============================================================================= 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 2.030 3.234 -1.913 -99.200 -91.000 HIS 19 0.900 2.125 -8.084 4.577 -99.200 -91.000 TYR 29 0.840 -4.496 1.830 -1.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1icaA1 ALA 1 HA -0.02 -0.02 0.22 -0.75 4.34 3.76 1icaA1 ALA 1 HB3 -0.03 -0.04 0.03 -0.04 1.41 1.33 1icaA1 THR 2 H -0.06 0.09 0.06 -0.55 8.28 7.82 1icaA1 THR 2 HA -0.12 0.19 0.76 -0.75 4.39 4.47 1icaA1 THR 2 HB -0.30 -0.07 0.08 -0.04 4.32 3.99 1icaA1 THR 2 HG23 -0.09 0.00 -0.16 -0.04 1.22 0.94 1icaA1 CYS 3 H -0.38 0.14 0.09 -0.55 8.50 7.80 1icaA1 CYS 3 HA -0.04 0.14 0.85 -0.75 4.58 4.77 1icaA1 CYS 3 HB2 0.00 0.23 0.07 -0.04 2.97 3.23 1icaA1 CYS 3 HB3 -0.03 -0.08 0.27 -0.04 2.97 3.09 1icaA1 ASP 4 H -0.06 0.18 -0.04 -0.55 8.40 7.93 1icaA1 ASP 4 HA 0.13 0.22 0.75 -0.75 4.63 4.99 1icaA1 ASP 4 HB2 -0.01 0.01 0.13 -0.04 2.71 2.81 1icaA1 ASP 4 HB3 -0.02 0.09 -0.11 -0.04 2.70 2.62 1icaA1 LEU 5 H -0.07 0.04 0.14 -0.55 8.37 7.94 1icaA1 LEU 5 HA -0.21 0.11 0.83 -0.75 4.35 4.32 1icaA1 LEU 5 HB2 -0.04 -0.00 -0.07 -0.04 1.64 1.49 1icaA1 LEU 5 HB3 -0.05 0.12 -0.11 -0.04 1.64 1.55 1icaA1 LEU 5 HG -0.02 -0.08 -0.24 -0.04 1.64 1.26 1icaA1 LEU 5 HD13 0.02 0.03 -0.06 -0.04 0.93 0.88 1icaA1 LEU 5 HD23 -0.10 0.06 -0.06 -0.04 0.89 0.74 1icaA1 LEU 6 H -0.05 -0.05 0.09 -0.55 8.37 7.81 1icaA1 LEU 6 HA -0.03 0.06 0.39 -0.75 4.35 4.01 1icaA1 LEU 6 HB2 -0.04 0.06 0.34 -0.04 1.64 1.95 1icaA1 LEU 6 HB3 -0.03 0.06 0.06 -0.04 1.64 1.69 1icaA1 LEU 6 HG -0.07 -0.20 -0.55 -0.04 1.64 0.78 1icaA1 LEU 6 HD13 -0.04 0.02 -0.04 -0.04 0.93 0.83 1icaA1 LEU 6 HD23 -0.03 0.04 0.01 -0.04 0.89 0.86 1icaA1 SER 7 H -0.04 0.56 0.24 -0.55 8.46 8.69 1icaA1 SER 7 HA -0.02 0.16 0.80 -0.75 4.49 4.68 1icaA1 SER 7 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.91 1icaA1 SER 7 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.89 1icaA1 GLY 8 H -0.01 0.18 0.06 -0.55 8.43 8.12 1icaA1 GLY 8 HA2 -0.01 0.04 0.32 -0.51 4.01 3.86 1icaA1 GLY 8 HA3 -0.01 0.05 0.31 -0.51 4.01 3.86 1icaA1 