============================================================================= 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 -5.470 -4.088 2.699 -99.200 -91.000 HIS 6 0.900 -7.088 -0.720 -3.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k64A16 ARG 1 HA -0.08 0.12 0.28 -0.75 4.34 3.91 1k64A16 ARG 1 HB2 0.02 -0.06 0.02 -0.04 1.90 1.84 1k64A16 ARG 1 HB3 -0.39 0.01 -0.04 -0.04 1.80 1.34 1k64A16 ARG 1 HG2 -0.05 -0.08 0.01 -0.04 1.67 1.51 1k64A16 ARG 1 HG3 -0.11 0.18 0.11 -0.04 1.67 1.81 1k64A16 ARG 1 HD2 0.00 0.05 0.11 -0.04 3.22 3.34 1k64A16 ARG 1 HD3 0.07 -0.08 0.05 -0.04 3.22 3.22 1k64A16 ASP 2 H -0.16 0.13 0.04 -0.55 8.40 7.86 1k64A16 ASP 2 HA -0.09 0.26 0.65 -0.75 4.63 4.69 1k64A16 ASP 2 HB2 -0.07 0.10 0.03 -0.04 2.71 2.73 1k64A16 ASP 2 HB3 -0.12 -0.06 -0.06 -0.04 2.70 2.42 1k64A16 CYS 4 H -0.13 0.19 0.07 -0.55 8.50 8.08 1k64A16 CYS 4 HA -0.04 -0.01 0.27 -0.75 4.58 4.04 1k64A16 CYS 4 HB2 0.01 -0.01 0.03 -0.04 2.97 2.97 1k64A16 CYS 4 HB3 -0.01 0.01 0.05 -0.04 2.97 2.98 1k64A16 CYS 5 H -0.36 0.60 0.26 -0.55 8.50 8.44 1k64A16 CYS 5 HA -0.15 -0.00 0.37 -0.75 4.58 4.04 1k64A16 CYS 5 HB2 -0.18 -0.07 0.00 -0.04 2.97 2.69 1k64A16 CYS 5 HB3 -0.44 0.19 0.14 -0.04 2.97 2.82 1k64A16 TYR 6 H -0.63 0.13 -0.39 -0.55 8.29 6.84 1k64A16 TYR 6 HA -0.08 0.15 0.49 -0.75 4.56 4.36 1k64A16 TYR 6 HB2 -0.48 -0.01 -0.09 -0.04 3.06 2.44 1k64A16 TYR 6 HB3 -0.13 0.01 0.09 -0.04 2.98 2.91 1k64A16 TYR 6 HD2 -0.11 0.02 -0.17 -0.04 7.15 6.85 1k64A16 TYR 6 HE2 -0.04 0.03 -0.08 -0.04 6.85 6.71 1k64A16 HIS 7 H -0.09 0.50 -0.81 -0.55 8.41 7.47 1k64A16 HIS 7 HA 0.04 0.15 0.68 -0.75 4.63 4.74 1k64A16 HIS 7 HB2 0.00 -0.00 0.20 -0.04 3.26 3.42 1k64A16 HIS 7 HB3 0.01 -0.04 0.10 -0.04 3.20 3.23 1k64A16 HIS 7 HD2 0.01 -0.04 -0.01 -0.04 6.97 6.89 1k64A16 HIS 7 HE1 0.08 0.02 -0.07 -0.04 7.75 7.73 1k64A16 PRO 8 HA 0.03 0.12 0.24 -0.51 4.44 4.31 1k64A16 PRO 8 HB2 0.04 -0.04 0.10 -0.04 2.28 2.34 1k64A16 PRO 8 HB3 0.03 0.05 0.05 -0.04 2.02 2.11 1k64A16 PRO 8 HG2 0.05 0.05 0.05 -0.04 2.03 2.13 1k64A16 PRO 8 HG3 0.05 0.10 0.05 -0.04 2.03 2.18 1k64A16 PRO 8 HD2 0.10 0.09 0.09 -0.04 3.68 3.92 1k64A16 PRO 8 HD3 0.11 0.26 -0.17 -0.04 3.65 3.80 1k64A16 THR 9 H 0.04 0.13 -0.15 -0.55 8.28 7.75 1k64A16 THR 9 HA 0.02 0.02 0.38 -0.75 4.39 4.06 1k64A16 THR 9 HB 0.04 0.05 0.05 -0.04 4.32 4.42 1k64A16 THR 9 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 1k64A16 CYS 10 H 0.04 0.71 -0.10 -0.55 8.50 8.60 1k64A16 CYS 10 HA 0.01 -0.00 0.27 -0.75 4.58 4.10 1k64A16 CYS 10 HB2 0.02 0.06 0.10 -0.04 2.97 3.11 1k64A16 CYS 10 HB3 -0.03 0.06 -0.35 -0.04 2.97 2.61 1k64A16 ASN 11 H -0.00 0.39 -0.22 -0.55 8.53 8.15 1k64A16 ASN 11 HA -0.02 0.13 0.29 -0.75 4.76 4.41 1k64A16 ASN 11 HB2 -0.04 -0.00 -0.01 -0.04 2.88 2.78 1k64A16 ASN 11 HB3 -0.06 -0.08 -0.17 -0.04 2.79 2.45 1k64A16 ASN 11 HD21 0.01 -0.04 0.01 -0.04 7.03 6.96 1k64A16 ASN 11 HD22 -0.01 -0.03 -0.20 -0.04 7.74 7.47 1k64A16 MET 12 H 0.00 0.64 -0.01 -0.55 8.47 8.56 1k64A16 MET 12 HA -0.00 0.05 0.59 -0.75 4.52 4.41 1k64A16 MET 12 HB2 0.01 0.08 0.01 -0.04 2.15 2.21 1k64A16 MET 12 HB3 0.00 -0.01 0.00 -0.04 2.03 1.98 1k64A16 MET 12 HG2 0.01 -0.00 0.01 -0.04 2.63 2.60 1k64A16 MET 12 HG3 0.01 0.09 -0.11 -0.04 2.56 2.51 1k64A16 MET 12 HE3 0.01 -0.02 -0.13 -0.04 2.10 1.92 1k64A16 SER 13 H -0.00 0.29 -0.49 -0.55 8.46 7.72 1k64A16 SER 13 HA -0.00 0.01 0.49 -0.75 4.49 4.24 1k64A16 SER 13 HB2 0.00 0.21 0.15 -0.04 3.95 4.27 1k64A16 SER 13 HB3 -0.00 -0.08 0.09 -0.04 3.93 3.90 1k64A16 ASN 14 H -0.01 0.33 -0.85 -0.55 8.53 7.45 1k64A16 ASN 14 HA -0.01 0.06 0.55 -0.75 4.76 4.61 1k64A16 ASN 14 HB2 -0.03 -0.04 -0.04 -0.04 2.88 2.73 1k64A16 ASN 14 HB3 -0.02 -0.17 0.06 -0.04 2.79 2.62 1k64A16 ASN 14 HD21 -0.01 0.48 -0.21 -0.04 7.03 7.25 1k64A16 ASN 14 HD22 -0.01 -0.08 -0.09 -0.04 7.74 7.51 1k64A16 PRO 15 HA -0.01 0.11 0.47 -0.51 4.44 4.49 1k64A16 PRO 15 HB2 -0.01 -0.03 0.08 -0.04 2.28 2.28 1k64A16 PRO 15 HB3 -0.01 0.02 0.10 -0.04 2.02 2.10 1k64A16 PRO 15 HG2 -0.01 0.01 0.07 -0.04 2.03 2.07 1k64A16 PRO 15 HG3 -0.01 0.12 0.12 -0.04 2.03 2.23 1k64A16 PRO 15 HD2 -0.01 0.06 0.08 -0.04 3.68 3.77 1k64A16 PRO 15 HD3 -0.01 0.22 -0.20 -0.04 3.65 3.62 1k64A16 GLN 16 H -0.01 0.14 -0.24 -0.55 8.47 7.82 1k64A16 GLN 16 HA -0.01 0.05 0.22 -0.75 4.36 3.86 1k64A16 GLN 16 HB2 -0.01 0.03 0.01 -0.04 2.15 2.14 1k64A16 GLN 16 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 1k64A16 GLN 16 HG2 -0.02 -0.08 -0.10 -0.04 2.40 2.16 1k64A16 GLN 16 HG3 -0.02 0.04 -0.14 -0.04 2.39 2.22 1k64A16 GLN 16 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 1k64A16 GLN 16 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1k64A16 ILE 17 H -0.03 0.31 -0.44 -0.55 8.25 7.53 1k64A16 ILE 17 HA -0.04 0.15 0.61 -0.75 4.18 4.15 1k64A16 ILE 17 HB -0.09 -0.15 0.01 -0.04 1.89 1.61 1k64A16 ILE 17 HG12 -0.04 0.00 -0.00 -0.04 1.49 1.40 1k64A16 ILE 17 HG13 -0.06 0.11 0.01 -0.04 1.21 1.23 1k64A16 ILE 17 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.79 1k64A16 ILE 17 HD13 -0.09 -0.04 -0.19 -0.04 0.88 0.53 1k64A16 CYS 18 H -0.03 0.49 -0.08 -0.55 8.50 8.33 1k64A16 CYS 18 HA -0.04 0.16 0.42 -0.75 4.58 4.37 1k64A16 CYS 18 HB2 -0.07 -0.10 -0.10 -0.04 2.97 2.66 1k64A16 CYS 18 HB3 -0.03 0.07 0.07 -0.04 2.97 3.03