============================================================================= 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 -6.099 -4.339 2.355 -99.200 -91.000 HIS 6 0.900 -7.037 -0.516 -3.350 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k64A6 ARG 1 HA -0.02 -0.04 0.18 -0.75 4.34 3.71 1k64A6 ARG 1 HB2 0.08 0.00 0.04 -0.04 1.90 1.98 1k64A6 ARG 1 HB3 0.03 -0.01 -0.08 -0.04 1.80 1.70 1k64A6 ARG 1 HG2 -0.31 0.01 -0.03 -0.04 1.67 1.30 1k64A6 ARG 1 HG3 -0.20 -0.10 0.03 -0.04 1.67 1.36 1k64A6 ARG 1 HD2 -0.05 -0.01 0.04 -0.04 3.22 3.17 1k64A6 ARG 1 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.18 1k64A6 ASP 2 H -0.09 0.12 0.02 -0.55 8.40 7.90 1k64A6 ASP 2 HA -0.02 0.18 0.40 -0.75 4.63 4.43 1k64A6 ASP 2 HB2 -0.05 0.09 0.05 -0.04 2.71 2.77 1k64A6 ASP 2 HB3 -0.10 -0.03 -0.01 -0.04 2.70 2.52 1k64A6 CYS 4 H -0.04 0.18 0.08 -0.55 8.50 8.17 1k64A6 CYS 4 HA 0.04 -0.01 0.28 -0.75 4.58 4.14 1k64A6 CYS 4 HB2 0.04 -0.01 0.05 -0.04 2.97 3.01 1k64A6 CYS 4 HB3 0.02 0.01 0.06 -0.04 2.97 3.02 1k64A6 CYS 5 H -0.25 0.50 -0.22 -0.55 8.50 7.98 1k64A6 CYS 5 HA -0.18 0.01 0.31 -0.75 4.58 3.97 1k64A6 CYS 5 HB2 -0.23 -0.07 0.03 -0.04 2.97 2.66 1k64A6 CYS 5 HB3 -0.48 0.24 0.13 -0.04 2.97 2.82 1k64A6 TYR 6 H -0.49 0.13 -0.41 -0.55 8.29 6.98 1k64A6 TYR 6 HA -0.09 0.14 0.55 -0.75 4.56 4.41 1k64A6 TYR 6 HB2 -0.53 -0.01 -0.10 -0.04 3.06 2.37 1k64A6 TYR 6 HB3 -0.13 0.00 0.10 -0.04 2.98 2.91 1k64A6 TYR 6 HD2 -0.11 0.00 -0.13 -0.04 7.15 6.87 1k64A6 TYR 6 HE2 -0.04 0.05 -0.09 -0.04 6.85 6.72 1k64A6 HIS 7 H -0.09 0.54 -0.64 -0.55 8.41 7.67 1k64A6 HIS 7 HA 0.04 0.15 0.73 -0.75 4.63 4.80 1k64A6 HIS 7 HB2 0.02 -0.00 0.21 -0.04 3.26 3.45 1k64A6 HIS 7 HB3 0.02 -0.05 0.10 -0.04 3.20 3.24 1k64A6 HIS 7 HD2 0.04 -0.04 -0.01 -0.04 6.97 6.92 1k64A6 HIS 7 HE1 0.07 0.02 -0.08 -0.04 7.75 7.71 1k64A6 PRO 8 HA 0.02 0.13 0.22 -0.51 4.44 4.29 1k64A6 PRO 8 HB2 0.03 -0.04 0.09 -0.04 2.28 2.33 1k64A6 PRO 8 HB3 0.02 0.06 0.05 -0.04 2.02 2.11 1k64A6 PRO 8 HG2 0.04 0.05 0.05 -0.04 2.03 2.12 1k64A6 PRO 8 HG3 0.04 0.10 0.04 -0.04 2.03 2.17 1k64A6 PRO 8 HD2 0.10 0.09 0.10 -0.04 3.68 3.93 1k64A6 PRO 8 HD3 0.10 0.26 -0.18 -0.04 3.65 3.79 1k64A6 THR 9 H 0.04 0.12 -0.13 -0.55 8.28 7.76 1k64A6 THR 9 HA 0.02 0.03 0.39 -0.75 4.39 4.07 1k64A6 THR 9 HB 0.04 0.04 0.07 -0.04 4.32 4.42 1k64A6 THR 9 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1k64A6 CYS 10 H 0.05 0.67 -0.06 -0.55 8.50 8.61 1k64A6 CYS 10 HA 0.02 0.00 0.26 -0.75 4.58 4.11 1k64A6 CYS 10 HB2 0.05 -0.01 0.12 -0.04 2.97 3.09 1k64A6 CYS 10 HB3 -0.00 0.14 -0.14 -0.04 2.97 2.93 1k64A6 ASN 