THR 9 H -0.01 0.03 -0.31 -0.55 8.28 7.44 1icaA1 THR 9 HA -0.01 0.19 0.86 -0.75 4.39 4.68 1icaA1 THR 9 HB -0.00 0.04 0.18 -0.04 4.32 4.50 1icaA1 THR 9 HG23 -0.00 -0.01 -0.12 -0.04 1.22 1.05 1icaA1 GLY 10 H -0.02 0.44 -0.10 -0.55 8.43 8.20 1icaA1 GLY 10 HA2 -0.02 0.18 0.72 -0.51 4.01 4.38 1icaA1 GLY 10 HA3 -0.03 -0.05 0.45 -0.51 4.01 3.88 1icaA1 ILE 11 H -0.03 0.11 0.15 -0.55 8.25 7.93 1icaA1 ILE 11 HA -0.02 0.06 0.33 -0.75 4.18 3.81 1icaA1 ILE 11 HB -0.05 0.01 0.12 -0.04 1.89 1.93 1icaA1 ILE 11 HG12 -0.01 0.05 0.02 -0.04 1.49 1.51 1icaA1 ILE 11 HG13 -0.03 0.00 -0.03 -0.04 1.21 1.11 1icaA1 ILE 11 HG23 -0.16 0.02 -0.02 -0.04 0.93 0.73 1icaA1 ILE 11 HD13 0.00 -0.01 -0.23 -0.04 0.88 0.60 1icaA1 ASN 12 H -0.08 0.03 -0.38 -0.55 8.53 7.55 1icaA1 ASN 12 HA -0.04 -0.04 0.37 -0.75 4.76 4.30 1icaA1 ASN 12 HB2 -0.01 0.16 0.04 -0.04 2.88 3.03 1icaA1 ASN 12 HB3 0.01 0.13 0.05 -0.04 2.79 2.93 1icaA1 ASN 12 HD21 0.02 -0.04 0.04 -0.04 7.03 7.02 1icaA1 ASN 12 HD22 0.01 0.06 0.05 -0.04 7.74 7.83 1icaA1 HIS 13 H -0.18 0.18 -0.02 -0.55 8.41 7.84 1icaA1 HIS 13 HA 0.03 0.16 0.36 -0.75 4.63 4.42 1icaA1 HIS 13 HB2 0.06 -0.05 0.07 -0.04 3.26 3.30 1icaA1 HIS 13 HB3 0.05 0.02 0.04 -0.04 3.20 3.27 1icaA1 HIS 13 HD2 0.04 -0.12 -0.13 -0.04 6.97 6.72 1icaA1 HIS 13 HE1 0.11 0.13 0.01 -0.04 7.75 7.95 1icaA1 SER 14 H 0.22 0.02 -0.76 -0.55 8.46 7.40 1icaA1 SER 14 HA 0.13 0.03 0.29 -0.75 4.49 4.18 1icaA1 SER 14 HB2 0.09 0.01 0.04 -0.04 3.95 4.05 1icaA1 SER 14 HB3 0.06 0.09 0.01 -0.04 3.93 4.04 1icaA1 ALA 15 H 0.06 0.22 -0.31 -0.55 8.40 7.83 1icaA1 ALA 15 HA 0.03 0.01 0.36 -0.75 4.34 3.98 1icaA1 ALA 15 HB3 0.02 0.02 0.07 -0.04 1.41 1.49 1icaA1 CYS 16 H 0.02 0.60 -0.15 -0.55 8.50 8.43 1icaA1 CYS 16 HA 0.03 0.02 0.41 -0.75 4.58 4.29 1icaA1 CYS 16 HB2 -0.01 -0.02 -0.02 -0.04 2.97 2.88 1icaA1 CYS 16 HB3 -0.08 0.16 -0.16 -0.04 2.97 2.84 1icaA1 ALA 17 H -0.06 0.18 -0.14 -0.55 8.40 7.84 1icaA1 ALA 17 HA -0.07 0.21 0.47 -0.75 4.34 4.20 1icaA1 ALA 17 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 1icaA1 ALA 18 H 0.02 0.61 -0.18 -0.55 8.40 8.30 1icaA1 ALA 18 