============================================================================= 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. TRP 7 1.040 71.683 8.116 12.340 -99.200 -91.000 TRP6 7 1.020 69.791 8.026 10.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kbmX7 THR 1 HA 0.01 -0.03 0.12 -0.75 4.39 3.73 2kbmX7 THR 1 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 2kbmX7 THR 1 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 2kbmX7 ARG 2 H 0.01 0.36 0.09 -0.55 8.46 8.37 2kbmX7 ARG 2 HA 0.01 0.10 0.79 -0.75 4.34 4.49 2kbmX7 ARG 2 HB2 0.01 0.04 -0.01 -0.04 1.90 1.89 2kbmX7 ARG 2 HB3 0.01 -0.06 0.05 -0.04 1.80 1.76 2kbmX7 ARG 2 HG2 0.01 0.03 -0.03 -0.04 1.67 1.65 2kbmX7 ARG 2 HG3 0.01 -0.00 -0.55 -0.04 1.67 1.08 2kbmX7 ARG 2 HD2 0.01 0.00 -0.06 -0.04 3.22 3.13 2kbmX7 ARG 2 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 2kbmX7 THR 3 H 0.02 0.16 0.12 -0.55 8.28 8.03 2kbmX7 THR 3 HA 0.02 -0.02 0.31 -0.75 4.39 3.95 2kbmX7 THR 3 HB 0.02 -0.01 0.16 -0.04 4.32 4.44 2kbmX7 THR 3 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 2kbmX7 LYS 4 H 0.03 0.06 -0.29 -0.55 8.42 7.66 2kbmX7 LYS 4 HA 0.03 0.23 0.69 -0.75 4.32 4.52 2kbmX7 LYS 4 HB2 0.02 0.00 0.06 -0.04 1.87 1.91 2kbmX7 LYS 4 HB3 0.02 0.10 -0.15 -0.04 1.79 1.72 2kbmX7 LYS 4 HG2 0.02 -0.13 -0.16 -0.04 1.46 1.15 2kbmX7 LYS 4 HG3 0.02 -0.01 -0.26 -0.04 1.46 1.17 2kbmX7 LYS 4 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.57 2kbmX7 LYS 4 HD3 0.01 0.04 -0.23 -0.04 1.68 1.46 2kbmX7 LYS 4 HE2 0.01 0.10 -0.09 -0.04 2.99 2.98 2kbmX7 LYS 4 HE3 0.02 -0.06 -0.07 -0.04 2.99 2.84 2kbmX7 ILE 5 H 0.05 0.04 -0.29 -0.55 8.25 7.50 2kbmX7 ILE 5 HA 0.10 0.19 0.81 -0.75 4.18 4.53 2kbmX7 ILE 5 HB 0.06 0.11 -0.09 -0.04 1.89 1.93 2kbmX7 ILE 5 HG12 0.18 -0.12 0.08 -0.04 1.49 1.59 2kbmX7 ILE 5 HG13 0.19 0.02 0.07 -0.04 1.21 1.44 2kbmX7 ILE 5 HG23 0.06 -0.01 0.09 -0.04 0.93 1.02 2kbmX7 ILE 5 HD13 0.11 0.03 0.02 -0.04 0.88 1.01 2kbmX7 ASP 6 H 0.10 0.32 -0.13 -0.55 8.40 8.14 2kbmX7 ASP 6 HA 0.05 0.15 0.65 -0.75 4.63 4.73 2kbmX7 ASP 6 HB2 0.03 0.05 0.10 -0.04 2.71 2.84 2kbmX7 ASP 6 HB3 0.04 0.06 -0.01 -0.04 2.70 2.76 2kbmX7 TRP 7 H 0.27 0.04 -0.35 -0.55 7.97 7.39 2kbmX7 TRP 7 HA 0.00 0.14 0.37 -0.75 4.62 4.38 