============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 13 0.900 3.146 1.319 -4.635 -99.200 -91.000 HIS 19 0.900 2.119 -7.785 4.856 -99.200 -91.000 TYR 29 0.840 -4.645 1.477 -1.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1icaA7 ALA 1 HA 0.01 -0.04 0.18 -0.75 4.34 3.74 1icaA7 ALA 1 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1icaA7 THR 2 H 0.01 0.13 0.12 -0.55 8.28 8.00 1icaA7 THR 2 HA 0.05 0.17 0.86 -0.75 4.39 4.71 1icaA7 THR 2 HB 0.03 -0.06 0.03 -0.04 4.32 4.28 1icaA7 THR 2 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 1icaA7 CYS 3 H 0.09 0.26 0.01 -0.55 8.50 8.30 1icaA7 CYS 3 HA 0.02 0.13 0.68 -0.75 4.58 4.66 1icaA7 CYS 3 HB2 0.01 0.14 -0.52 -0.04 2.97 2.55 1icaA7 CYS 3 HB3 0.01 0.07 -0.06 -0.04 2.97 2.95 1icaA7 ASP 4 H 0.03 0.28 -0.10 -0.55 8.40 8.06 1icaA7 ASP 4 HA 0.03 0.10 0.82 -0.75 4.63 4.83 1icaA7 ASP 4 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 1icaA7 ASP 4 HB3 -0.01 0.07 0.05 -0.04 2.70 2.77 1icaA7 LEU 5 H 0.01 0.12 -0.05 -0.55 8.37 7.91 1icaA7 LEU 5 HA 0.02 -0.14 0.17 -0.75 4.35 3.65 1icaA7 LEU 5 HB2 0.04 -0.03 -0.07 -0.04 1.64 1.54 1icaA7 LEU 5 HB3 0.04 0.14 0.03 -0.04 1.64 1.81 1icaA7 LEU 5 HG 0.05 -0.16 -0.06 -0.04 1.64 1.43 1icaA7 LEU 5 HD13 0.09 0.03 -0.02 -0.04 0.93 1.00 1icaA7 LEU 5 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 1icaA7 LEU 6 H 0.01 -0.12 -0.50 -0.55 8.37 7.22 1icaA7 LEU 6 HA 0.01 0.13 0.36 -0.75 4.35 4.09 1icaA7 LEU 6 HB2 0.01 -0.06 -0.03 -0.04 1.64 1.52 1icaA7 LEU 6 HB3 0.01 0.11 -0.03 -0.04 1.64 1.68 1icaA7 LEU 6 HG 0.01 -0.29 -0.10 -0.04 1.64 1.22 1icaA7 LEU 6 HD13 0.01 0.07 -0.01 -0.04 0.93 0.96 1icaA7 LEU 6 HD23 0.01 0.05 -0.03 -0.04 0.89 0.89 1icaA7 SER 7 H 0.01 -0.09 -0.35 -0.55 8.46 7.48 1icaA7 SER 7 HA 0.01 -0.10 0.24 -0.75 4.49 3.89 1icaA7 SER 7 HB2 0.01 0.15 0.36 -0.04 3.95 4.43 1icaA7 SER 7 HB3 0.01 0.01 0.18 -0.04 3.93 4.09 1icaA7 GLY 8 H 0.01 0.02 -0.02 -0.55 8.43 7.89 1icaA7 GLY 8 HA2 0.01 -0.01 0.35 -0.51 4.01 3.84 1icaA7 GLY 8 HA3 0.00 0.28 0.78 -0.51 4.01 4.57 1icaA7 THR 9 H 0.01 0.12 0.12 -0.55 