============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 5 0.900 7.945 2.661 3.089 -99.200 -91.000 HIS 14 0.900 -9.331 -1.378 5.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA17 GLY 1 HA2 -0.04 -0.01 0.15 -0.51 4.01 3.60 2gczA17 GLY 1 HA3 -0.02 -0.02 0.16 -0.51 4.01 3.62 2gczA17 CYS 2 H -0.05 0.16 -0.00 -0.55 8.50 8.06 2gczA17 CYS 2 HA -0.05 0.27 0.92 -0.75 4.58 4.97 2gczA17 CYS 2 HB2 -0.74 -0.07 0.17 -0.04 2.97 2.29 2gczA17 CYS 2 HB3 -0.36 0.09 -0.02 -0.04 2.97 2.63 2gczA17 CYS 3 H 0.03 0.28 -0.26 -0.55 8.50 8.00 2gczA17 CYS 3 HA 0.04 0.10 0.23 -0.75 4.58 4.19 2gczA17 CYS 3 HB2 0.02 -0.02 0.05 -0.04 2.97 2.99 2gczA17 CYS 3 HB3 0.02 0.13 0.14 -0.04 2.97 3.22 2gczA17 SER 4 H 0.24 0.01 -0.86 -0.55 8.46 7.31 2gczA17 SER 4 HA 0.01 0.22 0.73 -0.75 4.49 4.70 2gczA17 SER 4 HB2 -0.11 -0.01 0.16 -0.04 3.95 3.95 2gczA17 SER 4 HB3 0.01 0.02 -0.01 -0.04 3.93 3.92 2gczA17 HIS 5 H 0.20 0.35 -0.35 -0.55 8.41 8.07 2gczA17 HIS 5 HA -0.00 0.26 0.94 -0.75 4.63 5.07 2gczA17 HIS 5 HB2 -0.01 0.02 0.13 -0.04 3.26 3.37 2gczA17 HIS 5 HB3 -0.00 -0.07 0.09 -0.04 3.20 3.17 2gczA17 HIS 5 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.91 2gczA17 HIS 5 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.64 2gczA17 PRO 6 HA 0.02 0.14 0.34 -0.51 4.44 4.43 2gczA17 PRO 6 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 2gczA17 PRO 6 HB3 0.01 0.08 0.07 -0.04 2.02 2.13 2gczA17 PRO 6 HG2 0.00 0.06 0.10 -0.04 2.03 2.15 2gczA17 PRO 6 HG3 -0.01 0.10 0.07 -0.04 2.03 2.15 2gczA17 PRO 6 HD2 0.04 0.07 0.23 -0.04 3.68 3.97 2gczA17 PRO 6 HD3 -0.05 0.28 0.21 -0.04 3.65 4.05 2gczA17 ALA 7 H 0.05 0.17 -0.08 -0.55 8.40 8.00 2gczA17 ALA 7 HA 0.02 0.11 0.47 -0.75 4.34 4.18 2gczA17 ALA 7 HB3 0.02 0.03 0.05 -0.04 1.41 1.48 2gczA17 CYS 8 H 0.06 0.07 -0.34 -0.55 8.50 7.75 2gczA17 CYS 8 HA -0.00 0.06 0.36 -0.75 4.58 4.24 2gczA17 CYS 8 HB2 0.06 0.28 0.06 -0.04 2.97 3.32 2gczA17 CYS 8 HB3 -0.01 -0.10 -0.10 -0.04 2.97 2.73 2gczA17 ASN 9 H 0.03 0.31 -0.40 -0.55 8.53 7.92 2gczA17 ASN 9 HA 0.00 0.18 0.42 -0.75 4.76 4.61 2gczA17 ASN 9 HB2 0.02 0.03 0.06 -0.04 2.88 2.96 2gczA17 ASN 9 HB3 0.01 -0.07 -0.06 -0.04 2.79 2.63 2gczA17 ASN 9 HD21 0.01 0.21 0.01 -0.04 7.03 7.22 2gczA17 ASN 9 HD22 0.01 -0.12 -0.09 -0.04 7.74 7.50 2gczA17 VAL 10 H 0.01 0.34 -0.21 -0.55 8.24 7.83 2gczA17 VAL 10 HA 0.01 0.10 0.54 -0.75 4.13 4.03 2gczA17 VAL 10 HB 0.01 0.07 0.11 -0.04 2.12 2.26 2gczA17 VAL 10 HG13 0.01 0.04 0.08 -0.04 0.97 1.07 2gczA17 VAL 10 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 2gczA17 ASN 11 H 0.00 0.45 -0.14 -0.55 8.53 8.30 2gczA17 ASN 11 HA 0.01 0.09 0.53 -0.75 4.76 4.63 2gczA17 ASN 11 HB2 -0.01 0.08 0.05 -0.04 2.88 2.96 2gczA17 ASN 11 HB3 -0.00 -0.04 0.12 -0.04 2.79 2.83 2gczA17 ASN 11 HD21 0.00 0.54 0.13 -0.04 7.03 7.66 2gczA17 ASN 11 HD22 0.00 -0.09 0.02 -0.04 7.74 7.63 2gczA17 ASN 12 H -0.02 0.08 -1.22 -0.55 8.53 6.83 2gczA17 ASN 12 HA -0.11 0.09 0.69 -0.75 4.76 4.68 2gczA17 ASN 12 HB2 -0.04 0.47 0.18 -0.04 2.88 3.45 2gczA17 ASN 12 HB3 -0.08 -0.19 0.09 -0.04 2.79 2.56 2gczA17 ASN 12 HD21 -0.03 0.26 -0.02 -0.04 7.03 7.20 2gczA17 ASN 12 HD22 -0.03 -0.06 -0.10 -0.04 7.74 7.51 2gczA17 PRO 13 HA 0.00 0.27 0.61 -0.51 4.44 4.81 2gczA17 PRO 13 HB2 0.14 -0.02 0.00 -0.04 2.28 2.36 2gczA17 PRO 13 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 2gczA17 PRO 13 HG2 0.11 -0.01 0.06 -0.04 2.03 2.15 2gczA17 PRO 13 HG3 0.04 0.36 0.06 -0.04 2.03 2.45 2gczA17 PRO 13 HD2 -0.02 -0.04 0.11 -0.04 3.68 3.70 2gczA17 PRO 13 HD3 -0.01 0.21 -0.50 -0.04 3.65 3.31 2gczA17 HIS 14 H -0.20 0.16 0.08 -0.55 8.41 7.90 2gczA17 HIS 14 HA 0.00 0.27 0.79 -0.75 4.63 4.94 2gczA17 HIS 14 HB2 0.00 0.04 0.08 -0.04 3.26 3.34 2gczA17 HIS 14 HB3 0.00 0.01 0.04 -0.04 3.20 3.21 2gczA17 HIS 14 HD2 0.00 0.03 -0.13 -0.04 6.97 6.83 2gczA17 HIS 14 HE1 0.00 0.04 0.02 -0.04 7.75 7.77 2gczA17 ILE 15 H -0.41 -0.08 -0.18 -0.55 8.25 7.03 2gczA17 ILE 15 HA -0.07 0.22 0.78 -0.75 4.18 4.35 2gczA17 ILE 15 HB -0.10 0.04 -0.08 -0.04 1.89 1.72 2gczA17 ILE 15 HG12 -0.20 -0.08 -0.07 -0.04 1.49 1.10 2gczA17 ILE 15 HG13 -0.16 0.07 -0.03 -0.04 1.21 1.05 2gczA17 ILE 15 HG23 -0.14 0.02 -0.04 -0.04 0.93 0.72 2gczA17 ILE 15 HD13 -0.71 -0.02 0.03 -0.04 0.88 0.15 2gczA17 CYS 16 H -0.11 -0.11 -0.26 -0.55 8.50 7.47 2gczA17 CYS 16 HA -0.03 0.18 0.87 -0.75 4.58 4.84 2gczA17 CYS 16 HB2 -0.05 -0.06 -0.12 -0.04 2.97 2.70 2gczA17 CYS 16 HB3 -0.05 0.21 0.12 -0.04 2.97 3.21 2gczA17 GLY 17 H -0.04 -0.14 -0.11 -0.55 8.43 7.60 2gczA17 GLY 17 HA2 0.00 0.17 0.67 -0.51 4.01 4.34 2gczA17 GLY 17 HA3 -0.00 0.09 0.33 -0.51 4.01 3.92