11 H -0.01 0.28 -0.25 -0.55 8.53 8.00 1k64A6 ASN 11 HA -0.03 0.10 0.30 -0.75 4.76 4.38 1k64A6 ASN 11 HB2 -0.06 0.00 0.00 -0.04 2.88 2.78 1k64A6 ASN 11 HB3 -0.07 -0.12 -0.23 -0.04 2.79 2.33 1k64A6 ASN 11 HD21 -0.09 0.09 0.04 -0.04 7.03 7.03 1k64A6 ASN 11 HD22 -0.09 0.41 0.14 -0.04 7.74 8.17 1k64A6 MET 12 H -0.01 0.62 -0.02 -0.55 8.47 8.52 1k64A6 MET 12 HA -0.01 0.04 0.61 -0.75 4.52 4.41 1k64A6 MET 12 HB2 0.00 0.08 0.04 -0.04 2.15 2.24 1k64A6 MET 12 HB3 0.00 -0.04 -0.00 -0.04 2.03 1.94 1k64A6 MET 12 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.60 1k64A6 MET 12 HG3 0.00 0.08 0.04 -0.04 2.56 2.64 1k64A6 MET 12 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 1k64A6 SER 13 H -0.00 0.39 -0.44 -0.55 8.46 7.86 1k64A6 SER 13 HA -0.00 -0.01 0.47 -0.75 4.49 4.20 1k64A6 SER 13 HB2 0.00 0.14 0.18 -0.04 3.95 4.23 1k64A6 SER 13 HB3 0.00 -0.12 0.16 -0.04 3.93 3.93 1k64A6 ASN 14 H -0.01 0.31 -1.01 -0.55 8.53 7.27 1k64A6 ASN 14 HA -0.01 0.06 0.51 -0.75 4.76 4.57 1k64A6 ASN 14 HB2 -0.02 -0.04 0.01 -0.04 2.88 2.78 1k64A6 ASN 14 HB3 -0.02 -0.17 0.11 -0.04 2.79 2.68 1k64A6 ASN 14 HD21 -0.01 0.47 -0.22 -0.04 7.03 7.23 1k64A6 ASN 14 HD22 -0.00 -0.08 -0.08 -0.04 7.74 7.53 1k64A6 PRO 15 HA -0.02 0.14 0.41 -0.51 4.44 4.46 1k64A6 PRO 15 HB2 -0.01 -0.02 0.03 -0.04 2.28 2.24 1k64A6 PRO 15 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1k64A6 PRO 15 HG2 -0.01 0.00 0.07 -0.04 2.03 2.05 1k64A6 PRO 15 HG3 -0.01 0.15 0.13 -0.04 2.03 2.26 1k64A6 PRO 15 HD2 -0.01 0.05 0.06 -0.04 3.68 3.74 1k64A6 PRO 15 HD3 -0.01 0.25 -0.18 -0.04 3.65 3.67 1k64A6 GLN 16 H -0.02 0.10 -0.39 -0.55 8.47 7.62 1k64A6 GLN 16 HA -0.02 0.06 0.19 -0.75 4.36 3.85 1k64A6 GLN 16 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 1k64A6 GLN 16 HB3 -0.01 -0.01 0.05 -0.04 2.02 2.01 1k64A6 GLN 16 HG2 -0.02 0.04 -0.22 -0.04 2.40 2.17 1k64A6 GLN 16 HG3 -0.01 -0.00 -0.05 -0.04 2.39 2.29 1k64A6 GLN 16 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1k64A6 GLN 16 HE22 -0.01 0.08 0.04 -0.04 7.69 7.75 1k64A6 ILE 17 H -0.03 0.39 -0.38 -0.55 8.25 7.68 1k64A6 ILE 17 HA -0.04 0.14 0.84 -0.75 4.18 4.37 1k64A6 ILE 17 HB -0.08 -0.02 -0.17 -0.04 1.89 1.58 1k64A6 ILE 17 HG12 -0.04 0.03 0.06 -0.04 1.49 1.50 1k64A6 ILE 17 HG13 -0.06 -0.00 0.10 -0.04 1.21 1.21 1k64A6 ILE 17 HG23 -0.04 -0.02 -0.02 -0.04 0.93 0.80 1k64A6 ILE 17 HD13 -0.06 -0.03 -0.15 -0.04 0.88 0.60 1k64A6 CYS 18 H -0.05 0.18 -0.03 -0.55 8.50 8.06 1k64A6 CYS 18 HA -0.05 0.17 0.52 -0.75 4.58 4.46 1k64A6 CYS 18 HB2 -0.12 0.05 -0.38 -0.04 2.97 2.49 1k64A6 CYS 18 HB3 -0.11 -0.06 -0.04 -0.04 2.97 2.72