8.28 7.97 1icaA7 THR 9 HA 0.01 0.03 0.34 -0.75 4.39 4.01 1icaA7 THR 9 HB 0.00 0.05 0.14 -0.04 4.32 4.46 1icaA7 THR 9 HG23 0.00 -0.00 0.03 -0.04 1.22 1.21 1icaA7 GLY 10 H 0.01 -0.07 -0.23 -0.55 8.43 7.60 1icaA7 GLY 10 HA2 0.00 0.31 0.73 -0.51 4.01 4.54 1icaA7 GLY 10 HA3 0.01 -0.14 0.17 -0.51 4.01 3.53 1icaA7 ILE 11 H 0.00 0.11 0.02 -0.55 8.25 7.84 1icaA7 ILE 11 HA -0.01 0.11 0.27 -0.75 4.18 3.79 1icaA7 ILE 11 HB -0.02 0.03 0.11 -0.04 1.89 1.97 1icaA7 ILE 11 HG12 0.02 -0.11 -0.12 -0.04 1.49 1.24 1icaA7 ILE 11 HG13 0.02 0.05 -0.48 -0.04 1.21 0.76 1icaA7 ILE 11 HG23 0.01 0.03 -0.08 -0.04 0.93 0.86 1icaA7 ILE 11 HD13 -0.14 0.02 0.06 -0.04 0.88 0.78 1icaA7 ASN 12 H 0.03 -0.06 -0.48 -0.55 8.53 7.48 1icaA7 ASN 12 HA 0.04 -0.02 0.38 -0.75 4.76 4.41 1icaA7 ASN 12 HB2 0.02 0.08 -0.03 -0.04 2.88 2.92 1icaA7 ASN 12 HB3 0.04 -0.05 0.51 -0.04 2.79 3.26 1icaA7 ASN 12 HD21 0.05 0.36 0.04 -0.04 7.03 7.44 1icaA7 ASN 12 HD22 0.03 -0.05 0.02 -0.04 7.74 7.69 1icaA7 HIS 13 H 0.08 0.45 -0.31 -0.55 8.41 8.08 1icaA7 HIS 13 HA 0.04 0.16 0.37 -0.75 4.63 4.44 1icaA7 HIS 13 HB2 0.03 -0.06 -0.28 -0.04 3.26 2.91 1icaA7 HIS 13 HB3 0.02 0.12 0.24 -0.04 3.20 3.54 1icaA7 HIS 13 HD2 0.03 0.04 -0.01 -0.04 6.97 6.98 1icaA7 HIS 13 HE1 0.05 -0.12 0.03 -0.04 7.75 7.67 1icaA7 SER 14 H 0.10 0.16 0.09 -0.55 8.46 8.27 1icaA7 SER 14 HA -0.03 0.07 0.38 -0.75 4.49 4.15 1icaA7 SER 14 HB2 -0.02 0.03 -0.18 -0.04 3.95 3.74 1icaA7 SER 14 HB3 0.02 0.15 0.25 -0.04 3.93 4.31 1icaA7 ALA 15 H 0.06 0.66 -0.34 -0.55 8.40 8.23 1icaA7 ALA 15 HA 0.04 0.15 0.53 -0.75 4.34 4.30 1icaA7 ALA 15 HB3 0.03 0.03 0.08 -0.04 1.41 1.50 1icaA7 CYS 16 H 0.07 0.16 -0.07 -0.55 8.50 8.11 1icaA7 CYS 16 HA 0.06 0.11 0.33 -0.75 4.58 4.32 1icaA7 CYS 16 HB2 0.02 0.09 0.05 -0.04 2.97 3.09 1icaA7 CYS 16 HB3 0.08 -0.08 0.01 -0.04 2.97 2.94 1icaA7 ALA 17 H 0.16 -0.10 -0.53 -0.55 8.40 7.39 1icaA7 ALA 17 HA 0.12 0.24 0.07 -0.75 4.34 4.03 1icaA7 ALA 17 HB3 0.11 0.01 -0.08 -0.04 1.41 1.41 1icaA7 ALA 18 H 0.06 0.49 -0.25 -0.55 8.40 8.15 1icaA7 ALA 18 HA 0.03 -0.01 0.35 -0.75 4.34 3.95 1icaA7 ALA 