============================================================================= 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. HIS 5 0.900 25.936 4.389 -1.793 -99.200 -91.000 PHE 27 1.000 27.367 1.397 -8.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1iA6 ARG 1 HA 0.00 -0.10 0.20 -0.75 4.34 3.69 2k1iA6 ARG 1 HB2 0.00 -0.03 0.01 -0.04 1.90 1.84 2k1iA6 ARG 1 HB3 0.00 0.06 -0.07 -0.04 1.80 1.76 2k1iA6 ARG 1 HG2 0.00 -0.01 0.03 -0.04 1.67 1.65 2k1iA6 ARG 1 HG3 0.00 -0.01 0.03 -0.04 1.67 1.65 2k1iA6 ARG 1 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.17 2k1iA6 ARG 1 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 2k1iA6 ARG 2 H 0.00 0.06 0.07 -0.55 8.46 8.04 2k1iA6 ARG 2 HA 0.00 0.08 0.59 -0.75 4.34 4.26 2k1iA6 ARG 2 HB2 0.01 -0.01 0.05 -0.04 1.90 1.90 2k1iA6 ARG 2 HB3 0.01 -0.02 0.06 -0.04 1.80 1.81 2k1iA6 ARG 2 HG2 0.00 0.02 0.01 -0.04 1.67 1.67 2k1iA6 ARG 2 HG3 0.00 -0.02 0.02 -0.04 1.67 1.63 2k1iA6 ARG 2 HD2 0.00 0.01 0.00 -0.04 3.22 3.20 2k1iA6 ARG 2 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 2k1iA6 THR 3 H 0.01 0.07 0.19 -0.55 8.28 8.00 2k1iA6 THR 3 HA 0.01 0.10 0.52 -0.75 4.39 4.27 2k1iA6 THR 3 HB 0.01 0.03 0.02 -0.04 4.32 4.35 2k1iA6 THR 3 HG23 0.00 0.02 0.06 -0.04 1.22 1.26 2k1iA6 CYS 4 H 0.03 0.25 0.25 -0.55 8.50 8.48 2k1iA6 CYS 4 HA 0.04 0.16 0.75 -0.75 4.58 4.78 2k1iA6 CYS 4 HB2 0.01 -0.04 -0.10 -0.04 2.97 2.81 2k1iA6 CYS 4 HB3 0.02 0.06 -0.00 -0.04 2.97 3.01 2k1iA6 HIS 5 H 0.07 0.69 0.36 -0.55 8.41 8.98 2k1iA6 HIS 5 HA -0.03 0.13 0.68 -0.75 4.63 4.66 2k1iA6 HIS 5 HB2 -0.03 0.05 -0.20 -0.04 3.26 3.04 2k1iA6 HIS 5 HB3 -0.02 0.00 -0.08 -0.04 3.20 3.05 2k1iA6 HIS 5 HD2 -0.05 0.05 0.07 -0.04 6.97 6.98 2k1iA6 HIS 5 HE1 -0.18 0.03 -0.02 -0.04 7.75 7.54 2k1iA6 CYS 6 H -1.57 0.19 0.08 -0.55 8.50 6.65 2k1iA6 CYS 6 HA -0.07 0.35 0.79 -0.75 4.58 4.89 2k1iA6 CYS 6 HB2 -0.38 -0.01 0.03 -0.04 2.97 2.57 2k1iA6 CYS 6 HB3 -0.10 -0.02 -0.17 -0.04 2.97 2.64 2k1iA6 ARG 7 H 0.09 0.73 0.17 -0.55 8.46 8.89 2k1iA6 ARG 7 HA 0.06 0.11 0.70 -0.75 4.34 4.45 2k1iA6 ARG 7 HB2 0.11 -0.04 0.02 -0.04 1.90 1.95 2k1iA6 ARG 7 HB3 0.21 0.07 -0.19 -0.04 1.80 1.85 2k1iA6 ARG 7 HG2 0.17 0.01 -0.16 -0.04 1.67 1.65 2k1iA6 ARG 7 HG3 0.10 -0.02 -0.43 -0.04 1.67 1.27 2k1iA6 ARG 7 HD2 0.05 -0.08 -0.04 -0.04 3.22 3.12 2k1iA6 ARG 7 HD3 0.04 0.11 -0.01 -0.04 3.22 3.32 2k1iA6 SER 8 H 0.43 0.19 0.16 -0.55 8.46 8.69 2k1iA6 SER 8 HA 0.13 