============================================================================= 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 -1.327 -7.545 -3.617 -99.200 -91.000 PHE 7 1.000 -3.516 -2.593 -0.094 -99.200 -91.000 PHE 11 1.000 -0.486 -2.601 1.762 -99.200 -91.000 PHE 18 1.000 -1.978 1.577 -2.082 -99.200 -91.000 TRP 24 1.040 5.906 9.308 -3.876 -99.200 -91.000 TRP6 24 1.020 6.734 8.603 -1.742 -99.200 -91.000 PHE 36 1.000 12.807 -1.334 -0.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1undA17 TYR 1 H 0.14 0.00 -0.03 -0.55 8.29 7.86 1undA17 TYR 1 HA 0.03 0.01 0.13 -0.75 4.56 3.98 1undA17 TYR 1 HB2 0.01 0.02 0.04 -0.04 3.06 3.08 1undA17 TYR 1 HB3 -0.01 -0.05 0.04 -0.04 2.98 2.92 1undA17 TYR 1 HD2 -0.00 0.00 -0.00 -0.04 7.15 7.10 1undA17 TYR 1 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1undA17 LEU 2 H -0.47 0.26 -0.00 -0.55 8.37 7.61 1undA17 LEU 2 HA -0.17 0.07 0.65 -0.75 4.35 4.14 1undA17 LEU 2 HB2 -0.31 0.17 -0.16 -0.04 1.64 1.30 1undA17 LEU 2 HB3 -1.18 -0.03 -0.14 -0.04 1.64 0.25 1undA17 LEU 2 HG -0.22 -0.06 -0.22 -0.04 1.64 1.10 1undA17 LEU 2 HD13 -0.06 -0.01 -0.19 -0.04 0.93 0.62 1undA17 LEU 2 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.77 1undA17 SER 3 H -0.08 0.18 0.11 -0.55 8.46 8.13 1undA17 SER 3 HA -0.05 0.07 0.37 -0.75 4.49 4.12 1undA17 SER 3 HB2 -0.04 -0.05 0.17 -0.04 3.95 3.99 1undA17 SER 3 HB3 -0.04 -0.02 0.13 -0.04 3.93 3.95 1undA17 GLU 4 H -0.10 0.19 0.22 -0.55 8.60 8.36 1undA17 GLU 4 HA -0.41 0.17 0.38 -0.75 4.29 3.68 1undA17 GLU 4 HB2 -0.30 0.03 0.13 -0.04 2.09 1.91 1undA17 GLU 4 HB3 -0.20 0.07 0.18 -0.04 1.99 2.00 1undA17 GLU 4 HG2 -0.11 0.02 -0.14 -0.04 2.34 2.06 1undA17 GLU 4 HG3 -0.11 0.07 0.03 -0.04 2.34 2.29 1undA17 GLN 5 H -0.07 0.04 -0.30 -0.55 8.47 7.59 1undA17 GLN 5 HA -0.03 0.14 0.80 -0.75 4.36 4.52 1undA17 GLN 5 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.13 1undA17 GLN 5 HB3 -0.02 0.09 -0.01 -0.04 2.02 2.04 1undA17 GLN 5 HG2 -0.05 -0.06 -0.04 -0.04 2.40 2.21 1undA17 GLN 5 HG3 -0.03 0.07 0.01 -0.04 2.39 2.40 1undA17 GLN 5 HE21 -0.08 -0.07 -0.30 -0.04 6.97 6.48 1undA17 GLN 5 HE22 -0.04 -0.05 0.00 -0.04 7.69 7.56 1undA17 ASP 6 H -0.03 0.03 -0.07 -0.55 8.40 7.78 1undA17 ASP 6 HA 0.01 0.09 0.45 -0.75 4.63 4.42 1undA17 ASP 6 HB2 -0.03 -0.05 0.14 -0.04 2.71 2.73 1undA17 ASP 6 HB3 -0.02 0.09 -0.04 -0.04 2.70 2.70 1undA17 PHE 7 H 0.03 0.47 -0.39 -0.55 8.34 7.89 1undA17 PHE 7 HA -0.22 0.09 0.38 -0.75 4.62 4.11 1undA17 PHE 7 HB2 -0.40 0.10 -0.10 -0.04 3.15 2.71 1undA17 