============================================================================= 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 2.381 -9.960 -0.849 -99.200 -91.000 PHE 7 1.000 -3.907 -2.273 0.186 -99.200 -91.000 PHE 11 1.000 -0.451 -2.772 2.074 -99.200 -91.000 PHE 18 1.000 -2.264 1.703 -2.153 -99.200 -91.000 TRP 24 1.040 6.035 8.917 -3.840 -99.200 -91.000 TRP6 24 1.020 6.894 8.069 -1.769 -99.200 -91.000 PHE 36 1.000 12.767 0.468 -0.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1undA1 TYR 1 H -0.07 0.00 0.01 -0.55 8.29 7.68 1undA1 TYR 1 HA 0.00 -0.07 0.09 -0.75 4.56 3.83 1undA1 TYR 1 HB2 0.03 -0.02 0.11 -0.04 3.06 3.13 1undA1 TYR 1 HB3 0.03 -0.02 0.04 -0.04 2.98 2.99 1undA1 TYR 1 HD2 0.05 -0.04 0.01 -0.04 7.15 7.13 1undA1 TYR 1 HE2 0.08 0.04 -0.05 -0.04 6.85 6.89 1undA1 LEU 2 H -0.10 0.27 -0.01 -0.55 8.37 7.98 1undA1 LEU 2 HA -0.02 0.00 0.48 -0.75 4.35 4.06 1undA1 LEU 2 HB2 -0.02 -0.08 -0.01 -0.04 1.64 1.49 1undA1 LEU 2 HB3 -0.07 0.23 -0.04 -0.04 1.64 1.72 1undA1 LEU 2 HG -0.05 -0.06 -0.14 -0.04 1.64 1.35 1undA1 LEU 2 HD13 0.08 0.03 -0.20 -0.04 0.93 0.79 1undA1 LEU 2 HD23 -0.46 0.03 -0.20 -0.04 0.89 0.22 1undA1 SER 3 H -0.03 0.16 0.12 -0.55 8.46 8.17 1undA1 SER 3 HA -0.09 0.10 0.43 -0.75 4.49 4.18 1undA1 SER 3 HB2 -0.03 -0.10 0.14 -0.04 3.95 3.92 1undA1 SER 3 HB3 -0.05 0.00 0.14 -0.04 3.93 3.99 1undA1 GLU 4 H -0.14 0.20 0.21 -0.55 8.60 8.32 1undA1 GLU 4 HA -0.42 0.16 0.37 -0.75 4.29 3.65 1undA1 GLU 4 HB2 -0.13 -0.01 0.12 -0.04 2.09 2.02 1undA1 GLU 4 HB3 -0.23 0.02 0.11 -0.04 1.99 1.84 1undA1 GLU 4 HG2 -0.20 -0.04 0.15 -0.04 2.34 2.21 1undA1 GLU 4 HG3 -0.18 0.05 0.07 -0.04 2.34 2.24 1undA1 GLN 5 H -0.05 0.03 -0.31 -0.55 8.47 7.59 1undA1 GLN 5 HA 0.01 0.14 0.67 -0.75 4.36 4.42 1undA1 GLN 5 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.13 1undA1 GLN 5 HB3 -0.01 0.10 -0.01 -0.04 2.02 2.06 1undA1 GLN 5 HG2 -0.02 0.07 0.01 -0.04 2.40 2.43 1undA1 GLN 5 HG3 -0.01 0.05 0.03 -0.04 2.39 2.41 1undA1 GLN 5 HE21 -0.03 0.06 -0.18 -0.04 6.97 6.78 1undA1 GLN 5 HE22 -0.06 0.03 -0.09 -0.04 7.69 7.53 1undA1 ASP 6 H -0.01 0.02 -0.12 -0.55 8.40 7.74 1undA1 ASP 6 HA 0.01 0.10 0.42 -0.75 4.63 4.40 1undA1 ASP 6 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.70 1undA1 ASP 6 HB3 0.01 0.10 -0.05 -0.04 2.70 2.73 1undA1 PHE 7 H 0.06 0.48 -0.41 -0.55 8.34 7.92 1undA1 PHE 7 HA -0.16 0.08 0.38 -0.75 4.62 4.16 1undA1 PHE 7 HB2 -0.44 0.13 -0.06 -0.04 3.15 2.74 1undA1 PHE 7 HB3 -0.33 -0.02 