============================================================================= 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 5.023 4.231 -3.208 -99.200 -91.000 HIS 19 0.900 1.775 -7.696 4.742 -99.200 -91.000 TYR 29 0.840 -4.280 2.270 -2.227 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1icaA8 ALA 1 HA 0.03 -0.03 0.20 -0.75 4.34 3.79 1icaA8 ALA 1 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1icaA8 THR 2 H 0.05 0.12 0.13 -0.55 8.28 8.03 1icaA8 THR 2 HA 0.11 0.07 0.97 -0.75 4.39 4.79 1icaA8 THR 2 HB 0.24 0.10 0.15 -0.04 4.32 4.77 1icaA8 THR 2 HG23 0.17 0.00 -0.07 -0.04 1.22 1.28 1icaA8 CYS 3 H 0.17 0.68 0.32 -0.55 8.50 9.12 1icaA8 CYS 3 HA 0.04 0.15 0.68 -0.75 4.58 4.70 1icaA8 CYS 3 HB2 0.02 0.16 -0.41 -0.04 2.97 2.71 1icaA8 CYS 3 HB3 0.03 -0.06 -0.82 -0.04 2.97 2.09 1icaA8 ASP 4 H 0.02 0.09 -0.04 -0.55 8.40 7.92 1icaA8 ASP 4 HA 0.04 0.22 0.87 -0.75 4.63 5.00 1icaA8 ASP 4 HB2 0.01 0.11 -0.08 -0.04 2.71 2.71 1icaA8 ASP 4 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 1icaA8 LEU 5 H -0.00 0.28 0.03 -0.55 8.37 8.14 1icaA8 LEU 5 HA -0.02 0.03 0.85 -0.75 4.35 4.45 1icaA8 LEU 5 HB2 -0.01 0.05 0.21 -0.04 1.64 1.85 1icaA8 LEU 5 HB3 -0.01 0.11 0.17 -0.04 1.64 1.86 1icaA8 LEU 5 HG -0.02 -0.13 -0.15 -0.04 1.64 1.30 1icaA8 LEU 5 HD13 0.00 0.03 0.02 -0.04 0.93 0.95 1icaA8 LEU 5 HD23 -0.06 -0.01 0.05 -0.04 0.89 0.83 1icaA8 LEU 6 H -0.00 0.01 -0.34 -0.55 8.37 7.50 1icaA8 LEU 6 HA -0.00 0.25 0.84 -0.75 4.35 4.69 1icaA8 LEU 6 HB2 0.00 -0.04 -0.00 -0.04 1.64 1.56 1icaA8 LEU 6 HB3 0.00 0.11 0.03 -0.04 1.64 1.75 1icaA8 LEU 6 HG 0.01 -0.34 -0.19 -0.04 1.64 1.07 1icaA8 LEU 6 HD13 0.01 0.03 -0.00 -0.04 0.93 0.93 1icaA8 LEU 6 HD23 0.00 0.09 -0.06 -0.04 0.89 0.88 1icaA8 SER 7 H -0.01 -0.17 0.06 -0.55 8.46 7.80 1icaA8 SER 7 HA -0.01 0.29 0.69 -0.75 4.49 4.71 1icaA8 SER 7 HB2 -0.01 0.04 0.25 -0.04 3.95 4.19 1icaA8 SER 7 HB3 -0.01 0.13 0.11 -0.04 3.93 4.12 1icaA8 GLY 8 H -0.01 0.22 0.14 -0.55 8.43 8.24 1icaA8 GLY 8 HA2 -0.01 0.20 0.58 -0.51 4.01 4.28 1icaA8 GLY 8 HA3 -0.01 0.05 0.36 -0.51 4.01 3.90 1icaA8 THR 9 H -0.01 -0.20 -0.54 -0.55 8.28 6.97 1icaA8 THR 9 HA -0.02 0.21 0.79 -0.75 4.39 4.62 1icaA8 THR 9 HB -0.02 0.02 -0.01 -0.04 4.32 4.27 1icaA8 THR 9 HG23 -0.02 -0.00 -0.13 -0.04 1.22 1.03 1icaA8 GLY 10 H -0.02 -0.12 0.01 -0.55 8.43 7.75 1icaA8 GLY 10 HA2 -0.03 -0.06 0.46 -0.51 4.01 3.88 1icaA8 GLY 10 HA3 -0.05 0.15 0.63 -0.51 4.01 4.23 1icaA8 ILE 11 H -0.09 0.23 0.19 -0.55 8.25 8.03 1icaA8 ILE 11 HA -0.00 -0.06 0.37 -0.75 4.18 3.73 1icaA8 ILE 11 HB -0.16 0.01 0.15 -0.04 1.89 1.84 1icaA8 ILE 11 HG12 -0.44 0.05 0.03 -0.04 1.49 1.09 1icaA8 ILE 11 HG13 -0.18 0.01 0.04 -0.04 1.21 1.03 1icaA8 ILE 11 HG23 0.04 -0.01 0.18 -0.04 0.93 1.10 1icaA8 ILE 11 HD13 -0.66 -0.09 -0.02 -0.04 0.88 0.06 1icaA8 ASN 12 H -0.12 0.06 -1.00 -0.55 8.53 6.93 1icaA8 ASN 12 HA -0.04 0.10 0.19 -0.75 4.76 4.26 1icaA8 ASN 12 HB2 -0.03 0.13 -0.21 -0.04 2.88 2.73 1icaA8 ASN 12 HB3 -0.02 -0.00 -0.20 -0.04 2.79 2.53 1icaA8 ASN 12 HD21 -0.01 0.00 0.00 -0.04 7.03 6.98 1icaA8 ASN 12 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.66 1icaA8 HIS 13 H -0.25 -0.03 -0.51 -0.55 8.41 7.08 1icaA8 HIS 13 HA 0.04 0.02 0.65 -0.75 4.63 4.59 1icaA8 HIS 13 HB2 0.04 -0.03 0.08 -0.04 3.26 3.32 1icaA8 HIS 13 HB3 0.07 0.19 0.17 -0.04 3.20 3.59 1icaA8 HIS 13 HD2 0.04 0.02 0.01 -0.04 6.97 7.00 1icaA8 HIS 13 HE1 0.02 0.03 -0.02 -0.04 7.75 7.73 1icaA8 SER 14 H 0.11 0.09 0.11 -0.55 8.46 8.22 1icaA8 SER 14 HA 0.03 0.06 0.36 -0.75 4.49 4.18 1icaA8 SER 14 HB2 0.06 0.05 0.16 -0.04 3.95 4.18 1icaA8 SER 14 HB3 0.07 0.04 0.19 -0.04 3.93 4.19 1icaA8 ALA 15 H 0.07 0.28 -0.57 -0.55 8.40 7.64 1icaA8 ALA 15 HA 0.04 0.16 0.70 -0.75 4.34 4.49 1icaA8 ALA 15 HB3 0.02 0.05 0.04 -0.04 1.41 1.48 1icaA8 CYS 16 H 0.05 0.63 0.23 -0.55 8.50 8.86 1icaA8 CYS 16 HA 0.06 0.05 0.34 -0.75 4.58 4.27 1icaA8 CYS 16 HB2 0.07 0.07 -0.05 -0.04 2.97 3.02 1icaA8 CYS 16 HB3 0.04 -0.06 -0.11 -0.04 2.97 2.80 1icaA8 ALA 17 H 0.09 -0.07 -0.19 -0.55 8.40 7.68 1icaA8 ALA 17 HA 0.06 0.32 0.53 -0.75 4.34 4.50 1icaA8 ALA 17 HB3 0.06 0.00 0.04 -0.04 1.41 1.47 1icaA8 ALA 18 H 0.05 0.16 -0.34 -0.55 8.40 7.73 1icaA8 ALA 18 HA 0.03 -0.01 