============================================================================= 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 -6.340 -4.244 2.464 -99.200 -91.000 HIS 6 0.900 -7.018 -0.872 -3.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k64A12 ARG 1 HA -0.09 -0.06 0.21 -0.75 4.34 3.65 1k64A12 ARG 1 HB2 -0.02 0.01 0.03 -0.04 1.90 1.88 1k64A12 ARG 1 HB3 -0.30 -0.04 -0.01 -0.04 1.80 1.41 1k64A12 ARG 1 HG2 -0.92 -0.02 -0.08 -0.04 1.67 0.61 1k64A12 ARG 1 HG3 -0.43 0.06 -0.10 -0.04 1.67 1.16 1k64A12 ARG 1 HD2 -0.08 -0.00 0.02 -0.04 3.22 3.11 1k64A12 ARG 1 HD3 -0.18 0.03 -0.02 -0.04 3.22 3.01 1k64A12 ASP 2 H -0.11 0.14 0.03 -0.55 8.40 7.91 1k64A12 ASP 2 HA -0.08 0.10 0.35 -0.75 4.63 4.25 1k64A12 ASP 2 HB2 -0.11 -0.08 -0.06 -0.04 2.71 2.42 1k64A12 ASP 2 HB3 -0.07 0.08 0.07 -0.04 2.70 2.73 1k64A12 CYS 4 H -0.08 0.18 0.07 -0.55 8.50 8.13 1k64A12 CYS 4 HA 0.03 -0.02 0.29 -0.75 4.58 4.13 1k64A12 CYS 4 HB2 0.03 -0.02 0.04 -0.04 2.97 2.98 1k64A12 CYS 4 HB3 0.01 0.01 0.05 -0.04 2.97 3.00 1k64A12 CYS 5 H -0.24 0.56 0.16 -0.55 8.50 8.43 1k64A12 CYS 5 HA -0.11 -0.02 0.35 -0.75 4.58 4.05 1k64A12 CYS 5 HB2 -0.15 -0.07 0.01 -0.04 2.97 2.71 1k64A12 CYS 5 HB3 -0.36 0.24 0.13 -0.04 2.97 2.94 1k64A12 TYR 6 H -0.38 0.13 -0.47 -0.55 8.29 7.03 1k64A12 TYR 6 HA -0.09 0.15 0.59 -0.75 4.56 4.45 1k64A12 TYR 6 HB2 -0.61 -0.01 -0.11 -0.04 3.06 2.29 1k64A12 TYR 6 HB3 -0.14 -0.00 0.09 -0.04 2.98 2.89 1k64A12 TYR 6 HD2 -0.12 0.01 -0.13 -0.04 7.15 6.87 1k64A12 TYR 6 HE2 -0.04 0.04 -0.05 -0.04 6.85 6.75 1k64A12 HIS 7 H -0.02 0.54 -0.57 -0.55 8.41 7.81 1k64A12 HIS 7 HA 0.05 0.17 0.76 -0.75 4.63 4.85 1k64A12 HIS 7 HB2 0.03 -0.00 0.21 -0.04 3.26 3.45 1k64A12 HIS 7 HB3 0.03 -0.05 0.08 -0.04 3.20 3.22 1k64A12 HIS 7 HD2 0.04 -0.04 -0.01 -0.04 6.97 6.92 1k64A12 HIS 7 HE1 0.06 0.02 -0.07 -0.04 7.75 7.72 1k64A12 PRO 8 HA 0.04 0.09 0.23 -0.51 4.44 4.29 1k64A12 PRO 8 HB2 0.04 -0.03 0.09 -0.04 2.28 2.34 1k64A12 PRO 8 HB3 0.03 0.06 0.05 -0.04 2.02 2.11 1k64A12 PRO 8 HG2 0.05 0.06 0.05 -0.04 2.03 2.15 1k64A12 PRO 8 HG3 0.05 0.09 0.05 -0.04 2.03 2.17 1k64A12 PRO 8 HD2 0.10 0.10 0.13 -0.04 3.68 3.97 1k64A12 PRO 8 HD3 0.12 0.27 -0.07 -0.04 3.65 3.92 1k64A12 THR 9 H 0.05 0.13 -0.15 -0.55 8.28 7.76 1k64A12 THR 9 HA 0.02 0.03 0.37 -0.75 4.39 4.06 1k64A12 THR 9 HB 0.04 0.04 0.05 -0.04 4.32 4.41 1k64A12 THR 9 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1k64A12 CYS 10 H 0.06 0.71 -0.09 -0.55 8.50 8.63 1k64A12 CYS 10 HA 0.02 0.02 0.27 -0.75 4.58 4.13 1k64A12 CYS 10 HB2 0.04 0.07 0.11 -0.04 2.97 3.15 1k64A12 CYS 10 HB3 -0.00 0.04 -0.31 -0.04 2.97 2.65 1k64A12 ASN 11 H 0.01 