PHE 7 HB3 -0.34 0.05 0.02 -0.04 3.06 2.74 1undA17 PHE 7 HD2 -0.53 0.02 -0.14 -0.04 7.28 6.59 1undA17 PHE 7 HE2 -0.59 0.01 -0.10 -0.04 7.38 6.67 1undA17 PHE 7 HZ -2.63 0.01 -0.07 -0.04 7.32 4.59 1undA17 VAL 8 H 0.12 0.23 -0.26 -0.55 8.24 7.77 1undA17 VAL 8 HA 0.13 0.12 0.26 -0.75 4.13 3.89 1undA17 VAL 8 HB 0.04 0.10 0.21 -0.04 2.12 2.43 1undA17 VAL 8 HG13 0.05 -0.03 -0.22 -0.04 0.97 0.74 1undA17 VAL 8 HG23 0.09 0.09 0.15 -0.04 0.95 1.23 1undA17 SER 9 H 0.05 0.33 -0.46 -0.55 8.46 7.83 1undA17 SER 9 HA 0.04 0.02 0.43 -0.75 4.49 4.22 1undA17 SER 9 HB2 0.02 -0.06 0.08 -0.04 3.95 3.94 1undA17 SER 9 HB3 0.03 0.13 0.15 -0.04 3.93 4.20 1undA17 VAL 10 H 0.08 0.50 -0.03 -0.55 8.24 8.24 1undA17 VAL 10 HA 0.03 0.04 0.43 -0.75 4.13 3.88 1undA17 VAL 10 HB 0.19 0.03 0.15 -0.04 2.12 2.45 1undA17 VAL 10 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 1undA17 VAL 10 HG23 0.03 -0.02 0.02 -0.04 0.95 0.94 1undA17 PHE 11 H 0.23 0.51 -0.10 -0.55 8.34 8.42 1undA17 PHE 11 HA -0.16 0.08 0.47 -0.75 4.62 4.26 1undA17 PHE 11 HB2 -0.30 0.03 -0.04 -0.04 3.15 2.80 1undA17 PHE 11 HB3 -0.23 -0.06 -0.06 -0.04 3.06 2.67 1undA17 PHE 11 HD2 -0.43 -0.01 -0.07 -0.04 7.28 6.73 1undA17 PHE 11 HE2 -0.33 -0.01 -0.11 -0.04 7.38 6.89 1undA17 PHE 11 HZ -0.14 -0.03 -0.06 -0.04 7.32 7.04 1undA17 GLY 12 H 0.11 0.39 -0.14 -0.55 8.43 8.24 1undA17 GLY 12 HA2 0.04 0.08 0.48 -0.51 4.01 4.10 1undA17 GLY 12 HA3 0.05 0.06 0.29 -0.51 4.01 3.90 1undA17 ILE 13 H 0.13 0.23 -0.05 -0.55 8.25 8.00 1undA17 ILE 13 HA 0.08 0.05 0.63 -0.75 4.18 4.20 1undA17 ILE 13 HB 0.14 -0.11 -0.03 -0.04 1.89 1.84 1undA17 ILE 13 HG12 0.19 0.15 -0.29 -0.04 1.49 1.49 1undA17 ILE 13 HG13 0.30 -0.05 -0.17 -0.04 1.21 1.25 1undA17 ILE 13 HG23 0.07 0.04 -0.15 -0.04 0.93 0.85 1undA17 ILE 13 HD13 0.23 -0.01 -0.15 -0.04 0.88 0.91 1undA17 THR 14 H 0.09 0.14 0.13 -0.55 8.28 8.09 1undA17 THR 14 HA 0.08 0.16 0.44 -0.75 4.39 4.31 1undA17 THR 14 HB 0.04 0.12 0.16 -0.04 4.32 4.59 1undA17 THR 14 HG23 0.05 0.05 0.11 -0.04 1.22 1.38 1undA17 ARG 15 H 0.02 0.18 0.21 -0.55 8.46 8.31 1undA17 ARG 15 HA -0.01 0.15 0.51 -0.75 4.34 4.25 1undA17 ARG 15 HB2 -0.07 -0.01 0.19 -0.04 1.90 1.97 1undA17 ARG 15 HB3 -0.04 0.05 -0.02 -0.04 1.80 1.75 1undA17 ARG 15 HG2 -0.20 0.04 0.08 -0.04 1.67 1.54 1undA17 ARG 15 HG3 -0.40 0.06 0.11 -0.04 1.67 1.40 1undA17 ARG 15 HD2 -0.23 -0.01 0.04 -0.04 3.22 2.98 1undA17 ARG 15 HD3 -0.14 -0.02 0.03 -0.04 3.22 3.04 1undA17 GLY 16 H 0.04 -0.00 -0.20 -0.55 8.43 7.73 1undA17 GLY 16 HA2 0.03 0.06 0.25 -0.51 