============================================================================= 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 2.244 4.309 -0.054 -99.200 -91.000 HIS 19 0.900 2.879 -8.255 4.663 -99.200 -91.000 TYR 29 0.840 -3.388 1.312 -2.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1icaA9 ALA 1 HA 0.03 0.01 0.22 -0.75 4.34 3.85 1icaA9 ALA 1 HB3 0.03 -0.02 0.14 -0.04 1.41 1.51 1icaA9 THR 2 H 0.05 0.12 0.13 -0.55 8.28 8.03 1icaA9 THR 2 HA 0.19 0.17 0.87 -0.75 4.39 4.87 1icaA9 THR 2 HB 0.03 -0.03 0.15 -0.04 4.32 4.42 1icaA9 THR 2 HG23 0.13 0.02 -0.05 -0.04 1.22 1.27 1icaA9 CYS 3 H 0.21 0.16 0.20 -0.55 8.50 8.52 1icaA9 CYS 3 HA 0.08 0.17 0.73 -0.75 4.58 4.81 1icaA9 CYS 3 HB2 0.26 -0.04 0.16 -0.04 2.97 3.31 1icaA9 CYS 3 HB3 0.28 -0.23 0.16 -0.04 2.97 3.13 1icaA9 ASP 4 H 0.14 0.07 0.10 -0.55 8.40 8.17 1icaA9 ASP 4 HA -0.03 0.23 0.58 -0.75 4.63 4.65 1icaA9 ASP 4 HB2 0.05 -0.21 0.22 -0.04 2.71 2.73 1icaA9 ASP 4 HB3 0.05 0.14 0.08 -0.04 2.70 2.94 1icaA9 LEU 5 H 0.01 -0.06 0.18 -0.55 8.37 7.96 1icaA9 LEU 5 HA 0.05 -0.05 0.33 -0.75 4.35 3.93 1icaA9 LEU 5 HB2 -0.24 0.08 0.40 -0.04 1.64 1.84 1icaA9 LEU 5 HB3 -0.17 0.10 0.19 -0.04 1.64 1.72 1icaA9 LEU 5 HG 0.09 -0.14 0.08 -0.04 1.64 1.63 1icaA9 LEU 5 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 1icaA9 LEU 5 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 1icaA9 LEU 6 H 0.00 -0.19 0.25 -0.55 8.37 7.88 1icaA9 LEU 6 HA -0.03 0.27 0.82 -0.75 4.35 4.65 1icaA9 LEU 6 HB2 -0.02 -0.09 0.08 -0.04 1.64 1.58 1icaA9 LEU 6 HB3 -0.03 0.07 0.02 -0.04 1.64 1.66 1icaA9 LEU 6 HG -0.07 -0.18 -0.49 -0.04 1.64 0.85 1icaA9 LEU 6 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.82 1icaA9 LEU 6 HD23 -0.08 0.06 -0.02 -0.04 0.89 0.82 1icaA9 SER 7 H 0.00 -0.17 0.19 -0.55 8.46 7.94 1icaA9 SER 7 HA -0.00 0.24 0.84 -0.75 4.49 4.82 1icaA9 SER 7 HB2 0.01 -0.02 -0.00 -0.04 3.95 3.89 1icaA9 SER 7 HB3 0.00 0.04 0.04 -0.04 3.93 3.97 1icaA9 GLY 8 H 0.00 0.18 0.11 -0.55 8.43 8.18 1icaA9 GLY 8 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1icaA9 GLY 8 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1icaA9 THR 9 H 0.01 0.04 -0.26 -0.55 8.28 7.53 1icaA9 THR 9 HA 0.01 0.17 0.89 -0.75 4.39 4.71 1icaA9 THR 9 HB 0.01 0.07 0.13 -0.04 4.32 4.49 1icaA9 THR 9 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1icaA9 GLY 10 H 0.03 0.21 -0.04 -0.55 8.43 8.09 1icaA9 GLY 10 HA2 0.03 0.15 0.58 -0.51 4.01 4.26 1icaA9 GLY 10 HA3 0.06 -0.18 0.40 -0.51 4.01 3.79 1icaA9 ILE 11 H 0.07 0.05 0.11 -0.55 8.25 7.93 1icaA9 ILE 11 HA -0.02 0.20 0.53 -0.75 4.18 4.14 1icaA9 ILE 11 HB -0.08 0.08 0.11 -0.04 1.89 1.96 1icaA9 ILE 11 HG12 -0.05 -0.03 -0.04 -0.04 1.49 1.32 1icaA9 ILE 11 HG13 -0.13 -0.19 -0.14 -0.04 1.21 0.71 1icaA9 ILE 11 HG23 0.01 -0.00 0.03 -0.04 0.93 0.93 1icaA9 ILE 11 HD13 -0.56 0.08 -0.23 -0.04 0.88 0.13 1icaA9 ASN 12 H 0.07 -0.19 -0.39 -0.55 8.53 7.47 1icaA9 ASN 12 HA 0.11 -0.07 0.32 -0.75 4.76 4.37 1icaA9 ASN 12 HB2 0.02 0.07 -0.17 -0.04 2.88 2.75 1icaA9 ASN 12 HB3 -0.02 0.28 0.16 -0.04 2.79 3.17 1icaA9 ASN 12 HD21 0.02 -0.03 -0.02 -0.04 7.03 6.96 1icaA9 ASN 12 HD22 0.00 0.10 -0.02 -0.04 7.74 7.78 1icaA9 HIS 13 H 0.22 0.13 0.12 -0.55 8.41 8.33 1icaA9 HIS 13 HA 0.03 0.25 0.83 -0.75 4.63 4.99 1icaA9 HIS 13 HB2 0.07 0.06 0.05 -0.04 3.26 3.41 1icaA9 HIS 13 HB3 0.07 0.10 0.24 -0.04 3.20 3.56 1icaA9 HIS 13 HD2 0.03 -0.19 -0.19 -0.04 6.97 6.57 1icaA9 HIS 13 HE1 0.08 -0.05 -0.02 -0.04 7.75 7.71 1icaA9 SER 14 H 0.08 0.04 -0.00 -0.55 8.46 8.04 1icaA9 SER 14 HA 0.06 0.10 0.30 -0.75 4.49 4.20 1icaA9 SER 14 HB2 0.03 -0.03 0.05 -0.04 3.95 3.96 1icaA9 SER 14 HB3 0.03 0.09 -0.04 -0.04 3.93 3.97 1icaA9 ALA 15 H 0.03 0.09 -0.20 -0.55 8.40 7.78 1icaA9 ALA 15 HA 0.03 0.05 0.36 -0.75 4.34 4.03 1icaA9 ALA 15 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 1icaA9 CYS 16 H 0.06 0.16 -0.03 -0.55 8.50 8.15 1icaA9 CYS 16 HA 0.10 -0.02 0.44 -0.75 4.58 4.34 1icaA9 CYS 16 HB2 0.13 0.21 0.18 -0.04 2.97 3.45 1icaA9 CYS 16 HB3 0.08 -0.01 -0.10 -0.04 2.97 2.89 1icaA9 ALA 17 H 0.10 0.58 -0.14 -0.55 8.40 8.39 1icaA9 ALA 17 HA 0.07 -0.14 0.38 -0.75 4.34 3.90 1icaA9 ALA 17 HB3 0.08 -0.01 -0.01 -0.04 1.41 1.43 1icaA9 ALA 18 H 0.08 0.23 -1.00 -0.55 8.40 7.16 1icaA9 ALA 18 HA 0.04 0.13 0.84 -0.75 4.34 4.59 1icaA9 ALA 18 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 1icaA9 HIS 19 H 0.13 0.63 0.27 -0.55 8.41 8.91 1icaA9 HIS 19 HA 0.01 0.02 0.39 -0.75 4.63 4.29 1icaA9 HIS 19 HB2 0.01 0.02 0.14 -0.04 3.26 3.39 1icaA9 HIS 19 HB3 0.01 0.02 0.24 -0.04 3.20 3.42 1icaA9 HIS 19 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.82 1icaA9 HIS 19 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 1icaA9 CYS 20 H 0.04 0.54 -0.05 -0.55 8.50 8.49 1icaA9 CYS 20 HA -0.19 0.06 0.39 -0.75 4.58 4.09 1icaA9 CYS 20 HB2 -0.00 0.04 -0.08 -0.04 2.97 2.88 1icaA9 CYS 20 HB3 -0.04 -0.07 -0.14 -0.04 2.97 2.68 1icaA9 LEU 21 H -0.00 0.12 -0.46 -0.55 8.37 7.48 1icaA9 LEU 21 HA -0.01 0.25 0.36 -0.75 4.35 4.19 1icaA9 LEU 21 HB2 0.01 0.12 0.15 -0.04 1.64 1.88 1icaA9 LEU 21 HB3 0.00 -0.02 0.01 -0.04 1.64 1.59 1icaA9 LEU 21 HG 0.02 0.16 0.13 -0.04 1.64 1.91 1icaA9 LEU 21 HD13 0.01 0.06 0.14 -0.04 0.93 1.10 1icaA9 LEU 21 HD23 0.03 -0.07 -0.30 -0.04 0.89 0.50 1icaA9 LEU 22 H -0.02 0.56 -0.18 -0.55 8.37 8.18 1icaA9 