============================================================================= 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 -3.628 12.870 1.128 -99.200 -91.000 TRP6 2 1.020 -3.850 11.465 3.047 -99.200 -91.000 PHE 6 1.000 -4.038 6.268 5.617 -99.200 -91.000 TYR 7 0.840 -7.565 4.108 -1.093 -99.200 -91.000 PHE 18 1.000 -4.725 -8.578 -0.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A16 ASP 2 H 0.15 0.21 0.14 -0.55 8.40 8.35 2fq8A16 ASP 2 HA 0.01 -0.00 0.23 -0.75 4.63 4.12 2fq8A16 ASP 2 HB2 0.10 0.01 0.01 -0.04 2.71 2.79 2fq8A16 ASP 2 HB3 0.04 0.05 0.02 -0.04 2.70 2.77 2fq8A16 TRP 3 H 0.36 0.19 0.12 -0.55 7.97 8.09 2fq8A16 TRP 3 HA 0.04 0.12 0.39 -0.75 4.62 4.42 2fq8A16 TRP 3 HB2 0.01 0.08 0.11 -0.04 3.23 3.39 2fq8A16 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.39 2fq8A16 TRP 3 HD1 0.03 -0.02 0.05 -0.04 7.22 7.23 2fq8A16 TRP 3 HE1 0.04 0.04 -0.03 -0.04 10.20 10.22 2fq8A16 TRP 3 HE3 -0.02 0.03 0.01 -0.04 7.59 7.56 2fq8A16 TRP 3 HZ2 0.04 0.04 -0.02 -0.04 7.44 7.47 2fq8A16 TRP 3 HZ3 -0.33 0.05 0.02 -0.04 7.13 6.82 2fq8A16 TRP 3 HH2 -0.15 0.05 0.00 -0.04 7.19 7.05 2fq8A16 LEU 4 H -0.56 0.10 -0.45 -0.55 8.37 6.92 2fq8A16 LEU 4 HA -1.96 0.10 0.53 -0.75 4.35 2.27 2fq8A16 LEU 4 HB2 -0.16 -0.01 0.11 -0.04 1.64 1.54 2fq8A16 LEU 4 HB3 -0.14 0.08 0.01 -0.04 1.64 1.55 2fq8A16 LEU 4 HG -0.06 -0.00 0.02 -0.04 1.64 1.56 2fq8A16 LEU 4 HD13 0.41 0.02 0.01 -0.04 0.93 1.33 2fq8A16 LEU 4 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2fq8A16 LYS 5 H -0.19 0.11 -0.08 -0.55 8.42 7.71 2fq8A16 LYS 5 HA -0.05 0.04 0.30 -0.75 4.32 3.86 2fq8A16 LYS 5 HB2 -0.06 -0.07 0.15 -0.04 1.87 1.85 2fq8A16 LYS 5 HB3 -0.05 0.09 -0.04 -0.04 1.79 1.75 2fq8A16 LYS 5 HG2 -0.06 0.02 0.06 -0.04 1.46 1.44 2fq8A16 LYS 5 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.39 2fq8A16 LYS 5 HD2 -0.04 0.02 0.00 -0.04 1.69 1.64 2fq8A16 LYS 5 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 2fq8A16 LYS 5 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.88 2fq8A16 LYS 5 HE3 -0.03 -0.00 -0.05 -0.04 2.99 2.87 2fq8A16 ALA 6 H -0.25 0.14 -1.10 -0.55 8.40 6.64 2fq8A16 ALA 6 HA -0.04 0.03 0.37 -0.75 4.34 3.94 2fq8A16 ALA 6 HB3 -0.03 -0.00 0.17 -0.04 1.41 1.50 2fq8A16 PHE 7 H -0.54 0.48 0.21 -0.55 8.34 7.93 2fq8A16 PHE 7 HA -0.13 0.04 0.56 -0.75 4.62 4.34 2fq8A16 PHE 7 HB2 -0.71 0.04 0.19 -0.04 3.15 2.63 2fq8A16 PHE 7 HB3 -0.70 -0.00 0.19 -0.04 3.06 2.51 2fq8A16 PHE 7 HD2 -0.02 -0.01 0.06 -0.04 7.28 7.27 2fq8A16 PHE 7 HE2 0.02 0.01 -0.00 -0.04 7.38 7.37 2fq8A16 PHE 7 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 2fq8A16 TYR 8 H -0.17 0.72 -0.01 -0.55 8.29 8.28 2fq8A16 TYR 8 HA -0.29 0.00 0.35 -0.75 4.56 3.87 2fq8A16 TYR 8 HB2 -0.21 0.14 0.02 -0.04 3.06 2.97 2fq8A16 TYR 8 HB3 -0.14 0.04 -0.06 -0.04 2.98 2.78 2fq8A16 TYR 8 HD2 -0.13 -0.04 0.02 -0.04 7.15 6.96 2fq8A16 TYR 8 HE2 -0.05 0.00 -0.01 -0.04 6.85 6.75 2fq8A16 ASP 9 H -0.03 0.24 -0.94 -0.55 8.40 7.12 2fq8A16 ASP 9 HA -0.01 0.05 0.58 -0.75 4.63 4.50 2fq8A16 ASP 9 HB2 -0.02 0.32 0.30 -0.04 2.71 3.27 2fq8A16 ASP 9 HB3 -0.01 -0.05 0.03 -0.04 2.70 2.63 2fq8A16 LYS 10 H -0.01 0.44 0.11 -0.55 8.42 8.41 2fq8A16 LYS 10 HA -0.00 0.04 0.45 -0.75 4.32 4.06 2fq8A16 LYS 10 HB2 0.11 0.10 0.28 -0.04 1.87 2.32 2fq8A16 LYS 10 HB3 0.07 0.00 0.03 -0.04 1.79 1.86 2fq8A16 LYS 10 HG2 0.04 -0.01 0.09 -0.04 1.46 1.54 2fq8A16 LYS 10 HG3 0.09 0.00 0.07 -0.04 1.46 1.58 2fq8A16 LYS 10 HD2 0.04 -0.02 0.06 -0.04 1.69 1.73 2fq8A16 LYS 10 HD3 0.04 0.00 0.04 -0.04 1.68 1.72 2fq8A16 LYS 10 HE2 0.07 -0.00 0.02 -0.04 2.99 3.04 2fq8A16 LYS 10 HE3 0.15 0.00 0.03 -0.04 2.99 3.13 2fq8A16 VAL 11 H -0.17 0.46 -0.30 -0.55 8.24 7.68 2fq8A16 VAL 11 HA -0.13 0.07 0.50 -0.75 4.13 3.82 2fq8A16 VAL 11 HB -0.21 -0.01 0.01 -0.04 2.12 1.86 2fq8A16 VAL 11 HG13 -0.73 -0.02 -0.01 -0.04 0.97 0.17 2fq8A16 VAL 11 HG23 -0.18 -0.02 -0.02 -0.04 0.95 0.69 2fq8A16 ALA 12 H -0.03 0.42 -0.20 -0.55 8.40 8.04 2fq8A16 ALA 12 HA 0.01 0.00 0.39 -0.75 4.34 3.98 2fq8A16 ALA 12 HB3 0.01 0.07 0.18 -0.04 1.41 1.63 2fq8A16 GLU 13 H -0.05 0.34 -0.67 -0.55 8.60 7.68 2fq8A16 GLU 13 HA -0.05 0.05 0.47 -0.75 4.29 3.99 2fq8A16 GLU 13 HB2 -0.03 0.01 0.11 -0.04 2.09 2.14 2fq8A16 GLU 13 HB3 -0.04 0.21 0.20 -0.04 1.99 2.33 2fq8A16 GLU 13 HG2 -0.05 -0.05 -0.11 -0.04 2.34 2.08 2fq8A16 GLU 13 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.25 2fq8A16 LYS 14 H -0.08 0.41 -0.07 -0.55 8.42 8.13 2fq8A16 LYS 14 HA -0.10 0.02 0.45 -0.75 4.32 3.93 2fq8A16 LYS 14 HB2 -0.06 -0.01 