============================================================================= 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 -2.603 12.210 2.772 -99.200 -91.000 TRP6 2 1.020 -2.624 10.335 4.253 -99.200 -91.000 PHE 6 1.000 -5.301 4.934 3.662 -99.200 -91.000 TYR 7 0.840 -6.076 3.914 -4.092 -99.200 -91.000 PHE 18 1.000 -4.523 -10.321 0.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A49 ASP 2 H 0.15 0.18 0.14 -0.55 8.40 8.32 2fq8A49 ASP 2 HA 0.00 0.00 0.26 -0.75 4.63 4.14 2fq8A49 ASP 2 HB2 0.06 0.06 0.09 -0.04 2.71 2.88 2fq8A49 ASP 2 HB3 0.11 -0.01 0.07 -0.04 2.70 2.82 2fq8A49 TRP 3 H 0.36 0.19 0.13 -0.55 7.97 8.09 2fq8A49 TRP 3 HA 0.04 0.12 0.39 -0.75 4.62 4.42 2fq8A49 TRP 3 HB2 0.03 0.08 0.12 -0.04 3.23 3.42 2fq8A49 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.39 2fq8A49 TRP 3 HD1 0.02 -0.06 0.02 -0.04 7.22 7.16 2fq8A49 TRP 3 HE1 0.00 0.04 -0.05 -0.04 10.20 10.15 2fq8A49 TRP 3 HE3 0.05 0.02 0.02 -0.04 7.59 7.64 2fq8A49 TRP 3 HZ2 -0.12 0.04 -0.03 -0.04 7.44 7.29 2fq8A49 TRP 3 HZ3 0.04 0.05 -0.00 -0.04 7.13 7.18 2fq8A49 TRP 3 HH2 -0.27 0.05 -0.00 -0.04 7.19 6.93 2fq8A49 LEU 4 H -0.40 0.07 -0.60 -0.55 8.37 6.89 2fq8A49 LEU 4 HA -1.57 0.11 0.51 -0.75 4.35 2.65 2fq8A49 LEU 4 HB2 -0.18 -0.01 0.09 -0.04 1.64 1.49 2fq8A49 LEU 4 HB3 -0.21 0.08 -0.03 -0.04 1.64 1.44 2fq8A49 LEU 4 HG -0.34 -0.01 -0.01 -0.04 1.64 1.24 2fq8A49 LEU 4 HD13 0.37 0.01 0.00 -0.04 0.93 1.27 2fq8A49 LEU 4 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 2fq8A49 LYS 5 H -0.20 0.13 -0.07 -0.55 8.42 7.73 2fq8A49 LYS 5 HA -0.12 0.04 0.35 -0.75 4.32 3.83 2fq8A49 LYS 5 HB2 -0.08 -0.02 0.15 -0.04 1.87 1.88 2fq8A49 LYS 5 HB3 -0.06 0.16 0.14 -0.04 1.79 1.98 2fq8A49 LYS 5 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.35 2fq8A49 LYS 5 HG3 -0.01 0.00 0.08 -0.04 1.46 1.49 2fq8A49 LYS 5 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 2fq8A49 LYS 5 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.61 2fq8A49 LYS 5 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2fq8A49 LYS 5 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2fq8A49 ALA 6 H -0.23 0.20 -1.06 -0.55 8.40 6.76 2fq8A49 ALA 6 HA -0.05 0.01 0.40 -0.75 4.34 3.95 2fq8A49 ALA 6 HB3 -0.02 -0.04 0.16 -0.04 1.41 1.47 2fq8A49 PHE 7 H -0.60 0.47 0.22 -0.55 8.34 7.88 2fq8A49 PHE 7 HA -0.16 0.00 0.38 -0.75 4.62 4.09 2fq8A49 PHE 7 HB2 -0.78 -0.01 0.14 -0.04 3.15 2.45 2fq8A49 PHE 7 HB3 -0.88 0.01 0.21 -0.04 3.06 2.36 2fq8A49 PHE 7 HD2 -0.06 -0.01 -0.02 -0.04 7.28 7.15 2fq8A49 PHE 7 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 2fq8A49 PHE 7 HZ 0.04 0.01 -0.00 -0.04 7.32 7.33 2fq8A49 TYR 8 H -0.11 0.47 -0.77 -0.55 8.29 7.32 2fq8A49 TYR 8 HA -0.45 0.03 0.44 -0.75 4.56 3.83 2fq8A49 TYR 8 HB2 -0.19 0.04 0.04 -0.04 3.06 2.92 2fq8A49 TYR 8 HB3 -0.16 0.14 0.23 -0.04 2.98 3.14 2fq8A49 TYR 8 HD2 -0.15 0.01 0.00 -0.04 7.15 6.97 2fq8A49 TYR 8 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.74 2fq8A49 ASP 9 H -0.04 0.58 0.14 -0.55 8.40 8.54 2fq8A49 ASP 9 HA -0.18 0.01 0.41 -0.75 4.63 4.12 2fq8A49 ASP 9 HB2 -0.06 0.06 0.17 -0.04 2.71 2.84 2fq8A49 ASP 9 HB3 -0.06 -0.02 0.09 -0.04 2.70 2.67 2fq8A49 LYS 10 H -0.13 0.54 -0.25 -0.55 8.42 8.02 2fq8A49 LYS 10 HA -0.08 0.03 0.41 -0.75 4.32 3.92 2fq8A49 LYS 10 HB2 -0.06 0.07 0.06 -0.04 1.87 1.90 2fq8A49 LYS 10 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2fq8A49 LYS 10 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.39 