LEU 22 HA -0.02 -0.01 0.32 -0.75 4.35 3.90 1icaA9 LEU 22 HB2 -0.06 0.14 0.14 -0.04 1.64 1.82 1icaA9 LEU 22 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 1icaA9 LEU 22 HG 0.01 0.19 -0.00 -0.04 1.64 1.80 1icaA9 LEU 22 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.86 1icaA9 LEU 22 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1icaA9 ARG 23 H -0.12 0.29 -0.17 -0.55 8.46 7.91 1icaA9 ARG 23 HA -0.06 -0.05 0.37 -0.75 4.34 3.84 1icaA9 ARG 23 HB2 -0.11 0.10 0.11 -0.04 1.90 1.96 1icaA9 ARG 23 HB3 -0.08 -0.05 -0.02 -0.04 1.80 1.61 1icaA9 ARG 23 HG2 -0.15 -0.05 0.05 -0.04 1.67 1.48 1icaA9 ARG 23 HG3 -0.30 0.27 0.15 -0.04 1.67 1.75 1icaA9 ARG 23 HD2 -0.36 -0.05 -0.05 -0.04 3.22 2.72 1icaA9 ARG 23 HD3 -0.24 -0.07 -0.04 -0.04 3.22 2.82 1icaA9 GLY 24 H -0.05 0.39 -0.21 -0.55 8.43 8.02 1icaA9 GLY 24 HA2 -0.02 0.09 0.29 -0.51 4.01 3.87 1icaA9 GLY 24 HA3 -0.02 0.06 0.82 -0.51 4.01 4.36 1icaA9 ASN 25 H -0.02 0.34 0.20 -0.55 8.53 8.49 1icaA9 ASN 25 HA -0.01 0.14 0.64 -0.75 4.76 4.78 1icaA9 ASN 25 HB2 -0.03 -0.06 -0.30 -0.04 2.88 2.45 1icaA9 ASN 25 HB3 -0.01 0.00 -0.06 -0.04 2.79 2.68 1icaA9 ASN 25 HD21 -0.03 -0.00 -0.16 -0.04 7.03 6.80 1icaA9 ASN 25 HD22 -0.02 0.00 -0.23 -0.04 7.74 7.45 1icaA9 ARG 26 H 0.02 0.22 0.18 -0.55 8.46 8.33 1icaA9 ARG 26 HA 0.02 0.21 0.79 -0.75 4.34 4.61 1icaA9 ARG 26 HB2 0.02 -0.00 0.03 -0.04 1.90 1.91 1icaA9 ARG 26 HB3 0.01 0.09 -0.08 -0.04 1.80 1.78 1icaA9 ARG 26 HG2 0.04 -0.00 -0.00 -0.04 1.67 1.66 1icaA9 ARG 26 HG3 0.02 0.00 -0.03 -0.04 1.67 1.62 1icaA9 ARG 26 HD2 0.01 0.10 -0.18 -0.04 3.22 3.11 1icaA9 ARG 26 HD3 0.02 0.07 0.13 -0.04 3.22 3.39 1icaA9 GLY 27 H 0.06 0.32 0.13 -0.55 8.43 8.40 1icaA9 GLY 27 HA2 0.22 0.18 0.74 -0.51 4.01 4.65 1icaA9 GLY 27 HA3 0.32 0.03 0.26 -0.51 4.01 4.11 1icaA9 GLY 28 H 0.12 0.34 -0.16 -0.55 8.43 8.18 1icaA9 GLY 28 HA2 -0.03 0.33 0.76 -0.51 4.01 4.57 1icaA9 GLY 28 HA3 0.05 0.04 0.04 -0.51 4.01 3.63 1icaA9 TYR 29 H -0.28 0.34 -0.35 -0.55 8.29 7.44 1icaA9 TYR 29 HA 0.09 0.12 0.75 -0.75 4.56 4.76 1icaA9 TYR 29 HB2 -0.34 -0.05 0.13 -0.04 3.06 2.76 1icaA9 TYR 29 HB3 -0.23 0.01 -0.08 -0.04 2.98 2.64 1icaA9 TYR 29 HD2 -0.05 -0.05 -0.11 -0.04 7.15 6.91 1icaA9 TYR 29 HE2 -0.02 -0.02 -0.03 -0.04 6.85 6.75 1icaA9 CYS 30 H 0.33 0.10 0.11 -0.55 8.50 8.49 1icaA9 CYS 30 HA -0.01 0.19 1.04 -0.75 4.58 5.05 1icaA9 CYS 30 HB2 0.08 0.12 -0.11 -0.04 2.97 3.01 1icaA9 CYS 30 HB3 0.12 -0.06 -0.38 -0.04 2.97 2.60 1icaA9 ASN 31 H 0.02 0.62 0.30 -0.55 8.53 8.93 1icaA9 ASN 31 HA 0.09 0.24 0.92 -0.75 4.76 5.25 1icaA9 ASN 31 HB2 0.02 0.12 0.12 -0.04 2.88 3.09 1icaA9 ASN 31 HB3 -0.01 -0.02 -0.04 -0.04 2.79 2.68 1icaA9 