0.16 -0.04 1.87 1.92 2fq8A16 LYS 14 HB3 -0.08 0.14 0.23 -0.04 1.79 2.04 2fq8A16 LYS 14 HG2 -0.09 0.02 -0.21 -0.04 1.46 1.14 2fq8A16 LYS 14 HG3 -0.08 -0.05 0.11 -0.04 1.46 1.40 2fq8A16 LYS 14 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 2fq8A16 LYS 14 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 2fq8A16 LYS 14 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.91 2fq8A16 LYS 14 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.89 2fq8A16 LEU 15 H -0.16 0.34 -0.54 -0.55 8.37 7.46 2fq8A16 LEU 15 HA -0.40 0.01 0.46 -0.75 4.35 3.67 2fq8A16 LEU 15 HB2 -0.08 0.05 0.17 -0.04 1.64 1.73 2fq8A16 LEU 15 HB3 0.04 -0.01 -0.03 -0.04 1.64 1.61 2fq8A16 LEU 15 HG -0.03 -0.02 -0.01 -0.04 1.64 1.53 2fq8A16 LEU 15 HD13 -0.01 -0.02 -0.18 -0.04 0.93 0.68 2fq8A16 LEU 15 HD23 0.25 -0.01 -0.02 -0.04 0.89 1.07 2fq8A16 LYS 16 H -0.32 0.35 -0.30 -0.55 8.42 7.60 2fq8A16 LYS 16 HA -0.32 -0.01 0.38 -0.75 4.32 3.61 2fq8A16 LYS 16 HB2 -0.06 0.05 0.20 -0.04 1.87 2.02 2fq8A16 LYS 16 HB3 -0.12 0.15 0.22 -0.04 1.79 2.00 2fq8A16 LYS 16 HG2 -0.02 -0.00 -0.11 -0.04 1.46 1.28 2fq8A16 LYS 16 HG3 0.07 -0.02 0.07 -0.04 1.46 1.53 2fq8A16 LYS 16 HD2 0.04 -0.03 0.02 -0.04 1.69 1.67 2fq8A16 LYS 16 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 2fq8A16 LYS 16 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 2fq8A16 LYS 16 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 2fq8A16 GLU 17 H -0.26 0.28 -0.27 -0.55 8.60 7.80 2fq8A16 GLU 17 HA -0.10 0.05 0.40 -0.75 4.29 3.89 2fq8A16 GLU 17 HB2 -0.09 -0.04 0.08 -0.04 2.09 2.01 2fq8A16 GLU 17 HB3 -0.14 0.04 0.18 -0.04 1.99 2.03 2fq8A16 GLU 17 HG2 -0.07 0.08 -0.29 -0.04 2.34 2.02 2fq8A16 GLU 17 HG3 -0.05 -0.05 -0.01 -0.04 2.34 2.18 2fq8A16 ALA 18 H -0.26 0.42 -0.03 -0.55 8.40 7.99 2fq8A16 ALA 18 HA -0.07 -0.07 0.33 -0.75 4.34 3.77 2fq8A16 ALA 18 HB3 -0.18 -0.02 0.12 -0.04 1.41 1.29 2fq8A16 PHE 19 H -0.72 0.42 -0.36 -0.55 8.34 7.13 2fq8A16 PHE 19 HA -0.01 -0.08 0.14 -0.75 4.62 3.92 2fq8A16 PHE 19 HB2 -0.01 0.21 0.03 -0.04 3.15 3.34 2fq8A16 PHE 19 HB3 -0.01 -0.12 0.07 -0.04 3.06 2.97 2fq8A16 PHE 19 HD2 -0.01 -0.08 0.03 -0.04 7.28 7.19 2fq8A16 PHE 19 HE2 -0.01 -0.11 -0.07 -0.04 7.38 7.15 2fq8A16 PHE 19 HZ -0.01 -0.12 -0.11 -0.04 7.32 7.04