18 HB3 0.04 0.04 0.16 -0.04 1.41 1.62 1icaA7 HIS 19 H 0.14 0.49 -0.20 -0.55 8.41 8.30 1icaA7 HIS 19 HA 0.01 -0.01 0.36 -0.75 4.63 4.23 1icaA7 HIS 19 HB2 0.01 -0.02 0.09 -0.04 3.26 3.30 1icaA7 HIS 19 HB3 0.01 0.12 0.14 -0.04 3.20 3.43 1icaA7 HIS 19 HD2 -0.00 -0.01 -0.09 -0.04 6.97 6.82 1icaA7 HIS 19 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 1icaA7 CYS 20 H 0.09 0.50 -0.09 -0.55 8.50 8.45 1icaA7 CYS 20 HA -0.09 -0.04 0.39 -0.75 4.58 4.08 1icaA7 CYS 20 HB2 0.05 0.17 0.21 -0.04 2.97 3.36 1icaA7 CYS 20 HB3 0.03 -0.24 0.06 -0.04 2.97 2.79 1icaA7 LEU 21 H 0.01 0.71 -0.10 -0.55 8.37 8.45 1icaA7 LEU 21 HA -0.00 0.28 0.49 -0.75 4.35 4.36 1icaA7 LEU 21 HB2 0.01 0.16 0.18 -0.04 1.64 1.95 1icaA7 LEU 21 HB3 0.00 -0.05 0.01 -0.04 1.64 1.57 1icaA7 LEU 21 HG 0.03 -0.02 -0.07 -0.04 1.64 1.54 1icaA7 LEU 21 HD13 0.01 -0.05 -0.16 -0.04 0.93 0.69 1icaA7 LEU 21 HD23 0.01 0.04 0.08 -0.04 0.89 0.98 1icaA7 LEU 22 H -0.03 0.51 -0.10 -0.55 8.37 8.20 1icaA7 LEU 22 HA -0.02 -0.02 0.37 -0.75 4.35 3.92 1icaA7 LEU 22 HB2 -0.08 0.18 0.20 -0.04 1.64 1.89 1icaA7 LEU 22 HB3 -0.04 -0.04 -0.02 -0.04 1.64 1.50 1icaA7 LEU 22 HG -0.00 -0.03 0.05 -0.04 1.64 1.61 1icaA7 LEU 22 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1icaA7 LEU 22 HD23 0.02 -0.02 0.01 -0.04 0.89 0.85 1icaA7 ARG 23 H -0.13 0.33 -0.10 -0.55 8.46 8.02 1icaA7 ARG 23 HA -0.06 -0.05 0.39 -0.75 4.34 3.86 1icaA7 ARG 23 HB2 -0.08 0.07 0.15 -0.04 1.90 2.01 1icaA7 ARG 23 HB3 -0.06 -0.07 0.01 -0.04 1.80 1.64 1icaA7 ARG 23 HG2 -0.17 -0.06 0.05 -0.04 1.67 1.45 1icaA7 ARG 23 HG3 -0.31 0.26 0.12 -0.04 1.67 1.70 1icaA7 ARG 23 HD2 -0.31 -0.05 -0.07 -0.04 3.22 2.76 1icaA7 ARG 23 HD3 -0.12 -0.06 -0.01 -0.04 3.22 2.99 1icaA7 GLY 24 H -0.04 0.42 -0.09 -0.55 8.43 8.17 1icaA7 GLY 24 HA2 -0.01 0.12 0.31 -0.51 4.01 3.92 1icaA7 GLY 24 HA3 -0.01 0.05 0.82 -0.51 4.01 4.37 1icaA7 ASN 25 H -0.01 0.37 0.14 -0.55 8.53 8.48 1icaA7 ASN 25 HA 0.01 0.17 0.74 -0.75 4.76 4.93 1icaA7 ASN 25 HB2 0.00 -0.01 -0.02 -0.04 2.88 2.81 1icaA7 ASN 25 HB3 0.03 -0.07 0.14 -0.04 2.79 2.85 1icaA7 ASN 25 