============================================================================= 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 3.716 1.200 10.024 -99.200 -91.000 HIS 34 0.900 7.074 -1.248 -2.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1scoA12 GLY 1 HA2 0.04 -0.06 0.33 -0.51 4.01 3.81 1scoA12 GLY 1 HA3 0.03 -0.07 0.15 -0.51 4.01 3.62 1scoA12 VAL 2 H 0.04 0.53 0.31 -0.55 8.24 8.57 1scoA12 VAL 2 HA 0.01 0.09 0.79 -0.75 4.13 4.26 1scoA12 VAL 2 HB 0.01 -0.03 -0.04 -0.04 2.12 2.02 1scoA12 VAL 2 HG13 -0.01 -0.02 -0.13 -0.04 0.97 0.77 1scoA12 VAL 2 HG23 0.01 0.01 -0.19 -0.04 0.95 0.74 1scoA12 ILE 3 H -0.02 0.20 0.20 -0.55 8.25 8.08 1scoA12 ILE 3 HA -0.21 0.18 0.96 -0.75 4.18 4.35 1scoA12 ILE 3 HB -0.05 -0.03 0.02 -0.04 1.89 1.79 1scoA12 ILE 3 HG12 0.01 -0.01 -0.08 -0.04 1.49 1.37 1scoA12 ILE 3 HG13 0.02 0.00 -0.05 -0.04 1.21 1.14 1scoA12 ILE 3 HG23 -0.21 -0.00 -0.08 -0.04 0.93 0.60 1scoA12 ILE 3 HD13 0.12 0.03 -0.20 -0.04 0.88 0.80 1scoA12 ILE 4 H -0.23 0.68 0.34 -0.55 8.25 8.49 1scoA12 ILE 4 HA -0.06 0.13 0.65 -0.75 4.18 4.15 1scoA12 ILE 4 HB -0.04 -0.01 0.04 -0.04 1.89 1.84 1scoA12 ILE 4 HG12 -0.08 0.09 0.01 -0.04 1.49 1.48 1scoA12 ILE 4 HG13 -0.05 -0.17 0.03 -0.04 1.21 0.98 1scoA12 ILE 4 HG23 -0.03 0.03 -0.19 -0.04 0.93 0.69 1scoA12 ILE 4 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.76 1scoA12 ASN 5 H -0.04 0.20 0.04 -0.55 8.53 8.19 1scoA12 ASN 5 HA -0.04 0.12 0.70 -0.75 4.76 4.79 1scoA12 ASN 5 HB2 -0.02 0.01 0.20 -0.04 2.88 3.03 1scoA12 ASN 5 HB3 -0.01 0.03 0.10 -0.04 2.79 2.87 1scoA12 ASN 5 HD21 -0.01 0.01 0.01 -0.04 7.03 6.99 1scoA12 ASN 5 HD22 -0.01 0.02 -0.04 -0.04 7.74 7.67 1scoA12 VAL 6 H -0.03 0.22 0.06 -0.55 8.24 7.93 1scoA12 VAL 6 HA -0.01 0.16 0.84 -0.75 4.13 4.37 1scoA12 VAL 6 HB -0.01 -0.05 -0.03 -0.04 2.12 1.99 1scoA12 VAL 6 HG13 -0.00 0.03 -0.17 -0.04 0.97 0.78 1scoA12 VAL 6 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.67 1scoA12 LYS 7 H -0.00 0.11 0.11 -0.55 8.42 8.09 1scoA12 LYS 7 HA 0.01 0.25 0.58 -0.75 4.32 4.41 1scoA12 LYS 7 HB2 0.00 -0.06 0.22 -0.04 1.87 1.99 1scoA12 LYS 7 HB3 0.00 0.03 0.09 -0.04 1.79 1.87 1scoA12 LYS 7 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 1scoA12 LYS 7 HG3 0.00 -0.02 0.06 -0.04 1.46 1.47 1scoA12 LYS 7 HD2 0.01 0.08 0.04 -0.04 1.69 1.77 1scoA12 LYS 7 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 1scoA12 LYS 7 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 1scoA12 LYS 7 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1scoA12 CYS 8 H 0.01 0.43 0.24 -0.55 8.50 8.63 1scoA12 CYS 8 HA 0.01 0.06 0.38 -0.75 4.58 4.28 1scoA12 CYS 