============================================================================= 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. TYR 2 0.840 -5.336 1.331 18.964 -99.200 -91.000 TYR 13 0.840 0.602 -3.253 4.308 -99.200 -91.000 TRP 20 1.040 7.142 -5.251 5.802 -99.200 -91.000 TRP6 20 1.020 7.684 -4.037 3.870 -99.200 -91.000 PHE 26 1.000 -0.412 14.633 10.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u0pA10 GLY 1 HA2 0.02 -0.05 0.15 -0.51 4.01 3.62 1u0pA10 GLY 1 HA3 0.05 -0.12 0.21 -0.51 4.01 3.65 1u0pA10 TYR 2 H 0.21 0.04 0.07 -0.55 8.29 8.07 1u0pA10 TYR 2 HA 0.01 0.04 0.49 -0.75 4.56 4.33 1u0pA10 TYR 2 HB2 0.01 0.04 0.02 -0.04 3.06 3.08 1u0pA10 TYR 2 HB3 0.01 -0.03 0.08 -0.04 2.98 3.00 1u0pA10 TYR 2 HD2 0.00 0.04 -0.17 -0.04 7.15 6.98 1u0pA10 TYR 2 HE2 0.00 -0.03 -0.05 -0.04 6.85 6.74 1u0pA10 ILE 3 H 0.09 0.07 0.15 -0.55 8.25 8.01 1u0pA10 ILE 3 HA -0.09 0.19 0.62 -0.75 4.18 4.14 1u0pA10 ILE 3 HB 0.03 -0.07 0.11 -0.04 1.89 1.92 1u0pA10 ILE 3 HG12 -0.02 0.10 -0.04 -0.04 1.49 1.50 1u0pA10 ILE 3 HG13 0.02 -0.04 0.09 -0.04 1.21 1.24 1u0pA10 ILE 3 HG23 -0.01 0.04 -0.08 -0.04 0.93 0.85 1u0pA10 ILE 3 HD13 0.00 -0.02 0.01 -0.04 0.88 0.83 1u0pA10 PRO 4 HA 0.12 -0.03 0.37 -0.51 4.44 4.39 1u0pA10 PRO 4 HB2 0.01 0.11 -0.04 -0.04 2.28 2.31 1u0pA10 PRO 4 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1u0pA10 PRO 4 HG2 -0.03 -0.00 0.07 -0.04 2.03 2.02 1u0pA10 PRO 4 HG3 -0.07 0.02 0.07 -0.04 2.03 2.01 1u0pA10 PRO 4 HD2 -0.08 0.04 0.23 -0.04 3.68 3.83 1u0pA10 PRO 4 HD3 -0.23 0.27 0.22 -0.04 3.65 3.87 1u0pA10 GLU 5 H 0.08 0.04 0.15 -0.55 8.60 8.32 1u0pA10 GLU 5 HA 0.03 0.08 0.47 -0.75 4.29 4.12 1u0pA10 GLU 5 HB2 0.02 0.00 0.08 -0.04 2.09 2.15 1u0pA10 GLU 5 HB3 0.04 0.02 0.11 -0.04 1.99 2.12 1u0pA10 GLU 5 HG2 0.04 -0.00 -0.03 -0.04 2.34 2.30 1u0pA10 GLU 5 HG3 0.03 -0.03 -0.04 -0.04 2.34 2.26 1u0pA10 ALA 6 H 0.01 0.04 0.13 -0.55 8.40 8.03 1u0pA10 ALA 6 HA 0.01 0.11 0.39 -0.75 4.34 4.10 1u0pA10 ALA 6 HB3 0.00 0.00 0.08 -0.04 1.41 1.45 1u0pA10 PRO 7 HA 0.01 0.01 0.38 -0.51 4.44 4.33 1u0pA10 PRO 7 HB2 0.00 -0.02 0.07 -0.04 2.28 2.29 1u0pA10 PRO 7 HB3 0.01 0.04 0.07 -0.04 2.02 2.09 1u0pA10 PRO 7 HG2 0.00 0.02 