HD21 0.00 0.40 -0.78 -0.04 7.03 6.61 1icaA7 ASN 25 HD22 -0.00 -0.02 -0.24 -0.04 7.74 7.44 1icaA7 ARG 26 H 0.03 0.63 0.27 -0.55 8.46 8.84 1icaA7 ARG 26 HA 0.03 0.14 0.67 -0.75 4.34 4.44 1icaA7 ARG 26 HB2 0.02 -0.05 0.18 -0.04 1.90 2.01 1icaA7 ARG 26 HB3 0.02 0.09 -0.05 -0.04 1.80 1.81 1icaA7 ARG 26 HG2 0.03 -0.04 -0.00 -0.04 1.67 1.61 1icaA7 ARG 26 HG3 0.02 0.05 0.00 -0.04 1.67 1.69 1icaA7 ARG 26 HD2 0.01 0.03 -0.13 -0.04 3.22 3.09 1icaA7 ARG 26 HD3 0.01 -0.13 -0.21 -0.04 3.22 2.85 1icaA7 GLY 27 H 0.08 0.18 0.11 -0.55 8.43 8.26 1icaA7 GLY 27 HA2 0.16 0.19 0.81 -0.51 4.01 4.67 1icaA7 GLY 27 HA3 0.13 -0.08 0.30 -0.51 4.01 3.85 1icaA7 GLY 28 H 0.23 0.18 0.02 -0.55 8.43 8.31 1icaA7 GLY 28 HA2 0.11 0.33 0.59 -0.51 4.01 4.53 1icaA7 GLY 28 HA3 0.29 -0.24 0.28 -0.51 4.01 3.83 1icaA7 TYR 29 H 0.16 0.40 0.10 -0.55 8.29 8.40 1icaA7 TYR 29 HA -0.17 0.07 0.86 -0.75 4.56 4.57 1icaA7 TYR 29 HB2 -0.10 0.15 0.30 -0.04 3.06 3.37 1icaA7 TYR 29 HB3 -0.18 -0.07 -0.02 -0.04 2.98 2.66 1icaA7 TYR 29 HD2 -0.04 -0.03 -0.04 -0.04 7.15 6.99 1icaA7 TYR 29 HE2 -0.01 0.02 -0.30 -0.04 6.85 6.52 1icaA7 CYS 30 H 0.00 0.47 0.35 -0.55 8.50 8.77 1icaA7 CYS 30 HA -0.33 0.11 1.08 -0.75 4.58 4.69 1icaA7 CYS 30 HB2 -0.08 0.05 -0.05 -0.04 2.97 2.86 1icaA7 CYS 30 HB3 -0.10 -0.01 -0.32 -0.04 2.97 2.50 1icaA7 ASN 31 H -0.14 0.63 0.30 -0.55 8.53 8.77 1icaA7 ASN 31 HA -0.00 0.16 0.85 -0.75 4.76 5.02 1icaA7 ASN 31 HB2 -0.01 0.03 0.07 -0.04 2.88 2.93 1icaA7 ASN 31 HB3 -0.10 0.01 -0.12 -0.04 2.79 2.54 1icaA7 ASN 31 HD21 -0.04 0.02 -0.08 -0.04 7.03 6.89 1icaA7 ASN 31 HD22 -0.03 -0.04 -0.41 -0.04 7.74 7.22 1icaA7 GLY 32 H 0.01 0.29 0.14 -0.55 8.43 8.32 1icaA7 GLY 32 HA2 0.00 0.20 0.27 -0.51 4.01 3.97 1icaA7 GLY 32 HA3 -0.00 0.01 0.34 -0.51 4.01 3.85 1icaA7 LYS 33 H -0.01 0.05 0.03 -0.55 8.42 7.94 1icaA7 LYS 33 HA -0.01 0.03 0.37 -0.75 4.32 3.95 1icaA7 LYS 33 HB2 -0.03 -0.08 0.05 -0.04 1.87 1.77 1icaA7 LYS 33 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.74 1icaA7 LYS 33 HG2 -0.01 0.02 0.02 -0.04 1.46 1.44 1icaA7 LYS 33 HG3 -0.01 0.01 0.08 -0.04 1.46 