============================================================================= 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 4.015 -3.834 5.789 -99.200 -91.000 HIS 15 0.900 -0.764 -10.650 -2.527 -99.200 -91.000 PHE 20 1.000 6.432 6.983 -4.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ixtA1 SER 1 HA -0.00 0.00 0.19 -0.75 4.49 3.92 1ixtA1 SER 1 HB2 0.00 -0.06 -0.09 -0.04 3.95 3.77 1ixtA1 SER 1 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 1ixtA1 CYS 2 H -0.02 0.19 0.10 -0.55 8.50 8.23 1ixtA1 CYS 2 HA -0.02 0.06 0.78 -0.75 4.58 4.65 1ixtA1 CYS 2 HB2 -0.03 -0.13 0.28 -0.04 2.97 3.05 1ixtA1 CYS 2 HB3 -0.04 0.09 -0.17 -0.04 2.97 2.82 1ixtA1 ASN 3 H -0.02 0.17 0.09 -0.55 8.53 8.23 1ixtA1 ASN 3 HA -0.04 0.25 0.87 -0.75 4.76 5.09 1ixtA1 ASN 3 HB2 -0.02 0.04 -0.23 -0.04 2.88 2.63 1ixtA1 ASN 3 HB3 -0.02 -0.03 0.12 -0.04 2.79 2.82 1ixtA1 ASN 3 HD21 -0.02 0.06 0.08 -0.04 7.03 7.10 1ixtA1 ASN 3 HD22 -0.01 -0.04 0.04 -0.04 7.74 7.69 1ixtA1 ASN 4 H -0.04 0.34 0.26 -0.55 8.53 8.54 1ixtA1 ASN 4 HA -0.02 0.15 0.46 -0.75 4.76 4.59 1ixtA1 ASN 4 HB2 -0.03 0.06 -0.29 -0.04 2.88 2.58 1ixtA1 ASN 4 HB3 -0.04 -0.08 -0.11 -0.04 2.79 2.52 1ixtA1 ASN 4 HD21 -0.03 0.04 -0.10 -0.04 7.03 6.89 1ixtA1 ASN 4 HD22 -0.02 0.11 -0.09 -0.04 7.74 7.70 1ixtA1 SER 5 H -0.03 0.25 -0.02 -0.55 8.46 8.12 1ixtA1 SER 5 HA -0.03 -0.05 0.66 -0.75 4.49 4.31 1ixtA1 SER 5 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 1ixtA1 SER 5 HB3 -0.01 0.07 0.04 -0.04 3.93 3.98 1ixtA1 CYS 6 H -0.04 0.25 -0.12 -0.55 8.50 8.04 1ixtA1 CYS 6 HA -0.03 0.30 0.56 -0.75 4.58 4.65 1ixtA1 CYS 6 HB2 -0.05 -0.33 -0.22 -0.04 2.97 2.33 1ixtA1 CYS 6 HB3 -0.07 0.04 -0.28 -0.04 2.97 2.62 1ixtA1 GLN 7 H -0.01 -0.06 0.17 -0.55 8.47 8.02 1ixtA1 GLN 7 HA -0.00 0.27 0.86 -0.75 4.36 4.74 1ixtA1 GLN 7 HB2 -0.00 0.03 0.02 -0.04 2.15 2.15 1ixtA1 GLN 7 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.94 1ixtA1 GLN 7 HG2 0.00 0.02 0.13 -0.04 2.40 2.51 1ixtA1 GLN 7 HG3 -0.00 0.05 -0.02 -0.04 2.39 2.38 1ixtA1 GLN 7 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1ixtA1 GLN 7 HE22 0.00 -0.01 -0.00 -0.04 7.69 7.64 1ixtA1 SER 8 H 0.00 -0.19 -0.03 -0.55 8.46 7.69 1ixtA1 SER 8 HA 0.03 0.28 0.76 -0.75 4.49 4.81 1ixtA1 SER 8 HB2 0.05 0.05 0.10 -0.04 3.95 4.11 1ixtA1 SER 8 HB3 0.02 0.18 -0.04 -0.04 3.93 4.05 1ixtA1 HIS 9 H 0.06 -0.04 0.17 -0.55 8.41 8.06 1ixtA1 HIS 9 HA -0.01 0.15 0.61 -0.75 4.63 4.63 1ixtA1 HIS 9 HB2 -0.00 0.08 -0.22 -0.04 3.26 3.07 1ixtA1 HIS 9 HB3 -0.01 0.01 0.02 -0.04 3.20 3.18 1ixtA1 HIS 9 HD2 -0.00 0.10 0.10 -0.04 6.97 7.12 1ixtA1 HIS 9 HE1 0.00 0.02 0.01 -0.04 7.75 7.73 1ixtA1 SER 10 H 0.09 0.11 0.18 -0.55 8.46 8.28 1ixtA1 SER 10 HA 0.02 0.27 0.61 -0.75 4.49 4.64 1ixtA1 SER 10 HB2 0.01 0.07 0.13 -0.04 3.95 4.11 1ixtA1 SER 10 HB3 0.02 0.09 0.13 -0.04 3.93 4.13 1ixtA1 ASP 11 H -0.01 -0.14 -0.68 -0.55 8.40 7.02 1ixtA1 ASP 11 HA -0.01 0.27 0.57 -0.75 4.63 4.70 1ixtA1 ASP 11 HB2 -0.01 -0.33 0.13 -0.04 2.71 2.46 1ixtA1 ASP 11 HB3 -0.02 0.09 0.30 -0.04 2.70 3.03 1ixtA1 CYS 12 H -0.04 0.20 -0.98 -0.55 8.50 7.14 1ixtA1 CYS 12 HA -0.05 0.14 0.61 -0.75 4.58 4.53 1ixtA1 CYS 12 HB2 -0.07 0.23 -0.16 -0.04 2.97 2.94 1ixtA1 CYS 12 HB3 -0.05 -0.34 -0.10 -0.04 2.97 2.44 1ixtA1 ALA 13 H -0.04 -0.00 -0.06 -0.55 8.40 7.76 1ixtA1 ALA 13 HA -0.02 0.20 0.51 -0.75 4.34 4.27 1ixtA1 ALA 13 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.40 1ixtA1 SER 14 H -0.03 -0.11 -0.06 -0.55 8.46 7.72 1ixtA1 SER 14 HA -0.11 0.32 0.79 -0.75 4.49 4.74 1ixtA1 SER 14 HB2 0.00 0.05 -0.16 -0.04 3.95 3.80 1ixtA1 SER 14 HB3 0.07 -0.29 0.17 -0.04 3.93 3.83 1ixtA1 HIS 15 H 0.10 0.16 0.06 -0.55 8.41 8.19 1ixtA1 HIS 15 HA -0.00 0.29 0.71 -0.75 4.63 4.87 1ixtA1 HIS 15 HB2 -0.01 -0.03 0.10 -0.04 3.26 3.29 1ixtA1 HIS 15 HB3 -0.00 0.00 0.19 -0.04 3.20 3.34 1ixtA1 HIS 15 HD2 -0.01 -0.02 0.00 -0.04 6.97 6.90 1ixtA1 HIS 15 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1ixtA1 CYS 16 H -0.01 -0.02 -0.71 -0.55 8.50 7.21 1ixtA1 CYS 16 HA -0.02 0.05 0.17 -0.75 4.58 4.03 1ixtA1 CYS 16 HB2 -0.06 0.00 -0.22 -0.04 2.97 2.66 1ixtA1 CYS 16 HB3 -0.05 0.03 -0.40 -0.04 2.97 2.50 1ixtA1 ILE 17 H -0.07 0.74 0.11 -0.55 8.25 8.48 1ixtA1 ILE 17 HA -0.29 0.25 0.89 -0.75 4.18 4.28 1ixtA1 ILE 17 HB -0.12 0.01 0.12 -0.04 1.89 1.86 1ixtA1 ILE 17 HG12 -0.02 -0.17 0.08 -0.04 1.49 1.34 1ixtA1 ILE 17 HG13 -0.07 0.12 -0.02 -0.04 1.21 1.20 1ixtA1 ILE 17 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.81 1ixtA1 ILE 17 HD13 -0.01 0.03 -0.08 -0.04 0.88 0.77 1ixtA1 CYS 18 H -0.39 0.13 0.15 -0.55 8.50 7.84 1ixtA1 CYS 18 HA -0.12 0.19 0.58 -0.75 4.58 4.47 1ixtA1 CYS 18 