============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 3 1.040 11.869 -15.979 22.865 -99.200 -91.000 TRP6 3 1.020 13.103 -14.861 21.193 -99.200 -91.000 TRP 8 1.040 16.490 -19.647 19.240 -99.200 -91.000 TRP6 8 1.020 16.082 -20.614 17.116 -99.200 -91.000 TYR 9 0.840 18.239 -23.295 27.370 -99.200 -91.000 PHE 12 1.000 17.648 -12.895 31.959 -99.200 -91.000 HIS 16 0.900 13.296 -18.719 39.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k48R1 SER 1 HA 0.14 0.03 0.16 -0.75 4.49 4.08 3k48R1 SER 1 HB2 0.05 0.03 0.06 -0.04 3.95 4.05 3k48R1 SER 1 HB3 0.08 -0.13 0.10 -0.04 3.93 3.94 3k48R1 GLY 2 H 0.06 0.12 0.02 -0.55 8.43 8.08 3k48R1 GLY 2 HA2 -0.01 0.02 0.37 -0.51 4.01 3.88 3k48R1 GLY 2 HA3 -0.13 0.23 0.63 -0.51 4.01 4.23 3k48R1 TRP 3 H 0.22 0.41 -0.67 -0.55 7.97 7.38 3k48R1 TRP 3 HA 0.47 0.15 0.63 -0.75 4.62 5.12 3k48R1 TRP 3 HB2 0.08 0.09 -0.04 -0.04 3.23 3.32 3k48R1 TRP 3 HB3 0.13 0.01 0.10 -0.04 3.23 3.43 3k48R1 TRP 3 HD1 0.06 0.15 0.04 -0.04 7.22 7.42 3k48R1 TRP 3 HE1 0.03 0.00 0.01 -0.04 10.20 10.20 3k48R1 TRP 3 HE3 0.13 0.04 0.06 -0.04 7.59 7.78 3k48R1 TRP 3 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 3k48R1 TRP 3 HZ3 -0.17 -0.00 0.00 -0.04 7.13 6.92 3k48R1 TRP 3 HH2 -0.09 -0.02 -0.01 -0.04 7.19 7.03 3k48R1 CYS 4 H 0.18 -0.09 -0.37 -0.55 8.50 7.67 3k48R1 CYS 4 HA 0.17 0.19 0.64 -0.75 4.58 4.83 3k48R1 CYS 4 HB2 0.13 -0.10 0.03 -0.04 2.97 2.99 3k48R1 CYS 4 HB3 0.25 0.03 0.10 -0.04 2.97 3.32 3k48R1 ASP 5 H -0.07 0.16 -0.55 -0.55 8.40 7.39 3k48R1 ASP 5 HA -0.24 0.12 0.52 -0.75 4.63 4.28 3k48R1 ASP 5 HB2 -0.40 0.10 0.06 -0.04 2.71 2.43 3k48R1 ASP 5 HB3 -1.82 0.00 -0.04 -0.04 2.70 0.80 3k48R1 PRO 6 HA -0.10 0.11 0.34 -0.51 4.44 4.29 3k48R1 PRO 6 HB2 -0.14 0.02 -0.03 -0.04 2.28 2.09 3k48R1 PRO 6 HB3 -0.14 0.05 0.09 -0.04 2.02 1.98 3k48R1 PRO 6 HG2 -0.13 0.03 0.08 -0.04 2.03 1.97 3k48R1 PRO 6 HG3 -0.14 0.09 0.10 -0.04 2.03 2.04 3k48R1 PRO 6 HD2 -0.27 0.05 0.18 -0.04 3.68 3.61 3k48R1 PRO 6 HD3 -0.17 0.16 0.26 -0.04 3.65 3.85 3k48R1 ARG 7 H -0.49 0.07 -0.29 -0.55 8.46 7.19 3k48R1 ARG 7 HA -0.05 0.11 0.44 -0.75 4.34 4.07 3k48R1 ARG 7 HB2 -0.66 -0.03 -0.01 -0.04 1.90 1.16 3k48R1 ARG 7 HB3 0.11 0.04 0.00 -0.04 1.80 1.92 3k48R1 ARG 7 HG2 -0.04 0.03 0.02 -0.04 1.67 1.64 3k48R1 ARG 7 HG3 -0.19 -0.06 0.01 -0.04 1.67 1.39 3k48R1 ARG 7 HD2 0.08 0.02 -0.00 -0.04 3.22 3.28 3k48R1 ARG 7 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.16 3k48R1 TRP 8 H -0.57 0.20 -0.42 -0.55 7.97 6.63 3k48R1 TRP 8 HA 0.10 0.17 0.56 -0.75 4.62 4.69 3k48R1 TRP 8 HB2 0.14 -0.00 0.13 -0.04 3.23 3.47 3k48R1 TRP 8 HB3 0.08 0.02 -0.09 -0.04 3.23 3.20 3k48R1 TRP 8 HD1 0.26 0.08 -0.04 -0.04 7.22 7.48 3k48R1 