============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 1 0.840 2.814 -8.195 -2.623 -99.200 -91.000 PHE 7 1.000 -3.409 -1.460 1.281 -99.200 -91.000 PHE 11 1.000 -0.238 -2.426 3.361 -99.200 -91.000 PHE 18 1.000 -2.565 1.209 -2.218 -99.200 -91.000 TRP 24 1.040 5.700 8.654 -4.640 -99.200 -91.000 TRP6 24 1.020 6.670 8.068 -2.530 -99.200 -91.000 PHE 36 1.000 13.206 -3.027 -3.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1undA13 TYR 1 H 0.16 0.00 0.01 -0.55 8.29 7.91 1undA13 TYR 1 HA 0.02 -0.11 0.18 -0.75 4.56 3.89 1undA13 TYR 1 HB2 0.02 -0.01 0.03 -0.04 3.06 3.05 1undA13 TYR 1 HB3 0.01 -0.00 0.07 -0.04 2.98 3.02 1undA13 TYR 1 HD2 0.04 -0.02 -0.07 -0.04 7.15 7.06 1undA13 TYR 1 HE2 0.09 0.01 -0.11 -0.04 6.85 6.80 1undA13 LEU 2 H -0.27 0.08 0.03 -0.55 8.37 7.67 1undA13 LEU 2 HA -0.17 -0.06 0.35 -0.75 4.35 3.72 1undA13 LEU 2 HB2 -0.25 0.15 -0.20 -0.04 1.64 1.30 1undA13 LEU 2 HB3 -0.14 -0.01 -0.00 -0.04 1.64 1.44 1undA13 LEU 2 HG -0.13 -0.02 -0.05 -0.04 1.64 1.40 1undA13 LEU 2 HD13 -0.96 0.00 -0.08 -0.04 0.93 -0.15 1undA13 LEU 2 HD23 0.09 0.03 -0.06 -0.04 0.89 0.91 1undA13 SER 3 H -0.08 0.06 0.10 -0.55 8.46 7.99 1undA13 SER 3 HA -0.09 0.17 0.53 -0.75 4.49 4.34 1undA13 SER 3 HB2 -0.05 0.02 0.14 -0.04 3.95 4.02 1undA13 SER 3 HB3 -0.05 0.12 0.14 -0.04 3.93 4.10 1undA13 GLU 4 H -0.14 0.21 0.19 -0.55 8.60 8.32 1undA13 GLU 4 HA -0.41 0.18 0.34 -0.75 4.29 3.65 1undA13 GLU 4 HB2 -0.12 -0.02 0.12 -0.04 2.09 2.04 1undA13 GLU 4 HB3 -0.20 -0.02 0.12 -0.04 1.99 1.85 1undA13 GLU 4 HG2 -0.19 0.00 0.14 -0.04 2.34 2.24 1undA13 GLU 4 HG3 -0.17 0.03 0.08 -0.04 2.34 2.23 1undA13 GLN 5 H -0.05 0.04 -0.34 -0.55 8.47 7.57 1undA13 GLN 5 HA 0.00 0.14 0.60 -0.75 4.36 4.35 1undA13 GLN 5 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.12 1undA13 GLN 5 HB3 -0.01 0.10 -0.02 -0.04 2.02 2.04 1undA13 GLN 5 HG2 -0.02 0.07 0.00 -0.04 2.40 2.42 1undA13 GLN 5 HG3 -0.01 0.05 0.00 -0.04 2.39 2.39 1undA13 GLN 5 HE21 -0.02 0.05 -0.17 -0.04 6.97 6.80 1undA13 GLN 5 HE22 -0.04 0.02 -0.07 -0.04 7.69 7.55 1undA13 ASP 6 H -0.02 0.03 -0.11 -0.55 8.40 7.76 1undA13 ASP 6 HA -0.00 0.10 0.41 -0.75 4.63 4.38 1undA13 ASP 6 HB2 -0.04 -0.06 0.14 -0.04 2.71 2.71 1undA13 ASP 6 HB3 -0.02 0.09 -0.03 -0.04 2.70 2.70 1undA13 PHE 7 H 0.03 0.42 -0.41 -0.55 8.34 7.83 1undA13 PHE 7 HA -0.20 0.08 0.41 -0.75 4.62 4.15 1undA13 PHE 7 HB2 -0.53 0.07 -0.08 -0.04 3.15 2.57 1undA13 PHE 7 HB3 -0.39 -0.05 0.06 -0.04 3.06 2.65 1undA13 PHE 7 HD2 -1.03 0.06 -0.01 -0.04 7.28 6.26 