============================================================================= 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 -3.326 12.265 2.249 -99.200 -91.000 TRP6 2 1.020 -2.946 10.689 4.005 -99.200 -91.000 PHE 6 1.000 -4.628 4.922 4.182 -99.200 -91.000 TYR 7 0.840 -5.697 2.505 -3.407 -99.200 -91.000 PHE 18 1.000 -5.346 -8.312 0.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A53 ASP 2 H 0.13 0.23 0.14 -0.55 8.40 8.35 2fq8A53 ASP 2 HA 0.01 -0.02 0.23 -0.75 4.63 4.10 2fq8A53 ASP 2 HB2 0.05 0.06 0.07 -0.04 2.71 2.85 2fq8A53 ASP 2 HB3 0.09 0.02 0.03 -0.04 2.70 2.80 2fq8A53 TRP 3 H 0.36 0.22 0.13 -0.55 7.97 8.14 2fq8A53 TRP 3 HA 0.05 0.13 0.42 -0.75 4.62 4.47 2fq8A53 TRP 3 HB2 0.04 0.08 0.11 -0.04 3.23 3.41 2fq8A53 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.40 2fq8A53 TRP 3 HD1 0.01 -0.03 0.06 -0.04 7.22 7.22 2fq8A53 TRP 3 HE1 -0.03 0.04 -0.02 -0.04 10.20 10.15 2fq8A53 TRP 3 HE3 0.07 0.02 -0.00 -0.04 7.59 7.64 2fq8A53 TRP 3 HZ2 -0.17 0.04 -0.02 -0.04 7.44 7.24 2fq8A53 TRP 3 HZ3 0.13 0.04 -0.00 -0.04 7.13 7.26 2fq8A53 TRP 3 HH2 -0.07 0.05 -0.00 -0.04 7.19 7.13 2fq8A53 LEU 4 H -0.45 0.12 -0.31 -0.55 8.37 7.19 2fq8A53 LEU 4 HA -1.71 0.12 0.58 -0.75 4.35 2.59 2fq8A53 LEU 4 HB2 -0.14 -0.01 0.11 -0.04 1.64 1.56 2fq8A53 LEU 4 HB3 -0.21 0.08 -0.02 -0.04 1.64 1.45 2fq8A53 LEU 4 HG -0.31 0.00 0.01 -0.04 1.64 1.30 2fq8A53 LEU 4 HD13 0.31 0.02 0.00 -0.04 0.93 1.22 2fq8A53 LEU 4 HD23 -0.19 0.01 -0.02 -0.04 0.89 0.65 2fq8A53 LYS 5 H -0.19 0.08 -0.14 -0.55 8.42 7.62 2fq8A53 LYS 5 HA -0.05 0.06 0.32 -0.75 4.32 3.90 2fq8A53 LYS 5 HB2 -0.05 -0.03 0.14 -0.04 1.87 1.89 2fq8A53 LYS 5 HB3 -0.04 0.17 0.11 -0.04 1.79 1.99 2fq8A53 LYS 5 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 2fq8A53 LYS 5 HG3 0.04 -0.01 0.10 -0.04 1.46 1.55 2fq8A53 LYS 5 HD2 0.00 0.02 0.03 -0.04 1.69 1.70 2fq8A53 LYS 5 HD3 -0.02 -0.03 0.05 -0.04 1.68 1.63 2fq8A53 LYS 5 HE2 0.01 -0.02 0.02 -0.04 2.99 2.95 2fq8A53 LYS 5 HE3 0.02 0.02 0.00 -0.04 2.99 2.98 2fq8A53 ALA 6 H -0.22 0.15 -1.09 -0.55 8.40 6.69 2fq8A53 ALA 6 HA -0.06 0.02 0.42 -0.75 4.34 3.96 2fq8A53 ALA 6 HB3 -0.07 -0.01 0.17 -0.04 1.41 1.46 2fq8A53 PHE 7 H -0.57 0.35 0.22 -0.55 8.34 7.78 2fq8A53 