============================================================================= 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 2 1.040 -3.248 12.450 1.954 -99.200 -91.000 TRP6 2 1.020 -3.335 10.768 3.648 -99.200 -91.000 PHE 6 1.000 -4.825 5.538 4.416 -99.200 -91.000 TYR 7 0.840 -7.088 4.028 -2.465 -99.200 -91.000 PHE 18 1.000 -5.403 -9.294 0.660 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A58 ASP 2 H 0.13 0.22 0.14 -0.55 8.40 8.34 2fq8A58 ASP 2 HA -0.01 -0.02 0.24 -0.75 4.63 4.09 2fq8A58 ASP 2 HB2 0.09 0.01 0.03 -0.04 2.71 2.80 2fq8A58 ASP 2 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 2fq8A58 TRP 3 H 0.35 0.20 0.13 -0.55 7.97 8.10 2fq8A58 TRP 3 HA 0.05 0.13 0.39 -0.75 4.62 4.43 2fq8A58 TRP 3 HB2 0.04 0.08 0.10 -0.04 3.23 3.41 2fq8A58 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.39 2fq8A58 TRP 3 HD1 0.02 -0.03 0.05 -0.04 7.22 7.22 2fq8A58 TRP 3 HE1 -0.01 0.04 -0.03 -0.04 10.20 10.17 2fq8A58 TRP 3 HE3 0.08 0.03 -0.01 -0.04 7.59 7.64 2fq8A58 TRP 3 HZ2 -0.19 0.04 -0.02 -0.04 7.44 7.22 2fq8A58 TRP 3 HZ3 0.13 0.05 -0.00 -0.04 7.13 7.27 2fq8A58 TRP 3 HH2 -0.54 0.05 -0.00 -0.04 7.19 6.65 2fq8A58 LEU 4 H -0.54 0.11 -0.42 -0.55 8.37 6.97 2fq8A58 LEU 4 HA -1.86 0.12 0.54 -0.75 4.35 2.40 2fq8A58 LEU 4 HB2 -0.16 -0.01 0.10 -0.04 1.64 1.53 2fq8A58 LEU 4 HB3 -0.20 0.08 -0.00 -0.04 1.64 1.48 2fq8A58 LEU 4 HG -0.12 0.00 0.01 -0.04 1.64 1.50 2fq8A58 LEU 4 HD13 0.36 0.02 0.00 -0.04 0.93 1.27 2fq8A58 LEU 4 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 2fq8A58 LYS 5 H -0.22 0.11 -0.09 -0.55 8.42 7.67 2fq8A58 LYS 5 HA -0.12 0.05 0.34 -0.75 4.32 3.84 2fq8A58 LYS 5 HB2 -0.08 0.11 0.15 -0.04 1.87 2.01 2fq8A58 LYS 5 HB3 -0.07 0.04 0.06 -0.04 1.79 1.78 2fq8A58 LYS 5 HG2 -0.13 0.03 0.07 -0.04 1.46 1.39 2fq8A58 LYS 5 HG3 -0.10 -0.08 0.09 -0.04 1.46 1.33 2fq8A58 LYS 5 HD2 -0.04 -0.03 0.06 -0.04 1.69 1.64 2fq8A58 LYS 5 HD3 -0.05 0.04 0.03 -0.04 1.68 1.66 2fq8A58 LYS 5 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.90 2fq8A58 LYS 5 HE3 -0.04 0.03 0.02 -0.04 2.99 2.96 2fq8A58 ALA 6 H -0.25 0.17 -1.08 -0.55 8.40 6.69 2fq8A58 ALA 6 HA -0.06 0.03 0.42 -0.75 4.34 3.97 2fq8A58 ALA 6 HB3 -0.05 0.00 0.15 -0.04 1.41 1.47 2fq8A58 PHE 7 H -0.57 0.36 0.22 -0.55 8.34 7.80 2fq8A58 PHE 7 HA -0.18 0.03 0.51 -0.75 4.62 4.23 2fq8A58 PHE 7 HB2 -1.09 0.02 0.15 -0.04 3.15 2.19 2fq8A58 PHE 7 HB3 -0.91 -0.00 0.21 -0.04 3.06 2.32 2fq8A58 PHE 7 HD2 0.03 0.01 -0.10 -0.04 7.28 7.18 2fq8A58 PHE 7 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 2fq8A58 PHE 7 HZ 0.03 0.02 -0.00 -0.04 7.32 7.33 2fq8A58 TYR 8 H -0.00 0.62 -0.37 -0.55 8.29 7.99 2fq8A58 TYR 8 HA -0.13 0.06 0.50 -0.75 4.56 4.23 2fq8A58 TYR 8 HB2 -0.11 0.09 0.06 -0.04 3.06 3.07 2fq8A58 TYR 8 HB3 -0.08 0.06 0.00 -0.04 2.98 2.91 2fq8A58 TYR 8 HD2 0.00 -0.00 -0.06 -0.04 7.15 7.05 2fq8A58 TYR 8 HE2 0.03 0.01 -0.02 -0.04 6.85 6.82 2fq8A58 ASP 9 H -0.04 0.42 -0.17 -0.55 8.40 8.06 2fq8A58 ASP 9 HA -0.04 0.05 0.49 -0.75 4.63 4.38 2fq8A58 ASP 9 HB2 -0.05 0.16 0.24 -0.04 2.71 3.01 2fq8A58 ASP 9 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.63 2fq8A58 LYS 10 H -0.18 0.39 -0.21 -0.55 8.42 7.87 2fq8A58 LYS 10 HA -0.13 0.05 0.43 -0.75 4.32 3.92 2fq8A58 LYS 10 HB2 -0.30 0.06 0.19 -0.04 1.87 1.78 2fq8A58 LYS 10 HB3 -0.21 -0.02 0.04 -0.04 1.79 1.56 2fq8A58 LYS 10 HG2 -0.07 -0.03 0.03 -0.04 1.46 1.34 2fq8A58 LYS 10 HG3 -0.03 0.02 0.02 -0.04 1.46 1.43 2fq8A58 LYS 10 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2fq8A58 LYS 10 HD3 -0.05 -0.01 0.04 -0.04 1.68 1.62 2fq8A58 LYS 10 HE2 -0.04 0.00 -0.01 -0.04 2.99 2.90 2fq8A58 LYS 10 HE3 -0.02 0.00 0.00 -0.04 2.99 2.94 2fq8A58 VAL 11 H -0.42 0.29 -0.50 -0.55 8.24 7.06 2fq8A58 VAL 11 HA -0.34 0.05 0.54 -0.75 4.13 3.62 2fq8A58 VAL 11 HB -0.73 0.35 0.28 -0.04 2.12 1.98 2fq8A58 VAL 11 HG13 -0.45 0.04 -0.01 -0.04 0.97 0.51 2fq8A58 VAL 11 HG23 -0.34 -0.02 0.05 -0.04 0.95 0.60 2fq8A58 ALA 12 H -0.20 0.57 -0.07 -0.55 8.40 8.16 2fq8A58 ALA 12 HA -0.07 0.02 0.42 -0.75 4.34 3.96 2fq8A58 ALA 12 HB3 -0.05 0.03 0.12 -0.04 1.41 1.48 2fq8A58 GLU 13 H -0.13 0.31 -0.56 -0.55 8.60 7.67 2fq8A58 GLU 13 HA -0.10 0.05 0.46 -0.75 4.29 3.95 2fq8A58 GLU 13 HB2 -0.11 0.12 0.18 -0.04 2.09 2.24 2fq8A58 GLU 13 HB3 -0.08 -0.05 0.03 -0.04 1.99 1.85 2fq8A58 GLU 13 HG2 -0.07 0.01 0.06 -0.04 2.34 2.30 2fq8A58 GLU 13 HG3 -0.07 -0.07 -0.06 -0.04 2.34 2.10 2fq8A58 LYS 14 H -0.15 0.40 -0.19 -0.55 8.42 7.94 2fq8A58 LYS 14 HA -0.12 0.04 0.48 -0.75 4.32 3.97 2fq8A58 