2fq8A49 LYS 10 HG3 -0.03 0.09 0.06 -0.04 1.46 1.54 2fq8A49 LYS 10 HD2 0.06 -0.04 -0.04 -0.04 1.69 1.63 2fq8A49 LYS 10 HD3 0.09 -0.01 -0.17 -0.04 1.68 1.55 2fq8A49 LYS 10 HE2 0.12 0.01 -0.03 -0.04 2.99 3.05 2fq8A49 LYS 10 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 2fq8A49 VAL 11 H -0.38 0.32 -0.59 -0.55 8.24 7.05 2fq8A49 VAL 11 HA -0.28 0.01 0.50 -0.75 4.13 3.60 2fq8A49 VAL 11 HB -0.67 0.23 0.50 -0.04 2.12 2.14 2fq8A49 VAL 11 HG13 -0.35 -0.05 -0.04 -0.04 0.97 0.50 2fq8A49 VAL 11 HG23 -1.13 -0.02 0.08 -0.04 0.95 -0.17 2fq8A49 ALA 12 H -0.31 0.54 -0.00 -0.55 8.40 8.08 2fq8A49 ALA 12 HA -0.14 0.01 0.46 -0.75 4.34 3.92 2fq8A49 ALA 12 HB3 -0.20 0.03 0.10 -0.04 1.41 1.30 2fq8A49 GLU 13 H -0.15 0.31 -0.54 -0.55 8.60 7.67 2fq8A49 GLU 13 HA -0.09 0.02 0.41 -0.75 4.29 3.87 2fq8A49 GLU 13 HB2 -0.09 0.15 0.22 -0.04 2.09 2.33 2fq8A49 GLU 13 HB3 -0.07 0.08 0.05 -0.04 1.99 2.01 2fq8A49 GLU 13 HG2 -0.06 -0.02 0.08 -0.04 2.34 2.30 2fq8A49 GLU 13 HG3 -0.05 -0.03 0.00 -0.04 2.34 2.23 2fq8A49 LYS 14 H -0.12 0.39 -0.48 -0.55 8.42 7.65 2fq8A49 LYS 14 HA -0.10 0.03 0.56 -0.75 4.32 4.05 2fq8A49 LYS 14 HB2 -0.06 0.08 0.18 -0.04 1.87 2.03 2fq8A49 LYS 14 HB3 -0.08 0.16 0.23 -0.04 1.79 2.06 2fq8A49 LYS 14 HG2 -0.06 -0.06 -0.06 -0.04 1.46 1.24 2fq8A49 LYS 14 HG3 -0.03 -0.03 0.08 -0.04 1.46 1.44 2fq8A49 LYS 14 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 2fq8A49 LYS 14 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 2fq8A49 LYS 14 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 2fq8A49 LYS 14 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 2fq8A49 LEU 15 H -0.13 0.41 -0.03 -0.55 8.37 8.07 2fq8A49 LEU 15 HA -0.20 -0.01 0.35 -0.75 4.35 3.74 2fq8A49 LEU 15 HB2 -0.03 0.05 0.22 -0.04 1.64 1.84 2fq8A49 LEU 15 HB3 0.25 0.02 -0.02 -0.04 1.64 1.84 2fq8A49 LEU 15 HG 0.20 -0.02 0.05 -0.04 1.64 1.83 2fq8A49 LEU 15 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.89 2fq8A49 LEU 15 HD23 0.23 -0.00 0.00 -0.04 0.89 1.08 2fq8A49 LYS 16 H -0.23 0.36 -0.51 -0.55 8.42 7.49 2fq8A49 LYS 16 HA -0.29 -0.02 0.31 -0.75 4.32 3.56 2fq8A49 LYS 16 HB2 -0.13 0.14 0.16 -0.04 1.87 2.00 2fq8A49 LYS 16 HB3 -0.14 0.06 0.02 -0.04 1.79 1.69 2fq8A49 LYS 16 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 2fq8A49 LYS 16 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.34 2fq8A49 LYS 16 HD2 -0.06 -0.00 -0.05 -0.04 1.69 1.54 2fq8A49 LYS 16 HD3 -0.05 0.03 -0.03 -0.04 1.68 1.59 2fq8A49 LYS 16 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2fq8A49 LYS 16 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2fq8A49 GLU 17 H -0.26 0.28 -0.28 -0.55 8.60 7.80 2fq8A49 GLU 17 HA -0.15 0.02 0.43 -0.75 4.29 3.84 2fq8A49 GLU 17 HB2 -0.11 0.01 0.15 -0.04 2.09 2.10 2fq8A49 GLU 17 HB3 -0.14 -0.00 0.29 -0.04 1.99 2.09 2fq8A49 GLU 17 HG2 -0.09 0.06 -0.21 -0.04 2.34 2.06 2fq8A49 GLU 17 HG3 -0.06 -0.05 0.01 -0.04 2.34 2.20 2fq8A49 ALA 18 H -0.23 0.44 0.10 -0.55 8.40 8.16 2fq8A49 ALA 18 HA -0.08 -0.08 0.33 -0.75 4.34 3.75 2fq8A49 ALA 18 HB3 -0.16 0.01 0.06 -0.04 1.41 1.28 2fq8A49 PHE 19 H -1.13 0.38 -0.40 -0.55 8.34 6.64 2fq8A49 PHE 19 HA -0.01 0.16 0.82 -0.75 4.62 4.83 2fq8A49 PHE 19 HB2 -0.01 -0.06 0.06 -0.04 3.15 3.11 2fq8A49 PHE 19 HB3 -0.01 -0.06 -0.08 -0.04 3.06 2.87 2fq8A49 PHE 19 HD2 -0.01 -0.07 0.01 -0.04 7.28 7.16 2fq8A49 PHE 19 HE2 -0.03 -0.12 -0.02 -0.04 7.38 7.17 2fq8A49 PHE 19 HZ -0.04 -0.14 -0.20 -0.04 7.32 6.90