============================================================================= 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 25.295 4.971 -1.538 -99.200 -91.000 PHE 27 1.000 27.410 1.312 -8.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1iA4 ARG 1 HA 0.01 -0.00 0.11 -0.75 4.34 3.70 2k1iA4 ARG 1 HB2 0.01 -0.06 0.09 -0.04 1.90 1.90 2k1iA4 ARG 1 HB3 0.01 -0.15 0.18 -0.04 1.80 1.80 2k1iA4 ARG 1 HG2 0.01 0.12 0.05 -0.04 1.67 1.81 2k1iA4 ARG 1 HG3 0.01 -0.08 0.06 -0.04 1.67 1.62 2k1iA4 ARG 1 HD2 0.01 -0.04 0.05 -0.04 3.22 3.19 2k1iA4 ARG 1 HD3 0.01 0.03 0.03 -0.04 3.22 3.25 2k1iA4 ARG 2 H 0.01 0.06 0.09 -0.55 8.46 8.06 2k1iA4 ARG 2 HA 0.01 0.08 0.40 -0.75 4.34 4.08 2k1iA4 ARG 2 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 2k1iA4 ARG 2 HB3 0.01 -0.06 0.11 -0.04 1.80 1.82 2k1iA4 ARG 2 HG2 0.01 0.02 -0.17 -0.04 1.67 1.48 2k1iA4 ARG 2 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 2k1iA4 ARG 2 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2k1iA4 ARG 2 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2k1iA4 THR 3 H 0.01 -0.02 -0.10 -0.55 8.28 7.62 2k1iA4 THR 3 HA 0.03 0.11 0.70 -0.75 4.39 4.48 2k1iA4 THR 3 HB 0.02 -0.06 0.09 -0.04 4.32 4.32 2k1iA4 THR 3 HG23 0.02 0.00 -0.13 -0.04 1.22 1.07 2k1iA4 CYS 4 H 0.05 0.22 0.21 -0.55 8.50 8.43 2k1iA4 CYS 4 HA 0.05 0.15 0.72 -0.75 4.58 4.75 2k1iA4 CYS 4 HB2 0.03 -0.07 -0.12 -0.04 2.97 2.77 2k1iA4 CYS 4 HB3 0.03 0.05 -0.02 -0.04 2.97 2.99 2k1iA4 HIS 5 H 0.10 0.86 0.32 -0.55 8.41 9.14 2k1iA4 HIS 5 HA 0.03 0.11 0.66 -0.75 4.63 4.68 2k1iA4 HIS 5 HB2 0.02 0.03 -0.25 -0.04 3.26 3.02 2k1iA4 HIS 5 HB3 0.02 -0.01 -0.12 -0.04 3.20 3.05 2k1iA4 HIS 5 HD2 0.03 0.08 0.10 -0.04 6.97 7.14 2k1iA4 HIS 5 HE1 0.09 -0.01 0.05 -0.04 7.75 7.84 2k1iA4 CYS 6 H -1.18 0.18 0.11 -0.55 8.50 7.06 2k1iA4 CYS 6 HA 0.01 0.34 0.79 -0.75 4.58 4.96 2k1iA4 CYS 6 HB2 -0.18 -0.01 0.01 -0.04 2.97 2.75 2k1iA4 CYS 6 HB3 0.17 -0.04 -0.20 -0.04 2.97 2.87 2k1iA4 ARG 7 H -0.00 0.67 0.18 -0.55 8.46 8.75 2k1iA4 ARG 7 HA -0.53 0.07 0.58 -0.75 4.34 3.71 2k1iA4 ARG 7 HB2 -0.11 -0.03 0.02 -0.04 1.90 1.74 2k1iA4 ARG 7 HB3 0.14 0.11 -0.19 -0.04 1.80 1.83 2k1iA4 ARG 7 HG2 0.06 0.01 -0.23 -0.04 1.67 1.46 2k1iA4 ARG 7 HG3 -0.05 -0.03 -0.39 -0.04 1.67 1.16 2k1iA4 ARG 7 HD2 0.02 -0.08 -0.08 -0.04 3.22 3.03 2k1iA4 ARG 7 HD3 -0.01 0.17 -0.02 -0.04 3.22 3.33 2k1iA4 SER 8 H -1.01 0.17 0.14 -0.55 8.46 7.21 2k1iA4 SER 8 HA -0.30 0.13 0.54 -0.75 4.49 4.10 