0.08 0.52 -0.75 4.49 4.47 2k1iA6 SER 8 HB2 0.06 0.04 0.09 -0.04 3.95 4.09 2k1iA6 SER 8 HB3 0.11 0.08 0.18 -0.04 3.93 4.26 2k1iA6 ARG 9 H 0.11 0.04 -0.20 -0.55 8.46 7.86 2k1iA6 ARG 9 HA 0.05 0.20 0.90 -0.75 4.34 4.74 2k1iA6 ARG 9 HB2 0.04 0.01 -0.07 -0.04 1.90 1.85 2k1iA6 ARG 9 HB3 0.04 -0.05 0.10 -0.04 1.80 1.86 2k1iA6 ARG 9 HG2 0.03 -0.02 -0.37 -0.04 1.67 1.26 2k1iA6 ARG 9 HG3 0.03 0.06 -0.04 -0.04 1.67 1.67 2k1iA6 ARG 9 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 2k1iA6 ARG 9 HD3 0.02 0.00 -0.07 -0.04 3.22 3.12 2k1iA6 CYS 10 H 0.04 0.23 0.06 -0.55 8.50 8.28 2k1iA6 CYS 10 HA 0.04 0.02 0.78 -0.75 4.58 4.67 2k1iA6 CYS 10 HB2 0.03 -0.05 0.09 -0.04 2.97 3.01 2k1iA6 CYS 10 HB3 0.03 0.38 -0.04 -0.04 2.97 3.30 2k1iA6 LEU 11 H 0.01 0.07 0.11 -0.55 8.37 8.02 2k1iA6 LEU 11 HA 0.01 0.13 0.42 -0.75 4.35 4.16 2k1iA6 LEU 11 HB2 0.00 -0.01 0.10 -0.04 1.64 1.69 2k1iA6 LEU 11 HB3 0.00 -0.15 0.17 -0.04 1.64 1.63 2k1iA6 LEU 11 HG 0.00 0.04 0.00 -0.04 1.64 1.65 2k1iA6 LEU 11 HD13 0.01 -0.00 -0.09 -0.04 0.93 0.80 2k1iA6 LEU 11 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87 2k1iA6 ARG 12 H 0.00 0.10 0.13 -0.55 8.46 8.14 2k1iA6 ARG 12 HA 0.01 0.16 0.35 -0.75 4.34 4.10 2k1iA6 ARG 12 HB2 0.00 -0.07 0.11 -0.04 1.90 1.90 2k1iA6 ARG 12 HB3 0.00 0.06 -0.02 -0.04 1.80 1.80 2k1iA6 ARG 12 HG2 0.00 0.06 0.03 -0.04 1.67 1.72 2k1iA6 ARG 12 HG3 0.00 -0.05 0.07 -0.04 1.67 1.66 2k1iA6 ARG 12 HD2 0.00 -0.02 0.03 -0.04 3.22 3.18 2k1iA6 ARG 12 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2k1iA6 ARG 13 H 0.00 -0.02 -0.16 -0.55 8.46 7.73 2k1iA6 ARG 13 HA 0.00 0.08 0.34 -0.75 4.34 4.00 2k1iA6 ARG 13 HB2 -0.00 -0.03 0.06 -0.04 1.90 1.89 2k1iA6 ARG 13 HB3 -0.00 -0.04 -0.04 -0.04 1.80 1.68 2k1iA6 ARG 13 HG2 -0.00 0.03 -0.19 -0.04 1.67 1.47 2k1iA6 ARG 13 HG3 -0.00 0.02 0.04 -0.04 1.67 1.68 2k1iA6 ARG 13 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2k1iA6 ARG 13 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.08 2k1iA6 GLU 14 H 0.01 -0.01 -0.59 -0.55 8.60 7.46 2k1iA6 GLU 14 HA 0.01 0.26 0.68 -0.75 4.29 4.49 2k1iA6 GLU 14 HB2 0.02 -0.13 0.03 -0.04 2.09 1.97 2k1iA6 GLU 14 HB3 0.03 0.01 -0.18 -0.04 1.99 1.82 2k1iA6 GLU 14 HG2 0.01 -0.01 -0.16 -0.04 2.34 2.14 2k1iA6 GLU 14 HG3 0.01 0.09 -0.32 -0.04 2.34 2.08 2k1iA6 SER 15 H 0.01 0.61 0.27 -0.55 8.46 8.81 2k1iA6 SER 15 HA 0.01 0.09 0.55 -0.75 4.49 4.39 2k1iA6 SER 15 