============================================================================= 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 7.776 2.822 2.928 -99.200 -91.000 HIS 14 0.900 -9.059 -1.487 4.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gczA20 GLY 1 HA2 -0.03 0.00 0.15 -0.51 4.01 3.62 2gczA20 GLY 1 HA3 -0.01 -0.06 0.21 -0.51 4.01 3.63 2gczA20 CYS 2 H -0.02 0.15 0.07 -0.55 8.50 8.15 2gczA20 CYS 2 HA -0.12 0.22 0.77 -0.75 4.58 4.71 2gczA20 CYS 2 HB2 -0.17 -0.10 0.22 -0.04 2.97 2.88 2gczA20 CYS 2 HB3 -0.24 0.11 -0.04 -0.04 2.97 2.76 2gczA20 CYS 3 H 0.04 0.17 0.02 -0.55 8.50 8.17 2gczA20 CYS 3 HA 0.04 0.23 0.40 -0.75 4.58 4.49 2gczA20 CYS 3 HB2 0.02 -0.05 0.09 -0.04 2.97 2.99 2gczA20 CYS 3 HB3 0.02 0.13 0.17 -0.04 2.97 3.24 2gczA20 SER 4 H 0.24 -0.00 -0.70 -0.55 8.46 7.44 2gczA20 SER 4 HA -0.00 0.22 0.71 -0.75 4.49 4.67 2gczA20 SER 4 HB2 0.05 -0.00 -0.04 -0.04 3.95 3.91 2gczA20 SER 4 HB3 -0.09 0.01 0.12 -0.04 3.93 3.93 2gczA20 HIS 5 H 0.21 0.43 -0.34 -0.55 8.41 8.17 2gczA20 HIS 5 HA -0.00 0.26 0.98 -0.75 4.63 5.11 2gczA20 HIS 5 HB2 -0.01 0.05 0.18 -0.04 3.26 3.45 2gczA20 HIS 5 HB3 -0.00 -0.08 0.10 -0.04 3.20 3.17 2gczA20 HIS 5 HD2 -0.00 -0.02 0.01 -0.04 6.97 6.91 2gczA20 HIS 5 HE1 -0.00 0.03 -0.08 -0.04 7.75 7.65 2gczA20 PRO 6 HA 0.02 0.16 0.32 -0.51 4.44 4.42 2gczA20 PRO 6 HB2 0.02 -0.01 0.04 -0.04 2.28 2.28 2gczA20 PRO 6 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 2gczA20 PRO 6 HG2 -0.01 0.05 0.09 -0.04 2.03 2.11 2gczA20 PRO 6 HG3 -0.02 0.10 0.06 -0.04 2.03 2.13 2gczA20 PRO 6 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 2gczA20 PRO 6 HD3 -0.06 0.31 0.19 -0.04 3.65 4.04 2gczA20 ALA 7 H 0.05 0.14 -0.18 -0.55 8.40 7.87 2gczA20 ALA 7 HA 0.02 0.12 0.47 -0.75 4.34 4.20 2gczA20 ALA 7 HB3 0.03 0.03 0.05 -0.04 1.41 1.47 2gczA20 CYS 8 H 0.06 0.11 -0.21 -0.55 8.50 7.91 2gczA20 CYS 8 HA -0.00 0.03 0.40 -0.75 4.58 4.25 2gczA20 CYS 8 HB2 -0.02 -0.09 0.11 -0.04 2.97 2.93 2gczA20 CYS 8 HB3 0.05 0.41 0.16 -0.04 2.97 3.55 2gczA20 ASN 9 H 0.03 0.18 -0.61 -0.55 8.53 7.58 2gczA20 ASN 9 HA -0.00 0.28 0.38 -0.75 4.76 4.66 2gczA20 ASN 9 HB2 0.02 0.01 0.04 -0.04 2.88 2.90 2gczA20 ASN 9 HB3 0.01 -0.05 -0.01 -0.04 2.79 2.70 2gczA20 ASN 9 HD21 0.01 0.16 -0.06 -0.04 7.03 7.11 2gczA20 ASN 9 HD22 0.01 -0.10 -0.09 -0.04 7.74 7.52 