0.09 -0.04 2.03 2.09 1u0pA10 PRO 7 HG3 0.00 0.06 0.10 -0.04 2.03 2.16 1u0pA10 PRO 7 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 1u0pA10 PRO 7 HD3 0.00 0.18 0.19 -0.04 3.65 3.98 1u0pA10 ARG 8 H 0.02 0.19 0.24 -0.55 8.46 8.35 1u0pA10 ARG 8 HA 0.01 0.18 0.93 -0.75 4.34 4.71 1u0pA10 ARG 8 HB2 0.02 0.21 -0.07 -0.04 1.90 2.02 1u0pA10 ARG 8 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.76 1u0pA10 ARG 8 HG2 0.02 0.02 -0.07 -0.04 1.67 1.60 1u0pA10 ARG 8 HG3 0.01 -0.52 0.16 -0.04 1.67 1.28 1u0pA10 ARG 8 HD2 0.01 0.18 -0.01 -0.04 3.22 3.35 1u0pA10 ARG 8 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 1u0pA10 ASP 9 H 0.01 0.02 0.20 -0.55 8.40 8.09 1u0pA10 ASP 9 HA 0.01 0.24 0.85 -0.75 4.63 4.98 1u0pA10 ASP 9 HB2 0.00 0.04 -0.25 -0.04 2.71 2.45 1u0pA10 ASP 9 HB3 -0.00 0.01 -0.02 -0.04 2.70 2.65 1u0pA10 GLY 10 H 0.01 -0.08 0.14 -0.55 8.43 7.95 1u0pA10 GLY 10 HA2 -0.01 0.27 0.78 -0.51 4.01 4.54 1u0pA10 GLY 10 HA3 0.00 0.02 0.36 -0.51 4.01 3.88 1u0pA10 GLN 11 H 0.02 0.04 -0.49 -0.55 8.47 7.49 1u0pA10 GLN 11 HA 0.05 0.11 0.46 -0.75 4.36 4.24 1u0pA10 GLN 11 HB2 0.12 0.05 -0.06 -0.04 2.15 2.21 1u0pA10 GLN 11 HB3 0.15 -0.02 -0.14 -0.04 2.02 1.97 1u0pA10 GLN 11 HG2 0.05 0.04 -0.13 -0.04 2.40 2.32 1u0pA10 GLN 11 HG3 0.04 -0.18 -0.15 -0.04 2.39 2.06 1u0pA10 GLN 11 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.88 1u0pA10 GLN 11 HE22 0.04 0.05 -0.05 -0.04 7.69 7.69 1u0pA10 ALA 12 H 0.08 0.16 0.17 -0.55 8.40 8.26 1u0pA10 ALA 12 HA -0.15 0.19 0.90 -0.75 4.34 4.52 1u0pA10 ALA 12 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.39 1u0pA10 TYR 13 H -0.23 0.19 0.10 -0.55 8.29 7.80 1u0pA10 TYR 13 HA 0.12 0.19 0.50 -0.75 4.56 4.61 1u0pA10 TYR 13 HB2 -0.13 0.01 -0.05 -0.04 3.06 2.85 1u0pA10 TYR 13 HB3 0.20 -0.01 -0.19 -0.04 2.98 2.94 1u0pA10 TYR 13 HD2 -0.21 -0.07 -0.29 -0.04 7.15 6.53 1u0pA10 TYR 13 HE2 -0.10 0.01 -0.12 -0.04 6.85 6.60 1u0pA10 VAL 14 H 0.33 1.01 0.49 -0.55 8.24 9.52 1u0pA10 VAL 14 HA 0.37 0.17 0.90 -0.75 4.13 4.81 1u0pA10 VAL 14 HB 0.10 -0.02 -0.13 -0.04 2.12 2.03 1u0pA10 VAL 14 HG13 0.10 0.01 0.04 -0.04 0.97 1.07 1u0pA10 VAL 14 HG23 0.12 0.01 -0.08 -0.04 0.95 0.96 1u0pA10 