============================================================================= 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 2.697 5.989 -0.158 -99.200 -91.000 HIS 19 0.900 2.504 -8.589 4.634 -99.200 -91.000 TYR 29 0.840 -4.667 1.189 -1.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1icaA5 ALA 1 HA 0.14 -0.17 0.32 -0.75 4.34 3.88 1icaA5 ALA 1 HB3 0.08 0.02 0.10 -0.04 1.41 1.58 1icaA5 THR 2 H 0.05 -0.06 0.17 -0.55 8.28 7.89 1icaA5 THR 2 HA 0.02 0.22 0.75 -0.75 4.39 4.63 1icaA5 THR 2 HB 0.02 0.02 0.13 -0.04 4.32 4.45 1icaA5 THR 2 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19 1icaA5 CYS 3 H 0.06 0.09 -0.08 -0.55 8.50 8.01 1icaA5 CYS 3 HA 0.04 0.23 0.71 -0.75 4.58 4.81 1icaA5 CYS 3 HB2 0.03 0.07 -0.37 -0.04 2.97 2.66 1icaA5 CYS 3 HB3 0.01 0.00 -0.58 -0.04 2.97 2.36 1icaA5 ASP 4 H 0.02 0.11 0.06 -0.55 8.40 8.04 1icaA5 ASP 4 HA -1.00 -0.10 0.29 -0.75 4.63 3.07 1icaA5 ASP 4 HB2 0.05 0.10 0.41 -0.04 2.71 3.24 1icaA5 ASP 4 HB3 -0.08 0.15 -0.02 -0.04 2.70 2.71 1icaA5 LEU 5 H -0.58 0.10 0.07 -0.55 8.37 7.41 1icaA5 LEU 5 HA 0.15 0.01 0.30 -0.75 4.35 4.05 1icaA5 LEU 5 HB2 -0.04 0.04 0.02 -0.04 1.64 1.62 1icaA5 LEU 5 HB3 0.01 0.06 0.03 -0.04 1.64 1.71 1icaA5 LEU 5 HG -0.08 -0.10 0.10 -0.04 1.64 1.51 1icaA5 LEU 5 HD13 -0.01 0.01 0.00 -0.04 0.93 0.90 1icaA5 LEU 5 HD23 0.09 0.02 0.06 -0.04 0.89 1.02 1icaA5 LEU 6 H 0.28 -0.13 -0.05 -0.55 8.37 7.93 1icaA5 LEU 6 HA 0.05 0.23 0.69 -0.75 4.35 4.57 1icaA5 LEU 6 HB2 0.11 -0.29 0.19 -0.04 1.64 1.60 1icaA5 LEU 6 HB3 0.06 0.06 0.05 -0.04 1.64 1.77 1icaA5 LEU 6 HG 0.26 0.00 -0.10 -0.04 1.64 1.77 1icaA5 LEU 6 HD13 0.10 -0.05 0.03 -0.04 0.93 0.97 1icaA5 LEU 6 HD23 0.06 0.03 0.03 -0.04 0.89 0.96 1icaA5 SER 7 H 0.08 -0.08 0.12 -0.55 8.46 8.04 1icaA5 SER 7 HA 0.03 0.31 0.71 -0.75 4.49 4.78 1icaA5 SER 7 HB2 0.02 0.14 -0.12 -0.04 3.95 3.95 1icaA5 SER 7 HB3 0.02 -0.04 -0.23 -0.04 3.93 3.63 1icaA5 GLY 8 H 0.02 0.17 0.14 -0.55 8.43 8.22 1icaA5 GLY 8 HA2 0.03 0.19 0.67 -0.51 4.01 4.39 1icaA5 GLY 8 HA3 0.02 0.08 0.31 -0.51 4.01 3.91 1icaA5 THR 9 H 0.01 -0.08 -0.03 -0.55 8.28 7.63 1icaA5 THR 9 HA -0.00 0.26 0.73 -0.75 4.39 4.63 1icaA5 THR 9 HB -0.00 0.06 0.17 -0.04 4.32 4.50 1icaA5 THR 9 HG23 0.00 0.00 -0.10 -0.04 1.22 1.08 1icaA5 GLY 10 H 0.00 0.18 -0.57 -0.55 8.43 7.49 1icaA5 GLY 10 HA2 -0.01 0.28 0.70 -0.51 4.01 4.48 1icaA5 GLY 10 HA3 0.00 -0.15 0.30 -0.51 4.01 3.65 1icaA5 ILE 11 H -0.08 0.14 0.11 -0.55 8.25 7.86 1icaA5 ILE 11 HA -0.09 0.18 0.40 -0.75 4.18 3.90 1icaA5 ILE 11 HB -0.14 0.06 0.10 -0.04 1.89 1.88 1icaA5 ILE 11 HG12 -0.21 0.05 -0.06 -0.04 1.49 1.23 1icaA5 ILE 11 HG13 -0.89 -0.11 -0.16 -0.04 1.21 0.01 1icaA5 ILE 11 HG23 -0.05 0.03 0.06 -0.04 0.93 0.92 1icaA5 ILE 11 HD13 -0.33 -0.04 -0.16 -0.04 0.88 0.31 1icaA5 ASN 12 H -0.18 -0.14 -0.65 -0.55 8.53 7.02 1icaA5 ASN 12 HA -0.01 0.03 0.25 -0.75 4.76 4.27 1icaA5 ASN 12 HB2 -0.01 0.02 0.02 -0.04 2.88 2.86 1icaA5 ASN 12 HB3 -0.06 0.11 -0.41 -0.04 2.79 2.39 1icaA5 ASN 12 HD21 0.01 -0.05 -0.00 -0.04 7.03 6.94 1icaA5 ASN 12 HD22 0.00 -0.10 0.06 -0.04 7.74 7.66 1icaA5 HIS 13 H -0.26 0.33 -0.25 -0.55 8.41 7.69 1icaA5 HIS 13 HA 0.02 -0.02 0.26 -0.75 4.63 4.13 1icaA5 HIS 13 HB2 0.03 0.26 0.30 -0.04 3.26 3.81 1icaA5 HIS 13 HB3 0.05 0.05 0.25 -0.04 3.20 3.51 1icaA5 HIS 13 HD2 0.01 0.04 -0.09 -0.04 6.97 6.89 1icaA5 HIS 13 HE1 0.02 -0.05 -0.35 -0.04 7.75 7.33 1icaA5 SER 14 H 0.15 0.35 0.19 -0.55 8.46 8.60 1icaA5 SER 14 HA 0.07 0.08 0.44 -0.75 4.49 4.33 1icaA5 SER 14 HB2 0.06 0.05 -0.16 -0.04 3.95 3.87 1icaA5 SER 14 HB3 0.04 0.13 0.30 -0.04 3.93 4.36 1icaA5 ALA 15 H 0.03 0.44 -0.57 -0.55 8.40 7.76 1icaA5 ALA 15 HA 0.03 0.11 0.38 -0.75 4.34 4.10 1icaA5 ALA 15 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1icaA5 CYS 16 H 0.04 0.04 -0.28 -0.55 8.50 7.76 1icaA5 CYS 16 HA 0.06 0.10 0.32 -0.75 4.58 4.31 1icaA5 CYS 16 HB2 0.07 -0.06 -0.09 -0.04 2.97 2.85 1icaA5 CYS 16 HB3 0.05 0.07 -0.08 -0.04 2.97 2.97 1icaA5 ALA 17 H 0.07 -0.08 -0.39 -0.55 8.40 7.46 1icaA5 ALA 17 HA 0.07 0.11 0.62 -0.75 4.34 4.38 1icaA5 ALA 17 HB3 0.06 0.04 0.19 -0.04 1.41 1.65 1icaA5 ALA 18 H 0.05 0.59 -0.03 -0.55 8.40 8.46 1icaA5 ALA 18 HA 0.03 