============================================================================= 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. TYR 5 0.840 -6.329 -3.123 2.613 -99.200 -91.000 HIS 6 0.900 -6.865 -0.321 -3.152 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k64A9 ARG 1 HA -0.04 -0.03 0.18 -0.75 4.34 3.70 1k64A9 ARG 1 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 1k64A9 ARG 1 HB3 0.04 -0.03 0.02 -0.04 1.80 1.79 1k64A9 ARG 1 HG2 -0.34 -0.00 -0.04 -0.04 1.67 1.25 1k64A9 ARG 1 HG3 -0.58 0.06 -0.06 -0.04 1.67 1.04 1k64A9 ARG 1 HD2 -0.18 0.07 0.08 -0.04 3.22 3.15 1k64A9 ARG 1 HD3 -0.10 -0.02 0.13 -0.04 3.22 3.18 1k64A9 ASP 2 H -0.17 0.17 0.05 -0.55 8.40 7.89 1k64A9 ASP 2 HA -0.04 0.17 0.33 -0.75 4.63 4.33 1k64A9 ASP 2 HB2 -0.07 0.10 0.08 -0.04 2.71 2.77 1k64A9 ASP 2 HB3 -0.15 -0.02 0.00 -0.04 2.70 2.49 1k64A9 CYS 4 H -0.06 0.17 0.06 -0.55 8.50 8.12 1k64A9 CYS 4 HA 0.05 -0.03 0.26 -0.75 4.58 4.10 1k64A9 CYS 4 HB2 -0.04 0.00 -0.16 -0.04 2.97 2.74 1k64A9 CYS 4 HB3 -0.01 -0.07 -0.46 -0.04 2.97 2.38 1k64A9 CYS 5 H -0.31 0.38 -0.79 -0.55 8.50 7.23 1k64A9 CYS 5 HA -0.15 0.01 0.15 -0.75 4.58 3.84 1k64A9 CYS 5 HB2 -0.18 -0.07 -0.10 -0.04 2.97 2.57 1k64A9 CYS 5 HB3 -0.40 0.11 0.03 -0.04 2.97 2.66 1k64A9 TYR 6 H -0.54 0.16 -0.33 -0.55 8.29 7.03 1k64A9 TYR 6 HA -0.10 0.13 0.51 -0.75 4.56 4.34 1k64A9 TYR 6 HB2 -0.76 -0.02 -0.14 -0.04 3.06 2.09 1k64A9 TYR 6 HB3 -0.17 -0.01 0.08 -0.04 2.98 2.84 1k64A9 TYR 6 HD2 -0.17 -0.04 -0.15 -0.04 7.15 6.76 1k64A9 TYR 6 HE2 -0.05 0.00 -0.07 -0.04 6.85 6.69 1k64A9 HIS 7 H -0.07 0.52 -0.61 -0.55 8.41 7.71 1k64A9 HIS 7 HA 0.05 0.15 0.74 -0.75 4.63 4.81 1k64A9 HIS 7 HB2 0.03 -0.01 0.14 -0.04 3.26 3.39 1k64A9 HIS 7 HB3 0.03 -0.05 0.06 -0.04 3.20 3.19 1k64A9 HIS 7 HD2 0.06 -0.02 -0.07 -0.04 6.97 6.89 1k64A9 HIS 7 HE1 0.06 0.02 -0.09 -0.04 7.75 7.69 1k64A9 PRO 8 HA 0.02 0.12 0.23 -0.51 4.44 4.30 1k64A9 PRO 8 HB2 0.03 -0.09 0.16 -0.04 2.28 2.34 1k64A9 PRO 8 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1k64A9 PRO 8 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 1k64A9 PRO 8 HG3 0.04 0.09 0.05 -0.04 2.03 2.17 1k64A9 PRO 8 HD2 0.10 0.10 0.10 -0.04 3.68 3.93 1k64A9 PRO 8 HD3 0.09 0.26 -0.11 -0.04 3.65 3.85 1k64A9 THR 9 H 0.04 0.16 0.04 -0.55 8.28 7.97 1k64A9 THR 9 HA 0.02 0.03 0.34 -0.75 4.39 4.02 1k64A9 THR 9 HB 0.03 0.04 0.06 -0.04 4.32 4.41 1k64A9 THR 9 HG23 0.01 0.01 -0.03 -0.04 1.22 1.18 1k64A9 CYS 10 H 0.05 0.52 -0.22 -0.55 8.50 8.31 1k64A9 CYS 10 HA 0.03 0.00 0.40 -0.75 4.58 4.25 1k64A9 CYS 10 HB2 0.10 -0.01 0.19 -0.04 2.97 3.21 1k64A9 CYS 10 HB3 0.06 0.21 0.18 -0.04 2.97 3.37 1k64A9 ASN 11 H 