LYS 14 HB2 -0.11 0.04 0.17 -0.04 1.87 1.93 2fq8A58 LYS 14 HB3 -0.13 0.12 0.23 -0.04 1.79 1.97 2fq8A58 LYS 14 HG2 -0.09 -0.04 -0.10 -0.04 1.46 1.19 2fq8A58 LYS 14 HG3 -0.07 -0.02 0.05 -0.04 1.46 1.39 2fq8A58 LYS 14 HD2 -0.07 0.00 0.03 -0.04 1.69 1.62 2fq8A58 LYS 14 HD3 -0.05 0.01 -0.06 -0.04 1.68 1.54 2fq8A58 LYS 14 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2fq8A58 LYS 14 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2fq8A58 LEU 15 H -0.14 0.49 -0.16 -0.55 8.37 8.01 2fq8A58 LEU 15 HA -0.23 0.01 0.43 -0.75 4.35 3.81 2fq8A58 LEU 15 HB2 0.01 0.08 0.10 -0.04 1.64 1.79 2fq8A58 LEU 15 HB3 0.46 -0.04 0.04 -0.04 1.64 2.07 2fq8A58 LEU 15 HG -0.05 0.04 0.09 -0.04 1.64 1.69 2fq8A58 LEU 15 HD13 -0.00 -0.01 -0.09 -0.04 0.93 0.79 2fq8A58 LEU 15 HD23 0.15 -0.01 0.00 -0.04 0.89 0.99 2fq8A58 LYS 16 H -0.26 0.25 -0.57 -0.55 8.42 7.29 2fq8A58 LYS 16 HA -0.40 -0.01 0.37 -0.75 4.32 3.53 2fq8A58 LYS 16 HB2 -0.11 0.11 0.17 -0.04 1.87 2.00 2fq8A58 LYS 16 HB3 -0.15 0.13 0.23 -0.04 1.79 1.96 2fq8A58 LYS 16 HG2 -0.11 0.01 -0.21 -0.04 1.46 1.11 2fq8A58 LYS 16 HG3 -0.08 -0.04 0.03 -0.04 1.46 1.34 2fq8A58 LYS 16 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 2fq8A58 LYS 16 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 2fq8A58 LYS 16 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2fq8A58 LYS 16 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 2fq8A58 GLU 17 H -0.25 0.36 -0.25 -0.55 8.60 7.92 2fq8A58 GLU 17 HA -0.14 0.03 0.41 -0.75 4.29 3.84 2fq8A58 GLU 17 HB2 -0.12 0.06 0.15 -0.04 2.09 2.14 2fq8A58 GLU 17 HB3 -0.14 0.00 0.17 -0.04 1.99 1.99 2fq8A58 GLU 17 HG2 -0.08 -0.01 -0.07 -0.04 2.34 2.14 2fq8A58 GLU 17 HG3 -0.08 -0.00 0.04 -0.04 2.34 2.26 2fq8A58 ALA 18 H -0.26 0.47 -0.03 -0.55 8.40 8.03 2fq8A58 ALA 18 HA -0.09 -0.05 0.32 -0.75 4.34 3.77 2fq8A58 ALA 18 HB3 -0.13 0.00 0.13 -0.04 1.41 1.37 2fq8A58 PHE 19 H -1.06 0.37 -0.17 -0.55 8.34 6.92 2fq8A58 PHE 19 HA -0.01 0.17 0.69 -0.75 4.62 4.71 2fq8A58 PHE 19 HB2 -0.01 -0.04 0.06 -0.04 3.15 3.11 2fq8A58 PHE 19 HB3 -0.01 -0.06 -0.04 -0.04 3.06 2.91 2fq8A58 PHE 19 HD2 -0.02 -0.07 0.03 -0.04 7.28 7.18 2fq8A58 PHE 19 HE2 -0.03 -0.10 -0.01 -0.04 7.38 7.20 2fq8A58 PHE 19 HZ -0.03 -0.11 -0.12 -0.04 7.32 7.01