8 HB2 0.02 -0.11 -0.14 -0.04 2.97 2.69 1scoA12 CYS 8 HB3 0.02 0.07 -0.14 -0.04 2.97 2.88 1scoA12 LYS 9 H 0.01 0.02 0.08 -0.55 8.42 7.97 1scoA12 LYS 9 HA 0.01 0.22 0.69 -0.75 4.32 4.49 1scoA12 LYS 9 HB2 0.01 0.11 -0.09 -0.04 1.87 1.85 1scoA12 LYS 9 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 1scoA12 LYS 9 HG2 0.01 0.04 0.05 -0.04 1.46 1.52 1scoA12 LYS 9 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1scoA12 LYS 9 HD2 0.01 -0.03 -0.10 -0.04 1.69 1.53 1scoA12 LYS 9 HD3 0.01 -0.04 -0.37 -0.04 1.68 1.24 1scoA12 LYS 9 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1scoA12 LYS 9 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.89 1scoA12 ILE 10 H 0.01 0.09 0.15 -0.55 8.25 7.95 1scoA12 ILE 10 HA 0.01 0.26 0.95 -0.75 4.18 4.64 1scoA12 ILE 10 HB 0.01 -0.13 0.05 -0.04 1.89 1.78 1scoA12 ILE 10 HG12 0.01 0.07 0.06 -0.04 1.49 1.58 1scoA12 ILE 10 HG13 0.01 -0.16 0.15 -0.04 1.21 1.16 1scoA12 ILE 10 HG23 0.01 0.05 -0.02 -0.04 0.93 0.93 1scoA12 ILE 10 HD13 0.01 0.04 0.01 -0.04 0.88 0.90 1scoA12 SER 11 H 0.02 0.27 0.16 -0.55 8.46 8.36 1scoA12 SER 11 HA 0.03 0.06 0.28 -0.75 4.49 4.10 1scoA12 SER 11 HB2 0.03 0.12 0.11 -0.04 3.95 4.16 1scoA12 SER 11 HB3 0.02 0.04 0.18 -0.04 3.93 4.14 1scoA12 ARG 12 H 0.02 0.07 -0.21 -0.55 8.46 7.78 1scoA12 ARG 12 HA 0.02 0.14 0.43 -0.75 4.34 4.18 1scoA12 ARG 12 HB2 0.01 0.03 0.09 -0.04 1.90 1.99 1scoA12 ARG 12 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 1scoA12 ARG 12 HG2 0.01 0.03 -0.03 -0.04 1.67 1.64 1scoA12 ARG 12 HG3 0.01 -0.01 -0.12 -0.04 1.67 1.51 1scoA12 ARG 12 HD2 0.01 -0.01 0.05 -0.04 3.22 3.23 1scoA12 ARG 12 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 1scoA12 GLN 13 H 0.01 0.14 -0.24 -0.55 8.47 7.83 1scoA12 GLN 13 HA 0.01 0.09 0.38 -0.75 4.36 4.09 1scoA12 GLN 13 HB2 0.01 0.06 0.11 -0.04 2.15 2.28 1scoA12 GLN 13 HB3 0.01 -0.04 0.10 -0.04 2.02 2.05 1scoA12 GLN 13 HG2 0.01 0.09 0.08 -0.04 2.40 2.54 1scoA12 GLN 13 HG3 0.01 0.07 -0.29 -0.04 2.39 2.14 1scoA12 GLN 13 HE21 0.00 0.05 -0.01 -0.04 6.97 6.97 1scoA12 GLN 13 HE22 0.00 0.05 0.00 -0.04 7.69 7.70 1scoA12 CYS 14 H 0.02 0.28 -0.30 -0.55 8.50 7.95 1scoA12 CYS 14 HA 0.01 0.13 0.75 -0.75 4.58 4.72 1scoA12 CYS 14 HB2 0.03 0.06 -0.13 -0.04 2.97 2.88 1scoA12 CYS 14 HB3 0.02 -0.00 -0.05 -0.04 2.97 2.90 1scoA12 LEU 15 H 0.02 0.34 -0.19 -0.55 8.37 8.00 1scoA12 LEU 15 HA 0.02 0.00 0.47 -0.75 4.35 4.10 1scoA12 LEU 15 HB2 0.03 0.10 0.08 -0.04 1.64 1.80 1scoA12 LEU 15 HB3 0.02 0.05 0.20 -0.04 1.64 1.86 1scoA12 LEU 15 HG 0.00 0.00 -0.16 -0.04 1.64 1.45 1scoA12 LEU 15 HD13 0.01 -0.01 0.02 -0.04 0.93 0.90 1scoA12 LEU 