============================================================================= 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 3.626 -4.057 5.599 -99.200 -91.000 HIS 15 0.900 1.921 -9.945 -1.408 -99.200 -91.000 PHE 20 1.000 6.119 7.288 -4.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA10 SER 1 HA -0.00 -0.04 0.20 -0.75 4.49 3.90 1ixtA10 SER 1 HB2 -0.01 0.02 -0.10 -0.04 3.95 3.82 1ixtA10 SER 1 HB3 -0.01 0.00 0.07 -0.04 3.93 3.96 1ixtA10 CYS 2 H -0.02 0.21 0.20 -0.55 8.50 8.34 1ixtA10 CYS 2 HA -0.02 0.21 0.78 -0.75 4.58 4.79 1ixtA10 CYS 2 HB2 -0.01 0.04 -0.26 -0.04 2.97 2.70 1ixtA10 CYS 2 HB3 -0.03 -0.15 -0.13 -0.04 2.97 2.62 1ixtA10 ASN 3 H -0.03 0.15 0.07 -0.55 8.53 8.17 1ixtA10 ASN 3 HA -0.06 0.26 0.78 -0.75 4.76 4.98 1ixtA10 ASN 3 HB2 -0.03 -0.04 -0.23 -0.04 2.88 2.54 1ixtA10 ASN 3 HB3 -0.03 -0.02 0.08 -0.04 2.79 2.78 1ixtA10 ASN 3 HD21 -0.06 0.13 0.15 -0.04 7.03 7.21 1ixtA10 ASN 3 HD22 -0.07 -0.04 0.10 -0.04 7.74 7.68 1ixtA10 ASN 4 H -0.06 0.31 0.30 -0.55 8.53 8.54 1ixtA10 ASN 4 HA -0.03 0.14 0.43 -0.75 4.76 4.54 1ixtA10 ASN 4 HB2 -0.03 0.10 -0.24 -0.04 2.88 2.67 1ixtA10 ASN 4 HB3 -0.04 -0.08 -0.10 -0.04 2.79 2.53 1ixtA10 ASN 4 HD21 -0.03 0.06 -0.08 -0.04 7.03 6.95 1ixtA10 ASN 4 HD22 -0.02 0.10 -0.06 -0.04 7.74 7.72 1ixtA10 SER 5 H -0.03 0.26 -0.01 -0.55 8.46 8.14 1ixtA10 SER 5 HA -0.05 -0.04 0.68 -0.75 4.49 4.33 1ixtA10 SER 5 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 1ixtA10 SER 5 HB3 -0.02 0.07 0.03 -0.04 3.93 3.96 1ixtA10 CYS 6 H -0.05 0.16 -0.13 -0.55 8.50 7.94 1ixtA10 CYS 6 HA -0.03 0.27 0.61 -0.75 4.58 4.68 1ixtA10 CYS 6 HB2 -0.06 -0.30 -0.21 -0.04 2.97 2.37 1ixtA10 CYS 6 HB3 -0.07 0.04 -0.28 -0.04 2.97 2.61 1ixtA10 GLN 7 H -0.01 -0.05 0.18 -0.55 8.47 8.04 1ixtA10 GLN 7 HA -0.00 0.28 0.88 -0.75 4.36 4.75 1ixtA10 GLN 7 HB2 -0.00 0.07 -0.03 -0.04 2.15 2.15 1ixtA10 GLN 7 HB3 0.00 -0.05 0.03 -0.04 2.02 1.95 1ixtA10 GLN 7 HG2 0.00 0.04 0.15 -0.04 2.40 2.54 1ixtA10 GLN 7 HG3 -0.00 0.02 0.02 -0.04 2.39 2.39 1ixtA10 GLN 7 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1ixtA10 GLN 7 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 1ixtA10 SER 8 H -0.00 -0.21 -0.01 -0.55 8.46 7.70 1ixtA10 SER 8 HA 0.03 0.30 0.84 -0.75 4.49 4.91 1ixtA10 SER 8 HB2 0.05 0.05 0.10 -0.04 3.95 4.11 1ixtA10 SER 8 HB3 0.02 0.16 -0.04 -0.04 3.93 4.04 1ixtA10 