============================================================================= 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 -5.801 -4.539 2.289 -99.200 -91.000 HIS 6 0.900 -7.116 -0.265 -3.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k64A8 ARG 1 HA -0.03 -0.03 0.19 -0.75 4.34 3.70 1k64A8 ARG 1 HB2 0.12 0.01 0.04 -0.04 1.90 2.03 1k64A8 ARG 1 HB3 -0.03 -0.02 -0.06 -0.04 1.80 1.65 1k64A8 ARG 1 HG2 -0.22 0.01 -0.00 -0.04 1.67 1.42 1k64A8 ARG 1 HG3 -0.42 0.05 0.00 -0.04 1.67 1.26 1k64A8 ARG 1 HD2 -0.08 -0.08 0.09 -0.04 3.22 3.11 1k64A8 ARG 1 HD3 -0.01 0.01 0.05 -0.04 3.22 3.23 1k64A8 ASP 2 H -0.14 0.13 0.03 -0.55 8.40 7.87 1k64A8 ASP 2 HA -0.08 0.17 0.42 -0.75 4.63 4.37 1k64A8 ASP 2 HB2 -0.09 0.10 0.04 -0.04 2.71 2.72 1k64A8 ASP 2 HB3 -0.17 -0.04 -0.03 -0.04 2.70 2.41 1k64A8 CYS 4 H -0.12 0.16 0.07 -0.55 8.50 8.07 1k64A8 CYS 4 HA 0.01 -0.02 0.30 -0.75 4.58 4.11 1k64A8 CYS 4 HB2 0.01 -0.01 0.05 -0.04 2.97 2.98 1k64A8 CYS 4 HB3 -0.02 0.00 0.05 -0.04 2.97 2.96 1k64A8 CYS 5 H -0.35 0.46 -0.08 -0.55 8.50 7.98 1k64A8 CYS 5 HA -0.15 -0.00 0.15 -0.75 4.58 3.83 1k64A8 CYS 5 HB2 -0.83 0.04 0.02 -0.04 2.97 2.16 1k64A8 CYS 5 HB3 -0.19 0.06 0.05 -0.04 2.97 2.86 1k64A8 TYR 6 H -0.54 0.15 -0.49 -0.55 8.29 6.85 1k64A8 TYR 6 HA -0.09 0.12 0.41 -0.75 4.56 4.24 1k64A8 TYR 6 HB2 -0.47 0.00 -0.12 -0.04 3.06 2.43 1k64A8 TYR 6 HB3 -0.12 -0.00 0.09 -0.04 2.98 2.91 1k64A8 TYR 6 HD2 -0.10 0.02 -0.18 -0.04 7.15 6.84 1k64A8 TYR 6 HE2 -0.04 0.05 -0.07 -0.04 6.85 6.74 1k64A8 HIS 7 H -0.08 0.61 -0.69 -0.55 8.41 7.71 1k64A8 HIS 7 HA 0.04 0.14 0.68 -0.75 4.63 4.74 1k64A8 HIS 7 HB2 0.01 -0.00 0.20 -0.04 3.26 3.44 1k64A8 HIS 7 HB3 0.02 -0.05 0.12 -0.04 3.20 3.24 1k64A8 HIS 7 HD2 0.02 -0.04 -0.02 -0.04 6.97 6.88 1k64A8 HIS 7 HE1 0.08 0.01 -0.09 -0.04 7.75 7.71 1k64A8 PRO 8 HA 0.03 0.16 0.22 -0.51 4.44 4.34 1k64A8 PRO 8 HB2 0.04 -0.03 0.09 -0.04 2.28 2.34 1k64A8 PRO 8 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1k64A8 PRO 8 HG2 0.05 0.04 0.05 -0.04 2.03 2.13 1k64A8 PRO 8 HG3 0.05 0.10 0.05 -0.04 2.03 2.20 1k64A8 PRO 8 HD2 0.10 0.09 0.09 -0.04 3.68 3.92 1k64A8 PRO 8 HD3 0.11 0.25 -0.18 -0.04 3.65 3.79 1k64A8 THR 9 H 0.05 0.13 -0.15 -0.55 8.28 7.76 1k64A8 THR 9 HA 0.02 0.03 0.42 -0.75 4.39 4.10 1k64A8 THR 9 HB 0.04 0.05 0.08 -0.04 4.32 4.46 1k64A8 THR 9 HG23 0.01 0.01 -0.03 -0.04 1.22 1.17 1k64A8 CYS 10 H 0.05 0.68 -0.04 -0.55 8.50 8.64 1k64A8 CYS 10 HA 0.01 -0.01 0.33 -0.75 4.58 4.15 1k64A8 CYS 10 HB2 0.02 -0.05 0.08 -0.04 2.97 2.98 1k64A8 CYS 10 HB3 -0.00 0.19 -0.16 -0.04 2.97 2.96 1k64A8 ASN 11 H 