15 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 1scoA12 GLU 16 H 0.01 0.37 -0.16 -0.55 8.60 8.27 1scoA12 GLU 16 HA 0.00 0.02 0.40 -0.75 4.29 3.96 1scoA12 GLU 16 HB2 0.00 0.09 0.11 -0.04 2.09 2.25 1scoA12 GLU 16 HB3 0.00 -0.02 -0.02 -0.04 1.99 1.91 1scoA12 GLU 16 HG2 0.00 -0.02 0.01 -0.04 2.34 2.29 1scoA12 GLU 16 HG3 0.00 -0.01 0.01 -0.04 2.34 2.30 1scoA12 PRO 17 HA -0.00 0.03 0.32 -0.51 4.44 4.28 1scoA12 PRO 17 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.23 1scoA12 PRO 17 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 1scoA12 PRO 17 HG2 0.00 0.12 0.05 -0.04 2.03 2.16 1scoA12 PRO 17 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1scoA12 PRO 17 HD2 0.01 0.03 -0.31 -0.04 3.68 3.37 1scoA12 PRO 17 HD3 0.00 0.10 0.11 -0.04 3.65 3.82 1scoA12 CYS 18 H 0.01 0.43 -0.36 -0.55 8.50 8.03 1scoA12 CYS 18 HA 0.01 0.01 0.39 -0.75 4.58 4.23 1scoA12 CYS 18 HB2 0.02 0.06 0.10 -0.04 2.97 3.11 1scoA12 CYS 18 HB3 0.02 0.01 0.00 -0.04 2.97 2.96 1scoA12 LYS 19 H -0.00 0.60 -0.17 -0.55 8.42 8.30 1scoA12 LYS 19 HA -0.02 0.02 0.47 -0.75 4.32 4.04 1scoA12 LYS 19 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1scoA12 LYS 19 HB3 -0.01 0.13 0.19 -0.04 1.79 2.06 1scoA12 LYS 19 HG2 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1scoA12 LYS 19 HG3 -0.02 -0.06 -0.02 -0.04 1.46 1.32 1scoA12 LYS 19 HD2 -0.01 -0.00 -0.15 -0.04 1.69 1.49 1scoA12 LYS 19 HD3 -0.01 0.03 -0.51 -0.04 1.68 1.15 1scoA12 LYS 19 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1scoA12 LYS 19 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.87 1scoA12 LYS 20 H -0.00 0.42 -0.09 -0.55 8.42 8.19 1scoA12 LYS 20 HA -0.01 -0.00 0.26 -0.75 4.32 3.82 1scoA12 LYS 20 HB2 -0.00 0.05 0.13 -0.04 1.87 2.00 1scoA12 LYS 20 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 1scoA12 LYS 20 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.39 1scoA12 LYS 20 HG3 -0.00 0.06 0.03 -0.04 1.46 1.51 1scoA12 LYS 20 HD2 -0.00 -0.03 -0.12 -0.04 1.69 1.50 1scoA12 LYS 20 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.59 1scoA12 LYS 20 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 1scoA12 LYS 20 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1scoA12 ALA 21 H -0.00 0.50 -0.18 -0.55 8.40 8.17 1scoA12 ALA 21 HA -0.00 -0.04 0.38 -0.75 4.34 3.93 1scoA12 ALA 21 HB3 -0.00 -0.01 0.01 -0.04 1.41 1.37 1scoA12 GLY 22 H -0.01 0.33 -0.24 -0.55 8.43 7.97 1scoA12 GLY 22 HA2 -0.02 0.08 0.30 -0.51 4.01 3.86 1scoA12 GLY 22 HA3 -0.01 0.07 0.83 -0.51 4.01 4.40 1scoA12 MET 23 H -0.01 0.31 0.20 -0.55 8.47 8.42 1scoA12 MET 23 HA 0.01 -0.01 0.78 -0.75 4.52 4.54 