HA 0.01 -0.02 0.33 -0.75 4.34 3.91 1icaA1 ALA 18 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1icaA1 HIS 19 H 0.10 0.45 -0.06 -0.55 8.41 8.36 1icaA1 HIS 19 HA -0.02 -0.04 0.37 -0.75 4.63 4.19 1icaA1 HIS 19 HB2 -0.02 0.02 0.17 -0.04 3.26 3.40 1icaA1 HIS 19 HB3 -0.03 0.13 0.22 -0.04 3.20 3.48 1icaA1 HIS 19 HD2 -0.04 -0.03 -0.09 -0.04 6.97 6.77 1icaA1 HIS 19 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1icaA1 CYS 20 H -0.01 0.66 -0.14 -0.55 8.50 8.46 1icaA1 CYS 20 HA -0.21 -0.05 0.36 -0.75 4.58 3.92 1icaA1 CYS 20 HB2 -0.07 0.35 0.22 -0.04 2.97 3.43 1icaA1 CYS 20 HB3 -0.09 -0.23 -0.03 -0.04 2.97 2.58 1icaA1 LEU 21 H -0.05 0.78 0.04 -0.55 8.37 8.59 1icaA1 LEU 21 HA -0.04 0.13 0.50 -0.75 4.35 4.19 1icaA1 LEU 21 HB2 -0.02 0.17 0.24 -0.04 1.64 1.99 1icaA1 LEU 21 HB3 -0.02 -0.05 0.00 -0.04 1.64 1.53 1icaA1 LEU 21 HG -0.01 -0.10 -0.02 -0.04 1.64 1.47 1icaA1 LEU 21 HD13 -0.01 0.02 0.09 -0.04 0.93 0.98 1icaA1 LEU 21 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.77 1icaA1 LEU 22 H -0.05 0.59 -0.09 -0.55 8.37 8.27 1icaA1 LEU 22 HA -0.03 -0.03 0.34 -0.75 4.35 3.88 1icaA1 LEU 22 HB2 -0.08 0.17 0.14 -0.04 1.64 1.84 1icaA1 LEU 22 HB3 -0.03 -0.06 0.01 -0.04 1.64 1.52 1icaA1 LEU 22 HG -0.01 0.24 0.01 -0.04 1.64 1.84 1icaA1 LEU 22 HD13 0.04 -0.04 -0.03 -0.04 0.93 0.86 1icaA1 LEU 22 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 1icaA1 ARG 23 H -0.13 0.34 -0.22 -0.55 8.46 7.90 1icaA1 ARG 23 HA -0.07 -0.03 0.43 -0.75 4.34 3.92 1icaA1 ARG 23 HB2 -0.20 0.07 0.18 -0.04 1.90 1.91 1icaA1 ARG 23 HB3 -0.10 -0.02 -0.01 -0.04 1.80 1.63 1icaA1 ARG 23 HG2 -0.06 -0.00 0.03 -0.04 1.67 1.60 1icaA1 ARG 23 HG3 -0.10 -0.03 0.04 -0.04 1.67 1.54 1icaA1 ARG 23 HD2 -0.14 -0.02 -0.02 -0.04 3.22 3.00 1icaA1 ARG 23 HD3 -0.07 -0.02 -0.05 -0.04 3.22 3.04 1icaA1 GLY 24 H -0.07 0.34 -0.06 -0.55 8.43 8.10 1icaA1 GLY 24 HA2 -0.03 0.11 0.33 -0.51 4.01 3.91 1icaA1 GLY 24 HA3 -0.03 0.06 0.83 -0.51 4.01 4.36 1icaA1 ASN 25 H -0.05 0.27 0.21 -0.55 8.53 8.41 1icaA1 ASN 25 HA -0.03 0.17 0.77 -0.75 4.76 4.92 1icaA1 ASN 25 HB2 -0.07 -0.00 -0.16 -0.04 