0.00 0.36 -0.75 4.34 3.98 1icaA5 ALA 18 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 1icaA5 HIS 19 H 0.13 0.33 -0.25 -0.55 8.41 8.08 1icaA5 HIS 19 HA 0.01 -0.00 0.37 -0.75 4.63 4.26 1icaA5 HIS 19 HB2 0.01 -0.01 0.11 -0.04 3.26 3.33 1icaA5 HIS 19 HB3 0.01 0.15 0.17 -0.04 3.20 3.48 1icaA5 HIS 19 HD2 0.01 -0.03 -0.10 -0.04 6.97 6.80 1icaA5 HIS 19 HE1 0.00 0.01 -0.02 -0.04 7.75 7.70 1icaA5 CYS 20 H 0.08 0.55 -0.04 -0.55 8.50 8.55 1icaA5 CYS 20 HA -0.10 -0.04 0.35 -0.75 4.58 4.04 1icaA5 CYS 20 HB2 0.04 0.26 0.10 -0.04 2.97 3.33 1icaA5 CYS 20 HB3 0.02 -0.18 -0.05 -0.04 2.97 2.71 1icaA5 LEU 21 H 0.01 0.78 -0.08 -0.55 8.37 8.54 1icaA5 LEU 21 HA -0.01 0.18 0.51 -0.75 4.35 4.28 1icaA5 LEU 21 HB2 0.01 0.14 0.19 -0.04 1.64 1.94 1icaA5 LEU 21 HB3 0.00 -0.03 0.01 -0.04 1.64 1.58 1icaA5 LEU 21 HG 0.01 -0.08 -0.02 -0.04 1.64 1.51 1icaA5 LEU 21 HD13 0.00 0.03 0.09 -0.04 0.93 1.01 1icaA5 LEU 21 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 1icaA5 LEU 22 H -0.03 0.56 -0.07 -0.55 8.37 8.29 1icaA5 LEU 22 HA -0.02 -0.03 0.36 -0.75 4.35 3.91 1icaA5 LEU 22 HB2 -0.10 0.16 0.19 -0.04 1.64 1.86 1icaA5 LEU 22 HB3 -0.03 -0.06 0.02 -0.04 1.64 1.53 1icaA5 LEU 22 HG 0.00 0.26 0.10 -0.04 1.64 1.96 1icaA5 LEU 22 HD13 0.04 -0.04 -0.01 -0.04 0.93 0.89 1icaA5 LEU 22 HD23 0.00 -0.03 0.02 -0.04 0.89 0.85 1icaA5 ARG 23 H -0.13 0.37 -0.17 -0.55 8.46 7.98 1icaA5 ARG 23 HA -0.06 -0.05 0.39 -0.75 4.34 3.86 1icaA5 ARG 23 HB2 -0.13 0.10 0.19 -0.04 1.90 2.02 1icaA5 ARG 23 HB3 -0.06 -0.04 -0.08 -0.04 1.80 1.58 1icaA5 ARG 23 HG2 -0.06 -0.01 0.03 -0.04 1.67 1.59 1icaA5 ARG 23 HG3 -0.15 -0.02 0.03 -0.04 1.67 1.49 1icaA5 ARG 23 HD2 -0.11 -0.04 -0.03 -0.04 3.22 2.99 1icaA5 ARG 23 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.07 1icaA5 GLY 24 H -0.04 0.38 -0.10 -0.55 8.43 8.12 1icaA5 GLY 24 HA2 -0.02 0.11 0.32 -0.51 4.01 3.92 1icaA5 GLY 24 HA3 -0.02 0.06 0.81 -0.51 4.01 4.35 1icaA5 ASN 25 H -0.02 0.32 0.20 -0.55 8.53 8.49 1icaA5 ASN 25 HA -0.00 0.16 0.75 -0.75 4.76 4.91 1icaA5 ASN 25 HB2 -0.00 -0.03 -0.20 -0.04 2.88 2.62 1icaA5 