1scoA12 MET 23 HB2 0.01 -0.04 -0.14 -0.04 2.15 1.94 1scoA12 MET 23 HB3 0.04 0.07 0.05 -0.04 2.03 2.14 1scoA12 MET 23 HG2 0.01 -0.02 -0.20 -0.04 2.63 2.38 1scoA12 MET 23 HG3 0.02 -0.11 -0.02 -0.04 2.56 2.40 1scoA12 MET 23 HE3 0.01 -0.00 -0.17 -0.04 2.10 1.90 1scoA12 ARG 24 H 0.02 0.43 0.07 -0.55 8.46 8.43 1scoA12 ARG 24 HA -0.18 0.06 0.53 -0.75 4.34 4.00 1scoA12 ARG 24 HB2 -0.01 -0.02 -0.02 -0.04 1.90 1.81 1scoA12 ARG 24 HB3 0.14 0.04 -0.04 -0.04 1.80 1.90 1scoA12 ARG 24 HG2 0.11 -0.01 -0.03 -0.04 1.67 1.70 1scoA12 ARG 24 HG3 -0.77 -0.02 -0.06 -0.04 1.67 0.77 1scoA12 ARG 24 HD2 -0.18 0.03 0.06 -0.04 3.22 3.09 1scoA12 ARG 24 HD3 -0.05 -0.03 0.03 -0.04 3.22 3.13 1scoA12 PHE 25 H 0.14 0.29 0.08 -0.55 8.34 8.30 1scoA12 PHE 25 HA 0.01 0.18 0.78 -0.75 4.62 4.84 1scoA12 PHE 25 HB2 0.01 -0.03 -0.02 -0.04 3.15 3.08 1scoA12 PHE 25 HB3 0.01 -0.03 -0.02 -0.04 3.06 2.98 1scoA12 PHE 25 HD2 0.01 -0.04 -0.10 -0.04 7.28 7.11 1scoA12 PHE 25 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.29 1scoA12 PHE 25 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 1scoA12 GLY 26 H 0.18 0.20 0.05 -0.55 8.43 8.32 1scoA12 GLY 26 HA2 0.08 0.14 0.79 -0.51 4.01 4.52 1scoA12 GLY 26 HA3 0.06 0.01 0.26 -0.51 4.01 3.83 1scoA12 LYS 27 H 0.09 0.57 0.24 -0.55 8.42 8.77 1scoA12 LYS 27 HA 0.06 0.08 0.84 -0.75 4.32 4.54 1scoA12 LYS 27 HB2 0.03 0.01 0.07 -0.04 1.87 1.95 1scoA12 LYS 27 HB3 0.06 -0.01 -0.17 -0.04 1.79 1.64 1scoA12 LYS 27 HG2 0.08 0.24 0.06 -0.04 1.46 1.80 1scoA12 LYS 27 HG3 0.04 -0.03 -0.19 -0.04 1.46 1.24 1scoA12 LYS 27 HD2 -0.03 0.01 -0.10 -0.04 1.69 1.53 1scoA12 LYS 27 HD3 -0.03 -0.01 -0.07 -0.04 1.68 1.53 1scoA12 LYS 27 HE2 0.02 -0.04 -0.13 -0.04 2.99 2.80 1scoA12 LYS 27 HE3 0.05 0.02 -0.16 -0.04 2.99 2.85 1scoA12 CYS 28 H 0.04 0.16 0.20 -0.55 8.50 8.35 1scoA12 CYS 28 HA 0.11 0.15 0.95 -0.75 4.58 5.04 1scoA12 CYS 28 HB2 0.04 -0.05 -0.19 -0.04 2.97 2.73 1scoA12 CYS 28 HB3 0.04 -0.05 -0.22 -0.04 2.97 2.69 1scoA12 MET 29 H 0.15 0.68 0.24 -0.55 8.47 9.00 1scoA12 MET 29 HA 0.01 0.10 0.78 -0.75 4.52 4.66 1scoA12 MET 29 HB2 0.06 0.04 0.11 -0.04 2.15 2.31 1scoA12 MET 29 HB3 -0.03 0.03 -0.01 -0.04 2.03 1.98 1scoA12 MET 29 HG2 -0.15 -0.04 -0.20 -0.04 2.63 2.19 1scoA12 MET 29 HG3 -0.34 0.02 -0.06 -0.04 2.56 2.14 1scoA12 MET 29 HE3 -0.06 -0.00 0.01 -0.04 2.10 2.01 1scoA12 ASN 30 H 0.01 0.13 0.02 -0.55 8.53 8.15 1scoA12 ASN 30 HA 0.02 0.00 0.14 -0.75 4.76 4.17 1scoA12 ASN 30 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 1scoA12 ASN 30 HB3 0.01 -0.00 0.18 -0.04 2.79 2.93 1scoA12 ASN 30 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 1scoA12 