0.35 -0.75 4.34 3.95 1icaA8 ALA 18 HB3 0.04 0.06 0.17 -0.04 1.41 1.65 1icaA8 HIS 19 H 0.13 0.51 -0.24 -0.55 8.41 8.27 1icaA8 HIS 19 HA 0.00 -0.02 0.36 -0.75 4.63 4.21 1icaA8 HIS 19 HB2 0.00 -0.03 0.08 -0.04 3.26 3.28 1icaA8 HIS 19 HB3 0.00 0.20 0.17 -0.04 3.20 3.53 1icaA8 HIS 19 HD2 -0.01 -0.03 -0.08 -0.04 6.97 6.81 1icaA8 HIS 19 HE1 -0.00 -0.00 -0.03 -0.04 7.75 7.67 1icaA8 CYS 20 H 0.05 0.57 0.01 -0.55 8.50 8.58 1icaA8 CYS 20 HA -0.18 -0.03 0.38 -0.75 4.58 3.99 1icaA8 CYS 20 HB2 0.01 0.24 0.13 -0.04 2.97 3.31 1icaA8 CYS 20 HB3 -0.02 -0.19 -0.03 -0.04 2.97 2.69 1icaA8 LEU 21 H -0.01 0.74 -0.08 -0.55 8.37 8.48 1icaA8 LEU 21 HA -0.01 0.08 0.47 -0.75 4.35 4.14 1icaA8 LEU 21 HB2 0.01 0.12 0.11 -0.04 1.64 1.83 1icaA8 LEU 21 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.55 1icaA8 LEU 21 HG 0.01 -0.09 -0.08 -0.04 1.64 1.44 1icaA8 LEU 21 HD13 0.00 0.03 0.07 -0.04 0.93 0.99 1icaA8 LEU 21 HD23 0.02 0.00 -0.10 -0.04 0.89 0.76 1icaA8 LEU 22 H -0.02 0.64 -0.04 -0.55 8.37 8.40 1icaA8 LEU 22 HA -0.01 -0.03 0.35 -0.75 4.35 3.90 1icaA8 LEU 22 HB2 -0.05 0.16 0.17 -0.04 1.64 1.88 1icaA8 LEU 22 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 1icaA8 LEU 22 HG 0.01 0.22 0.07 -0.04 1.64 1.90 1icaA8 LEU 22 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.88 1icaA8 LEU 22 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 1icaA8 ARG 23 H -0.09 0.31 -0.23 -0.55 8.46 7.89 1icaA8 ARG 23 HA -0.05 -0.04 0.41 -0.75 4.34 3.91 1icaA8 ARG 23 HB2 -0.10 0.15 0.16 -0.04 1.90 2.07 1icaA8 ARG 23 HB3 -0.06 -0.07 -0.00 -0.04 1.80 1.63 1icaA8 ARG 23 HG2 -0.10 -0.05 0.04 -0.04 1.67 1.52 1icaA8 ARG 23 HG3 -0.23 0.19 0.11 -0.04 1.67 1.70 1icaA8 ARG 23 HD2 -0.21 -0.05 -0.02 -0.04 3.22 2.90 1icaA8 ARG 23 HD3 -0.24 -0.04 -0.02 -0.04 3.22 2.88 1icaA8 GLY 24 H -0.04 0.35 -0.03 -0.55 8.43 8.17 1icaA8 GLY 24 HA2 -0.01 0.10 0.32 -0.51 4.01 3.91 1icaA8 GLY 24 HA3 -0.02 0.07 0.86 -0.51 4.01 4.41 1icaA8 ASN 25 H -0.02 0.26 0.18 -0.55 8.53 8.41 1icaA8 ASN 25 HA -0.00 0.18 0.77 -0.75 4.76 4.96 1icaA8 ASN 25 HB2 -0.01 -0.04 -0.11 -0.04 2.88 2.67 1icaA8 