2.88 2.61 1icaA1 ASN 25 HB3 -0.06 -0.05 0.12 -0.04 2.79 2.76 1icaA1 ASN 25 HD21 -0.05 0.00 -0.16 -0.04 7.03 6.79 1icaA1 ASN 25 HD22 -0.04 -0.04 -0.11 -0.04 7.74 7.51 1icaA1 ARG 26 H -0.03 0.35 0.19 -0.55 8.46 8.42 1icaA1 ARG 26 HA -0.02 0.18 0.72 -0.75 4.34 4.46 1icaA1 ARG 26 HB2 0.00 -0.04 0.18 -0.04 1.90 2.00 1icaA1 ARG 26 HB3 -0.01 0.06 -0.06 -0.04 1.80 1.75 1icaA1 ARG 26 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.51 1icaA1 ARG 26 HG3 -0.00 0.01 0.00 -0.04 1.67 1.64 1icaA1 ARG 26 HD2 -0.01 0.04 -0.14 -0.04 3.22 3.07 1icaA1 ARG 26 HD3 -0.02 -0.08 0.10 -0.04 3.22 3.18 1icaA1 GLY 27 H -0.05 0.12 0.06 -0.55 8.43 8.02 1icaA1 GLY 27 HA2 -0.02 0.22 0.68 -0.51 4.01 4.38 1icaA1 GLY 27 HA3 -0.07 -0.21 0.39 -0.51 4.01 3.61 1icaA1 GLY 28 H -0.24 0.08 0.08 -0.55 8.43 7.80 1icaA1 GLY 28 HA2 -0.22 0.25 0.33 -0.51 4.01 3.86 1icaA1 GLY 28 HA3 -0.15 0.15 0.62 -0.51 4.01 4.13 1icaA1 TYR 29 H -0.56 0.41 0.28 -0.55 8.29 7.88 1icaA1 TYR 29 HA -0.45 0.15 0.77 -0.75 4.56 4.28 1icaA1 TYR 29 HB2 0.17 0.01 0.21 -0.04 3.06 3.40 1icaA1 TYR 29 HB3 -0.13 0.02 -0.05 -0.04 2.98 2.78 1icaA1 TYR 29 HD2 0.01 0.02 -0.45 -0.04 7.15 6.69 1icaA1 TYR 29 HE2 0.01 -0.04 -0.11 -0.04 6.85 6.67 1icaA1 CYS 30 H 0.39 0.15 0.15 -0.55 8.50 8.64 1icaA1 CYS 30 HA 0.14 0.34 0.73 -0.75 4.58 5.03 1icaA1 CYS 30 HB2 0.09 0.01 -0.02 -0.04 2.97 3.01 1icaA1 CYS 30 HB3 0.14 -0.01 -0.03 -0.04 2.97 3.03 1icaA1 ASN 31 H 0.13 0.43 0.35 -0.55 8.53 8.89 1icaA1 ASN 31 HA 0.17 0.17 0.62 -0.75 4.76 4.96 1icaA1 ASN 31 HB2 0.11 -0.02 0.14 -0.04 2.88 3.07 1icaA1 ASN 31 HB3 0.17 0.07 0.07 -0.04 2.79 3.05 1icaA1 ASN 31 HD21 0.03 0.01 -0.04 -0.04 7.03 6.99 1icaA1 ASN 31 HD22 0.04 0.06 -0.02 -0.04 7.74 7.78 1icaA1 GLY 32 H 0.06 0.13 0.12 -0.55 8.43 8.19 1icaA1 GLY 32 HA2 0.02 0.12 0.33 -0.51 4.01 3.97 1icaA1 GLY 32 HA3 0.02 0.00 0.31 -0.51 4.01 3.84 1icaA1 LYS 33 H 0.03 -0.08 -0.26 -0.55 8.42 7.55 1icaA1 LYS 33 HA 0.02 0.12 0.57 -0.75 4.32 4.27 1icaA1 LYS 33 HB2 0.02 -0.00 0.04 -0.04 1.87 1.88 1icaA1 LYS 33 HB3 0.02 -0.13 0.04 -0.04 1.79 1.68 1icaA1 LYS 33 HG2 0.01 0.03 -0.04 -0.04 