0.01 0.50 -0.21 -0.55 8.53 8.28 1k64A9 ASN 11 HA -0.02 0.14 0.57 -0.75 4.76 4.69 1k64A9 ASN 11 HB2 -0.05 -0.02 -0.10 -0.04 2.88 2.66 1k64A9 ASN 11 HB3 -0.06 -0.10 -0.48 -0.04 2.79 2.10 1k64A9 ASN 11 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.85 1k64A9 ASN 11 HD22 -0.02 -0.04 -0.35 -0.04 7.74 7.29 1k64A9 MET 12 H 0.00 0.60 -0.06 -0.55 8.47 8.47 1k64A9 MET 12 HA -0.00 0.04 0.54 -0.75 4.52 4.34 1k64A9 MET 12 HB2 0.01 0.06 0.08 -0.04 2.15 2.25 1k64A9 MET 12 HB3 0.00 -0.01 0.02 -0.04 2.03 2.00 1k64A9 MET 12 HG2 0.00 0.01 -0.03 -0.04 2.63 2.57 1k64A9 MET 12 HG3 0.00 0.10 -0.21 -0.04 2.56 2.41 1k64A9 MET 12 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 1k64A9 SER 13 H 0.00 0.56 -0.29 -0.55 8.46 8.19 1k64A9 SER 13 HA -0.00 0.01 0.47 -0.75 4.49 4.21 1k64A9 SER 13 HB2 0.01 0.19 0.06 -0.04 3.95 4.17 1k64A9 SER 13 HB3 0.00 -0.09 0.11 -0.04 3.93 3.91 1k64A9 ASN 14 H -0.01 0.41 -1.02 -0.55 8.53 7.36 1k64A9 ASN 14 HA -0.01 0.06 0.48 -0.75 4.76 4.53 1k64A9 ASN 14 HB2 -0.02 0.01 0.11 -0.04 2.88 2.95 1k64A9 ASN 14 HB3 -0.02 -0.16 0.11 -0.04 2.79 2.67 1k64A9 ASN 14 HD21 -0.00 0.54 -0.10 -0.04 7.03 7.42 1k64A9 ASN 14 HD22 0.00 -0.08 -0.08 -0.04 7.74 7.54 1k64A9 PRO 15 HA -0.02 0.12 0.42 -0.51 4.44 4.45 1k64A9 PRO 15 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.26 1k64A9 PRO 15 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1k64A9 PRO 15 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 1k64A9 PRO 15 HG3 -0.01 0.12 0.12 -0.04 2.03 2.22 1k64A9 PRO 15 HD2 -0.01 0.05 0.06 -0.04 3.68 3.74 1k64A9 PRO 15 HD3 -0.01 0.23 -0.23 -0.04 3.65 3.60 1k64A9 GLN 16 H -0.02 0.14 -0.24 -0.55 8.47 7.81 1k64A9 GLN 16 HA -0.02 0.05 0.26 -0.75 4.36 3.89 1k64A9 GLN 16 HB2 -0.02 0.03 -0.01 -0.04 2.15 2.11 1k64A9 GLN 16 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1k64A9 GLN 16 HG2 -0.02 -0.08 -0.10 -0.04 2.40 2.17 1k64A9 GLN 16 HG3 -0.02 0.03 -0.10 -0.04 2.39 2.25 1k64A9 GLN 16 HE21 -0.01 0.05 0.03 -0.04 6.97 7.00 1k64A9 GLN 16 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1k64A9 ILE 17 H -0.04 0.36 -0.45 -0.55 8.25 7.57 1k64A9 ILE 17 HA -0.04 0.12 0.57 -0.75 4.18 4.07 1k64A9 ILE 17 HB -0.09 -0.09 -0.03 -0.04 1.89 1.63 1k64A9 ILE 17 HG12 -0.04 0.02 0.02 -0.04 1.49 1.45 1k64A9 ILE 17 HG13 -0.06 0.11 -0.04 -0.04 1.21 1.17 1k64A9 ILE 17 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1k64A9 ILE 17 HD13 -0.08 -0.04 -0.22 -0.04 0.88 0.50 1k64A9 CYS 18 H -0.05 0.52 -0.12 -0.55 8.50 8.31 1k64A9 CYS 18 HA -0.08 0.15 0.45 -0.75 4.58 4.34 1k64A9 CYS 18 HB2 -0.09 -0.08 -0.16 -0.04 2.97 2.59 1k64A9 CYS 18 HB3 -0.05 0.08 0.03 -0.04 2.97 2.99