4.01 3.84 1undA17 GLY 16 HA3 0.04 0.15 0.37 -0.51 4.01 4.05 1undA17 GLN 17 H 0.08 -0.03 -0.17 -0.55 8.47 7.80 1undA17 GLN 17 HA 0.04 0.09 0.36 -0.75 4.36 4.10 1undA17 GLN 17 HB2 0.11 -0.04 0.08 -0.04 2.15 2.26 1undA17 GLN 17 HB3 0.07 0.09 -0.05 -0.04 2.02 2.09 1undA17 GLN 17 HG2 0.03 0.07 0.03 -0.04 2.40 2.49 1undA17 GLN 17 HG3 0.05 -0.09 0.05 -0.04 2.39 2.35 1undA17 GLN 17 HE21 0.03 0.07 0.04 -0.04 6.97 7.08 1undA17 GLN 17 HE22 0.03 -0.01 0.03 -0.04 7.69 7.70 1undA17 PHE 18 H 0.26 0.54 -0.30 -0.55 8.34 8.29 1undA17 PHE 18 HA 0.05 0.03 0.30 -0.75 4.62 4.25 1undA17 PHE 18 HB2 0.22 0.08 -0.04 -0.04 3.15 3.36 1undA17 PHE 18 HB3 0.13 -0.01 0.11 -0.04 3.06 3.25 1undA17 PHE 18 HD2 0.16 0.03 -0.16 -0.04 7.28 7.26 1undA17 PHE 18 HE2 0.21 0.01 -0.05 -0.04 7.38 7.52 1undA17 PHE 18 HZ 0.25 0.03 -0.10 -0.04 7.32 7.46 1undA17 ALA 19 H 0.21 0.47 -0.19 -0.55 8.40 8.35 1undA17 ALA 19 HA 0.05 0.01 0.37 -0.75 4.34 4.02 1undA17 ALA 19 HB3 0.07 -0.02 0.11 -0.04 1.41 1.53 1undA17 ALA 20 H 0.01 0.19 -0.58 -0.55 8.40 7.47 1undA17 ALA 20 HA -0.02 0.02 0.60 -0.75 4.34 4.19 1undA17 ALA 20 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 1undA17 LEU 21 H -0.10 0.38 -0.04 -0.55 8.37 8.06 1undA17 LEU 21 HA -0.13 -0.02 0.40 -0.75 4.35 3.85 1undA17 LEU 21 HB2 -0.32 0.17 0.13 -0.04 1.64 1.57 1undA17 LEU 21 HB3 -0.36 -0.09 -0.01 -0.04 1.64 1.14 1undA17 LEU 21 HG -0.07 0.10 -0.01 -0.04 1.64 1.62 1undA17 LEU 21 HD13 -0.09 -0.03 -0.11 -0.04 0.93 0.67 1undA17 LEU 21 HD23 -0.12 -0.02 0.01 -0.04 0.89 0.72 1undA17 PRO 22 HA -0.11 0.13 0.43 -0.51 4.44 4.39 1undA17 PRO 22 HB2 -0.80 -0.25 0.10 -0.04 2.28 1.30 1undA17 PRO 22 HB3 0.08 0.04 0.15 -0.04 2.02 2.24 1undA17 PRO 22 HG2 0.06 0.03 0.11 -0.04 2.03 2.20 1undA17 PRO 22 HG3 0.02 0.11 0.13 -0.04 2.03 2.25 1undA17 PRO 22 HD2 -0.34 0.04 0.22 -0.04 3.68 3.56 1undA17 PRO 22 HD3 -0.11 0.21 0.24 -0.04 3.65 3.94 1undA17 GLY 23 H -0.06 0.20 0.19 -0.55 8.43 8.21 1undA17 GLY 23 HA2 -0.02 0.07 0.35 -0.51 4.01 3.90 1undA17 GLY 23 HA3 -0.13 0.15 0.37 -0.51 4.01 3.90 1undA17 TRP 24 H 0.05 0.07 -0.29 -0.55 7.97 7.26 1undA17 TRP 24 HA -0.01 0.11 0.58 -0.75 4.62 4.55 1undA17 TRP 24 HB2 0.00 0.06 0.04 -0.04 3.23 3.28 1undA17 TRP 24 HB3 -0.01 0.02 0.07 -0.04 3.23 3.27 1undA17 TRP 24 HD1 -0.01 -0.01 0.04 -0.04 7.22 7.19 1undA17 TRP 24 HE1 -0.01 0.05 0.03 -0.04 10.20 10.23 1undA17 TRP 24 HE3 0.02 -0.04 -0.36 -0.04 7.59 7.17 1undA17 TRP 24 HZ2 -0.00 0.03 0.01 -0.04 7.44 7.43 1undA17 TRP 24 HZ3 0.02 0.02 -0.06 -0.04 7.13 7.07 1undA17 