ASN 25 HB3 0.00 -0.01 0.11 -0.04 2.79 2.85 1icaA8 ASN 25 HD21 -0.05 0.37 0.03 -0.04 7.03 7.33 1icaA8 ASN 25 HD22 -0.04 0.01 -0.20 -0.04 7.74 7.47 1icaA8 ARG 26 H 0.02 0.30 0.17 -0.55 8.46 8.40 1icaA8 ARG 26 HA 0.01 0.22 0.76 -0.75 4.34 4.57 1icaA8 ARG 26 HB2 0.01 -0.01 0.18 -0.04 1.90 2.04 1icaA8 ARG 26 HB3 0.01 0.09 -0.07 -0.04 1.80 1.79 1icaA8 ARG 26 HG2 0.02 -0.17 -0.04 -0.04 1.67 1.44 1icaA8 ARG 26 HG3 0.01 0.07 0.03 -0.04 1.67 1.74 1icaA8 ARG 26 HD2 0.01 -0.07 0.06 -0.04 3.22 3.18 1icaA8 ARG 26 HD3 0.01 -0.01 0.05 -0.04 3.22 3.23 1icaA8 GLY 27 H 0.03 0.13 -0.03 -0.55 8.43 8.02 1icaA8 GLY 27 HA2 0.10 0.23 0.71 -0.51 4.01 4.54 1icaA8 GLY 27 HA3 0.11 -0.27 0.35 -0.51 4.01 3.68 1icaA8 GLY 28 H 0.22 0.07 0.14 -0.55 8.43 8.31 1icaA8 GLY 28 HA2 0.05 0.20 0.27 -0.51 4.01 4.02 1icaA8 GLY 28 HA3 0.09 0.05 0.64 -0.51 4.01 4.28 1icaA8 TYR 29 H -0.05 0.32 0.30 -0.55 8.29 8.31 1icaA8 TYR 29 HA 0.03 0.36 0.85 -0.75 4.56 5.04 1icaA8 TYR 29 HB2 0.02 -0.01 0.24 -0.04 3.06 3.27 1icaA8 TYR 29 HB3 0.05 -0.04 -0.06 -0.04 2.98 2.90 1icaA8 TYR 29 HD2 0.02 -0.04 0.10 -0.04 7.15 7.18 1icaA8 TYR 29 HE2 0.01 -0.05 -0.02 -0.04 6.85 6.75 1icaA8 CYS 30 H 0.19 0.11 0.21 -0.55 8.50 8.46 1icaA8 CYS 30 HA -0.15 0.29 0.97 -0.75 4.58 4.93 1icaA8 CYS 30 HB2 -0.03 0.02 -0.14 -0.04 2.97 2.78 1icaA8 CYS 30 HB3 -0.03 0.12 -0.29 -0.04 2.97 2.73 1icaA8 ASN 31 H -0.10 0.65 0.30 -0.55 8.53 8.84 1icaA8 ASN 31 HA 0.02 0.01 0.95 -0.75 4.76 4.99 1icaA8 ASN 31 HB2 -0.02 0.21 0.15 -0.04 2.88 3.17 1icaA8 ASN 31 HB3 -0.15 -0.02 -0.06 -0.04 2.79 2.53 1icaA8 ASN 31 HD21 -0.06 -0.05 0.20 -0.04 7.03 7.08 1icaA8 ASN 31 HD22 -0.05 -0.00 -0.11 -0.04 7.74 7.54 1icaA8 GLY 32 H 0.02 0.59 -0.01 -0.55 8.43 8.48 1icaA8 GLY 32 HA2 0.01 0.07 0.10 -0.51 4.01 3.68 1icaA8 GLY 32 HA3 0.00 0.10 0.24 -0.51 4.01 3.85 1icaA8 LYS 33 H -0.01 0.10 -0.08 -0.55 8.42 7.88 1icaA8 LYS 33 HA -0.01 0.04 0.34 -0.75 4.32 3.93 1icaA8 LYS 33 HB2 -0.02 -0.08 -0.00 -0.04 1.87 1.72 1icaA8 LYS 33 HB3 -0.01 0.03 -0.04 -0.04 1.79 1.72 1icaA8 LYS 33 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 1icaA8 