04 1.22 1.22 1scoA16 PRO 37 HA -0.07 0.06 0.26 -0.51 4.44 4.18 1scoA16 PRO 37 HB2 -0.05 0.19 -0.00 -0.04 2.28 2.38 1scoA16 PRO 37 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 1scoA16 PRO 37 HG2 -0.05 0.03 0.06 -0.04 2.03 2.03 1scoA16 PRO 37 HG3 -0.02 0.07 0.02 -0.04 2.03 2.06 1scoA16 PRO 37 HD2 -0.02 0.08 0.23 -0.04 3.68 3.92 1scoA16 PRO 37 HD3 -0.02 0.18 0.19 -0.04 3.65 3.97 1scoA16 LYS 38 H -0.08 0.46 0.26 -0.55 8.42 8.50 1scoA16 LYS 38 HA -0.15 0.14 0.61 -0.75 4.32 4.16 1scoA16 LYS 38 HB2 -0.10 -0.00 -0.09 -0.04 1.87 1.63 1scoA16 LYS 38 HB3 -0.06 0.11 0.07 -0.04 1.79 1.87 1scoA16 LYS 38 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.39 1scoA16 LYS 38 HG3 -0.08 -0.02 0.04 -0.04 1.46 1.37 1scoA16 LYS 38 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 1scoA16 LYS 38 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 1scoA16 LYS 38 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 1scoA16 LYS 38 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89