2kbmX7 TRP 7 HB2 0.00 0.06 0.08 -0.04 3.23 3.32 2kbmX7 TRP 7 HB3 0.00 -0.04 0.07 -0.04 3.23 3.22 2kbmX7 TRP 7 HD1 0.00 0.02 0.01 -0.04 7.22 7.21 2kbmX7 TRP 7 HE1 0.00 0.03 -0.04 -0.04 10.20 10.16 2kbmX7 TRP 7 HE3 0.00 -0.08 -0.06 -0.04 7.59 7.41 2kbmX7 TRP 7 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 2kbmX7 TRP 7 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 2kbmX7 TRP 7 HH2 0.00 0.02 -0.03 -0.04 7.19 7.14 2kbmX7 ASN 8 H 0.22 0.16 -0.18 -0.55 8.53 8.17 2kbmX7 ASN 8 HA -0.76 0.07 0.33 -0.75 4.76 3.65 2kbmX7 ASN 8 HB2 -0.11 0.04 0.02 -0.04 2.88 2.79 2kbmX7 ASN 8 HB3 0.06 0.01 0.09 -0.04 2.79 2.91 2kbmX7 ASN 8 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.96 2kbmX7 ASN 8 HD22 -0.06 0.02 -0.29 -0.04 7.74 7.37 2kbmX7 LYS 9 H -0.08 0.09 -0.64 -0.55 8.42 7.24 2kbmX7 LYS 9 HA -0.10 -0.00 0.35 -0.75 4.32 3.81 2kbmX7 LYS 9 HB2 -0.03 -0.11 0.10 -0.04 1.87 1.79 2kbmX7 LYS 9 HB3 -0.04 0.22 0.06 -0.04 1.79 1.99 2kbmX7 LYS 9 HG2 -0.04 0.10 -0.00 -0.04 1.46 1.47 2kbmX7 LYS 9 HG3 -0.04 -0.03 0.08 -0.04 1.46 1.42 2kbmX7 LYS 9 HD2 -0.01 -0.06 0.03 -0.04 1.69 1.60 2kbmX7 LYS 9 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.63 2kbmX7 LYS 9 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.91 2kbmX7 LYS 9 HE3 -0.02 0.05 -0.00 -0.04 2.99 2.97 2kbmX7 ILE 10 H -0.28 0.60 -0.50 -0.55 8.25 7.53 2kbmX7 ILE 10 HA -0.12 -0.02 0.32 -0.75 4.18 3.60 2kbmX7 ILE 10 HB -0.29 -0.06 0.21 -0.04 1.89 1.71 2kbmX7 ILE 10 HG12 -0.12 0.01 -0.02 -0.04 1.49 1.32 2kbmX7 ILE 10 HG13 -0.05 -0.03 0.06 -0.04 1.21 1.14 2kbmX7 ILE 10 HG23 -0.83 -0.10 -0.07 -0.04 0.93 -0.12 2kbmX7 ILE 10 HD13 0.05 -0.03 -0.01 -0.04 0.88 0.86 2kbmX7 LEU 11 H -0.37 0.46 -0.41 -0.55 8.37 7.50 2kbmX7 LEU 11 HA -0.17 -0.00 0.43 -0.75 4.35 3.85 2kbmX7 LEU 11 HB2 -0.30 -0.09 0.11 -0.04 1.64 1.31 2kbmX7 LEU 11 HB3 -0.22 0.16 0.15 -0.04 1.64 1.68 2kbmX7 LEU 11 HG -0.10 0.00 -0.24 -0.04 1.64 1.25 2kbmX7 LEU 11 HD13 -0.09 -0.01 0.07 -0.04 0.93 0.86 2kbmX7 LEU 11 HD23 -0.11 -0.02 -0.01 -0.04 0.89 0.71 2kbmX7 SER 12 H -0.14 0.16 -0.22 -0.55 8.46 7.71 2kbmX7 SER 12 HA -0.06 0.09 0.47 -0.75 4.49 4.23 2kbmX7 SER 12 HB2 -0.07 -0.07 0.03 -0.04 3.95 3.80 2kbmX7 SER 12 HB3 -0.06 0.01 0.13 -0.04 3.93 3.96