============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 4 1.040 -23.982 -10.285 -41.947 -99.200 -91.000 TRP6 4 1.020 -22.567 -9.325 -43.580 -99.200 -91.000 TRP 6 1.040 -29.570 -15.829 -35.464 -99.200 -91.000 TRP6 6 1.020 -28.015 -16.838 -36.929 -99.200 -91.000 HIS 7 0.900 -34.415 -9.620 -36.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3b3iC1 ARG 1 HA -0.01 -0.12 0.22 -0.75 4.34 3.68 3b3iC1 ARG 1 HB2 0.00 -0.04 0.05 -0.04 1.90 1.88 3b3iC1 ARG 1 HB3 0.01 -0.02 0.05 -0.04 1.80 1.80 3b3iC1 ARG 1 HG2 0.02 0.00 -0.13 -0.04 1.67 1.52 3b3iC1 ARG 1 HG3 0.01 0.07 -0.10 -0.04 1.67 1.61 3b3iC1 ARG 1 HD2 0.02 -0.03 0.01 -0.04 3.22 3.17 3b3iC1 ARG 1 HD3 0.02 -0.03 0.00 -0.04 3.22 3.17 3b3iC1 ARG 2 H -0.04 0.02 0.08 -0.55 8.46 7.97 3b3iC1 ARG 2 HA -0.01 0.11 0.46 -0.75 4.34 4.14 3b3iC1 ARG 2 HB2 -0.11 -0.04 -0.00 -0.04 1.90 1.70 3b3iC1 ARG 2 HB3 -0.09 0.08 0.04 -0.04 1.80 1.79 3b3iC1 ARG 2 HG2 -0.05 0.03 0.00 -0.04 1.67 1.60 3b3iC1 ARG 2 HG3 -0.06 -0.03 0.01 -0.04 1.67 1.55 3b3iC1 ARG 2 HD2 -0.14 -0.02 -0.00 -0.04 3.22 3.01 3b3iC1 ARG 2 HD3 -0.13 0.03 0.00 -0.04 3.22 3.08 3b3iC1 LYS 3 H 0.01 0.14 0.17 -0.55 8.42 8.18 3b3iC1 LYS 3 HA 0.09 0.13 0.82 -0.75 4.32 4.60 3b3iC1 LYS 3 HB2 0.10 0.03 0.08 -0.04 1.87 2.04 3b3iC1 LYS 3 HB3 0.09 -0.04 0.15 -0.04 1.79 1.95 3b3iC1 LYS 3 HG2 0.29 -0.03 -0.08 -0.04 1.46 1.59 3b3iC1 LYS 3 HG3 0.13 0.16 -0.28 -0.04 1.46 1.43 3b3iC1 LYS 3 HD2 0.16 -0.02 0.05 -0.04 1.69 1.84 3b3iC1 LYS 3 HD3 0.21 -0.04 0.00 -0.04 1.68 1.81 3b3iC1 LYS 3 HE2 0.29 -0.06 0.00 -0.04 2.99 3.18 3b3iC1 LYS 3 HE3 0.66 0.04 -0.02 -0.04 2.99 3.63 3b3iC1 TRP 4 H 0.23 0.16 0.05 -0.55 7.97 7.86 3b3iC1 TRP 4 HA -0.12 0.13 0.45 -0.75 4.62 4.32 3b3iC1 TRP 4 HB2 -0.06 -0.01 0.08 -0.04 3.23 3.21 3b3iC1 TRP 4 HB3 -0.10 0.03 0.08 -0.04 3.23 3.20 3b3iC1 TRP 4 HD1 -0.19 0.07 0.05 -0.04 7.22 7.11 3b3iC1 TRP 4 HE1 -0.09 -0.01 0.01 -0.04 10.20 10.07 3b3iC1 TRP 4 HE3 -0.03 0.00 -0.01 -0.04 7.59 7.51 3b3iC1 TRP 4 HZ2 -0.04 -0.01 -0.00 -0.04 7.44 7.34 3b3iC1 TRP 4 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.05 3b3iC1 TRP 4 HH2 -0.03 -0.01 -0.01 -0.04 7.19 7.10 3b3iC1 ARG 6 HA -0.25 -0.06 0.15 -0.75 4.34 3.42 3b3iC1 ARG 6 HB2 0.10 -0.01 0.10 -0.04 1.90 2.05 3b3iC1 ARG 6 HB3 -0.03 -0.04 0.11 -0.04 1.80 1.80 3b3iC1 ARG 6 HG2 -0.20 0.13 -1.34 -0.04 1.67 0.22 3b3iC1 ARG 6 HG3 -0.05 -0.01 -0.08 -0.04 1.67 1.49 3b3iC1 ARG 6 HD2 -0.20 -0.01 -0.04 -0.04 3.22 2.93 3b3iC1 ARG 6 HD3 -0.26 -0.02 -0.10 -0.04 3.22 2.79 3b3iC1 TRP 7 H -0.93 0.28 0.20 -0.55 7.97 6.98 3b3iC1 TRP 7 HA 0.02 0.12 0.82 -0.75 4.62 4.83 3b3iC1 TRP 7 HB2 0.02 0.03 0.04 -0.04 3.23 3.27 3b3iC1 TRP 7 HB3 0.01 0.04 -0.06 -0.04 3.23 3.18 3b3iC1 TRP 7 HD1 -0.01 -0.03 -0.25 -0.04 7.22 6.89 3b3iC1 TRP 7 HE1 0.00 -0.04 -0.08 -0.04 10.20 10.04 3b3iC1 TRP 7 HE3 0.01 0.02 -0.22 -0.04 7.59 7.36 3b3iC1 TRP 7 HZ2 0.02 -0.05 -0.11 -0.04 7.44 7.26 3b3iC1 TRP 7 HZ3 0.02 -0.03 0.01 -0.04 7.13 7.10 3b3iC1 TRP 7 HH2 0.03 -0.04 -0.07 -0.04 7.19 7.07 3b3iC1 HIS 8 H 0.32 0.20 0.19 -0.55 8.41 8.58 3b3iC1 HIS 8 HA 0.10 0.15 0.89 -0.75 4.63 5.02 3b3iC1 HIS 8 HB2 0.08 -0.01 0.05 -0.04 3.26 3.34 3b3iC1 HIS 8 HB3 0.06 0.10 0.01 -0.04 3.20 3.33 3b3iC1 HIS 8 HD2 0.02 -0.03 0.03 -0.04 6.97 6.95 3b3iC1 HIS 8 HE1 0.01 -0.00 -0.09 -0.04 7.75 7.63 3b3iC1 LEU 9 H 0.18 0.10 0.05 -0.55 8.37 8.15 3b3iC1 LEU 9 HA 0.12 0.15 0.37 -0.75 4.35 4.23 3b3iC1 LEU 9 HB2 0.09 -0.00 0.10 -0.04 1.64 1.79 3b3iC1 LEU 9 HB3 0.07 0.03 0.07 -0.04 1.64 1.77 3b3iC1 LEU 9 HG 0.10 -0.01 0.04 -0.04 1.64 1.73 3b3iC1 LEU 9 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 3b3iC1 LEU 9 HD23 0.09 0.01 -0.04 -0.04 0.89 0.92