1undA13 PHE 7 HE2 -0.69 0.06 -0.14 -0.04 7.38 6.57 1undA13 PHE 7 HZ -0.42 -0.01 -0.09 -0.04 7.32 6.75 1undA13 VAL 8 H 0.13 0.46 -0.15 -0.55 8.24 8.13 1undA13 VAL 8 HA -0.12 -0.01 0.29 -0.75 4.13 3.54 1undA13 VAL 8 HB 0.04 0.07 0.24 -0.04 2.12 2.42 1undA13 VAL 8 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1undA13 VAL 8 HG23 0.12 -0.02 -0.01 -0.04 0.95 0.99 1undA13 SER 9 H -0.00 0.38 -0.49 -0.55 8.46 7.80 1undA13 SER 9 HA -0.01 -0.00 0.35 -0.75 4.49 4.07 1undA13 SER 9 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 1undA13 SER 9 HB3 0.00 0.16 0.11 -0.04 3.93 4.16 1undA13 VAL 10 H 0.03 0.41 -0.18 -0.55 8.24 7.95 1undA13 VAL 10 HA -0.03 0.08 0.59 -0.75 4.13 4.02 1undA13 VAL 10 HB 0.21 0.06 0.17 -0.04 2.12 2.52 1undA13 VAL 10 HG13 -0.12 -0.01 -0.05 -0.04 0.97 0.74 1undA13 VAL 10 HG23 0.02 -0.02 -0.02 -0.04 0.95 0.89 1undA13 PHE 11 H 0.05 0.53 0.10 -0.55 8.34 8.47 1undA13 PHE 11 HA -0.26 0.11 0.47 -0.75 4.62 4.19 1undA13 PHE 11 HB2 -1.02 0.05 -0.11 -0.04 3.15 2.04 1undA13 PHE 11 HB3 -0.73 -0.08 -0.06 -0.04 3.06 2.14 1undA13 PHE 11 HD2 -0.39 0.02 -0.01 -0.04 7.28 6.86 1undA13 PHE 11 HE2 0.03 -0.04 -0.18 -0.04 7.38 7.15 1undA13 PHE 11 HZ 0.11 0.06 -0.05 -0.04 7.32 7.41 1undA13 GLY 12 H -0.06 0.39 0.02 -0.55 8.43 8.24 1undA13 GLY 12 HA2 -0.03 0.11 0.43 -0.51 4.01 4.00 1undA13 GLY 12 HA3 -0.03 0.08 0.28 -0.51 4.01 3.84 1undA13 ILE 13 H -0.07 0.10 -0.30 -0.55 8.25 7.42 1undA13 ILE 13 HA 0.04 0.12 0.84 -0.75 4.18 4.43 1undA13 ILE 13 HB 0.10 -0.09 0.02 -0.04 1.89 1.87 1undA13 ILE 13 HG12 0.04 0.02 -0.11 -0.04 1.49 1.39 1undA13 ILE 13 HG13 0.24 -0.01 -0.22 -0.04 1.21 1.19 1undA13 ILE 13 HG23 0.03 0.08 -0.19 -0.04 0.93 0.81 1undA13 ILE 13 HD13 0.24 0.01 -0.12 -0.04 0.88 0.97 1undA13 THR 14 H 0.07 0.14 0.13 -0.55 8.28 8.07 1undA13 THR 14 HA 0.08 0.15 0.39 -0.75 4.39 4.27 1undA13 THR 14 HB 0.04 0.12 0.14 -0.04 4.32 4.58 1undA13 THR 14 HG23 0.04 0.05 0.11 -0.04 1.22 1.38 1undA13 ARG 15 H 0.06 0.19 0.19 -0.55 8.46 8.34 1undA13 ARG 15 HA -0.01 0.15 0.51 -0.75 4.34 4.24 1undA13 ARG 15 HB2 -0.01 0.02 0.17 -0.04 1.90 2.04 1undA13 ARG 15 HB3 0.01 0.03 0.04 -0.04 1.80 1.84 1undA13 ARG 15 HG2 -0.02 0.04 0.03 -0.04 1.67 1.68 1undA13 ARG 15 HG3 -0.13 0.01 0.10 -0.04 1.67 1.61 1undA13 ARG 15 HD2 -0.06 0.01 0.03 -0.04 3.22 3.16 1undA13 ARG 15 HD3 -0.05 -0.03 0.02 -0.04 3.22 3.12 1undA13 GLY 16 H 0.05 0.01 -0.17 -0.55 8.43 7.76 1undA13 GLY 16 HA2 0.03 0.06 0.24 -0.51 4.01 3.84 1undA13 GLY 16 HA3 0.03 0.14 0.40 -0.51 4.01 4.07 1undA13 