0.04 -0.04 3.06 2.71 1undA1 PHE 7 HD2 -0.96 0.07 -0.04 -0.04 7.28 6.31 1undA1 PHE 7 HE2 -0.94 -0.03 -0.14 -0.04 7.38 6.23 1undA1 PHE 7 HZ -2.77 0.01 -0.09 -0.04 7.32 4.42 1undA1 VAL 8 H 0.14 0.34 -0.21 -0.55 8.24 7.96 1undA1 VAL 8 HA -0.17 -0.06 0.30 -0.75 4.13 3.45 1undA1 VAL 8 HB 0.04 0.06 0.28 -0.04 2.12 2.45 1undA1 VAL 8 HG13 0.00 0.03 -0.00 -0.04 0.97 0.95 1undA1 VAL 8 HG23 0.08 -0.02 0.06 -0.04 0.95 1.04 1undA1 SER 9 H 0.01 0.35 -0.41 -0.55 8.46 7.86 1undA1 SER 9 HA -0.00 0.02 0.40 -0.75 4.49 4.15 1undA1 SER 9 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 1undA1 SER 9 HB3 0.02 0.13 0.13 -0.04 3.93 4.17 1undA1 VAL 10 H 0.05 0.46 -0.10 -0.55 8.24 8.09 1undA1 VAL 10 HA 0.00 0.06 0.50 -0.75 4.13 3.94 1undA1 VAL 10 HB 0.20 0.05 0.15 -0.04 2.12 2.47 1undA1 VAL 10 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 1undA1 VAL 10 HG23 0.04 -0.02 -0.00 -0.04 0.95 0.93 1undA1 PHE 11 H 0.09 0.53 -0.03 -0.55 8.34 8.38 1undA1 PHE 11 HA -0.21 0.10 0.45 -0.75 4.62 4.21 1undA1 PHE 11 HB2 -0.77 0.04 -0.14 -0.04 3.15 2.24 1undA1 PHE 11 HB3 -0.53 -0.09 -0.12 -0.04 3.06 2.27 1undA1 PHE 11 HD2 -0.38 0.01 -0.07 -0.04 7.28 6.80 1undA1 PHE 11 HE2 -0.02 -0.03 -0.19 -0.04 7.38 7.11 1undA1 PHE 11 HZ 0.03 0.00 -0.09 -0.04 7.32 7.23 1undA1 GLY 12 H -0.02 0.45 -0.08 -0.55 8.43 8.23 1undA1 GLY 12 HA2 -0.03 0.08 0.37 -0.51 4.01 3.92 1undA1 GLY 12 HA3 -0.02 0.07 0.28 -0.51 4.01 3.83 1undA1 ILE 13 H -0.04 0.09 -0.10 -0.55 8.25 7.65 1undA1 ILE 13 HA 0.01 0.16 0.63 -0.75 4.18 4.24 1undA1 ILE 13 HB 0.07 -0.19 0.11 -0.04 1.89 1.84 1undA1 ILE 13 HG12 0.17 0.01 -0.14 -0.04 1.49 1.50 1undA1 ILE 13 HG13 0.03 0.13 -0.33 -0.04 1.21 1.00 1undA1 ILE 13 HG23 0.03 0.05 -0.18 -0.04 0.93 0.79 1undA1 ILE 13 HD13 -0.23 -0.00 -0.33 -0.04 0.88 0.27 1undA1 THR 14 H 0.06 0.15 0.16 -0.55 8.28 8.10 1undA1 THR 14 HA 0.04 0.26 0.83 -0.75 4.39 4.76 1undA1 THR 14 HB 0.03 0.13 0.16 -0.04 4.32 4.61 1undA1 THR 14 HG23 0.03 0.05 0.00 -0.04 1.22 1.26 1undA1 ARG 15 H 0.07 0.23 0.17 -0.55 8.46 8.37 1undA1 ARG 15 HA 0.13 0.14 0.46 -0.75 4.34 4.31 1undA1 ARG 15 HB2 0.01 0.03 0.17 -0.04 1.90 2.07 1undA1 ARG 15 HB3 0.01 0.05 0.02 -0.04 1.80 1.83 1undA1 ARG 15 HG2 -0.07 0.03 0.07 -0.04 1.67 1.66 1undA1 ARG 15 HG3 -0.18 0.03 0.08 -0.04 1.67 1.57 1undA1 ARG 15 HD2 -0.08 -0.03 0.01 -0.04 3.22 3.09 1undA1 ARG 15 HD3 -0.05 0.03 -0.01 -0.04 3.22 3.15 1undA1 GLY 16 H 0.06 0.01 -0.20 -0.55 8.43 7.75 1undA1 GLY 16 HA2 0.04 0.07 0.26 -0.51 4.01 