1.50 1icaA7 LYS 33 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1icaA7 LYS 33 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1icaA7 LYS 33 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1icaA7 LYS 33 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.88 1icaA7 GLY 34 H -0.03 0.36 -0.15 -0.55 8.43 8.07 1icaA7 GLY 34 HA2 -0.03 -0.03 0.16 -0.51 4.01 3.60 1icaA7 GLY 34 HA3 -0.02 0.16 0.78 -0.51 4.01 4.42 1icaA7 VAL 35 H -0.05 0.18 0.22 -0.55 8.24 8.04 1icaA7 VAL 35 HA -0.05 0.19 0.82 -0.75 4.13 4.34 1icaA7 VAL 35 HB -0.05 -0.03 0.01 -0.04 2.12 2.01 1icaA7 VAL 35 HG13 -0.04 0.05 0.06 -0.04 0.97 1.00 1icaA7 VAL 35 HG23 -0.03 0.01 -0.23 -0.04 0.95 0.66 1icaA7 CYS 36 H -0.06 0.14 0.15 -0.55 8.50 8.18 1icaA7 CYS 36 HA -0.16 0.12 0.70 -0.75 4.58 4.50 1icaA7 CYS 36 HB2 -0.06 -0.03 0.05 -0.04 2.97 2.90 1icaA7 CYS 36 HB3 -0.05 -0.01 0.14 -0.04 2.97 3.01 1icaA7 VAL 37 H -0.33 0.74 0.44 -0.55 8.24 8.54 1icaA7 VAL 37 HA -0.10 0.13 0.75 -0.75 4.13 4.15 1icaA7 VAL 37 HB -0.32 0.06 -0.14 -0.04 2.12 1.68 1icaA7 VAL 37 HG13 -0.09 0.01 -0.04 -0.04 0.97 0.81 1icaA7 VAL 37 HG23 -0.92 0.01 -0.31 -0.04 0.95 -0.31 1icaA7 CYS 38 H 0.00 0.17 0.14 -0.55 8.50 8.27 1icaA7 CYS 38 HA 0.10 0.23 0.79 -0.75 4.58 4.94 1icaA7 CYS 38 HB2 0.04 0.02 0.03 -0.04 2.97 3.02 1icaA7 CYS 38 HB3 0.05 -0.03 0.11 -0.04 2.97 3.06 1icaA7 ARG 39 H 0.11 0.12 0.21 -0.55 8.46 8.36 1icaA7 ARG 39 HA 0.08 0.22 0.67 -0.75 4.34 4.56 1icaA7 ARG 39 HB2 0.11 -0.10 -0.13 -0.04 1.90 1.74 1icaA7 ARG 39 HB3 0.02 0.02 -0.07 -0.04 1.80 1.73 1icaA7 ARG 39 HG2 0.20 0.20 -0.14 -0.04 1.67 1.89 1icaA7 ARG 39 HG3 -0.17 0.00 -0.09 -0.04 1.67 1.37 1icaA7 ARG 39 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.17 1icaA7 ARG 39 HD3 0.03 -0.04 0.12 -0.04 3.22 3.30 1icaA7 ASN 40 H 0.02 0.16 0.03 -0.55 8.53 8.19 1icaA7 ASN 40 HA 0.02 0.17 0.67 -0.75 4.76 4.87 1icaA7 ASN 40 HB2 0.01 0.07 0.05 -0.04 2.88 2.97 1icaA7 ASN 40 HB3 0.02 0.08 -0.07 -0.04 2.79 2.78 1icaA7 ASN 40 HD21 0.02 0.04 -0.09 -0.04 7.03 6.96 1icaA7 ASN 40 HD22 0.02 0.03 -0.01 -0.04 7.74 7.73