GLN 17 H 0.08 -0.01 -0.20 -0.55 8.47 7.78 1undA13 GLN 17 HA 0.04 0.10 0.34 -0.75 4.36 4.09 1undA13 GLN 17 HB2 0.06 -0.04 0.09 -0.04 2.15 2.21 1undA13 GLN 17 HB3 0.11 0.04 0.04 -0.04 2.02 2.16 1undA13 GLN 17 HG2 0.06 0.04 -0.11 -0.04 2.40 2.35 1undA13 GLN 17 HG3 0.03 0.01 0.03 -0.04 2.39 2.42 1undA13 GLN 17 HE21 0.08 0.01 -0.05 -0.04 6.97 6.96 1undA13 GLN 17 HE22 0.04 0.06 -0.00 -0.04 7.69 7.75 1undA13 PHE 18 H 0.24 0.54 -0.24 -0.55 8.34 8.33 1undA13 PHE 18 HA 0.03 0.03 0.38 -0.75 4.62 4.31 1undA13 PHE 18 HB2 0.18 0.06 0.01 -0.04 3.15 3.35 1undA13 PHE 18 HB3 -0.09 0.01 0.13 -0.04 3.06 3.06 1undA13 PHE 18 HD2 -0.04 -0.00 -0.06 -0.04 7.28 7.14 1undA13 PHE 18 HE2 -0.08 0.04 -0.01 -0.04 7.38 7.30 1undA13 PHE 18 HZ -0.15 0.03 -0.10 -0.04 7.32 7.06 1undA13 ALA 19 H 0.10 0.47 -0.21 -0.55 8.40 8.22 1undA13 ALA 19 HA -0.17 0.02 0.37 -0.75 4.34 3.80 1undA13 ALA 19 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.46 1undA13 ALA 20 H -0.02 0.18 -0.54 -0.55 8.40 7.47 1undA13 ALA 20 HA -0.05 0.02 0.60 -0.75 4.34 4.16 1undA13 ALA 20 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 1undA13 LEU 21 H -0.10 0.40 -0.05 -0.55 8.37 8.08 1undA13 LEU 21 HA -0.12 -0.02 0.43 -0.75 4.35 3.89 1undA13 LEU 21 HB2 -0.21 0.17 0.14 -0.04 1.64 1.70 1undA13 LEU 21 HB3 -0.27 -0.09 -0.02 -0.04 1.64 1.23 1undA13 LEU 21 HG -0.02 0.11 -0.00 -0.04 1.64 1.69 1undA13 LEU 21 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 1undA13 LEU 21 HD23 -0.08 -0.02 0.01 -0.04 0.89 0.76 1undA13 PRO 22 HA -0.13 0.14 0.42 -0.51 4.44 4.36 1undA13 PRO 22 HB2 -0.85 -0.26 0.10 -0.04 2.28 1.23 1undA13 PRO 22 HB3 0.06 0.04 0.15 -0.04 2.02 2.23 1undA13 PRO 22 HG2 0.05 0.03 0.12 -0.04 2.03 2.18 1undA13 PRO 22 HG3 0.01 0.12 0.13 -0.04 2.03 2.25 1undA13 PRO 22 HD2 -0.33 0.03 0.22 -0.04 3.68 3.56 1undA13 PRO 22 HD3 -0.11 0.21 0.25 -0.04 3.65 3.96 1undA13 GLY 23 H -0.10 0.20 0.20 -0.55 8.43 8.18 1undA13 GLY 23 HA2 -0.07 0.07 0.35 -0.51 4.01 3.85 1undA13 GLY 23 HA3 -0.22 0.15 0.38 -0.51 4.01 3.81 1undA13 TRP 24 H 0.03 0.07 -0.28 -0.55 7.97 7.24 1undA13 TRP 24 HA -0.04 0.11 0.58 -0.75 4.62 4.53 1undA13 TRP 24 HB2 -0.03 0.06 0.04 -0.04 3.23 3.26 1undA13 TRP 24 HB3 -0.03 0.01 0.08 -0.04 3.23 3.25 1undA13 TRP 24 HD1 -0.02 -0.01 0.04 -0.04 7.22 7.18 1undA13 TRP 24 HE1 -0.01 0.05 0.04 -0.04 10.20 10.23 1undA13 TRP 24 HE3 -0.01 -0.03 -0.36 -0.04 7.59 7.15 1undA13 TRP 24 HZ2 0.00 0.03 0.01 -0.04 7.44 7.44 1undA13 TRP 24 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.06 1undA13 