HB2 -0.11 -0.03 0.20 -0.04 2.97 2.99 1ixtA1 CYS 18 HB3 -0.04 0.05 -0.02 -0.04 2.97 2.92 1ixtA1 THR 19 H -0.10 0.41 0.12 -0.55 8.28 8.16 1ixtA1 THR 19 HA -0.03 0.20 0.63 -0.75 4.39 4.44 1ixtA1 THR 19 HB -0.13 0.14 -0.25 -0.04 4.32 4.04 1ixtA1 THR 19 HG23 -0.25 0.02 -0.31 -0.04 1.22 0.64 1ixtA1 PHE 20 H -0.03 0.20 0.10 -0.55 8.34 8.06 1ixtA1 PHE 20 HA -0.00 0.12 0.41 -0.75 4.62 4.39 1ixtA1 PHE 20 HB2 -0.00 0.05 0.11 -0.04 3.15 3.27 1ixtA1 PHE 20 HB3 -0.00 0.02 0.12 -0.04 3.06 3.16 1ixtA1 PHE 20 HD2 -0.00 0.00 -0.01 -0.04 7.28 7.23 1ixtA1 PHE 20 HE2 -0.00 0.00 -0.03 -0.04 7.38 7.31 1ixtA1 PHE 20 HZ -0.00 0.03 -0.02 -0.04 7.32 7.28 1ixtA1 ARG 21 H -0.53 -0.01 -0.68 -0.55 8.46 6.69 1ixtA1 ARG 21 HA -0.03 0.25 0.81 -0.75 4.34 4.61 1ixtA1 ARG 21 HB2 -0.11 0.06 0.16 -0.04 1.90 1.96 1ixtA1 ARG 21 HB3 -0.35 -0.02 -0.03 -0.04 1.80 1.36 1ixtA1 ARG 21 HG2 -0.29 -0.09 -0.41 -0.04 1.67 0.85 1ixtA1 ARG 21 HG3 -0.17 0.15 -0.06 -0.04 1.67 1.54 1ixtA1 ARG 21 HD2 -0.88 -0.11 -0.10 -0.04 3.22 2.09 1ixtA1 ARG 21 HD3 -0.29 0.01 -0.11 -0.04 3.22 2.79 1ixtA1 GLY 22 H -0.06 0.31 -0.52 -0.55 8.43 7.61 1ixtA1 GLY 22 HA2 -0.04 0.00 0.45 -0.51 4.01 3.92 1ixtA1 GLY 22 HA3 -0.04 0.49 0.79 -0.51 4.01 4.74 1ixtA1 CYS 23 H -0.08 0.67 0.06 -0.55 8.50 8.61 1ixtA1 CYS 23 HA -0.10 0.29 0.69 -0.75 4.58 4.71 1ixtA1 CYS 23 HB2 -0.05 -0.11 -0.23 -0.04 2.97 2.53 1ixtA1 CYS 23 HB3 -0.06 -0.14 -0.26 -0.04 2.97 2.48 1ixtA1 GLY 24 H -0.10 0.65 0.11 -0.55 8.43 8.54 1ixtA1 GLY 24 HA2 -0.07 0.14 0.68 -0.51 4.01 4.26 1ixtA1 GLY 24 HA3 -0.12 0.11 0.22 -0.51 4.01 3.71 1ixtA1 ALA 25 H -0.03 0.17 0.14 -0.55 8.40 8.13 1ixtA1 ALA 25 HA -0.00 0.16 0.66 -0.75 4.34 4.40 1ixtA1 ALA 25 HB3 0.01 0.02 0.00 -0.04 1.41 1.41 1ixtA1 VAL 26 H 0.01 0.23 0.25 -0.55 8.24 8.18 1ixtA1 VAL 26 HA -0.01 0.14 0.47 -0.75 4.13 3.98 1ixtA1 VAL 26 HB 0.01 0.01 0.12 -0.04 2.12 2.22 1ixtA1 VAL 26 HG13 0.03 -0.02 0.02 -0.04 0.97 0.96 1ixtA1 VAL 26 HG23 0.02 0.01 0.03 -0.04 0.95 0.96 1ixtA1 ASN 27 H 0.00 0.03 -0.17 -0.55 8.53 7.84 1ixtA1 ASN 27 HA -0.01 0.23 0.52 -0.75 4.76 4.75 1ixtA1 ASN 27 HB2 -0.03 0.04 0.04 -0.04 2.88 2.89 1ixtA1 ASN 27 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.76 1ixtA1 ASN 27 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 1ixtA1 ASN 27 HD22 -0.00 0.02 0.05 -0.04 7.74 7.77