2gczA20 VAL 10 H 0.01 0.29 -0.38 -0.55 8.24 7.60 2gczA20 VAL 10 HA 0.01 0.14 0.61 -0.75 4.13 4.14 2gczA20 VAL 10 HB 0.01 0.09 0.12 -0.04 2.12 2.30 2gczA20 VAL 10 HG13 0.01 0.12 0.07 -0.04 0.97 1.12 2gczA20 VAL 10 HG23 0.01 -0.02 0.02 -0.04 0.95 0.92 2gczA20 ASN 11 H 0.00 0.30 -0.07 -0.55 8.53 8.22 2gczA20 ASN 11 HA 0.01 0.14 0.61 -0.75 4.76 4.77 2gczA20 ASN 11 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.94 2gczA20 ASN 11 HB3 0.00 -0.02 0.06 -0.04 2.79 2.79 2gczA20 ASN 11 HD21 0.00 -0.00 0.07 -0.04 7.03 7.05 2gczA20 ASN 11 HD22 -0.00 -0.09 -0.06 -0.04 7.74 7.54 2gczA20 ASN 12 H -0.02 0.07 -0.91 -0.55 8.53 7.12 2gczA20 ASN 12 HA -0.13 0.11 0.77 -0.75 4.76 4.76 2gczA20 ASN 12 HB2 -0.04 0.56 0.18 -0.04 2.88 3.54 2gczA20 ASN 12 HB3 -0.08 -0.21 0.07 -0.04 2.79 2.53 2gczA20 ASN 12 HD21 -0.03 0.08 -0.03 -0.04 7.03 7.01 2gczA20 ASN 12 HD22 -0.03 -0.03 -0.09 -0.04 7.74 7.55 2gczA20 PRO 13 HA 0.00 0.36 0.65 -0.51 4.44 4.93 2gczA20 PRO 13 HB2 0.13 -0.04 -0.03 -0.04 2.28 2.30 2gczA20 PRO 13 HB3 0.05 0.11 0.12 -0.04 2.02 2.25 2gczA20 PRO 13 HG2 0.14 -0.02 0.03 -0.04 2.03 2.14 2gczA20 PRO 13 HG3 0.04 0.41 -0.02 -0.04 2.03 2.42 2gczA20 PRO 13 HD2 -0.10 -0.09 0.10 -0.04 3.68 3.55 2gczA20 PRO 13 HD3 -0.02 0.22 -0.69 -0.04 3.65 3.12 2gczA20 HIS 14 H -0.27 0.19 0.09 -0.55 8.41 7.87 2gczA20 HIS 14 HA 0.00 0.25 0.79 -0.75 4.63 4.92 2gczA20 HIS 14 HB2 0.00 0.03 0.08 -0.04 3.26 3.34 2gczA20 HIS 14 HB3 0.00 0.04 0.05 -0.04 3.20 3.25 2gczA20 HIS 14 HD2 0.00 0.02 -0.11 -0.04 6.97 6.83 2gczA20 HIS 14 HE1 0.00 0.06 0.03 -0.04 7.75 7.80 2gczA20 ILE 15 H -0.42 -0.03 -0.15 -0.55 8.25 7.09 2gczA20 ILE 15 HA -0.06 0.23 0.78 -0.75 4.18 4.38 2gczA20 ILE 15 HB -0.09 0.04 -0.06 -0.04 1.89 1.74 2gczA20 ILE 15 HG12 -0.20 -0.11 -0.08 -0.04 1.49 1.07 2gczA20 ILE 15 HG13 -0.15 0.08 -0.03 -0.04 1.21 1.07 2gczA20 ILE 15 HG23 -0.11 0.00 -0.05 -0.04 0.93 0.73 2gczA20 ILE 15 HD13 -0.69 -0.00 0.05 -0.04 0.88 0.19 2gczA20 CYS 16 H -0.11 -0.05 -0.34 -0.55 8.50 7.45 2gczA20 CYS 16 HA -0.03 0.17 0.76 -0.75 4.58 4.74 2gczA20 CYS 16 HB2 -0.05 -0.06 -0.18 -0.04 2.97 2.64 2gczA20 CYS 16 HB3 -0.04 0.31 0.07 -0.04 2.97 3.26 2gczA20 GLY 17 H -0.03 -0.09 -0.39 -0.55 8.43 7.37 2gczA20 GLY 17 HA2 0.00 0.20 0.68 -0.51 4.01 4.38 2gczA20 GLY 17 HA3 0.00 0.18 0.35 -0.51 4.01 4.03