TRP 24 HH2 0.01 0.03 -0.01 -0.04 7.19 7.18 1undA13 LYS 25 H -1.64 0.13 -0.15 -0.55 8.42 6.21 1undA13 LYS 25 HA -1.15 0.04 0.39 -0.75 4.32 2.85 1undA13 LYS 25 HB2 -2.04 -0.03 0.10 -0.04 1.87 -0.14 1undA13 LYS 25 HB3 -0.97 0.13 0.11 -0.04 1.79 1.02 1undA13 LYS 25 HG2 -0.37 0.01 -0.00 -0.04 1.46 1.05 1undA13 LYS 25 HG3 -0.31 0.05 -0.24 -0.04 1.46 0.92 1undA13 LYS 25 HD2 -0.23 -0.05 0.06 -0.04 1.69 1.44 1undA13 LYS 25 HD3 -0.50 -0.02 0.04 -0.04 1.68 1.15 1undA13 LYS 25 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1undA13 LYS 25 HE3 -0.07 0.00 -0.00 -0.04 2.99 2.87 1undA13 GLN 26 H -0.45 0.42 -0.44 -0.55 8.47 7.45 1undA13 GLN 26 HA -0.16 0.03 0.34 -0.75 4.36 3.81 1undA13 GLN 26 HB2 -0.37 0.07 0.11 -0.04 2.15 1.92 1undA13 GLN 26 HB3 -0.66 -0.05 -0.08 -0.04 2.02 1.18 1undA13 GLN 26 HG2 -1.76 -0.06 -0.06 -0.04 2.40 0.48 1undA13 GLN 26 HG3 -0.61 0.17 -0.27 -0.04 2.39 1.64 1undA13 GLN 26 HE21 -0.39 0.62 -0.09 -0.04 6.97 7.07 1undA13 GLN 26 HE22 -0.29 -0.13 -0.02 -0.04 7.69 7.21 1undA13 LEU 27 H -0.09 0.53 -0.06 -0.55 8.37 8.21 1undA13 LEU 27 HA 0.08 0.02 0.37 -0.75 4.35 4.06 1undA13 LEU 27 HB2 0.01 -0.04 0.10 -0.04 1.64 1.67 1undA13 LEU 27 HB3 -0.00 0.12 0.20 -0.04 1.64 1.91 1undA13 LEU 27 HG 0.08 0.13 0.19 -0.04 1.64 2.00 1undA13 LEU 27 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1undA13 LEU 27 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 1undA13 GLN 28 H 0.04 0.58 -0.20 -0.55 8.47 8.34 1undA13 GLN 28 HA 0.01 0.04 0.41 -0.75 4.36 4.07 1undA13 GLN 28 HB2 0.26 0.08 0.09 -0.04 2.15 2.53 1undA13 GLN 28 HB3 0.09 0.04 0.10 -0.04 2.02 2.21 1undA13 GLN 28 HG2 0.09 -0.02 -0.07 -0.04 2.40 2.36 1undA13 GLN 28 HG3 0.09 -0.01 0.02 -0.04 2.39 2.45 1undA13 GLN 28 HE21 0.14 0.03 -0.10 -0.04 6.97 7.00 1undA13 GLN 28 HE22 0.26 -0.02 -0.04 -0.04 7.69 7.85 1undA13 MET 29 H 0.10 0.61 -0.11 -0.55 8.47 8.52 1undA13 MET 29 HA 0.14 -0.03 0.33 -0.75 4.52 4.21 1undA13 MET 29 HB2 0.40 0.15 0.19 -0.04 2.15 2.86 1undA13 MET 29 HB3 0.51 -0.06 0.01 -0.04 2.03 2.45 1undA13 MET 29 HG2 0.05 -0.02 0.10 -0.04 2.63 2.72 1undA13 MET 29 HG3 0.12 -0.03 0.01 -0.04 2.56 2.62 1undA13 MET 29 HE3 0.12 -0.00 -0.02 -0.04 2.10 2.16 1undA13 LYS 30 H 0.33 0.53 -0.20 -0.55 8.42 8.53 1undA13 LYS 30 HA 0.56 -0.01 0.45 -0.75 4.32 4.57 1undA13 LYS 30 HB2 0.23 0.13 0.16 -0.04 1.87 2.35 1undA13 LYS 30 HB3 0.39 -0.04 -0.02 -0.04 1.79 2.08 1undA13 LYS 30 HG2 0.33 0.06 0.02 -0.04 1.46 1.83 1undA13 LYS 30 HG3 0.23 -0.03 -0.01 -0.04 1.46 1.61 1undA13 LYS 30 HD2 