PHE 7 HA -0.22 -0.01 0.41 -0.75 4.62 4.04 2fq8A53 PHE 7 HB2 -1.13 -0.00 0.17 -0.04 3.15 2.14 2fq8A53 PHE 7 HB3 -0.73 0.03 0.22 -0.04 3.06 2.54 2fq8A53 PHE 7 HD2 -0.01 0.02 -0.13 -0.04 7.28 7.12 2fq8A53 PHE 7 HE2 0.06 0.01 -0.03 -0.04 7.38 7.39 2fq8A53 PHE 7 HZ 0.04 0.02 -0.01 -0.04 7.32 7.33 2fq8A53 TYR 8 H 0.02 0.54 -0.66 -0.55 8.29 7.65 2fq8A53 TYR 8 HA -0.12 0.02 0.43 -0.75 4.56 4.14 2fq8A53 TYR 8 HB2 -0.05 -0.02 0.03 -0.04 3.06 2.98 2fq8A53 TYR 8 HB3 -0.08 0.23 0.12 -0.04 2.98 3.22 2fq8A53 TYR 8 HD2 -0.00 0.01 0.00 -0.04 7.15 7.12 2fq8A53 TYR 8 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2fq8A53 ASP 9 H -0.06 0.45 -0.08 -0.55 8.40 8.16 2fq8A53 ASP 9 HA -0.18 0.05 0.51 -0.75 4.63 4.26 2fq8A53 ASP 9 HB2 -0.05 0.14 0.28 -0.04 2.71 3.03 2fq8A53 ASP 9 HB3 -0.08 -0.01 0.09 -0.04 2.70 2.67 2fq8A53 LYS 10 H -0.17 0.50 0.03 -0.55 8.42 8.24 2fq8A53 LYS 10 HA -0.13 0.03 0.36 -0.75 4.32 3.84 2fq8A53 LYS 10 HB2 -0.11 0.04 0.13 -0.04 1.87 1.88 2fq8A53 LYS 10 HB3 -0.26 0.06 0.05 -0.04 1.79 1.60 2fq8A53 LYS 10 HG2 -0.07 0.00 0.01 -0.04 1.46 1.35 2fq8A53 LYS 10 HG3 -0.10 -0.02 0.11 -0.04 1.46 1.41 2fq8A53 LYS 10 HD2 -0.03 0.00 0.03 -0.04 1.69 1.64 2fq8A53 LYS 10 HD3 -0.04 -0.01 0.03 -0.04 1.68 1.62 2fq8A53 LYS 10 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 2fq8A53 LYS 10 HE3 0.02 -0.00 0.00 -0.04 2.99 2.97 2fq8A53 VAL 11 H -0.38 0.27 -0.70 -0.55 8.24 6.88 2fq8A53 VAL 11 HA -0.32 -0.01 0.49 -0.75 4.13 3.53 2fq8A53 VAL 11 HB -0.43 0.16 0.28 -0.04 2.12 2.10 2fq8A53 VAL 11 HG13 -0.16 -0.04 -0.10 -0.04 0.97 0.63 2fq8A53 VAL 11 HG23 -0.99 0.01 0.06 -0.04 0.95 -0.02 2fq8A53 ALA 12 H -0.31 0.60 -0.04 -0.55 8.40 8.11 2fq8A53 ALA 12 HA -0.19 -0.04 0.33 -0.75 4.34 3.69 2fq8A53 ALA 12 HB3 -0.21 0.02 0.17 -0.04 1.41 1.35 2fq8A53 GLU 13 H -0.16 0.33 -0.64 -0.55 8.60 7.58 2fq8A53 GLU 13 HA -0.10 0.03 0.45 -0.75 4.29 3.91 2fq8A53 GLU 13 HB2 -0.12 0.23 0.16 -0.04 2.09 2.31 2fq8A53 GLU 13 HB3 -0.09 -0.04 0.02 -0.04 1.99 1.84 2fq8A53 GLU 13 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.23 2fq8A53 GLU 13 HG3 -0.09 0.02 -0.02 -0.04 2.34 2.21 2fq8A53 LYS 14 H -0.18 0.36 0.03 -0.55 8.42 8.08 2fq8A53 LYS 14 HA -0.15 0.02 0.49 -0.75 4.32 3.93 