2k1iA4 SER 8 HB2 -0.30 -0.04 0.13 -0.04 3.95 3.70 2k1iA4 SER 8 HB3 -0.17 0.05 0.06 -0.04 3.93 3.83 2k1iA4 ARG 9 H -0.19 0.05 -0.12 -0.55 8.46 7.65 2k1iA4 ARG 9 HA -0.07 0.19 0.90 -0.75 4.34 4.62 2k1iA4 ARG 9 HB2 -0.07 -0.05 0.08 -0.04 1.90 1.82 2k1iA4 ARG 9 HB3 -0.04 0.05 -0.06 -0.04 1.80 1.70 2k1iA4 ARG 9 HG2 -0.05 0.10 -0.07 -0.04 1.67 1.60 2k1iA4 ARG 9 HG3 -0.09 -0.12 -0.29 -0.04 1.67 1.14 2k1iA4 ARG 9 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.12 2k1iA4 ARG 9 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.08 2k1iA4 CYS 10 H -0.04 0.21 0.10 -0.55 8.50 8.23 2k1iA4 CYS 10 HA -0.02 0.05 0.80 -0.75 4.58 4.66 2k1iA4 CYS 10 HB2 -0.02 -0.05 0.05 -0.04 2.97 2.91 2k1iA4 CYS 10 HB3 -0.01 0.37 -0.11 -0.04 2.97 3.19 2k1iA4 LEU 11 H -0.01 0.06 0.12 -0.55 8.37 7.98 2k1iA4 LEU 11 HA -0.01 0.17 0.58 -0.75 4.35 4.33 2k1iA4 LEU 11 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 2k1iA4 LEU 11 HB3 -0.01 -0.14 0.19 -0.04 1.64 1.64 2k1iA4 LEU 11 HG -0.01 0.02 0.02 -0.04 1.64 1.62 2k1iA4 LEU 11 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.85 2k1iA4 LEU 11 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.67 2k1iA4 ARG 12 H -0.01 0.09 0.14 -0.55 8.46 8.14 2k1iA4 ARG 12 HA -0.00 0.16 0.37 -0.75 4.34 4.11 2k1iA4 ARG 12 HB2 -0.01 0.01 0.12 -0.04 1.90 1.98 2k1iA4 ARG 12 HB3 -0.00 -0.07 0.10 -0.04 1.80 1.78 2k1iA4 ARG 12 HG2 -0.00 0.03 -0.23 -0.04 1.67 1.43 2k1iA4 ARG 12 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 2k1iA4 ARG 12 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 2k1iA4 ARG 12 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 2k1iA4 ARG 13 H -0.01 -0.02 -0.12 -0.55 8.46 7.75 2k1iA4 ARG 13 HA -0.00 0.08 0.34 -0.75 4.34 4.00 2k1iA4 ARG 13 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.89 2k1iA4 ARG 13 HB3 -0.01 -0.05 -0.01 -0.04 1.80 1.70 2k1iA4 ARG 13 HG2 -0.00 0.04 -0.20 -0.04 1.67 1.47 2k1iA4 ARG 13 HG3 -0.00 0.01 0.04 -0.04 1.67 1.67 2k1iA4 ARG 13 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2k1iA4 ARG 13 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2k1iA4 GLU 14 H -0.00 -0.04 -0.50 -0.55 8.60 7.51 2k1iA4 GLU 14 HA 0.01 0.21 0.74 -0.75 4.29 4.50 2k1iA4 GLU 14 HB2 0.00 -0.21 0.03 -0.04 2.09 1.87 2k1iA4 GLU 14 HB3 0.01 0.03 -0.14 -0.04 1.99 1.85 2k1iA4 GLU 14 HG2 0.02 -0.04 -0.15 -0.04 2.34 2.13 2k1iA4 GLU 14 HG3 0.02 0.11 -0.20 -0.04 2.34 2.24 2k1iA4 SER 15 H 0.01 0.58 0.28 -0.55 8.46 8.78 2k1iA4 