============================================================================= 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 9 0.900 4.034 -3.379 5.516 -99.200 -91.000 HIS 15 0.900 0.036 -8.908 -4.038 -99.200 -91.000 PHE 20 1.000 6.719 6.610 -3.732 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA19 SER 1 HA -0.04 -0.06 0.13 -0.75 4.49 3.77 1ixtA19 SER 1 HB2 -0.04 0.04 -0.13 -0.04 3.95 3.78 1ixtA19 SER 1 HB3 -0.03 -0.00 0.03 -0.04 3.93 3.89 1ixtA19 CYS 2 H -0.07 0.11 0.05 -0.55 8.50 8.04 1ixtA19 CYS 2 HA -0.08 0.01 0.67 -0.75 4.58 4.43 1ixtA19 CYS 2 HB2 -0.10 -0.02 0.29 -0.04 2.97 3.10 1ixtA19 CYS 2 HB3 -0.11 0.10 0.01 -0.04 2.97 2.93 1ixtA19 ASN 3 H -0.05 0.21 0.13 -0.55 8.53 8.27 1ixtA19 ASN 3 HA -0.06 0.21 0.56 -0.75 4.76 4.71 1ixtA19 ASN 3 HB2 -0.04 -0.05 -0.42 -0.04 2.88 2.33 1ixtA19 ASN 3 HB3 -0.03 -0.02 0.18 -0.04 2.79 2.87 1ixtA19 ASN 3 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.97 1ixtA19 ASN 3 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 1ixtA19 ASN 4 H -0.06 0.23 0.24 -0.55 8.53 8.40 1ixtA19 ASN 4 HA -0.03 0.19 0.92 -0.75 4.76 5.09 1ixtA19 ASN 4 HB2 -0.03 0.10 0.05 -0.04 2.88 2.96 1ixtA19 ASN 4 HB3 -0.03 0.07 -0.04 -0.04 2.79 2.75 1ixtA19 ASN 4 HD21 -0.05 -0.41 0.11 -0.04 7.03 6.64 1ixtA19 ASN 4 HD22 -0.04 0.08 0.05 -0.04 7.74 7.78 1ixtA19 SER 5 H -0.02 0.15 0.14 -0.55 8.46 8.18 1ixtA19 SER 5 HA -0.04 -0.03 0.46 -0.75 4.49 4.13 1ixtA19 SER 5 HB2 -0.02 0.03 -0.07 -0.04 3.95 3.86 1ixtA19 SER 5 HB3 -0.02 0.04 0.07 -0.04 3.93 3.99 1ixtA19 CYS 6 H -0.04 0.13 0.15 -0.55 8.50 8.19 1ixtA19 CYS 6 HA -0.03 0.26 0.83 -0.75 4.58 4.89 1ixtA19 CYS 6 HB2 -0.05 -0.20 -0.26 -0.04 2.97 2.42 1ixtA19 CYS 6 HB3 -0.07 0.09 -0.33 -0.04 2.97 2.62 1ixtA19 GLN 7 H -0.01 0.02 0.13 -0.55 8.47 8.06 1ixtA19 GLN 7 HA -0.00 0.27 0.87 -0.75 4.36 4.74 1ixtA19 GLN 7 HB2 -0.00 0.04 -0.03 -0.04 2.15 2.12 1ixtA19 GLN 7 HB3 0.00 -0.04 0.00 -0.04 2.02 1.94 1ixtA19 GLN 7 HG2 0.00 0.02 0.11 -0.04 2.40 2.49 1ixtA19 GLN 7 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 1ixtA19 GLN 7 HE21 0.00 0.00 -0.01 -0.04 6.97 6.92 1ixtA19 GLN 7 HE22 0.00 0.01 0.00 -0.04 7.69 7.67 1ixtA19 SER 8 H 0.00 -0.17 -0.03 -0.55 8.46 7.71 1ixtA19 SER 8 HA 0.03 0.33 0.87 -0.75 4.49 4.96 1ixtA19 SER 8 HB2 0.05 0.06 0.13 -0.04 3.95 4.15 1ixtA19 SER 8 HB3 0.02 0.17 -0.06 -0.04 3.93 