3.87 1undA1 GLY 16 HA3 0.04 0.15 0.39 -0.51 4.01 4.08 1undA1 GLN 17 H 0.07 -0.01 -0.13 -0.55 8.47 7.85 1undA1 GLN 17 HA 0.03 0.11 0.36 -0.75 4.36 4.11 1undA1 GLN 17 HB2 0.04 0.00 0.11 -0.04 2.15 2.26 1undA1 GLN 17 HB3 0.07 -0.09 0.14 -0.04 2.02 2.10 1undA1 GLN 17 HG2 0.03 0.04 -0.12 -0.04 2.40 2.31 1undA1 GLN 17 HG3 0.01 0.02 0.05 -0.04 2.39 2.44 1undA1 GLN 17 HE21 0.04 -0.10 0.04 -0.04 6.97 6.91 1undA1 GLN 17 HE22 0.02 0.10 0.04 -0.04 7.69 7.81 1undA1 PHE 18 H 0.23 0.47 -0.26 -0.55 8.34 8.23 1undA1 PHE 18 HA 0.01 0.04 0.39 -0.75 4.62 4.31 1undA1 PHE 18 HB2 0.12 0.01 0.02 -0.04 3.15 3.25 1undA1 PHE 18 HB3 0.12 0.02 0.12 -0.04 3.06 3.28 1undA1 PHE 18 HD2 0.07 0.02 -0.14 -0.04 7.28 7.19 1undA1 PHE 18 HE2 0.13 0.02 -0.03 -0.04 7.38 7.45 1undA1 PHE 18 HZ 0.15 0.05 -0.08 -0.04 7.32 7.40 1undA1 ALA 19 H 0.20 0.40 -0.17 -0.55 8.40 8.28 1undA1 ALA 19 HA 0.01 0.02 0.38 -0.75 4.34 4.00 1undA1 ALA 19 HB3 0.06 -0.00 0.13 -0.04 1.41 1.56 1undA1 ALA 20 H 0.00 0.13 -0.61 -0.55 8.40 7.38 1undA1 ALA 20 HA -0.03 0.04 0.61 -0.75 4.34 4.20 1undA1 ALA 20 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 1undA1 LEU 21 H -0.11 0.36 -0.02 -0.55 8.37 8.06 1undA1 LEU 21 HA -0.13 -0.01 0.42 -0.75 4.35 3.87 1undA1 LEU 21 HB2 -0.31 0.15 0.16 -0.04 1.64 1.60 1undA1 LEU 21 HB3 -0.33 -0.08 0.01 -0.04 1.64 1.19 1undA1 LEU 21 HG -0.07 0.10 0.03 -0.04 1.64 1.66 1undA1 LEU 21 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.71 1undA1 LEU 21 HD23 -0.11 -0.02 0.03 -0.04 0.89 0.75 1undA1 PRO 22 HA -0.09 0.13 0.44 -0.51 4.44 4.41 1undA1 PRO 22 HB2 -0.68 -0.26 0.11 -0.04 2.28 1.40 1undA1 PRO 22 HB3 0.10 0.05 0.15 -0.04 2.02 2.28 1undA1 PRO 22 HG2 0.06 0.04 0.12 -0.04 2.03 2.20 1undA1 PRO 22 HG3 0.02 0.11 0.14 -0.04 2.03 2.26 1undA1 PRO 22 HD2 -0.30 0.05 0.23 -0.04 3.68 3.61 1undA1 PRO 22 HD3 -0.10 0.20 0.24 -0.04 3.65 3.95 1undA1 GLY 23 H -0.05 0.20 0.20 -0.55 8.43 8.23 1undA1 GLY 23 HA2 -0.02 0.08 0.35 -0.51 4.01 3.91 1undA1 GLY 23 HA3 -0.14 0.16 0.38 -0.51 4.01 3.89 1undA1 TRP 24 H 0.08 0.07 -0.28 -0.55 7.97 7.30 1undA1 TRP 24 HA -0.00 0.11 0.60 -0.75 4.62 4.58 1undA1 TRP 24 HB2 0.01 0.05 0.03 -0.04 3.23 3.29 1undA1 TRP 24 HB3 -0.00 0.02 0.07 -0.04 3.23 3.28 1undA1 TRP 24 HD1 -0.01 -0.01 0.04 -0.04 7.22 7.20 1undA1 TRP 24 HE1 -0.00 0.05 0.03 -0.04 10.20 10.24 1undA1 TRP 24 HE3 0.05 -0.05 -0.35 -0.04 7.59 7.20 1undA1 TRP 24 HZ2 0.01 0.03 0.00 -0.04 7.44 7.44 1undA1 TRP 24 HZ3 0.08 0.02 -0.06 -0.04 7.13 7.12 