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2k1iA6 SER 15 HB3 0.01 0.01 -0.04 -0.04 3.93 3.87 2k1iA6 ASN 16 H 0.02 0.14 0.15 -0.55 8.53 8.29 2k1iA6 ASN 16 HA 0.02 0.03 0.47 -0.75 4.76 4.53 2k1iA6 ASN 16 HB2 0.02 0.02 0.11 -0.04 2.88 2.98 2k1iA6 ASN 16 HB3 0.01 -0.02 0.16 -0.04 2.79 2.91 2k1iA6 ASN 16 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 2k1iA6 ASN 16 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 2k1iA6 SER 17 H 0.02 0.50 0.52 -0.55 8.46 8.95 2k1iA6 SER 17 HA 0.01 0.11 0.79 -0.75 4.49 4.65 2k1iA6 SER 17 HB2 0.01 -0.05 0.01 -0.04 3.95 3.88 2k1iA6 SER 17 HB3 0.01 -0.07 0.04 -0.04 3.93 3.88 2k1iA6 GLY 18 H 0.02 0.64 0.33 -0.55 8.43 8.88 2k1iA6 GLY 18 HA2 0.01 0.17 0.61 -0.51 4.01 4.29 2k1iA6 GLY 18 HA3 0.01 -0.00 0.39 -0.51 4.01 3.89 2k1iA6 SER 19 H 0.01 0.25 0.23 -0.55 8.46 8.40 2k1iA6 SER 19 HA 0.03 0.05 1.08 -0.75 4.49 4.89 2k1iA6 SER 19 HB2 0.01 0.03 -0.09 -0.04 3.95 3.85 2k1iA6 SER 19 HB3 0.01 -0.02 0.04 -0.04 3.93 3.91 2k1iA6 CYS 20 H 0.05 0.88 0.36 -0.55 8.50 9.25 2k1iA6 CYS 20 HA 0.02 0.16 0.82 -0.75 4.58 4.83 2k1iA6 CYS 20 HB2 0.05 0.00 -0.13 -0.04 2.97 2.85 2k1iA6 CYS 20 HB3 0.02 0.06 -0.08 -0.04 2.97 2.92 2k1iA6 ASN 21 H 0.03 0.20 0.10 -0.55 8.53 8.31 2k1iA6 ASN 21 HA 0.01 0.27 0.94 -0.75 4.76 5.22 2k1iA6 ASN 21 HB2 -0.00 -0.01 -0.07 -0.04 2.88 2.75 2k1iA6 ASN 21 HB3 -0.01 0.04 -0.08 -0.04 2.79 2.69 2k1iA6 ASN 21 HD21 -0.00 0.02 -0.02 -0.04 7.03 7.00 2k1iA6 ASN 21 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 2k1iA6 ILE 22 H 0.11 0.64 0.12 -0.55 8.25 8.57 2k1iA6 ILE 22 HA 0.07 0.12 0.90 -0.75 4.18 4.52 2k1iA6 ILE 22 HB 0.39 0.03 0.02 -0.04 1.89 2.29 2k1iA6 ILE 22 HG12 0.05 0.07 -0.15 -0.04 1.49 1.41 2k1iA6 ILE 22 HG13 0.14 -0.15 -0.64 -0.04 1.21 0.52 2k1iA6 ILE 22 HG23 0.06 0.01 -0.05 -0.04 0.93 0.91 2k1iA6 ILE 22 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.68 2k1iA6 ASN 23 H 0.05 0.20 0.12 -0.55 8.53 8.36 2k1iA6 ASN 23 HA 0.03 0.06 0.33 -0.75 4.76 4.43 2k1iA6 ASN 23 HB2 0.12 0.13 -0.15 -0.04 2.88 2.94 2k1iA6 ASN 23 HB3 0.05 0.03 0.25 -0.04 2.79 3.07 2k1iA6 ASN 23 HD21 0.03 0.01 0.09 -0.04 7.03 7.12 2k1iA6 ASN 23 HD22 0.03 0.03 0.04 -0.04 7.74 7.79 2k1iA6 GLY 24 H 0.01 0.04 -0.53 -0.55 8.43 7.40 2k1iA6 GLY 24 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.69 2k1iA6 GLY 24 HA3 -0.02 0.13 0.46 -0.51 4.01 4.07 2k1iA6 ARG 25 H -0.04 0.30 -0.83 -0.55 8.46 7.34 2k1iA6 ARG 25 HA -0.23 0.02 0.47 -0.75 4.34 3.84 2k1iA6 ARG 25 HB2 -0.18 0.13 0.09 -0.04 1.90 1.90 2k1iA6 ARG 25 HB3 -0.91 -0.03 -0.07 -0.04 1.80 0.75 2k1iA6 ARG 25 HG2 -0.12 -0.02 0.03 -0.04 1.67 1.52 2k1iA6 ARG 25 HG3 -0.03 0.11 0.03 -0.04 1.67 1.74 2k1iA6 ARG 25 HD2 0.11 -0.04 -0.00 -0.04 3.22 3.26 2k1iA6 ARG 25 HD3 0.06 -0.01 0.02 -0.04 3.22 3.24 2k1iA6 ILE 26 H -0.33 0.13 0.18 -0.55 8.25 7.67 2k1iA6 ILE 26 HA -0.19 0.15 0.78 -0.75 4.18 4.17 2k1iA6 ILE 26 HB -0.15 -0.04 0.19 -0.04 1.89 1.85 2k1iA6 ILE 26 HG12 -0.13 0.01 0.10 -0.04 1.49 1.43 2k1iA6 ILE 26 HG13 -0.08 -0.01 0.03 -0.04 1.21 1.11 2k1iA6 ILE 26 HG23 -0.06 0.00 -0.09 -0.04 0.93 0.74 2k1iA6 ILE 26 HD13 -0.08 0.02 -0.15 -0.04 0.88 0.63 2k1iA6 PHE 27 H -0.04 0.62 0.32 -0.55 8.34 8.68 2k1iA6 PHE 27 HA -0.00 0.10 0.64 -0.75 4.62 4.61 2k1iA6 PHE 27 HB2 -0.04 0.01 -0.15 -0.04 3.15 2.92 2k1iA6 PHE 27 HB3 -0.03 -0.11 -0.52 -0.04 3.06 2.36 2k1iA6 PHE 27 HD2 -0.01 -0.16 -0.10 -0.04 7.28 6.98 2k1iA6 PHE 27 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 2k1iA6 PHE 27 HZ 0.01 0.00 -0.05 -0.04 7.32 7.25 2k1iA6 SER 28 H 0.19 0.33 -0.26 -0.55 8.46 8.17 2k1iA6 SER 28 HA 0.05 0.11 0.87 -0.75 4.49 4.77 2k1iA6 SER 28 HB2 0.07 0.10 0.14 -0.04 3.95 4.22 2k1iA6 SER 28 HB3 0.04 0.04 0.03 -0.04 3.93 4.01 2k1iA6 LEU 29 H 0.03 0.47 0.05 -0.55 8.37 8.37 2k1iA6 LEU 29 HA 0.01 0.25 0.66 -0.75 4.35 4.51 2k1iA6 LEU 29 HB2 0.01 -0.00 -0.24 -0.04 1.64 1.37 2k1iA6 LEU 29 HB3 0.01 -0.20 -0.12 -0.04 1.64 1.29 2k1iA6 LEU 29 HG 0.01 -0.03 -0.29 -0.04 1.64 1.29 2k1iA6 LEU 29 HD13 -0.01 0.05 -0.15 -0.04 0.93 0.78 2k1iA6 LEU 29 HD23 0.00 0.00 -0.12 -0.04 0.89 0.73 2k1iA6 CYS 30 H 0.04 0.62 0.41 -0.55 8.50 9.02 2k1iA6 CYS 30 HA 0.03 0.09 1.12 -0.75 4.58 5.06 2k1iA6 CYS 30 HB2 0.05 -0.10 -0.05 -0.04 2.97 2.83 2k1iA6 CYS 30 HB3 0.03 0.15 -0.44 -0.04 2.97 2.67 2k1iA6 CYS 31 H 0.02 0.60 0.28 -0.55 8.50 8.85 2k1iA6 CYS 31 HA 0.02 0.20 0.96 -0.75 4.58 5.01 2k1iA6 CYS 31 HB2 0.01 0.02 0.01 -0.04 2.97 2.97 2k1iA6 CYS 31 HB3 0.01 -0.06 0.15 -0.04 2.97 3.03 2k1iA6 ARG 32 H 0.01 0.25 0.14 -0.55 8.46 8.31 2k1iA6 ARG 32 HA 0.01 0.27 0.80 -0.75 4.34 4.67 2k1iA6 ARG 32 HB2 0.01 0.02 -0.12 -0.04 1.90 1.77 2k1iA6 ARG 32 HB3 0.01 -0.03 0.08 -0.04 1.80 1.82 2k1iA6 ARG 32 HG2 0.00 -0.05 0.09 -0.04 1.67 1.67 2k1iA6 ARG 32 HG3 0.00 0.20 0.15 -0.04 1.67 1.99 2k1iA6 ARG 32 HD2 -0.00 -0.03 0.03 -0.04 3.22 3.17 2k1iA6 ARG 32 HD3 -0.00 -0.02 -0.03 -0.04 3.22 3.13