4.02 1ixtA19 HIS 9 H 0.08 -0.11 0.22 -0.55 8.41 8.05 1ixtA19 HIS 9 HA -0.01 0.14 0.63 -0.75 4.63 4.64 1ixtA19 HIS 9 HB2 -0.00 0.10 -0.19 -0.04 3.26 3.13 1ixtA19 HIS 9 HB3 -0.00 0.02 0.01 -0.04 3.20 3.18 1ixtA19 HIS 9 HD2 0.00 0.06 0.06 -0.04 6.97 7.05 1ixtA19 HIS 9 HE1 0.00 0.04 0.04 -0.04 7.75 7.79 1ixtA19 SER 10 H 0.10 -0.02 0.21 -0.55 8.46 8.20 1ixtA19 SER 10 HA 0.09 0.30 0.74 -0.75 4.49 4.86 1ixtA19 SER 10 HB2 0.03 0.07 0.16 -0.04 3.95 4.16 1ixtA19 SER 10 HB3 0.04 0.09 0.13 -0.04 3.93 4.16 1ixtA19 ASP 11 H 0.02 -0.09 -0.57 -0.55 8.40 7.21 1ixtA19 ASP 11 HA 0.00 0.26 0.59 -0.75 4.63 4.72 1ixtA19 ASP 11 HB2 0.00 -0.34 0.12 -0.04 2.71 2.45 1ixtA19 ASP 11 HB3 -0.02 0.11 0.24 -0.04 2.70 2.99 1ixtA19 CYS 12 H 0.00 0.15 -0.93 -0.55 8.50 7.18 1ixtA19 CYS 12 HA -0.04 0.19 0.67 -0.75 4.58 4.66 1ixtA19 CYS 12 HB2 -0.01 0.23 -0.05 -0.04 2.97 3.09 1ixtA19 CYS 12 HB3 -0.05 -0.30 -0.03 -0.04 2.97 2.55 1ixtA19 ALA 13 H -0.05 0.04 0.07 -0.55 8.40 7.92 1ixtA19 ALA 13 HA -0.02 0.20 0.60 -0.75 4.34 4.36 1ixtA19 ALA 13 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 1ixtA19 SER 14 H -0.06 -0.11 -0.14 -0.55 8.46 7.60 1ixtA19 SER 14 HA 0.01 0.26 0.57 -0.75 4.49 4.58 1ixtA19 SER 14 HB2 -0.04 0.18 -0.22 -0.04 3.95 3.83 1ixtA19 SER 14 HB3 -0.20 -0.07 -0.01 -0.04 3.93 3.61 1ixtA19 HIS 15 H -0.18 0.18 0.04 -0.55 8.41 7.91 1ixtA19 HIS 15 HA 0.02 0.25 0.61 -0.75 4.63 4.75 1ixtA19 HIS 15 HB2 0.01 0.01 0.20 -0.04 3.26 3.44 1ixtA19 HIS 15 HB3 0.01 0.05 0.08 -0.04 3.20 3.30 1ixtA19 HIS 15 HD2 0.00 -0.11 0.07 -0.04 6.97 6.88 1ixtA19 HIS 15 HE1 -0.00 0.06 0.00 -0.04 7.75 7.76 1ixtA19 CYS 16 H -0.07 0.19 -1.01 -0.55 8.50 7.05 1ixtA19 CYS 16 HA -0.10 0.04 0.18 -0.75 4.58 3.94 1ixtA19 CYS 16 HB2 -0.08 0.03 -0.27 -0.04 2.97 2.61 1ixtA19 CYS 16 HB3 -0.11 -0.00 -0.55 -0.04 2.97 2.27 1ixtA19 ILE 17 H -0.09 0.72 0.06 -0.55 8.25 8.39 1ixtA19 ILE 17 HA -0.24 0.23 0.96 -0.75 4.18 4.38 1ixtA19 ILE 17 HB -0.15 0.05 0.05 -0.04 1.89 1.80 1ixtA19 ILE 17 HG12 -0.03 -0.10 0.14 -0.04 1.49 1.45 1ixtA19 ILE 17 HG13 -0.11 0.00 0.04 -0.04 1.21 1.11 1ixtA19 ILE 17 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 1ixtA19 ILE 17 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 1ixtA19 CYS 18 H -0.64 0.13 0.17 -0.55 8.50 7.61 1ixtA19 CYS 18 HA -0.16 0.16 0.50 -0.75 4.58 4.32 1ixtA19 CYS 18 HB2 -0.29 -0.08 0.17 -0.04 2.97 2.73 1ixtA19 CYS 18 HB3 -0.16 0.00 0.16 -0.04 2.97 2.93 1ixtA19 THR 19 H -0.15 0.96 0.46 -0.55 8.28 9.00 1ixtA19 THR 19 HA -0.06 0.19 0.76 -0.75 4.39 4.52 1ixtA19 THR 19 HB -0.60 -0.22 0.11 -0.04 4.32 3.57 1ixtA19 THR 19 HG23 -0.10 0.04 -0.05 -0.04 1.22 1.07 1ixtA19 PHE 20 H -0.11 0.19 0.14 -0.55 8.34 8.00 1ixtA19 PHE 20 HA -0.02 0.12 0.43 -0.75 4.62 4.41 1ixtA19 PHE 20 HB2 -0.01 0.04 0.09 -0.04 3.15 3.23 1ixtA19 PHE 20 HB3 -0.01 0.02 0.12 -0.04 3.06 3.16 1ixtA19 PHE 20 HD2 -0.01 0.00 0.01 -0.04 7.28 7.24 1ixtA19 PHE 20 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.31 1ixtA19 PHE 20 HZ -0.01 0.03 -0.02 -0.04 7.32 7.28 1ixtA19 ARG 21 H -0.64 0.03 -0.52 -0.55 8.46 6.79 1ixtA19 ARG 21 HA -0.05 0.21 0.67 -0.75 4.34 4.41 1ixtA19 ARG 21 HB2 -0.13 0.05 0.05 -0.04 1.90 1.83 1ixtA19 ARG 21 HB3 -0.44 -0.04 -0.06 -0.04 1.80 1.21 1ixtA19 ARG 21 HG2 -0.25 0.01 -0.67 -0.04 1.67 0.72 1ixtA19 ARG 21 HG3 -0.19 0.07 -0.15 -0.04 1.67 1.36 1ixtA19 ARG 21 HD2 -1.03 -0.10 -0.09 -0.04 3.22 1.95 1ixtA19 ARG 21 HD3 -0.39 0.03 -0.19 -0.04 3.22 2.63 1ixtA19 GLY 22 H -0.11 0.37 -0.58 -0.55 8.43 7.57 1ixtA19 GLY 22 HA2 -0.06 -0.04 0.34 -0.51 4.01 3.73 1ixtA19 GLY 22 HA3 -0.07 0.10 0.43 -0.51 4.01 3.97 1ixtA19 CYS 23 H -0.08 0.38 0.15 -0.55 8.50 8.40 1ixtA19 CYS 23 HA -0.12 0.26 0.74 -0.75 4.58 4.70 1ixtA19 CYS 23 HB2 -0.07 0.22 0.17 -0.04 2.97 3.25 1ixtA19 CYS 23 HB3 -0.08 -0.22 -0.12 -0.04 2.97 2.50 1ixtA19 GLY 24 H -0.14 0.72 0.17 -0.55 8.43 8.63 1ixtA19 GLY 24 HA2 -0.11 0.17 0.81 -0.51 4.01 4.38 1ixtA19 GLY 24 HA3 -0.14 0.10 0.18 -0.51 4.01 3.65 1ixtA19 ALA 25 H -0.11 0.17 0.13 -0.55 8.40 8.05 1ixtA19 ALA 25 HA -0.05 0.15 0.64 -0.75 4.34 4.32 1ixtA19 ALA 25 HB3 -0.13 0.02 0.01 -0.04 1.41 1.27 1ixtA19 VAL 26 H 0.04 0.23 0.23 -0.55 8.24 8.19 1ixtA19 VAL 26 HA 0.00 0.11 0.38 -0.75 4.13 3.87 1ixtA19 VAL 26 HB 0.04 0.02 -0.05 -0.04 2.12 2.09 1ixtA19 VAL 26 HG13 0.02 0.01 0.05 -0.04 0.97 1.02 1ixtA19 VAL 26 HG23 0.06 0.00 0.12 -0.04 0.95 1.09 1ixtA19 ASN 27 H 0.09 0.03 -0.29 -0.55 8.53 7.81 1ixtA19 ASN 27 HA 0.03 0.25 0.59 -0.75 4.76 4.88 1ixtA19 ASN 27 HB2 0.04 0.03 0.03 -0.04 2.88 2.95 1ixtA19 ASN 27 HB3 0.03 0.03 -0.02 -0.04 2.79 2.79 1ixtA19 ASN 27 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.02 1ixtA19 ASN 27 HD22 -0.04 0.01 0.02 -0.04 7.74 7.69