ASN 30 HD22 0.01 0.00 -0.08 -0.04 7.74 7.63 1scoA12 GLY 31 H 0.03 0.06 0.02 -0.55 8.43 7.99 1scoA12 GLY 31 HA2 0.02 -0.03 0.42 -0.51 4.01 3.91 1scoA12 GLY 31 HA3 0.03 0.11 0.74 -0.51 4.01 4.38 1scoA12 LYS 32 H 0.07 0.34 0.15 -0.55 8.42 8.43 1scoA12 LYS 32 HA 0.00 0.27 1.01 -0.75 4.32 4.85 1scoA12 LYS 32 HB2 0.11 -0.03 0.04 -0.04 1.87 1.95 1scoA12 LYS 32 HB3 -0.07 0.17 0.20 -0.04 1.79 2.05 1scoA12 LYS 32 HG2 0.00 0.01 -0.13 -0.04 1.46 1.30 1scoA12 LYS 32 HG3 0.03 -0.06 -0.22 -0.04 1.46 1.16 1scoA12 LYS 32 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 1scoA12 LYS 32 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 1scoA12 LYS 32 HE2 0.04 0.00 -0.05 -0.04 2.99 2.94 1scoA12 LYS 32 HE3 0.04 0.00 -0.05 -0.04 2.99 2.94 1scoA12 CYS 33 H -0.07 0.29 0.39 -0.55 8.50 8.57 1scoA12 CYS 33 HA 0.09 0.06 1.05 -0.75 4.58 5.02 1scoA12 CYS 33 HB2 -0.02 -0.02 0.11 -0.04 2.97 3.00 1scoA12 CYS 33 HB3 0.00 0.08 0.00 -0.04 2.97 3.01 1scoA12 HIS 34 H 0.13 0.58 0.32 -0.55 8.41 8.90 1scoA12 HIS 34 HA 0.01 0.18 0.98 -0.75 4.63 5.05 1scoA12 HIS 34 HB2 0.01 -0.05 0.05 -0.04 3.26 3.23 1scoA12 HIS 34 HB3 0.01 0.05 -0.03 -0.04 3.20 3.18 1scoA12 HIS 34 HD2 0.00 0.05 -0.05 -0.04 6.97 6.92 1scoA12 HIS 34 HE1 0.00 -0.02 -0.13 -0.04 7.75 7.55 1scoA12 CYS 35 H 0.02 0.40 0.24 -0.55 8.50 8.61 1scoA12 CYS 35 HA 0.09 0.13 0.85 -0.75 4.58 4.90 1scoA12 CYS 35 HB2 0.03 -0.02 0.01 -0.04 2.97 2.94 1scoA12 CYS 35 HB3 0.05 0.12 0.16 -0.04 2.97 3.26 1scoA12 THR 36 H 0.11 0.38 0.25 -0.55 8.28 8.48 1scoA12 THR 36 HA 0.06 0.20 0.92 -0.75 4.39 4.82 1scoA12 THR 36 HB 0.09 0.14 0.09 -0.04 4.32 4.60 1scoA12 THR 36 HG23 0.06 -0.01 -0.21 -0.04 1.22 1.03 1scoA12 PRO 37 HA 0.02 0.09 0.33 -0.51 4.44 4.38 1scoA12 PRO 37 HB2 0.02 0.17 0.00 -0.04 2.28 2.43 1scoA12 PRO 37 HB3 0.02 0.00 0.05 -0.04 2.02 2.05 1scoA12 PRO 37 HG2 0.03 -0.02 0.07 -0.04 2.03 2.07 1scoA12 PRO 37 HG3 0.02 0.10 0.04 -0.04 2.03 2.15 1scoA12 PRO 37 HD2 0.05 0.14 0.23 -0.04 3.68 4.05 1scoA12 PRO 37 HD3 0.03 0.13 0.09 -0.04 3.65 3.87 1scoA12 LYS 38 H 0.01 0.51 0.24 -0.55 8.42 8.62 1scoA12 LYS 38 HA 0.01 0.17 0.67 -0.75 4.32 4.41 1scoA12 LYS 38 HB2 -0.03 -0.00 -0.17 -0.04 1.87 1.63 1scoA12 LYS 38 HB3 -0.01 0.12 0.01 -0.04 1.79 1.86 1scoA12 LYS 38 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1scoA12 LYS 38 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 1scoA12 LYS 38 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 1scoA12 LYS 38 HD3 -0.05 0.03 -0.04 -0.04 1.68 1.57 1scoA12 LYS 38 HE2 -0.03 0.06 -0.06 -0.04 2.99 2.92 1scoA12 LYS 38 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91