1undA1 TRP 24 HH2 0.03 0.04 -0.02 -0.04 7.19 7.20 1undA1 LYS 25 H -1.51 0.13 -0.16 -0.55 8.42 6.33 1undA1 LYS 25 HA -1.32 0.04 0.39 -0.75 4.32 2.68 1undA1 LYS 25 HB2 -1.88 -0.02 0.10 -0.04 1.87 0.03 1undA1 LYS 25 HB3 -0.95 0.11 0.11 -0.04 1.79 1.02 1undA1 LYS 25 HG2 -0.39 0.01 -0.00 -0.04 1.46 1.03 1undA1 LYS 25 HG3 -0.41 0.05 -0.24 -0.04 1.46 0.83 1undA1 LYS 25 HD2 -0.17 0.04 -0.02 -0.04 1.69 1.50 1undA1 LYS 25 HD3 -0.38 -0.07 0.10 -0.04 1.68 1.29 1undA1 LYS 25 HE2 -0.51 -0.03 0.02 -0.04 2.99 2.42 1undA1 LYS 25 HE3 -0.13 0.02 0.00 -0.04 2.99 2.85 1undA1 GLN 26 H -0.46 0.43 -0.44 -0.55 8.47 7.45 1undA1 GLN 26 HA -0.56 0.03 0.34 -0.75 4.36 3.41 1undA1 GLN 26 HB2 -0.27 0.08 0.12 -0.04 2.15 2.03 1undA1 GLN 26 HB3 -0.34 -0.06 -0.06 -0.04 2.02 1.51 1undA1 GLN 26 HG2 -1.90 -0.06 -0.07 -0.04 2.40 0.33 1undA1 GLN 26 HG3 -0.62 0.17 -0.24 -0.04 2.39 1.67 1undA1 GLN 26 HE21 -0.30 0.57 -0.12 -0.04 6.97 7.08 1undA1 GLN 26 HE22 -0.15 -0.09 -0.02 -0.04 7.69 7.39 1undA1 LEU 27 H -0.03 0.54 -0.06 -0.55 8.37 8.27 1undA1 LEU 27 HA 0.15 0.01 0.37 -0.75 4.35 4.12 1undA1 LEU 27 HB2 0.08 -0.04 0.10 -0.04 1.64 1.74 1undA1 LEU 27 HB3 0.06 0.12 0.18 -0.04 1.64 1.97 1undA1 LEU 27 HG 0.14 0.14 0.16 -0.04 1.64 2.05 1undA1 LEU 27 HD13 0.05 -0.02 -0.20 -0.04 0.93 0.72 1undA1 LEU 27 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.93 1undA1 GLN 28 H 0.08 0.62 -0.22 -0.55 8.47 8.42 1undA1 GLN 28 HA 0.17 -0.04 0.41 -0.75 4.36 4.15 1undA1 GLN 28 HB2 0.44 0.02 0.08 -0.04 2.15 2.64 1undA1 GLN 28 HB3 0.04 0.10 0.17 -0.04 2.02 2.29 1undA1 GLN 28 HG2 0.38 -0.06 -0.03 -0.04 2.40 2.65 1undA1 GLN 28 HG3 0.58 -0.03 -0.01 -0.04 2.39 2.89 1undA1 GLN 28 HE21 0.09 0.11 -0.35 -0.04 6.97 6.77 1undA1 GLN 28 HE22 0.04 0.00 -0.06 -0.04 7.69 7.63 1undA1 MET 29 H 0.09 0.62 -0.10 -0.55 8.47 8.53 1undA1 MET 29 HA 0.03 0.01 0.39 -0.75 4.52 4.19 1undA1 MET 29 HB2 0.47 0.12 0.16 -0.04 2.15 2.86 1undA1 MET 29 HB3 0.14 -0.03 -0.00 -0.04 2.03 2.09 1undA1 MET 29 HG2 0.00 -0.03 0.03 -0.04 2.63 2.58 1undA1 MET 29 HG3 0.01 0.18 0.10 -0.04 2.56 2.81 1undA1 MET 29 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 1undA1 LYS 30 H 0.35 0.51 -0.14 -0.55 8.42 8.58 1undA1 LYS 30 HA 0.48 0.00 0.39 -0.75 4.32 4.44 1undA1 LYS 30 HB2 0.23 0.11 0.18 -0.04 1.87 2.35 1undA1 LYS 30 HB3 0.23 -0.05 0.00 -0.04 1.79 1.93 1undA1 LYS 30 HG2 0.53 0.14 0.03 -0.04 1.46 2.12 1undA1 LYS 30 HG3 0.27 -0.05 -0.03 -0.04 1.46 1.61 1undA1 LYS 30 HD2 0.13 -0.03 -0.01 -0.04 1.69 1.74 1undA1 LYS 30 HD3 0.29 -0.00 -0.02 -0.04 1.68 1.91 1undA1 LYS 30 HE2 -0.11 0.01 -0.05 -0.04 2.99 2.80 1undA1 LYS 30 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 1undA1 LYS 31 H 0.15 0.64 -0.07 -0.55 8.42 8.60 1undA1 LYS 31 HA 0.13 0.03 0.42 -0.75 4.32 4.15 1undA1 LYS 31 HB2 0.05 0.16 0.17 -0.04 1.87 2.21 1undA1 LYS 31 HB3 -0.02 -0.21 0.03 -0.04 1.79 1.55 1undA1 LYS 31 HG2 0.07 0.10 0.09 -0.04 1.46 1.68 1undA1 LYS 31 HG3 -0.04 -0.05 -0.01 -0.04 1.46 1.33 1undA1 LYS 31 HD2 0.07 -0.02 -0.02 -0.04 1.69 1.68 1undA1 LYS 31 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1undA1 LYS 31 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1undA1 LYS 31 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1undA1 GLU 32 H 0.14 0.65 -0.12 -0.55 8.60 8.72 1undA1 GLU 32 HA 0.18 -0.11 0.35 -0.75 4.29 3.96 1undA1 GLU 32 HB2 0.04 0.12 0.18 -0.04 2.09 2.38 1undA1 GLU 32 HB3 0.02 0.01 -0.05 -0.04 1.99 1.92 1undA1 GLU 32 HG2 0.34 -0.02 0.03 -0.04 2.34 2.65 1undA1 GLU 32 HG3 0.14 -0.05 -0.10 -0.04 2.34 2.29 1undA1 LYS 33 H -0.01 0.47 -0.17 -0.55 8.42 8.16 1undA1 LYS 33 HA -0.02 0.04 0.45 -0.75 4.32 4.03 1undA1 LYS 33 HB2 0.00 0.12 0.10 -0.04 1.87 2.05 1undA1 LYS 33 HB3 0.09 -0.05 -0.02 -0.04 1.79 1.77 1undA1 LYS 33 HG2 -0.42 -0.08 -0.05 -0.04 1.46 0.86 1undA1 LYS 33 HG3 -0.19 0.00 0.02 -0.04 1.46 1.26 1undA1 LYS 33 HD2 -0.32 -0.07 -0.08 -0.04 1.69 1.18 1undA1 LYS 33 HD3 -0.89 0.15 0.01 -0.04 1.68 0.90 1undA1 LYS 33 HE2 -0.71 -0.03 -0.01 -0.04 2.99 2.19 1undA1 LYS 33 HE3 -1.45 -0.10 -0.19 -0.04 2.99 1.20 1undA1 GLY 34 H 0.17 0.14 -0.57 -0.55 8.43 7.62 1undA1 GLY 34 HA2 0.11 -0.06 0.36 -0.51 4.01 3.91 1undA1 GLY 34 HA3 0.11 0.01 0.59 -0.51 4.01 4.21 1undA1 LEU 35 H 0.10 0.31 0.19 -0.55 8.37 8.42 1undA1 LEU 35 HA 0.09 0.11 0.43 -0.75 4.35 4.22 1undA1 LEU 35 HB2 0.06 -0.06 0.18 -0.04 1.64 1.78 1undA1 LEU 35 HB3 0.04 0.12 -0.08 -0.04 1.64 1.69 1undA1 LEU 35 HG 0.05 0.17 -0.14 -0.04 1.64 1.68 1undA1 LEU 35 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.89 1undA1 LEU 35 HD23 0.01 -0.04 -0.15 -0.04 0.89 0.67 1undA1 PHE 36 H 0.18 0.38 -0.08 -0.55 8.34 8.27 1undA1 PHE 36 HA 0.06 0.01 -0.09 -0.75 4.62 3.85 1undA1 PHE 36 HB2 0.03 0.01 -0.15 -0.04 3.15 3.00 1undA1 PHE 36 HB3 0.03 0.21 0.20 -0.04 3.06 3.46 1undA1 PHE 36 HD2 0.05 0.03 0.01 -0.04 7.28 7.33 1undA1 PHE 36 HE2 0.07 -0.02 -0.00 -0.04 7.38 7.39 1undA1 PHE 36 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.29