TRP 24 HH2 0.00 0.04 -0.01 -0.04 7.19 7.18 1undA17 LYS 25 H -1.68 0.13 -0.14 -0.55 8.42 6.17 1undA17 LYS 25 HA -1.16 0.04 0.40 -0.75 4.32 2.85 1undA17 LYS 25 HB2 -2.08 -0.02 0.09 -0.04 1.87 -0.18 1undA17 LYS 25 HB3 -1.06 0.11 0.11 -0.04 1.79 0.91 1undA17 LYS 25 HG2 -0.43 0.00 -0.01 -0.04 1.46 0.98 1undA17 LYS 25 HG3 -0.44 0.06 -0.25 -0.04 1.46 0.78 1undA17 LYS 25 HD2 -0.33 -0.06 0.08 -0.04 1.69 1.34 1undA17 LYS 25 HD3 -0.42 -0.01 0.03 -0.04 1.68 1.24 1undA17 LYS 25 HE2 -0.12 0.00 -0.02 -0.04 2.99 2.82 1undA17 LYS 25 HE3 -0.11 0.02 -0.04 -0.04 2.99 2.82 1undA17 GLN 26 H -0.49 0.42 -0.45 -0.55 8.47 7.41 1undA17 GLN 26 HA -0.62 0.04 0.34 -0.75 4.36 3.37 1undA17 GLN 26 HB2 -0.25 0.06 0.10 -0.04 2.15 2.01 1undA17 GLN 26 HB3 -0.27 -0.06 -0.09 -0.04 2.02 1.56 1undA17 GLN 26 HG2 -1.79 -0.05 -0.07 -0.04 2.40 0.45 1undA17 GLN 26 HG3 -0.60 0.16 -0.26 -0.04 2.39 1.65 1undA17 GLN 26 HE21 -0.27 0.57 -0.11 -0.04 6.97 7.12 1undA17 GLN 26 HE22 -0.11 -0.11 -0.02 -0.04 7.69 7.41 1undA17 LEU 27 H -0.05 0.54 -0.06 -0.55 8.37 8.27 1undA17 LEU 27 HA 0.13 0.01 0.37 -0.75 4.35 4.11 1undA17 LEU 27 HB2 0.06 -0.04 0.10 -0.04 1.64 1.72 1undA17 LEU 27 HB3 0.05 0.13 0.19 -0.04 1.64 1.97 1undA17 LEU 27 HG 0.12 0.14 0.18 -0.04 1.64 2.04 1undA17 LEU 27 HD13 0.05 -0.02 -0.19 -0.04 0.93 0.73 1undA17 LEU 27 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.92 1undA17 GLN 28 H 0.06 0.61 -0.19 -0.55 8.47 8.40 1undA17 GLN 28 HA 0.14 -0.01 0.40 -0.75 4.36 4.13 1undA17 GLN 28 HB2 0.32 0.08 0.09 -0.04 2.15 2.60 1undA17 GLN 28 HB3 0.09 0.07 0.09 -0.04 2.02 2.23 1undA17 GLN 28 HG2 0.25 -0.03 -0.04 -0.04 2.40 2.53 1undA17 GLN 28 HG3 0.33 -0.03 0.03 -0.04 2.39 2.67 1undA17 GLN 28 HE21 0.15 0.03 -0.09 -0.04 6.97 7.03 1undA17 GLN 28 HE22 0.27 -0.01 -0.03 -0.04 7.69 7.88 1undA17 MET 29 H 0.00 0.63 -0.11 -0.55 8.47 8.44 1undA17 MET 29 HA -0.08 -0.01 0.40 -0.75 4.52 4.07 1undA17 MET 29 HB2 0.23 0.16 0.20 -0.04 2.15 2.69 1undA17 MET 29 HB3 -0.09 -0.04 0.01 -0.04 2.03 1.87 1undA17 MET 29 HG2 -0.07 -0.02 0.11 -0.04 2.63 2.61 1undA17 MET 29 HG3 -0.01 -0.04 -0.00 -0.04 2.56 2.46 1undA17 MET 29 HE3 0.01 0.02 -0.01 -0.04 2.10 2.07 1undA17 LYS 30 H 0.21 0.51 -0.21 -0.55 8.42 8.38 1undA17 LYS 30 HA 0.20 0.01 0.38 -0.75 4.32 4.16 1undA17 LYS 30 HB2 0.21 0.13 0.16 -0.04 1.87 2.32 1undA17 LYS 30 HB3 0.28 -0.05 -0.00 -0.04 1.79 1.97 1undA17 LYS 30 HG2 0.60 -0.06 -0.00 -0.04 1.46 1.96 1undA17 LYS 30 HG3 0.63 0.15 0.03 -0.04 1.46 2.23 1undA17 LYS 30 HD2 0.43 -0.04 -0.07 -0.04 1.69 1.97 