0.27 -0.22 -0.55 8.53 8.04 1k64A12 ASN 11 HA -0.01 0.15 0.25 -0.75 4.76 4.39 1k64A12 ASN 11 HB2 -0.03 -0.01 -0.01 -0.04 2.88 2.79 1k64A12 ASN 11 HB3 -0.04 -0.06 -0.20 -0.04 2.79 2.45 1k64A12 ASN 11 HD21 -0.03 -0.09 0.04 -0.04 7.03 6.91 1k64A12 ASN 11 HD22 -0.01 0.47 0.08 -0.04 7.74 8.24 1k64A12 MET 12 H 0.01 0.64 -0.01 -0.55 8.47 8.56 1k64A12 MET 12 HA 0.00 0.04 0.60 -0.75 4.52 4.41 1k64A12 MET 12 HB2 0.01 0.08 0.00 -0.04 2.15 2.20 1k64A12 MET 12 HB3 0.01 -0.02 -0.02 -0.04 2.03 1.95 1k64A12 MET 12 HG2 0.01 -0.01 0.03 -0.04 2.63 2.62 1k64A12 MET 12 HG3 0.01 0.05 0.04 -0.04 2.56 2.63 1k64A12 MET 12 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.06 1k64A12 SER 13 H 0.01 0.25 -0.62 -0.55 8.46 7.55 1k64A12 SER 13 HA 0.00 0.01 0.48 -0.75 4.49 4.23 1k64A12 SER 13 HB2 0.01 0.03 0.13 -0.04 3.95 4.08 1k64A12 SER 13 HB3 0.00 0.17 0.12 -0.04 3.93 4.18 1k64A12 ASN 14 H -0.00 0.30 -0.93 -0.55 8.53 7.34 1k64A12 ASN 14 HA -0.01 0.06 0.52 -0.75 4.76 4.58 1k64A12 ASN 14 HB2 -0.02 -0.04 -0.03 -0.04 2.88 2.76 1k64A12 ASN 14 HB3 -0.02 -0.16 0.08 -0.04 2.79 2.65 1k64A12 ASN 14 HD21 -0.00 0.49 -0.22 -0.04 7.03 7.26 1k64A12 ASN 14 HD22 -0.00 -0.08 -0.09 -0.04 7.74 7.53 1k64A12 PRO 15 HA -0.01 0.12 0.46 -0.51 4.44 4.50 1k64A12 PRO 15 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.26 1k64A12 PRO 15 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1k64A12 PRO 15 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 1k64A12 PRO 15 HG3 -0.00 0.12 0.12 -0.04 2.03 2.23 1k64A12 PRO 15 HD2 -0.01 0.06 0.06 -0.04 3.68 3.76 1k64A12 PRO 15 HD3 -0.00 0.23 -0.19 -0.04 3.65 3.64 1k64A12 GLN 16 H -0.01 0.13 -0.31 -0.55 8.47 7.73 1k64A12 GLN 16 HA -0.01 0.05 0.21 -0.75 4.36 3.85 1k64A12 GLN 16 HB2 -0.01 0.02 0.03 -0.04 2.15 2.15 1k64A12 GLN 16 HB3 -0.01 -0.00 0.06 -0.04 2.02 2.02 1k64A12 GLN 16 HG2 -0.01 -0.07 -0.09 -0.04 2.40 2.18 1k64A12 GLN 16 HG3 -0.02 0.04 -0.18 -0.04 2.39 2.19 1k64A12 GLN 16 HE21 -0.01 0.04 0.01 -0.04 6.97 6.97 1k64A12 GLN 16 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1k64A12 ILE 17 H -0.03 0.37 -0.48 -0.55 8.25 7.57 1k64A12 ILE 17 HA -0.04 0.13 0.68 -0.75 4.18 4.19 1k64A12 ILE 17 HB -0.08 -0.02 -0.13 -0.04 1.89 1.62 1k64A12 ILE 17 HG12 -0.03 0.01 0.02 -0.04 1.49 1.44 1k64A12 ILE 17 HG13 -0.04 0.04 0.06 -0.04 1.21 1.22 1k64A12 ILE 17 HG23 -0.05 -0.02 -0.03 -0.04 0.93 0.78 1k64A12 ILE 17 HD13 -0.06 -0.04 -0.18 -0.04 0.88 0.57 1k64A12 CYS 18 H -0.03 0.24 -0.03 -0.55 8.50 8.13 1k64A12 CYS 18 HA -0.04 0.18 0.47 -0.75 4.58 4.43 1k64A12 CYS 18 HB2 -0.07 -0.10 -0.14 -0.04 2.97 2.62 1k64A12 CYS 18 HB3 -0.04 0.03 0.04 -0.04 2.97 2.96