1.46 1.43 1icaA1 LYS 33 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.34 1icaA1 LYS 33 HD2 0.02 -0.13 -0.50 -0.04 1.69 1.04 1icaA1 LYS 33 HD3 0.02 0.08 -0.76 -0.04 1.68 0.97 1icaA1 LYS 33 HE2 0.01 -0.05 -0.10 -0.04 2.99 2.81 1icaA1 LYS 33 HE3 0.01 0.08 -0.12 -0.04 2.99 2.91 1icaA1 GLY 34 H 0.04 -0.18 -0.01 -0.55 8.43 7.74 1icaA1 GLY 34 HA2 0.06 0.00 0.23 -0.51 4.01 3.79 1icaA1 GLY 34 HA3 0.03 0.18 0.78 -0.51 4.01 4.50 1icaA1 VAL 35 H 0.05 0.01 0.28 -0.55 8.24 8.04 1icaA1 VAL 35 HA 0.02 0.23 0.82 -0.75 4.13 4.44 1icaA1 VAL 35 HB 0.02 -0.06 -0.01 -0.04 2.12 2.03 1icaA1 VAL 35 HG13 0.00 0.05 0.01 -0.04 0.97 1.00 1icaA1 VAL 35 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 1icaA1 CYS 36 H 0.00 0.16 0.13 -0.55 8.50 8.24 1icaA1 CYS 36 HA -0.01 0.27 0.63 -0.75 4.58 4.72 1icaA1 CYS 36 HB2 -0.01 0.01 0.03 -0.04 2.97 2.95 1icaA1 CYS 36 HB3 -0.02 -0.01 0.18 -0.04 2.97 3.08 1icaA1 VAL 37 H -0.12 0.62 0.41 -0.55 8.24 8.60 1icaA1 VAL 37 HA -0.08 0.17 0.84 -0.75 4.13 4.31 1icaA1 VAL 37 HB -0.12 0.05 0.06 -0.04 2.12 2.07 1icaA1 VAL 37 HG13 -0.00 0.02 -0.20 -0.04 0.97 0.74 1icaA1 VAL 37 HG23 -0.34 0.02 -0.10 -0.04 0.95 0.49 1icaA1 CYS 38 H -0.12 0.19 0.14 -0.55 8.50 8.15 1icaA1 CYS 38 HA -0.22 0.06 0.69 -0.75 4.58 4.36 1icaA1 CYS 38 HB2 -0.09 0.04 -0.02 -0.04 2.97 2.86 1icaA1 CYS 38 HB3 -0.10 0.00 -0.02 -0.04 2.97 2.82 1icaA1 ARG 39 H -0.12 0.08 0.12 -0.55 8.46 7.98 1icaA1 ARG 39 HA -0.05 0.21 0.73 -0.75 4.34 4.48 1icaA1 ARG 39 HB2 -0.05 -0.11 -0.01 -0.04 1.90 1.69 1icaA1 ARG 39 HB3 0.02 0.02 -0.02 -0.04 1.80 1.78 1icaA1 ARG 39 HG2 -0.15 0.12 -0.35 -0.04 1.67 1.25 1icaA1 ARG 39 HG3 0.18 0.02 -0.08 -0.04 1.67 1.75 1icaA1 ARG 39 HD2 0.06 -0.02 0.04 -0.04 3.22 3.25 1icaA1 ARG 39 HD3 0.00 0.02 0.13 -0.04 3.22 3.34 1icaA1 ASN 40 H -0.00 0.15 0.04 -0.55 8.53 8.16 1icaA1 ASN 40 HA -0.01 0.19 0.65 -0.75 4.76 4.83 1icaA1 ASN 40 HB2 -0.01 0.07 0.05 -0.04 2.88 2.95 1icaA1 ASN 40 HB3 -0.01 0.06 -0.09 -0.04 2.79 2.71 1icaA1 ASN 40 HD21 -0.01 0.02 -0.06 -0.04 7.03 6.93 1icaA1 ASN 40 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73