============================================================================= 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 -3.312 12.819 1.722 -99.200 -91.000 TRP6 2 1.020 -3.694 11.245 3.478 -99.200 -91.000 PHE 6 1.000 -5.216 5.543 4.693 -99.200 -91.000 TYR 7 0.840 -7.329 3.644 -2.220 -99.200 -91.000 PHE 18 1.000 -5.694 -9.346 0.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A8 ASP 2 H 0.14 0.21 0.14 -0.55 8.40 8.34 2fq8A8 ASP 2 HA 0.01 -0.01 0.23 -0.75 4.63 4.10 2fq8A8 ASP 2 HB2 0.05 0.06 0.07 -0.04 2.71 2.84 2fq8A8 ASP 2 HB3 0.10 0.00 0.06 -0.04 2.70 2.82 2fq8A8 TRP 3 H 0.36 0.19 0.12 -0.55 7.97 8.10 2fq8A8 TRP 3 HA 0.05 0.12 0.40 -0.75 4.62 4.44 2fq8A8 TRP 3 HB2 0.03 0.08 0.11 -0.04 3.23 3.40 2fq8A8 TRP 3 HB3 0.03 0.01 0.17 -0.04 3.23 3.39 2fq8A8 TRP 3 HD1 0.04 -0.03 0.06 -0.04 7.22 7.25 2fq8A8 TRP 3 HE1 0.06 0.04 -0.02 -0.04 10.20 10.24 2fq8A8 TRP 3 HE3 0.02 0.02 -0.00 -0.04 7.59 7.58 2fq8A8 TRP 3 HZ2 0.08 0.04 -0.02 -0.04 7.44 7.50 2fq8A8 TRP 3 HZ3 -0.16 0.05 0.00 -0.04 7.13 6.98 2fq8A8 TRP 3 HH2 -0.17 0.05 -0.00 -0.04 7.19 7.03 2fq8A8 LEU 4 H -0.57 0.11 -0.37 -0.55 8.37 6.99 2fq8A8 LEU 4 HA -1.89 0.12 0.52 -0.75 4.35 2.35 2fq8A8 LEU 4 HB2 -0.17 -0.02 0.11 -0.04 1.64 1.53 2fq8A8 LEU 4 HB3 -0.17 0.08 0.01 -0.04 1.64 1.52 2fq8A8 LEU 4 HG -0.07 0.00 0.02 -0.04 1.64 1.55 2fq8A8 LEU 4 HD13 0.43 0.02 0.01 -0.04 0.93 1.35 2fq8A8 LEU 4 HD23 0.06 0.01 -0.01 -0.04 0.89 0.91 2fq8A8 LYS 5 H -0.21 0.10 -0.10 -0.55 8.42 7.66 2fq8A8 LYS 5 HA -0.10 0.05 0.33 -0.75 4.32 3.85 2fq8A8 LYS 5 HB2 -0.08 -0.06 0.15 -0.04 1.87 1.84 2fq8A8 LYS 5 HB3 -0.07 0.12 0.02 -0.04 1.79 1.82 2fq8A8 LYS 5 HG2 -0.06 0.02 0.03 -0.04 1.46 1.42 2fq8A8 LYS 5 HG3 -0.07 0.01 0.06 -0.04 1.46 1.41 2fq8A8 LYS 5 HD2 -0.16 -0.01 0.04 -0.04 1.69 1.52 2fq8A8 LYS 5 HD3 -0.10 -0.03 0.04 -0.04 1.68 1.54 2fq8A8 LYS 5 HE2 -0.09 0.01 0.01 -0.04 2.99 2.87 2fq8A8 LYS 5 HE3 -0.10 0.02 0.01 -0.04 2.99 2.88 2fq8A8 ALA 6 H -0.25 0.13 -1.15 -0.55 8.40 6.58 2fq8A8 ALA 6 HA -0.04 0.01 0.42 -0.75 4.34 3.98 2fq8A8 ALA 6 HB3 -0.02 -0.00 0.18 -0.04 1.41 1.53 2fq8A8 PHE 7 H -0.53 0.46 0.21 -0.55 8.34 7.92 2fq8A8 PHE 7 HA -0.14 0.01 0.46 -0.75 