ASN 25 HB3 0.01 -0.09 -0.03 -0.04 2.79 2.65 1icaA5 ASN 25 HD21 -0.04 0.34 -0.02 -0.04 7.03 7.27 1icaA5 ASN 25 HD22 -0.02 0.02 -0.22 -0.04 7.74 7.48 1icaA5 ARG 26 H 0.00 0.25 0.13 -0.55 8.46 8.29 1icaA5 ARG 26 HA 0.01 0.21 0.82 -0.75 4.34 4.62 1icaA5 ARG 26 HB2 -0.01 -0.00 0.20 -0.04 1.90 2.06 1icaA5 ARG 26 HB3 -0.00 0.06 -0.04 -0.04 1.80 1.78 1icaA5 ARG 26 HG2 -0.01 0.03 0.06 -0.04 1.67 1.70 1icaA5 ARG 26 HG3 -0.01 0.00 0.06 -0.04 1.67 1.67 1icaA5 ARG 26 HD2 -0.01 0.08 -0.06 -0.04 3.22 3.20 1icaA5 ARG 26 HD3 -0.00 -0.04 0.08 -0.04 3.22 3.22 1icaA5 GLY 27 H 0.03 0.05 -0.09 -0.55 8.43 7.87 1icaA5 GLY 27 HA2 0.01 0.23 0.76 -0.51 4.01 4.51 1icaA5 GLY 27 HA3 0.06 -0.26 0.47 -0.51 4.01 3.77 1icaA5 GLY 28 H 0.24 0.09 0.16 -0.55 8.43 8.37 1icaA5 GLY 28 HA2 0.12 0.14 0.23 -0.51 4.01 3.99 1icaA5 GLY 28 HA3 0.10 0.05 0.77 -0.51 4.01 4.43 1icaA5 TYR 29 H 0.35 0.36 0.29 -0.55 8.29 8.74 1icaA5 TYR 29 HA -0.00 0.07 0.81 -0.75 4.56 4.69 1icaA5 TYR 29 HB2 -0.09 0.06 0.17 -0.04 3.06 3.16 1icaA5 TYR 29 HB3 -0.04 -0.01 -0.05 -0.04 2.98 2.85 1icaA5 TYR 29 HD2 -0.02 -0.03 0.02 -0.04 7.15 7.08 1icaA5 TYR 29 HE2 -0.00 0.03 -0.30 -0.04 6.85 6.54 1icaA5 CYS 30 H -0.03 0.19 0.04 -0.55 8.50 8.14 1icaA5 CYS 30 HA -0.30 0.16 1.03 -0.75 4.58 4.71 1icaA5 CYS 30 HB2 -0.03 0.13 -0.09 -0.04 2.97 2.94 1icaA5 CYS 30 HB3 0.02 -0.04 -0.26 -0.04 2.97 2.65 1icaA5 ASN 31 H -0.17 0.67 0.29 -0.55 8.53 8.78 1icaA5 ASN 31 HA -0.03 0.13 0.87 -0.75 4.76 4.98 1icaA5 ASN 31 HB2 -0.02 0.01 0.07 -0.04 2.88 2.90 1icaA5 ASN 31 HB3 -0.16 0.06 -0.12 -0.04 2.79 2.53 1icaA5 ASN 31 HD21 -0.09 -0.03 0.26 -0.04 7.03 7.13 1icaA5 ASN 31 HD22 -0.06 0.01 -0.10 -0.04 7.74 7.55 1icaA5 GLY 32 H 0.01 0.15 0.15 -0.55 8.43 8.19 1icaA5 GLY 32 HA2 0.01 0.09 0.32 -0.51 4.01 3.91 1icaA5 GLY 32 HA3 0.00 0.06 0.34 -0.51 4.01 3.90 1icaA5 LYS 33 H -0.01 0.05 -0.05 -0.55 8.42 7.86 1icaA5 LYS 33 HA -0.01 0.04 0.36 -0.75 4.32 3.96 1icaA5 LYS 33 HB2 -0.02 -0.07 0.02 -0.04 1.87 1.76 1icaA5 LYS 33 HB3 -0.01 0.05 -0.04 -0.04 1.79 1.75 1icaA5 LYS 33 HG2 -0.01 0.04 0.01 -0.04 1.46 