ARG 15 H 0.05 0.17 0.09 -0.55 8.46 8.22 1u0pA10 ARG 15 HA -0.45 0.32 0.89 -0.75 4.34 4.35 1u0pA10 ARG 15 HB2 -0.62 -0.02 0.07 -0.04 1.90 1.29 1u0pA10 ARG 15 HB3 -0.43 -0.03 0.08 -0.04 1.80 1.37 1u0pA10 ARG 15 HG2 -1.16 0.06 -0.45 -0.04 1.67 0.08 1u0pA10 ARG 15 HG3 -3.74 -0.02 -0.22 -0.04 1.67 -2.35 1u0pA10 ARG 15 HD2 -0.50 -0.04 -0.13 -0.04 3.22 2.52 1u0pA10 ARG 15 HD3 -0.82 0.05 -0.14 -0.04 3.22 2.27 1u0pA10 LYS 16 H -0.10 0.72 0.32 -0.55 8.42 8.79 1u0pA10 LYS 16 HA -0.07 0.11 0.95 -0.75 4.32 4.56 1u0pA10 LYS 16 HB2 -0.02 0.05 0.00 -0.04 1.87 1.86 1u0pA10 LYS 16 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 1u0pA10 LYS 16 HG2 0.03 0.03 -0.24 -0.04 1.46 1.24 1u0pA10 LYS 16 HG3 0.02 0.03 -0.09 -0.04 1.46 1.39 1u0pA10 LYS 16 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.58 1u0pA10 LYS 16 HD3 -0.00 -0.02 -0.52 -0.04 1.68 1.09 1u0pA10 LYS 16 HE2 0.05 -0.01 -0.10 -0.04 2.99 2.89 1u0pA10 LYS 16 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1u0pA10 ASP 17 H -0.06 0.20 0.17 -0.55 8.40 8.15 1u0pA10 ASP 17 HA -0.06 0.05 0.33 -0.75 4.63 4.20 1u0pA10 ASP 17 HB2 -0.04 -0.02 -0.03 -0.04 2.71 2.58 1u0pA10 ASP 17 HB3 -0.05 0.18 -0.08 -0.04 2.70 2.71 1u0pA10 GLY 18 H -0.13 0.06 -0.53 -0.55 8.43 7.27 1u0pA10 GLY 18 HA2 -0.19 -0.01 0.17 -0.51 4.01 3.47 1u0pA10 GLY 18 HA3 -0.12 0.11 0.43 -0.51 4.01 3.93 1u0pA10 GLU 19 H -0.16 0.67 -0.53 -0.55 8.60 8.03 1u0pA10 GLU 19 HA -0.22 0.16 0.93 -0.75 4.29 4.40 1u0pA10 GLU 19 HB2 -0.06 0.08 -0.04 -0.04 2.09 2.04 1u0pA10 GLU 19 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.95 1u0pA10 GLU 19 HG2 -0.07 0.05 -0.22 -0.04 2.34 2.07 1u0pA10 GLU 19 HG3 -0.07 0.16 -0.23 -0.04 2.34 2.16 1u0pA10 TRP 20 H 0.04 0.14 0.14 -0.55 7.97 7.75 1u0pA10 TRP 20 HA 0.02 0.23 0.71 -0.75 4.62 4.83 1u0pA10 TRP 20 HB2 -0.05 -0.01 0.15 -0.04 3.23 3.28 1u0pA10 TRP 20 HB3 -0.04 -0.02 -0.08 -0.04 3.23 3.06 1u0pA10 TRP 20 HD1 0.01 0.01 0.01 -0.04 7.22 7.21 1u0pA10 TRP 20 HE1 0.03 0.01 -0.04 -0.04 10.20 10.16 1u0pA10 TRP 20 HE3 0.11 0.07 -0.51 -0.04 7.59 7.22 1u0pA10 TRP 20 HZ2 0.03 0.01 -0.06 -0.04 7.44 7.38 1u0pA10 TRP 20 HZ3 0.06 0.02 -0.22 -0.04 7.13 6.95 1u0pA10 TRP 20 HH2 