SER 15 HA 0.00 0.13 0.80 -0.75 4.49 4.67 2k1iA4 SER 15 HB2 0.00 -0.04 0.07 -0.04 3.95 3.95 2k1iA4 SER 15 HB3 0.00 0.03 0.04 -0.04 3.93 3.96 2k1iA4 ASN 16 H 0.00 0.13 0.16 -0.55 8.53 8.28 2k1iA4 ASN 16 HA 0.01 0.11 0.60 -0.75 4.76 4.72 2k1iA4 ASN 16 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 2k1iA4 ASN 16 HB3 -0.00 0.02 0.05 -0.04 2.79 2.81 2k1iA4 ASN 16 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 2k1iA4 ASN 16 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 2k1iA4 SER 17 H 0.01 0.40 0.22 -0.55 8.46 8.55 2k1iA4 SER 17 HA 0.01 0.06 0.53 -0.75 4.49 4.33 2k1iA4 SER 17 HB2 0.01 0.07 -0.28 -0.04 3.95 3.71 2k1iA4 SER 17 HB3 0.01 0.06 0.01 -0.04 3.93 3.96 2k1iA4 GLY 18 H 0.01 0.14 0.24 -0.55 8.43 8.27 2k1iA4 GLY 18 HA2 0.01 0.04 0.36 -0.51 4.01 3.91 2k1iA4 GLY 18 HA3 0.01 0.16 0.56 -0.51 4.01 4.23 2k1iA4 SER 19 H 0.01 0.27 0.25 -0.55 8.46 8.45 2k1iA4 SER 19 HA 0.03 0.11 1.02 -0.75 4.49 4.91 2k1iA4 SER 19 HB2 0.03 0.05 0.07 -0.04 3.95 4.06 2k1iA4 SER 19 HB3 0.02 0.03 -0.08 -0.04 3.93 3.87 2k1iA4 CYS 20 H 0.07 0.89 0.35 -0.55 8.50 9.26 2k1iA4 CYS 20 HA 0.01 0.13 0.68 -0.75 4.58 4.63 2k1iA4 CYS 20 HB2 -0.02 -0.00 -0.14 -0.04 2.97 2.77 2k1iA4 CYS 20 HB3 -0.00 0.11 -0.09 -0.04 2.97 2.94 2k1iA4 ASN 21 H -0.03 0.19 0.09 -0.55 8.53 8.24 2k1iA4 ASN 21 HA -0.02 0.25 0.88 -0.75 4.76 5.11 2k1iA4 ASN 21 HB2 -0.03 -0.01 0.17 -0.04 2.88 2.97 2k1iA4 ASN 21 HB3 -0.03 -0.01 -0.03 -0.04 2.79 2.67 2k1iA4 ASN 21 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 2k1iA4 ASN 21 HD22 -0.00 0.02 -0.06 -0.04 7.74 7.66 2k1iA4 ILE 22 H -0.21 0.59 0.13 -0.55 8.25 8.22 2k1iA4 ILE 22 HA -0.21 0.12 0.90 -0.75 4.18 4.23 2k1iA4 ILE 22 HB -1.28 0.01 -0.01 -0.04 1.89 0.57 2k1iA4 ILE 22 HG12 -0.22 0.06 -0.11 -0.04 1.49 1.18 2k1iA4 ILE 22 HG13 -0.23 -0.12 -0.64 -0.04 1.21 0.17 2k1iA4 ILE 22 HG23 -0.39 0.00 -0.11 -0.04 0.93 0.39 2k1iA4 ILE 22 HD13 -0.27 0.00 -0.14 -0.04 0.88 0.44 2k1iA4 ASN 23 H -0.15 0.20 0.12 -0.55 8.53 8.16 2k1iA4 ASN 23 HA -0.07 0.06 0.33 -0.75 4.76 4.32 2k1iA4 ASN 23 HB2 -0.12 0.15 0.04 -0.04 2.88 2.91 2k1iA4 ASN 23 HB3 -0.05 0.02 0.21 -0.04 2.79 2.94 2k1iA4 ASN 23 HD21 -0.07 0.01 0.09 -0.04 7.03 7.02 2k1iA4 ASN 23 HD22 -0.08 0.03 0.02 -0.04 7.74 7.68 2k1iA4 GLY 24 H -0.07 0.06 -0.40 -0.55 8.43 7.47 2k1iA4 GLY 24 HA2 -0.02 -0.01 0.23 -0.51 4.01 3.71 2k1iA4 GLY 24 HA3 -0.01 0.10 0.40 -0.51 4.01 3.99 2k1iA4 ARG 25 H -0.03 0.27 -1.13 -0.55 8.46 7.03 2k1iA4 ARG 