2fq8A53 LYS 14 HB2 -0.14 0.02 0.19 -0.04 1.87 1.90 2fq8A53 LYS 14 HB3 -0.18 0.01 0.33 -0.04 1.79 1.91 2fq8A53 LYS 14 HG2 -0.10 -0.02 0.01 -0.04 1.46 1.31 2fq8A53 LYS 14 HG3 -0.15 -0.01 -0.26 -0.04 1.46 1.01 2fq8A53 LYS 14 HD2 -0.08 -0.01 0.00 -0.04 1.69 1.57 2fq8A53 LYS 14 HD3 -0.10 0.00 0.08 -0.04 1.68 1.63 2fq8A53 LYS 14 HE2 -0.07 0.02 0.03 -0.04 2.99 2.92 2fq8A53 LYS 14 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 2fq8A53 LEU 15 H -0.24 0.51 0.06 -0.55 8.37 8.15 2fq8A53 LEU 15 HA -0.54 -0.02 0.32 -0.75 4.35 3.36 2fq8A53 LEU 15 HB2 -0.16 0.03 0.02 -0.04 1.64 1.49 2fq8A53 LEU 15 HB3 -0.12 0.06 -0.11 -0.04 1.64 1.42 2fq8A53 LEU 15 HG 0.02 0.00 0.04 -0.04 1.64 1.66 2fq8A53 LEU 15 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 2fq8A53 LEU 15 HD23 0.23 -0.00 -0.04 -0.04 0.89 1.04 2fq8A53 LYS 16 H -0.33 0.24 -0.84 -0.55 8.42 6.93 2fq8A53 LYS 16 HA -0.04 -0.05 0.36 -0.75 4.32 3.83 2fq8A53 LYS 16 HB2 -0.04 0.03 0.18 -0.04 1.87 2.00 2fq8A53 LYS 16 HB3 -0.14 0.15 0.27 -0.04 1.79 2.03 2fq8A53 LYS 16 HG2 -0.06 0.01 -0.16 -0.04 1.46 1.21 2fq8A53 LYS 16 HG3 0.03 -0.06 -0.04 -0.04 1.46 1.35 2fq8A53 LYS 16 HD2 -0.00 -0.06 -0.01 -0.04 1.69 1.58 2fq8A53 LYS 16 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 2fq8A53 LYS 16 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.89 2fq8A53 LYS 16 HE3 -0.04 0.01 0.01 -0.04 2.99 2.93 2fq8A53 GLU 17 H -0.25 0.44 -0.12 -0.55 8.60 8.12 2fq8A53 GLU 17 HA -0.09 -0.01 0.42 -0.75 4.29 3.86 2fq8A53 GLU 17 HB2 -0.10 -0.04 0.16 -0.04 2.09 2.07 2fq8A53 GLU 17 HB3 -0.15 0.11 0.32 -0.04 1.99 2.23 2fq8A53 GLU 17 HG2 -0.07 0.04 -0.23 -0.04 2.34 2.04 2fq8A53 GLU 17 HG3 -0.06 -0.07 0.01 -0.04 2.34 2.18 2fq8A53 ALA 18 H -0.27 0.44 0.04 -0.55 8.40 8.07 2fq8A53 ALA 18 HA -0.10 -0.06 0.31 -0.75 4.34 3.74 2fq8A53 ALA 18 HB3 -0.28 -0.02 0.05 -0.04 1.41 1.12 2fq8A53 PHE 19 H -0.81 0.44 -0.36 -0.55 8.34 7.06 2fq8A53 PHE 19 HA -0.01 -0.09 0.15 -0.75 4.62 3.91 2fq8A53 PHE 19 HB2 -0.02 0.26 0.05 -0.04 3.15 3.40 2fq8A53 PHE 19 HB3 -0.01 -0.13 0.08 -0.04 3.06 2.96 2fq8A53 PHE 19 HD2 -0.02 -0.06 0.04 -0.04 7.28 7.20 2fq8A53 PHE 19 HE2 -0.03 -0.10 -0.12 -0.04 7.38 7.09 2fq8A53 PHE 19 HZ -0.04 -0.12 -0.11 -0.04 7.32 7.01