LYS 33 HG3 -0.01 0.01 0.06 -0.04 1.46 1.47 1icaA8 LYS 33 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1icaA8 LYS 33 HD3 -0.02 -0.07 -0.09 -0.04 1.68 1.46 1icaA8 LYS 33 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 1icaA8 LYS 33 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1icaA8 GLY 34 H -0.02 0.42 -0.17 -0.55 8.43 8.11 1icaA8 GLY 34 HA2 -0.01 -0.06 0.20 -0.51 4.01 3.62 1icaA8 GLY 34 HA3 -0.01 0.09 0.78 -0.51 4.01 4.36 1icaA8 VAL 35 H -0.03 0.12 0.18 -0.55 8.24 7.95 1icaA8 VAL 35 HA -0.03 0.19 0.75 -0.75 4.13 4.28 1icaA8 VAL 35 HB -0.04 -0.01 -0.05 -0.04 2.12 1.99 1icaA8 VAL 35 HG13 -0.04 0.04 0.07 -0.04 0.97 1.00 1icaA8 VAL 35 HG23 -0.02 0.01 -0.31 -0.04 0.95 0.58 1icaA8 CYS 36 H -0.05 0.13 0.12 -0.55 8.50 8.15 1icaA8 CYS 36 HA -0.10 0.25 0.63 -0.75 4.58 4.60 1icaA8 CYS 36 HB2 -0.03 -0.02 0.05 -0.04 2.97 2.94 1icaA8 CYS 36 HB3 -0.02 0.02 -0.03 -0.04 2.97 2.90 1icaA8 VAL 37 H -0.22 0.67 0.38 -0.55 8.24 8.52 1icaA8 VAL 37 HA -0.07 0.15 0.71 -0.75 4.13 4.16 1icaA8 VAL 37 HB -0.41 -0.03 -0.09 -0.04 2.12 1.55 1icaA8 VAL 37 HG13 -0.08 0.04 -0.03 -0.04 0.97 0.86 1icaA8 VAL 37 HG23 -0.12 0.01 -0.25 -0.04 0.95 0.56 1icaA8 CYS 38 H -0.04 0.22 0.14 -0.55 8.50 8.28 1icaA8 CYS 38 HA 0.01 0.01 0.77 -0.75 4.58 4.62 1icaA8 CYS 38 HB2 -0.01 0.05 0.05 -0.04 2.97 3.02 1icaA8 CYS 38 HB3 0.00 0.02 0.00 -0.04 2.97 2.95 1icaA8 ARG 39 H 0.08 -0.00 0.15 -0.55 8.46 8.13 1icaA8 ARG 39 HA 0.06 0.25 0.67 -0.75 4.34 4.56 1icaA8 ARG 39 HB2 0.25 -0.09 -0.01 -0.04 1.90 2.01 1icaA8 ARG 39 HB3 0.11 -0.02 0.04 -0.04 1.80 1.90 1icaA8 ARG 39 HG2 0.30 0.03 -0.05 -0.04 1.67 1.90 1icaA8 ARG 39 HG3 0.12 0.04 0.04 -0.04 1.67 1.83 1icaA8 ARG 39 HD2 0.07 0.30 -0.13 -0.04 3.22 3.42 1icaA8 ARG 39 HD3 0.11 -0.17 -0.67 -0.04 3.22 2.45 1icaA8 ASN 40 H 0.05 0.20 0.02 -0.55 8.53 8.25 1icaA8 ASN 40 HA 0.02 0.16 0.62 -0.75 4.76 4.80 1icaA8 ASN 40 HB2 0.02 0.01 0.07 -0.04 2.88 2.94 1icaA8 ASN 40 HB3 0.01 0.07 0.05 -0.04 2.79 2.88 1icaA8 ASN 40 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 1icaA8 ASN 40 HD22 0.01 0.05 -0.07 -0.04 7.74 7.70