25 HA 0.07 0.04 0.51 -0.75 4.34 4.21 2k1iA4 ARG 25 HB2 0.18 0.11 0.05 -0.04 1.90 2.20 2k1iA4 ARG 25 HB3 0.28 -0.03 -0.02 -0.04 1.80 2.00 2k1iA4 ARG 25 HG2 0.08 -0.02 0.02 -0.04 1.67 1.71 2k1iA4 ARG 25 HG3 0.06 0.16 0.06 -0.04 1.67 1.91 2k1iA4 ARG 25 HD2 0.17 -0.03 0.01 -0.04 3.22 3.33 2k1iA4 ARG 25 HD3 0.09 -0.01 0.03 -0.04 3.22 3.28 2k1iA4 ILE 26 H 0.11 0.12 0.15 -0.55 8.25 8.09 2k1iA4 ILE 26 HA 0.11 0.14 0.75 -0.75 4.18 4.42 2k1iA4 ILE 26 HB 0.06 -0.03 0.20 -0.04 1.89 2.09 2k1iA4 ILE 26 HG12 0.05 -0.01 0.08 -0.04 1.49 1.57 2k1iA4 ILE 26 HG13 0.03 -0.00 0.03 -0.04 1.21 1.23 2k1iA4 ILE 26 HG23 0.05 0.00 -0.09 -0.04 0.93 0.85 2k1iA4 ILE 26 HD13 0.03 0.02 -0.13 -0.04 0.88 0.76 2k1iA4 PHE 27 H 0.24 0.68 0.39 -0.55 8.34 9.10 2k1iA4 PHE 27 HA -0.01 0.10 0.56 -0.75 4.62 4.52 2k1iA4 PHE 27 HB2 -0.03 0.04 -0.09 -0.04 3.15 3.02 2k1iA4 PHE 27 HB3 -0.04 -0.07 -0.31 -0.04 3.06 2.60 2k1iA4 PHE 27 HD2 -0.03 0.03 -0.71 -0.04 7.28 6.53 2k1iA4 PHE 27 HE2 0.01 0.04 -0.06 -0.04 7.38 7.33 2k1iA4 PHE 27 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 2k1iA4 SER 28 H -0.06 0.36 -0.13 -0.55 8.46 8.09 2k1iA4 SER 28 HA 0.03 0.16 0.91 -0.75 4.49 4.83 2k1iA4 SER 28 HB2 -0.03 0.04 0.11 -0.04 3.95 4.03 2k1iA4 SER 28 HB3 -0.03 0.06 0.13 -0.04 3.93 4.05 2k1iA4 LEU 29 H 0.02 0.36 -0.27 -0.55 8.37 7.93 2k1iA4 LEU 29 HA 0.02 0.18 0.53 -0.75 4.35 4.33 2k1iA4 LEU 29 HB2 0.01 -0.02 -0.24 -0.04 1.64 1.35 2k1iA4 LEU 29 HB3 0.01 -0.17 -0.14 -0.04 1.64 1.31 2k1iA4 LEU 29 HG 0.01 0.05 -0.35 -0.04 1.64 1.32 2k1iA4 LEU 29 HD13 0.00 0.05 -0.22 -0.04 0.93 0.73 2k1iA4 LEU 29 HD23 0.01 0.01 -0.10 -0.04 0.89 0.76 2k1iA4 CYS 30 H 0.04 0.59 0.43 -0.55 8.50 9.01 2k1iA4 CYS 30 HA 0.02 0.16 0.87 -0.75 4.58 4.87 2k1iA4 CYS 30 HB2 0.05 -0.05 -0.00 -0.04 2.97 2.93 2k1iA4 CYS 30 HB3 0.03 -0.02 -0.15 -0.04 2.97 2.79 2k1iA4 CYS 31 H 0.02 0.71 0.33 -0.55 8.50 9.01 2k1iA4 CYS 31 HA 0.03 0.14 0.83 -0.75 4.58 4.83 2k1iA4 CYS 31 HB2 0.01 -0.02 -0.03 -0.04 2.97 2.89 2k1iA4 CYS 31 HB3 0.02 0.07 0.15 -0.04 2.97 3.16 2k1iA4 ARG 32 H 0.01 0.28 0.11 -0.55 8.46 8.31 2k1iA4 ARG 32 HA 0.01 0.24 0.78 -0.75 4.34 4.62 2k1iA4 ARG 32 HB2 0.01 -0.01 0.09 -0.04 1.90 1.95 2k1iA4 ARG 32 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 2k1iA4 ARG 32 HG2 0.01 -0.04 -0.45 -0.04 1.67 1.15 2k1iA4 ARG 32 HG3 0.01 -0.06 -0.10 -0.04 1.67 1.48 2k1iA4 ARG 32 HD2 0.00 0.19 0.15 -0.04 3.22 3.52 2k1iA4 ARG 32 HD3 0.00 -0.08 -0.13 -0.04 3.22 2.97