0.03 0.00 -0.06 -0.04 7.19 7.13 1u0pA10 VAL 21 H 0.28 0.86 0.47 -0.55 8.24 9.31 1u0pA10 VAL 21 HA 0.05 0.14 0.87 -0.75 4.13 4.43 1u0pA10 VAL 21 HB 0.06 0.01 -0.07 -0.04 2.12 2.08 1u0pA10 VAL 21 HG13 0.02 0.00 0.04 -0.04 0.97 0.98 1u0pA10 VAL 21 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.69 1u0pA10 LEU 22 H 0.04 0.17 0.14 -0.55 8.37 8.16 1u0pA10 LEU 22 HA 0.23 0.39 0.93 -0.75 4.35 5.14 1u0pA10 LEU 22 HB2 0.13 -0.03 -0.18 -0.04 1.64 1.52 1u0pA10 LEU 22 HB3 0.39 -0.05 -0.41 -0.04 1.64 1.54 1u0pA10 LEU 22 HG 0.06 0.04 -0.12 -0.04 1.64 1.58 1u0pA10 LEU 22 HD13 -0.38 0.02 -0.20 -0.04 0.93 0.33 1u0pA10 LEU 22 HD23 0.00 0.01 0.06 -0.04 0.89 0.92 1u0pA10 LEU 23 H 0.13 0.94 0.40 -0.55 8.37 9.30 1u0pA10 LEU 23 HA 0.08 0.08 0.42 -0.75 4.35 4.18 1u0pA10 LEU 23 HB2 0.07 -0.07 0.30 -0.04 1.64 1.90 1u0pA10 LEU 23 HB3 0.06 0.01 0.25 -0.04 1.64 1.92 1u0pA10 LEU 23 HG 0.08 -0.00 0.05 -0.04 1.64 1.73 1u0pA10 LEU 23 HD13 0.07 0.00 -0.02 -0.04 0.93 0.94 1u0pA10 LEU 23 HD23 0.05 -0.00 0.03 -0.04 0.89 0.93 1u0pA10 SER 24 H 0.06 0.78 0.19 -0.55 8.46 8.95 1u0pA10 SER 24 HA 0.03 0.04 0.47 -0.75 4.49 4.28 1u0pA10 SER 24 HB2 0.03 0.08 0.02 -0.04 3.95 4.05 1u0pA10 SER 24 HB3 0.02 -0.06 0.13 -0.04 3.93 3.97 1u0pA10 THR 25 H -0.01 0.09 0.13 -0.55 8.28 7.94 1u0pA10 THR 25 HA -0.09 0.13 0.62 -0.75 4.39 4.30 1u0pA10 THR 25 HB -0.12 0.00 -0.02 -0.04 4.32 4.14 1u0pA10 THR 25 HG23 -0.28 -0.03 0.06 -0.04 1.22 0.92 1u0pA10 PHE 26 H -0.37 0.11 0.17 -0.55 8.34 7.70 1u0pA10 PHE 26 HA 0.00 0.20 0.61 -0.75 4.62 4.68 1u0pA10 PHE 26 HB2 0.00 0.03 0.06 -0.04 3.15 3.21 1u0pA10 PHE 26 HB3 0.00 0.04 0.06 -0.04 3.06 3.12 1u0pA10 PHE 26 HD2 0.01 0.06 -0.21 -0.04 7.28 7.09 1u0pA10 PHE 26 HE2 0.01 0.02 -0.02 -0.04 7.38 7.34 1u0pA10 PHE 26 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 1u0pA10 LEU 27 H -0.72 -0.05 -0.10 -0.55 8.37 6.95 1u0pA10 LEU 27 HA 0.06 0.21 0.42 -0.75 4.35 4.29 1u0pA10 LEU 27 HB2 -0.44 -0.02 0.03 -0.04 1.64 1.17 1u0pA10 LEU 27 HB3 -0.27 -0.00 0.05 -0.04 1.64 1.38 1u0pA10 LEU 27 HD13 0.10 0.01 0.00 -0.04 0.93 1.00 1u0pA10 LEU 27 HD23 -0.05 0.00 0.01 -0.04 0.89 0.81 1u0pA10 LEU 27 HG -0.02 0.03 0.04 -0.04 1.64 1.64