TRP 8 HE1 -0.13 0.22 0.16 -0.04 10.20 10.41 3k48R1 TRP 8 HE3 0.03 0.06 -0.23 -0.04 7.59 7.41 3k48R1 TRP 8 HZ2 -0.14 0.05 0.03 -0.04 7.44 7.35 3k48R1 TRP 8 HZ3 -0.01 0.00 -0.04 -0.04 7.13 7.04 3k48R1 TRP 8 HH2 -0.05 -0.01 -0.01 -0.04 7.19 7.08 3k48R1 TYR 9 H 0.12 0.14 -0.21 -0.55 8.29 7.80 3k48R1 TYR 9 HA 0.09 0.12 0.30 -0.75 4.56 4.31 3k48R1 TYR 9 HB2 -0.06 0.01 -0.11 -0.04 3.06 2.86 3k48R1 TYR 9 HB3 0.01 -0.02 0.02 -0.04 2.98 2.95 3k48R1 TYR 9 HD2 0.02 0.04 -0.21 -0.04 7.15 6.96 3k48R1 TYR 9 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.75 3k48R1 ASP 10 H -0.29 0.30 0.15 -0.55 8.40 8.02 3k48R1 ASP 10 HA -0.02 0.18 0.70 -0.75 4.63 4.74 3k48R1 ASP 10 HB2 0.06 0.15 0.01 -0.04 2.71 2.89 3k48R1 ASP 10 HB3 0.00 -0.03 0.14 -0.04 2.70 2.77 3k48R1 PRO 11 HA -0.21 0.09 0.35 -0.51 4.44 4.15 3k48R1 PRO 11 HB2 0.07 0.02 -0.01 -0.04 2.28 2.32 3k48R1 PRO 11 HB3 0.14 0.05 0.05 -0.04 2.02 2.21 3k48R1 PRO 11 HG2 0.12 0.05 0.05 -0.04 2.03 2.20 3k48R1 PRO 11 HG3 0.31 0.06 0.03 -0.04 2.03 2.39 3k48R1 PRO 11 HD2 0.05 0.09 0.16 -0.04 3.68 3.93 3k48R1 PRO 11 HD3 0.14 0.24 -0.01 -0.04 3.65 3.99 3k48R1 PHE 12 H 0.12 0.10 -0.26 -0.55 8.34 7.74 3k48R1 PHE 12 HA -0.07 0.04 0.31 -0.75 4.62 4.14 3k48R1 PHE 12 HB2 -0.06 -0.03 0.05 -0.04 3.15 3.07 3k48R1 PHE 12 HB3 -0.09 0.02 -0.06 -0.04 3.06 2.89 3k48R1 PHE 12 HD2 -0.08 -0.00 -0.06 -0.04 7.28 7.10 3k48R1 PHE 12 HE2 -0.06 -0.01 -0.01 -0.04 7.38 7.26 3k48R1 PHE 12 HZ -0.05 -0.01 -0.00 -0.04 7.32 7.22 3k48R1 MET 13 H -0.03 0.37 -0.45 -0.55 8.47 7.81 3k48R1 MET 13 HA -0.13 0.24 0.99 -0.75 4.52 4.87 3k48R1 MET 13 HB2 0.02 0.03 0.04 -0.04 2.15 2.20 3k48R1 MET 13 HB3 -0.02 -0.02 0.17 -0.04 2.03 2.12 3k48R1 MET 13 HG2 0.06 0.03 -0.21 -0.04 2.63 2.47 3k48R1 MET 13 HG3 0.06 -0.03 -0.08 -0.04 2.56 2.47 3k48R1 MET 13 HE3 -0.24 -0.00 -0.02 -0.04 2.10 1.79 3k48R1 CYS 14 H -0.07 0.59 -0.15 -0.55 8.50 8.32 3k48R1 CYS 14 HA 0.05 0.18 0.98 -0.75 4.58 5.03 3k48R1 CYS 14 HB2 0.03 0.03 0.13 -0.04 2.97 3.12 3k48R1 CYS 14 HB3 0.17 -0.05 0.12 -0.04 2.97 3.17 3k48R1 GLU 15 H 0.02 0.22 -0.31 -0.55 8.60 7.98 3k48R1 GLU 15 HA 0.04 0.06 0.26 -0.75 4.29 3.89 3k48R1 GLU 15 HB2 0.06 0.19 -0.07 -0.04 2.09 2.23 3k48R1 GLU 15 HB3 0.05 -0.16 0.19 -0.04 1.99 2.03 3k48R1 GLU 15 HG2 0.05 0.01 -0.10 -0.04 2.34 2.25 3k48R1 GLU 15 HG3 0.04 -0.02 -0.02 -0.04 2.34 2.30 3k48R1 HIS 16 H 0.09 0.09 0.08 -0.55 8.41 8.12 3k48R1 HIS 16 HA -0.01 0.04 0.18 -0.75 4.63 4.09 3k48R1 HIS 16 HB2 -0.05 0.11 0.11 -0.04 3.26 3.39 3k48R1 HIS 16 HB3 -0.05 0.06 0.25 -0.04 3.20 3.42 3k48R1 HIS 16 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.92 3k48R1 HIS 16 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.67