0.27 -0.00 -0.03 -0.04 1.69 1.89 1undA13 LYS 30 HD3 0.11 -0.05 -0.01 -0.04 1.68 1.69 1undA13 LYS 30 HE2 -0.39 -0.05 -0.00 -0.04 2.99 2.52 1undA13 LYS 30 HE3 -0.69 -0.07 -0.02 -0.04 2.99 2.17 1undA13 LYS 31 H 0.12 0.53 -0.07 -0.55 8.42 8.45 1undA13 LYS 31 HA 0.08 -0.05 0.40 -0.75 4.32 4.00 1undA13 LYS 31 HB2 -0.09 0.19 0.17 -0.04 1.87 2.10 1undA13 LYS 31 HB3 -0.09 -0.06 0.07 -0.04 1.79 1.67 1undA13 LYS 31 HG2 -0.12 -0.10 0.04 -0.04 1.46 1.24 1undA13 LYS 31 HG3 -0.05 0.13 0.13 -0.04 1.46 1.63 1undA13 LYS 31 HD2 -0.14 -0.09 -0.01 -0.04 1.69 1.41 1undA13 LYS 31 HD3 -0.18 0.01 -0.08 -0.04 1.68 1.39 1undA13 LYS 31 HE2 -0.34 -0.05 -0.00 -0.04 2.99 2.55 1undA13 LYS 31 HE3 -0.48 -0.07 -0.02 -0.04 2.99 2.39 1undA13 GLU 32 H 0.12 0.60 -0.18 -0.55 8.60 8.59 1undA13 GLU 32 HA 0.10 -0.21 0.38 -0.75 4.29 3.80 1undA13 GLU 32 HB2 0.07 0.11 0.13 -0.04 2.09 2.35 1undA13 GLU 32 HB3 0.03 -0.02 -0.05 -0.04 1.99 1.91 1undA13 GLU 32 HG2 0.08 -0.12 -0.02 -0.04 2.34 2.24 1undA13 GLU 32 HG3 0.06 0.18 -0.03 -0.04 2.34 2.51 1undA13 LYS 33 H 0.07 0.50 -0.05 -0.55 8.42 8.39 1undA13 LYS 33 HA -0.06 0.03 0.47 -0.75 4.32 4.01 1undA13 LYS 33 HB2 0.13 0.12 0.12 -0.04 1.87 2.19 1undA13 LYS 33 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.70 1undA13 LYS 33 HG2 -0.95 -0.06 -0.03 -0.04 1.46 0.38 1undA13 LYS 33 HG3 -0.34 0.00 0.03 -0.04 1.46 1.12 1undA13 LYS 33 HD2 -0.30 -0.08 -0.06 -0.04 1.69 1.22 1undA13 LYS 33 HD3 -0.69 0.18 0.05 -0.04 1.68 1.18 1undA13 LYS 33 HE2 -1.69 -0.04 -0.05 -0.04 2.99 1.17 1undA13 LYS 33 HE3 -0.53 0.03 -0.02 -0.04 2.99 2.43 1undA13 GLY 34 H 0.21 0.16 -0.62 -0.55 8.43 7.64 1undA13 GLY 34 HA2 0.25 -0.04 0.34 -0.51 4.01 4.04 1undA13 GLY 34 HA3 0.20 -0.02 0.50 -0.51 4.01 4.17 1undA13 LEU 35 H 0.16 0.33 0.20 -0.55 8.37 8.52 1undA13 LEU 35 HA 0.09 0.13 0.37 -0.75 4.35 4.19 1undA13 LEU 35 HB2 0.06 -0.06 0.19 -0.04 1.64 1.80 1undA13 LEU 35 HB3 0.08 0.17 -0.03 -0.04 1.64 1.81 1undA13 LEU 35 HG 0.13 0.01 -0.18 -0.04 1.64 1.56 1undA13 LEU 35 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.90 1undA13 LEU 35 HD23 0.10 -0.03 -0.18 -0.04 0.89 0.74 1undA13 PHE 36 H 0.19 0.49 0.07 -0.55 8.34 8.54 1undA13 PHE 36 HA 0.03 0.15 0.46 -0.75 4.62 4.51 1undA13 PHE 36 HB2 0.03 0.12 -0.31 -0.04 3.15 2.95 1undA13 PHE 36 HB3 0.03 -0.03 -0.09 -0.04 3.06 2.94 1undA13 PHE 36 HD2 0.02 0.01 0.00 -0.04 7.28 7.27 1undA13 PHE 36 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 1undA13 PHE 36 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27