0.00 0.45 -0.32 -0.55 8.53 8.12 1k64A8 ASN 11 HA -0.02 0.07 0.11 -0.75 4.76 4.16 1k64A8 ASN 11 HB2 -0.04 -0.00 0.01 -0.04 2.88 2.81 1k64A8 ASN 11 HB3 -0.04 -0.04 -0.10 -0.04 2.79 2.58 1k64A8 ASN 11 HD21 -0.02 0.30 0.18 -0.04 7.03 7.45 1k64A8 ASN 11 HD22 0.01 -0.09 0.05 -0.04 7.74 7.68 1k64A8 MET 12 H 0.00 0.57 0.04 -0.55 8.47 8.54 1k64A8 MET 12 HA 0.00 0.06 0.58 -0.75 4.52 4.41 1k64A8 MET 12 HB2 0.01 0.04 0.06 -0.04 2.15 2.22 1k64A8 MET 12 HB3 0.01 -0.02 0.01 -0.04 2.03 1.98 1k64A8 MET 12 HG2 0.01 0.01 -0.00 -0.04 2.63 2.60 1k64A8 MET 12 HG3 0.01 0.10 -0.05 -0.04 2.56 2.59 1k64A8 MET 12 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 1k64A8 SER 13 H 0.00 0.49 -0.26 -0.55 8.46 8.15 1k64A8 SER 13 HA 0.00 -0.01 0.46 -0.75 4.49 4.19 1k64A8 SER 13 HB2 0.00 0.12 0.14 -0.04 3.95 4.17 1k64A8 SER 13 HB3 0.00 -0.10 0.04 -0.04 3.93 3.83 1k64A8 ASN 14 H -0.01 0.27 -0.26 -0.55 8.53 7.98 1k64A8 ASN 14 HA -0.01 0.10 0.76 -0.75 4.76 4.86 1k64A8 ASN 14 HB2 -0.02 0.02 0.11 -0.04 2.88 2.95 1k64A8 ASN 14 HB3 -0.02 -0.15 0.08 -0.04 2.79 2.66 1k64A8 ASN 14 HD21 -0.01 0.47 0.03 -0.04 7.03 7.48 1k64A8 ASN 14 HD22 -0.00 -0.06 -0.09 -0.04 7.74 7.54 1k64A8 PRO 15 HA -0.01 0.09 0.44 -0.51 4.44 4.44 1k64A8 PRO 15 HB2 -0.01 -0.01 0.00 -0.04 2.28 2.23 1k64A8 PRO 15 HB3 -0.01 0.09 0.13 -0.04 2.02 2.19 1k64A8 PRO 15 HG2 -0.01 -0.06 0.07 -0.04 2.03 1.99 1k64A8 PRO 15 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 1k64A8 PRO 15 HD2 -0.01 0.13 0.02 -0.04 3.68 3.78 1k64A8 PRO 15 HD3 -0.01 0.39 -0.18 -0.04 3.65 3.81 1k64A8 GLN 16 H -0.01 0.15 -0.26 -0.55 8.47 7.80 1k64A8 GLN 16 HA -0.01 0.06 0.30 -0.75 4.36 3.95 1k64A8 GLN 16 HB2 -0.01 0.02 0.01 -0.04 2.15 2.13 1k64A8 GLN 16 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1k64A8 GLN 16 HG2 -0.01 -0.10 -0.09 -0.04 2.40 2.15 1k64A8 GLN 16 HG3 -0.02 0.04 -0.15 -0.04 2.39 2.22 1k64A8 GLN 16 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 1k64A8 GLN 16 HE22 -0.01 -0.00 0.00 -0.04 7.69 7.64 1k64A8 ILE 17 H -0.02 0.34 -0.47 -0.55 8.25 7.55 1k64A8 ILE 17 HA -0.03 0.12 0.71 -0.75 4.18 4.23 1k64A8 ILE 17 HB -0.05 -0.00 -0.07 -0.04 1.89 1.73 1k64A8 ILE 17 HG12 -0.03 -0.01 -0.09 -0.04 1.49 1.32 1k64A8 ILE 17 HG13 -0.03 0.12 0.02 -0.04 1.21 1.28 1k64A8 ILE 17 HG23 -0.06 -0.02 -0.05 -0.04 0.93 0.76 1k64A8 ILE 17 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 1k64A8 CYS 18 H -0.04 0.25 -0.03 -0.55 8.50 8.13 1k64A8 CYS 18 HA -0.06 0.16 0.40 -0.75 4.58 4.33 1k64A8 CYS 18 HB2 -0.06 0.08 -0.09 -0.04 2.97 2.86 1k64A8 CYS 18 HB3 -0.09 -0.00 -0.00 -0.04 2.97 2.83