ASN 31 HD21 0.01 -0.08 0.33 -0.04 7.03 7.25 1icaA9 ASN 31 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.63 1icaA9 GLY 32 H 0.05 0.65 0.05 -0.55 8.43 8.64 1icaA9 GLY 32 HA2 0.03 0.07 0.25 -0.51 4.01 3.85 1icaA9 GLY 32 HA3 0.03 0.00 0.33 -0.51 4.01 3.85 1icaA9 LYS 33 H 0.02 0.07 0.02 -0.55 8.42 7.97 1icaA9 LYS 33 HA 0.01 0.01 0.37 -0.75 4.32 3.95 1icaA9 LYS 33 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 1icaA9 LYS 33 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 1icaA9 LYS 33 HG2 0.00 0.02 0.02 -0.04 1.46 1.46 1icaA9 LYS 33 HG3 0.01 -0.01 0.09 -0.04 1.46 1.50 1icaA9 LYS 33 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 1icaA9 LYS 33 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 1icaA9 LYS 33 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1icaA9 LYS 33 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1icaA9 GLY 34 H 0.02 0.40 -0.19 -0.55 8.43 8.12 1icaA9 GLY 34 HA2 0.03 -0.03 0.19 -0.51 4.01 3.69 1icaA9 GLY 34 HA3 0.01 0.14 0.82 -0.51 4.01 4.47 1icaA9 VAL 35 H 0.02 0.20 0.20 -0.55 8.24 8.11 1icaA9 VAL 35 HA 0.00 0.17 0.82 -0.75 4.13 4.37 1icaA9 VAL 35 HB 0.00 -0.03 -0.01 -0.04 2.12 2.04 1icaA9 VAL 35 HG13 -0.00 0.05 0.03 -0.04 0.97 1.00 1icaA9 VAL 35 HG23 0.00 0.01 -0.27 -0.04 0.95 0.64 1icaA9 CYS 36 H 0.00 0.13 0.13 -0.55 8.50 8.22 1icaA9 CYS 36 HA 0.00 0.12 0.61 -0.75 4.58 4.56 1icaA9 CYS 36 HB2 0.01 -0.03 0.09 -0.04 2.97 3.00 1icaA9 CYS 36 HB3 0.02 0.08 -0.09 -0.04 2.97 2.94 1icaA9 VAL 37 H -0.12 0.72 0.40 -0.55 8.24 8.68 1icaA9 VAL 37 HA -0.05 0.13 0.71 -0.75 4.13 4.17 1icaA9 VAL 37 HB -0.21 0.01 -0.08 -0.04 2.12 1.79 1icaA9 VAL 37 HG13 -0.08 0.02 -0.11 -0.04 0.97 0.76 1icaA9 VAL 37 HG23 -0.05 0.01 -0.25 -0.04 0.95 0.62 1icaA9 CYS 38 H -0.07 0.19 0.06 -0.55 8.50 8.13 1icaA9 CYS 38 HA -0.08 0.16 0.84 -0.75 4.58 4.75 1icaA9 CYS 38 HB2 -0.04 0.01 0.17 -0.04 2.97 3.07 1icaA9 CYS 38 HB3 -0.05 0.04 0.00 -0.04 2.97 2.92 1icaA9 ARG 39 H -0.15 0.73 0.18 -0.55 8.46 8.67 1icaA9 ARG 39 HA -0.04 0.15 0.71 -0.75 4.34 4.40 1icaA9 ARG 39 HB2 -0.21 0.09 0.09 -0.04 1.90 1.83 1icaA9 ARG 39 HB3 0.10 0.06 0.06 -0.04 1.80 1.99 1icaA9 ARG 39 HG2 -0.21 -0.09 -0.32 -0.04 1.67 1.00 1icaA9 ARG 39 HG3 -0.32 0.02 -0.11 -0.04 1.67 1.21 1icaA9 ARG 39 HD2 -0.02 0.01 0.02 -0.04 3.22 3.19 1icaA9 ARG 39 HD3 -0.03 0.00 -0.07 -0.04 3.22 3.08 1icaA9 ASN 40 H 0.04 0.16 0.07 -0.55 8.53 8.25 1icaA9 ASN 40 HA 0.03 0.15 0.66 -0.75 4.76 4.85 1icaA9 ASN 40 HB2 0.02 0.05 0.06 -0.04 2.88 2.97 1icaA9 ASN 40 HB3 0.01 0.07 -0.03 -0.04 2.79 2.81 1icaA9 ASN 40 HD21 0.01 0.05 0.01 -0.04 7.03 7.05 1icaA9 ASN 40 HD22 0.01 0.02 0.03 -0.04 7.74 7.76