1.46 1icaA5 LYS 33 HG3 -0.01 0.00 0.07 -0.04 1.46 1.48 1icaA5 LYS 33 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1icaA5 LYS 33 HD3 -0.01 -0.11 -0.05 -0.04 1.68 1.47 1icaA5 LYS 33 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1icaA5 LYS 33 HE3 -0.03 -0.03 -0.06 -0.04 2.99 2.83 1icaA5 GLY 34 H -0.02 0.41 -0.19 -0.55 8.43 8.08 1icaA5 GLY 34 HA2 -0.00 -0.03 0.23 -0.51 4.01 3.69 1icaA5 GLY 34 HA3 -0.01 0.15 0.80 -0.51 4.01 4.44 1icaA5 VAL 35 H -0.04 0.14 0.20 -0.55 8.24 7.99 1icaA5 VAL 35 HA -0.03 0.19 0.78 -0.75 4.13 4.32 1icaA5 VAL 35 HB -0.04 -0.03 -0.04 -0.04 2.12 1.97 1icaA5 VAL 35 HG13 -0.03 0.05 0.07 -0.04 0.97 1.02 1icaA5 VAL 35 HG23 -0.02 0.02 -0.30 -0.04 0.95 0.60 1icaA5 CYS 36 H -0.04 0.16 0.15 -0.55 8.50 8.22 1icaA5 CYS 36 HA -0.13 0.13 0.83 -0.75 4.58 4.65 1icaA5 CYS 36 HB2 -0.03 -0.01 0.10 -0.04 2.97 3.00 1icaA5 CYS 36 HB3 -0.02 0.05 -0.06 -0.04 2.97 2.90 1icaA5 VAL 37 H -0.25 0.72 0.40 -0.55 8.24 8.56 1icaA5 VAL 37 HA -0.03 0.14 0.65 -0.75 4.13 4.13 1icaA5 VAL 37 HB -0.49 -0.03 -0.14 -0.04 2.12 1.42 1icaA5 VAL 37 HG13 0.06 0.08 0.02 -0.04 0.97 1.09 1icaA5 VAL 37 HG23 -0.12 -0.00 -0.30 -0.04 0.95 0.49 1icaA5 CYS 38 H 0.07 0.22 0.14 -0.55 8.50 8.38 1icaA5 CYS 38 HA 0.15 0.01 0.80 -0.75 4.58 4.79 1icaA5 CYS 38 HB2 0.06 0.05 0.02 -0.04 2.97 3.06 1icaA5 CYS 38 HB3 0.05 0.01 -0.02 -0.04 2.97 2.97 1icaA5 ARG 39 H 0.10 0.05 0.17 -0.55 8.46 8.22 1icaA5 ARG 39 HA 0.05 0.21 0.72 -0.75 4.34 4.56 1icaA5 ARG 39 HB2 -0.05 -0.15 -0.21 -0.04 1.90 1.44 1icaA5 ARG 39 HB3 -0.13 0.08 -0.11 -0.04 1.80 1.60 1icaA5 ARG 39 HG2 0.08 0.07 -0.02 -0.04 1.67 1.76 1icaA5 ARG 39 HG3 -0.28 0.02 -0.05 -0.04 1.67 1.31 1icaA5 ARG 39 HD2 -0.07 0.20 0.02 -0.04 3.22 3.34 1icaA5 ARG 39 HD3 -0.00 -0.12 0.15 -0.04 3.22 3.21 1icaA5 ASN 40 H -0.01 0.27 0.03 -0.55 8.53 8.27 1icaA5 ASN 40 HA -0.01 0.18 0.55 -0.75 4.76 4.72 1icaA5 ASN 40 HB2 -0.00 0.04 0.03 -0.04 2.88 2.90 1icaA5 ASN 40 HB3 -0.01 0.09 0.05 -0.04 2.79 2.88 1icaA5 ASN 40 HD21 0.01 0.03 -0.10 -0.04 7.03 6.93 1icaA5 ASN 40 HD22 0.01 0.04 -0.17 -0.04 7.74 7.57