1undA17 LYS 30 HD3 0.31 -0.00 -0.10 -0.04 1.68 1.85 1undA17 LYS 30 HE2 0.11 -0.02 -0.03 -0.04 2.99 3.01 1undA17 LYS 30 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1undA17 LYS 31 H 0.07 0.52 -0.08 -0.55 8.42 8.37 1undA17 LYS 31 HA 0.04 -0.00 0.44 -0.75 4.32 4.05 1undA17 LYS 31 HB2 0.04 0.14 0.17 -0.04 1.87 2.18 1undA17 LYS 31 HB3 -0.14 -0.09 0.02 -0.04 1.79 1.55 1undA17 LYS 31 HG2 -0.08 -0.05 0.03 -0.04 1.46 1.33 1undA17 LYS 31 HG3 -0.02 0.21 0.10 -0.04 1.46 1.72 1undA17 LYS 31 HD2 -0.24 -0.00 -0.04 -0.04 1.69 1.37 1undA17 LYS 31 HD3 -0.59 -0.03 -0.01 -0.04 1.68 1.01 1undA17 LYS 31 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.86 1undA17 LYS 31 HE3 -0.16 -0.03 -0.03 -0.04 2.99 2.72 1undA17 GLU 32 H 0.07 0.65 -0.10 -0.55 8.60 8.67 1undA17 GLU 32 HA 0.13 -0.10 0.36 -0.75 4.29 3.93 1undA17 GLU 32 HB2 -0.03 0.05 0.16 -0.04 2.09 2.23 1undA17 GLU 32 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.94 1undA17 GLU 32 HG2 0.07 -0.06 0.01 -0.04 2.34 2.32 1undA17 GLU 32 HG3 0.26 0.03 0.02 -0.04 2.34 2.60 1undA17 LYS 33 H -0.22 0.61 0.03 -0.55 8.42 8.28 1undA17 LYS 33 HA -0.16 0.05 0.43 -0.75 4.32 3.89 1undA17 LYS 33 HB2 -0.73 0.11 0.09 -0.04 1.87 1.29 1undA17 LYS 33 HB3 -0.33 -0.07 -0.05 -0.04 1.79 1.30 1undA17 LYS 33 HG2 -1.25 -0.12 -0.12 -0.04 1.46 -0.06 1undA17 LYS 33 HG3 -0.33 0.11 -0.02 -0.04 1.46 1.17 1undA17 LYS 33 HD2 -0.24 -0.05 -0.07 -0.04 1.69 1.29 1undA17 LYS 33 HD3 -0.48 0.07 0.11 -0.04 1.68 1.34 1undA17 LYS 33 HE2 -0.18 -0.10 0.03 -0.04 2.99 2.70 1undA17 LYS 33 HE3 -0.38 -0.05 0.10 -0.04 2.99 2.61 1undA17 GLY 34 H -0.03 0.19 -0.64 -0.55 8.43 7.40 1undA17 GLY 34 HA2 0.05 -0.04 0.33 -0.51 4.01 3.85 1undA17 GLY 34 HA3 0.03 -0.04 0.49 -0.51 4.01 3.98 1undA17 LEU 35 H 0.08 0.41 0.18 -0.55 8.37 8.51 1undA17 LEU 35 HA 0.04 0.16 0.44 -0.75 4.35 4.24 1undA17 LEU 35 HB2 0.05 -0.06 0.19 -0.04 1.64 1.78 1undA17 LEU 35 HB3 0.04 0.12 -0.09 -0.04 1.64 1.66 1undA17 LEU 35 HG 0.09 0.01 -0.13 -0.04 1.64 1.57 1undA17 LEU 35 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.92 1undA17 LEU 35 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.74 1undA17 PHE 36 H 0.16 0.37 0.14 -0.55 8.34 8.46 1undA17 PHE 36 HA 0.00 0.18 0.62 -0.75 4.62 4.67 1undA17 PHE 36 HB2 0.01 0.00 -0.16 -0.04 3.15 2.96 1undA17 PHE 36 HB3 0.01 -0.04 -0.40 -0.04 3.06 2.58 1undA17 PHE 36 HD2 0.02 0.04 -0.02 -0.04 7.28 7.28 1undA17 PHE 36 HE2 0.03 -0.02 -0.01 -0.04 7.38 7.35 1undA17 PHE 36 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27