HIS 9 H 0.06 -0.03 0.16 -0.55 8.41 8.06 1ixtA10 HIS 9 HA -0.02 0.15 0.61 -0.75 4.63 4.62 1ixtA10 HIS 9 HB2 -0.01 0.10 -0.20 -0.04 3.26 3.11 1ixtA10 HIS 9 HB3 -0.01 -0.00 0.04 -0.04 3.20 3.18 1ixtA10 HIS 9 HD2 -0.01 0.08 0.09 -0.04 6.97 7.08 1ixtA10 HIS 9 HE1 -0.07 0.03 -0.01 -0.04 7.75 7.66 1ixtA10 SER 10 H 0.10 0.12 0.18 -0.55 8.46 8.31 1ixtA10 SER 10 HA 0.05 0.26 0.59 -0.75 4.49 4.63 1ixtA10 SER 10 HB2 0.03 0.07 0.15 -0.04 3.95 4.16 1ixtA10 SER 10 HB3 0.05 0.09 0.13 -0.04 3.93 4.16 1ixtA10 ASP 11 H -0.00 -0.12 -0.83 -0.55 8.40 6.91 1ixtA10 ASP 11 HA -0.00 0.27 0.58 -0.75 4.63 4.71 1ixtA10 ASP 11 HB2 -0.01 -0.31 0.12 -0.04 2.71 2.47 1ixtA10 ASP 11 HB3 -0.02 0.11 0.31 -0.04 2.70 3.07 1ixtA10 CYS 12 H -0.02 0.21 -0.94 -0.55 8.50 7.20 1ixtA10 CYS 12 HA -0.04 0.14 0.65 -0.75 4.58 4.58 1ixtA10 CYS 12 HB2 -0.05 0.23 -0.07 -0.04 2.97 3.04 1ixtA10 CYS 12 HB3 -0.04 -0.35 0.00 -0.04 2.97 2.54 1ixtA10 ALA 13 H -0.02 -0.01 0.01 -0.55 8.40 7.83 1ixtA10 ALA 13 HA -0.00 0.24 0.76 -0.75 4.34 4.59 1ixtA10 ALA 13 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1ixtA10 SER 14 H 0.01 -0.14 -0.07 -0.55 8.46 7.72 1ixtA10 SER 14 HA 0.04 0.25 0.60 -0.75 4.49 4.63 1ixtA10 SER 14 HB2 0.02 0.17 -0.14 -0.04 3.95 3.95 1ixtA10 SER 14 HB3 0.04 -0.03 0.05 -0.04 3.93 3.94 1ixtA10 HIS 15 H 0.12 0.22 0.04 -0.55 8.41 8.26 1ixtA10 HIS 15 HA 0.01 0.22 0.59 -0.75 4.63 4.70 1ixtA10 HIS 15 HB2 0.01 0.01 0.11 -0.04 3.26 3.34 1ixtA10 HIS 15 HB3 0.01 0.05 0.18 -0.04 3.20 3.39 1ixtA10 HIS 15 HD2 0.02 0.03 -0.04 -0.04 6.97 6.93 1ixtA10 HIS 15 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.72 1ixtA10 CYS 16 H 0.00 0.13 -1.06 -0.55 8.50 7.03 1ixtA10 CYS 16 HA -0.04 0.08 0.16 -0.75 4.58 4.03 1ixtA10 CYS 16 HB2 -0.06 0.01 -0.21 -0.04 2.97 2.67 1ixtA10 CYS 16 HB3 -0.05 -0.04 -0.44 -0.04 2.97 2.40 1ixtA10 ILE 17 H -0.08 0.84 0.24 -0.55 8.25 8.70 1ixtA10 ILE 17 HA -0.34 0.22 0.92 -0.75 4.18 4.23 1ixtA10 ILE 17 HB -0.10 0.04 0.07 -0.04 1.89 1.85 1ixtA10 ILE 17 HG12 -0.04 -0.12 0.11 -0.04 1.49 1.41 1ixtA10 ILE 17 HG13 -0.06 0.03 0.04 -0.04 1.21 1.18 1ixtA10 ILE 17 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.72 1ixtA10 ILE 17 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 1ixtA10 CYS 18 H -0.42 0.13 0.15 -0.55 8.50 7.82 1ixtA10 CYS 18 HA -0.12 0.18 0.54 -0.75 4.58 4.43 1ixtA10 CYS 18 HB2 -0.12 -0.03 0.21 -0.04 2.97 2.98 1ixtA10 CYS 18 HB3 -0.04 0.05 0.00 -0.04 2.97 2.94 1ixtA10 THR 19 H -0.07 0.46 0.19 -0.55 8.28 8.32 1ixtA10 THR 19 HA 0.05 0.24 0.79 -0.75 4.39 4.72 1ixtA10 THR 19 HB -0.10 -0.19 -0.01 -0.04 4.32 3.98 1ixtA10 THR 19 HG23 0.06 0.03 -0.12 -0.04 1.22 1.16 1ixtA10 PHE 20 H 0.37 0.21 0.11 -0.55 8.34 8.48 1ixtA10 PHE 20 HA -0.01 0.13 0.42 -0.75 4.62 4.41 1ixtA10 PHE 20 HB2 -0.01 0.05 0.13 -0.04 3.15 3.28 1ixtA10 PHE 20 HB3 -0.01 0.01 0.13 -0.04 3.06 3.15 1ixtA10 PHE 20 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.17 1ixtA10 PHE 20 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.27 1ixtA10 PHE 20 HZ -0.00 0.02 -0.03 -0.04 7.32 7.26 1ixtA10 ARG 21 H -0.48 -0.03 -0.71 -0.55 8.46 6.68 1ixtA10 ARG 21 HA -0.32 0.24 0.78 -0.75 4.34 4.28 1ixtA10 ARG 21 HB2 -0.33 0.05 0.14 -0.04 1.90 1.72 1ixtA10 ARG 21 HB3 -1.00 -0.03 -0.05 -0.04 1.80 0.69 1ixtA10 ARG 21 HG2 -0.28 -0.09 -0.49 -0.04 1.67 0.76 1ixtA10 ARG 21 HG3 -0.21 0.12 -0.15 -0.04 1.67 1.39 1ixtA10 ARG 21 HD2 -0.34 -0.07 -0.13 -0.04 3.22 2.64 1ixtA10 ARG 21 HD3 -0.16 0.01 -0.11 -0.04 3.22 2.92 1ixtA10 GLY 22 H -0.12 0.41 -0.42 -0.55 8.43 7.76 1ixtA10 GLY 22 HA2 -0.06 0.02 0.44 -0.51 4.01 3.90 1ixtA10 GLY 22 HA3 -0.08 0.50 0.84 -0.51 4.01 4.77 1ixtA10 CYS 23 H -0.09 0.54 -0.02 -0.55 8.50 8.38 1ixtA10 CYS 23 HA -0.09 0.27 0.73 -0.75 4.58 4.74 1ixtA10 CYS 23 HB2 -0.06 -0.10 -0.19 -0.04 2.97 2.58 1ixtA10 CYS 23 HB3 -0.06 -0.10 -0.27 -0.04 2.97 2.50 1ixtA10 GLY 24 H -0.08 0.58 0.06 -0.55 8.43 8.44 1ixtA10 GLY 24 HA2 -0.05 0.15 0.65 -0.51 4.01 4.24 1ixtA10 GLY 24 HA3 -0.07 0.09 0.17 -0.51 4.01 3.69 1ixtA10 ALA 25 H -0.02 0.15 0.05 -0.55 8.40 8.03 1ixtA10 ALA 25 HA -0.00 0.13 0.57 -0.75 4.34 4.28 1ixtA10 ALA 25 HB3 0.03 0.04 -0.08 -0.04 1.41 1.36 1ixtA10 VAL 26 H -0.01 0.25 0.30 -0.55 8.24 8.23 1ixtA10 VAL 26 HA 0.02 0.09 0.45 -0.75 4.13 3.94 1ixtA10 VAL 26 HB -0.00 -0.00 0.12 -0.04 2.12 2.19 1ixtA10 VAL 26 HG13 0.01 0.00 -0.07 -0.04 0.97 0.88 1ixtA10 VAL 26 HG23 0.02 -0.00 0.06 -0.04 0.95 0.99 1ixtA10 ASN 27 H 0.07 0.16 -0.34 -0.55 8.53 7.88 1ixtA10 ASN 27 HA 0.04 0.21 0.35 -0.75 4.76 4.61 1ixtA10 ASN 27 HB2 0.05 0.04 0.04 -0.04 2.88 2.97 1ixtA10 ASN 27 HB3 0.07 0.03 -0.36 -0.04 2.79 2.49 1ixtA10 ASN 27 HD21 0.04 0.03 0.01 -0.04 7.03 7.06 1ixtA10 ASN 27 HD22 0.04 -0.01 0.00 -0.04 7.74 7.73