4.62 4.20 2fq8A8 PHE 7 HB2 -0.74 0.00 0.17 -0.04 3.15 2.54 2fq8A8 PHE 7 HB3 -0.67 0.03 0.17 -0.04 3.06 2.55 2fq8A8 PHE 7 HD2 -0.06 -0.02 0.08 -0.04 7.28 7.24 2fq8A8 PHE 7 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.33 2fq8A8 PHE 7 HZ -0.02 0.02 -0.00 -0.04 7.32 7.28 2fq8A8 TYR 8 H -0.10 0.50 -0.44 -0.55 8.29 7.69 2fq8A8 TYR 8 HA -0.38 0.06 0.50 -0.75 4.56 3.99 2fq8A8 TYR 8 HB2 -0.23 0.06 0.05 -0.04 3.06 2.90 2fq8A8 TYR 8 HB3 -0.15 0.06 -0.01 -0.04 2.98 2.83 2fq8A8 TYR 8 HD2 -0.16 -0.02 -0.02 -0.04 7.15 6.91 2fq8A8 TYR 8 HE2 -0.09 0.00 -0.02 -0.04 6.85 6.71 2fq8A8 ASP 9 H -0.01 0.43 -0.15 -0.55 8.40 8.12 2fq8A8 ASP 9 HA 0.01 0.05 0.50 -0.75 4.63 4.44 2fq8A8 ASP 9 HB2 -0.01 0.20 0.24 -0.04 2.71 3.10 2fq8A8 ASP 9 HB3 0.00 0.02 0.22 -0.04 2.70 2.90 2fq8A8 LYS 10 H 0.02 0.55 0.04 -0.55 8.42 8.47 2fq8A8 LYS 10 HA 0.02 0.04 0.41 -0.75 4.32 4.03 2fq8A8 LYS 10 HB2 0.14 0.07 0.06 -0.04 1.87 2.11 2fq8A8 LYS 10 HB3 0.07 -0.01 0.09 -0.04 1.79 1.90 2fq8A8 LYS 10 HG2 0.04 -0.04 0.06 -0.04 1.46 1.47 2fq8A8 LYS 10 HG3 0.06 0.38 0.18 -0.04 1.46 2.04 2fq8A8 LYS 10 HD2 0.07 -0.01 0.02 -0.04 1.69 1.72 2fq8A8 LYS 10 HD3 0.08 -0.03 -0.01 -0.04 1.68 1.68 2fq8A8 LYS 10 HE2 0.21 0.03 -0.03 -0.04 2.99 3.15 2fq8A8 LYS 10 HE3 0.14 -0.00 -0.00 -0.04 2.99 3.09 2fq8A8 VAL 11 H -0.10 0.20 -0.75 -0.55 8.24 7.04 2fq8A8 VAL 11 HA -0.09 0.02 0.47 -0.75 4.13 3.77 2fq8A8 VAL 11 HB -0.42 0.06 0.29 -0.04 2.12 2.01 2fq8A8 VAL 11 HG13 -0.34 -0.02 -0.07 -0.04 0.97 0.50 2fq8A8 VAL 11 HG23 -0.88 -0.06 0.05 -0.04 0.95 0.03 2fq8A8 ALA 12 H -0.04 0.51 -0.13 -0.55 8.40 8.19 2fq8A8 ALA 12 HA 0.00 0.02 0.47 -0.75 4.34 4.07 2fq8A8 ALA 12 HB3 0.03 0.06 0.14 -0.04 1.41 1.59 2fq8A8 GLU 13 H -0.03 0.31 -0.48 -0.55 8.60 7.86 2fq8A8 GLU 13 HA -0.05 0.06 0.46 -0.75 4.29 4.01 2fq8A8 GLU 13 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 2fq8A8 GLU 13 HB3 -0.01 0.12 0.22 -0.04 1.99 2.28 2fq8A8 GLU 13 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2fq8A8 GLU 13 HG3 -0.02 0.02 -0.37 -0.04 2.34 1.93 2fq8A8 LYS 14 H -0.04 0.41 -0.18 -0.55 8.42 8.05 2fq8A8 LYS 14 HA -0.06 0.07 0.55 -0.75 4.32 4.12 2fq8A8 LYS 14 HB2 -0.02 0.11 0.21 -0.04 1.87 2.13 2fq8A8 LYS 14 HB3 -0.02 -0.03 0.05 -0.04 1.79 1.75 2fq8A8 LYS 14 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 2fq8A8 LYS 14 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.40 2fq8A8 LYS 14 HD2 0.05 -0.08 -0.00 -0.04 1.69 1.62 2fq8A8 LYS 14 HD3 0.03 0.23 0.00 -0.04 1.68 1.91 2fq8A8 LYS 14 HE2 0.04 0.01 0.04 -0.04 2.99 3.03 2fq8A8 LYS 14 HE3 0.03 -0.02 0.02 -0.04 2.99 2.97 2fq8A8 LEU 15 H -0.08 0.45 -0.08 -0.55 8.37 8.12 2fq8A8 LEU 15 HA -0.13 0.01 0.43 -0.75 4.35 3.91 2fq8A8 LEU 15 HB2 0.00 0.16 0.21 -0.04 1.64 1.97 2fq8A8 LEU 15 HB3 0.19 0.01 -0.01 -0.04 1.64 1.79 2fq8A8 LEU 15 HG 0.21 -0.03 0.06 -0.04 1.64 1.85 2fq8A8 LEU 15 HD13 0.01 0.07 0.03 -0.04 0.93 1.00 2fq8A8 LEU 15 HD23 0.32 -0.01 0.01 -0.04 0.89 1.17 2fq8A8 LYS 16 H -0.22 0.22 -0.56 -0.55 8.42 7.30 2fq8A8 LYS 16 HA -0.46 0.03 0.37 -0.75 4.32 3.50 2fq8A8 LYS 16 HB2 -0.10 -0.06 0.11 -0.04 1.87 1.78 2fq8A8 LYS 16 HB3 -0.13 0.08 0.23 -0.04 1.79 1.93 2fq8A8 LYS 16 HG2 -0.10 0.02 -0.21 -0.04 1.46 1.13 2fq8A8 LYS 16 HG3 -0.11 0.01 -0.13 -0.04 1.46 1.19 2fq8A8 LYS 16 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 2fq8A8 LYS 16 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.54 2fq8A8 LYS 16 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 2fq8A8 LYS 16 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 2fq8A8 GLU 17 H -0.19 0.30 -0.19 -0.55 8.60 7.98 2fq8A8 GLU 17 HA -0.11 -0.02 0.33 -0.75 4.29 3.74 2fq8A8 GLU 17 HB2 -0.09 0.12 0.22 -0.04 2.09 2.30 2fq8A8 GLU 17 HB3 -0.09 0.01 0.10 -0.04 1.99 1.97 2fq8A8 GLU 17 HG2 -0.06 0.01 0.07 -0.04 2.34 2.32 2fq8A8 GLU 17 HG3 -0.05 -0.06 0.04 -0.04 2.34 2.23 2fq8A8 ALA 18 H -0.23 0.40 -0.26 -0.55 8.40 7.76 2fq8A8 ALA 18 HA -0.05 -0.09 0.32 -0.75 4.34 3.76 2fq8A8 ALA 18 HB3 -0.09 -0.01 0.12 -0.04 1.41 1.38 2fq8A8 PHE 19 H -1.02 0.34 -0.08 -0.55 8.34 7.03 2fq8A8 PHE 19 HA -0.00 0.17 0.68 -0.75 4.62 4.71 2fq8A8 PHE 19 HB2 -0.00 -0.04 0.07 -0.04 3.15 3.13 2fq8A8 PHE 19 HB3 -0.00 -0.05 -0.02 -0.04 3.06 2.94 2fq8A8 PHE 19 HD2 -0.00 -0.07 0.04 -0.04 7.28 7.21 2fq8A8 PHE 19 HE2 -0.01 -0.10 0.01 -0.04 7.38 7.25 2fq8A8 PHE 19 HZ -0.01 -0.11 -0.07 -0.04 7.32 7.09