============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 5 0.840 -8.346 8.693 0.208 -99.200 -91.000 PHE 21 1.000 9.265 -3.160 0.702 -99.200 -91.000 TRP 24 1.040 9.428 -2.245 5.799 -99.200 -91.000 TRP6 24 1.020 8.737 -4.251 4.792 -99.200 -91.000 TRP 26 1.040 16.176 -3.441 -0.201 -99.200 -91.000 TRP6 26 1.020 17.214 -4.191 -2.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ytrA12 LYS 1 HA -0.06 -0.01 0.14 -0.75 4.32 3.64 1ytrA12 LYS 1 HB3 -0.04 -0.02 -0.04 -0.04 1.79 1.65 1ytrA12 LYS 1 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.40 1ytrA12 LYS 1 HD3 -0.03 0.00 -0.13 -0.04 1.68 1.48 1ytrA12 LYS 1 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1ytrA12 LYS 1 HB2 -0.03 -0.01 0.06 -0.04 1.87 1.85 1ytrA12 LYS 1 HG2 -0.04 0.00 0.00 -0.04 1.46 1.38 1ytrA12 LYS 1 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 1ytrA12 LYS 1 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.88 1ytrA12 SER 2 H -0.05 0.11 0.05 -0.55 8.46 8.03 1ytrA12 SER 2 HA -0.06 0.01 0.30 -0.75 4.49 3.99 1ytrA12 SER 2 HB3 -0.04 -0.05 0.09 -0.04 3.93 3.88 1ytrA12 SER 2 HB2 -0.03 0.00 0.14 -0.04 3.95 4.02 1ytrA12 SER 3 H -0.11 0.07 -0.21 -0.55 8.46 7.66 1ytrA12 SER 3 HA -0.34 0.01 0.43 -0.75 4.49 3.83 1ytrA12 SER 3 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.84 1ytrA12 SER 3 HB2 -0.49 -0.01 -0.07 -0.04 3.95 3.34 1ytrA12 ALA 4 H -0.53 0.18 0.23 -0.55 8.40 7.73 1ytrA12 ALA 4 HA -0.28 0.14 0.95 -0.75 4.34 4.40 1ytrA12 ALA 4 HB3 -0.12 0.02 0.09 -0.04 1.41 1.36 1ytrA12 TYR 5 H -0.12 0.19 -0.03 -0.55 8.29 7.78 1ytrA12 TYR 5 HA -0.01 0.24 0.79 -0.75 4.56 4.83 1ytrA12 TYR 5 HB3 -0.01 0.01 0.11 -0.04 2.98 3.06 1ytrA12 TYR 5 HD2 -0.01 0.10 -0.06 -0.04 7.15 7.14 1ytrA12 TYR 5 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.76 1ytrA12 TYR 5 HB2 -0.01 -0.02 0.04 -0.04 3.06 3.03 1ytrA12 SER 6 H 0.03 0.13 -0.08 -0.55 8.46 8.00 1ytrA12 SER 6 HA 0.03 -0.01 0.39 -0.75 4.49 4.14 1ytrA12 SER 6 HB3 -0.00 0.01 0.05 -0.04 3.93 3.94 1ytrA12 SER 6 HB2 0.01 -0.03 -0.09 -0.04 3.95 3.80 1ytrA12 LEU 7 H 0.02 -0.13 0.15 -0.55 8.37 7.86 1ytrA12 LEU 7 HA 0.02 0.30 0.86 -0.75 4.35 4.78 1ytrA12 LEU 7 HB3 0.01 -0.14 0.16 -0.04 1.64 1.64 1ytrA12 LEU 7 HG 0.01 -0.14 -0.17 -0.04 1.64 1.29 1ytrA12 LEU 7 HD13 0.01 0.02 -0.00 -0.04 0.93 0.92 1ytrA12 LEU 7 HD23 0.00 0.01 -0.01 -0.04 0.89 0.86 1ytrA12 LEU 7 HB2 0.02 0.13 0.05 -0.04 1.64 1.79 1ytrA12 GLN 8 H 0.01 -0.18 0.07 -0.55 8.47 7.82 1ytrA12 GLN 8 HA 0.01 0.41 0.97 -0.75 4.36 4.99 1ytrA12 GLN 8 HB3 0.00 -0.39 0.24 -0.04 2.02 1.84 1ytrA12 GLN 8 HG3 0.00 0.17 -0.01 -0.04 2.39 2.52 1ytrA12 GLN 8 HE21 0.00 0.07 0.05 -0.04 6.97 7.05 1ytrA12 GLN 8 HE22 0.00 0.06 0.01 -0.04 7.69 7.72 1ytrA12 GLN 8 HB2 0.00 0.19 -0.02 -0.04 2.15 2.28 1ytrA12 GLN 8 HG2 0.00 -0.27 0.08 -0.04 2.40 2.17 1ytrA12 MET 9 H 0.00 -0.14 0.22 -0.55 8.47 8.00 1ytrA12 MET 9 HA 0.00 0.07 0.44 -0.75 4.52 4.28 1ytrA12 MET 9 HB3 0.00 0.36 0.04 -0.04 2.03 2.39 1ytrA12 MET 9 HG3 0.01 0.04 -0.16 -0.04 2.56 2.40 1ytrA12 MET 9 HE3 0.00 0.00 -0.05 -0.04 2.10 2.02 1ytrA12 MET 9 HB2 0.00 0.06 0.09 -0.04 2.15 2.26 1ytrA12 MET 9 HG2 0.00 -0.11 -0.20 -0.04 2.63 2.29 1ytrA12 GLY 10 H 0.00 0.12 0.14 -0.55 8.43 8.14 1ytrA12 GLY 10 HA2 0.01 0.29 0.87 -0.51 4.01 4.67 1ytrA12 GLY 10 HA3 0.01 0.14 0.40 -0.51 4.01 4.05 1ytrA12 ALA 11 H 0.00 -0.18 -0.24 -0.55 8.40 7.44 1ytrA12 ALA 11 HA 0.00 0.22 0.47 -0.75 4.34 4.28 1ytrA12 ALA 11 HB3 0.00 0.04 -0.08 -0.04 1.41 1.33 1ytrA12 THR 12 H 0.00 -0.04 0.16 -0.55 8.28 7.85 1ytrA12 THR 12 HA -0.00 0.28 0.61 -0.75 4.39 4.52 1ytrA12 THR 12 HB 0.01 0.18 0.11 -0.04 4.32 4.58 1ytrA12 THR 12 HG23 0.00 0.05 0.06 -0.04 1.22 1.30 1ytrA12 ALA 13 H -0.00 -0.08 -0.06 -0.55 8.40 7.71 1ytrA12 ALA 13 HA -0.01 0.11 0.34 -0.75 4.34 4.03 1ytrA12 ALA 13 HB3 -0.00 0.07 0.05 -0.04 1.41 1.49 1ytrA12 ILE 14 H -0.00 -0.06 -0.70 -0.55 8.25 6.93 1ytrA12 ILE 14 HA -0.00 0.08 0.27 -0.75 4.18 3.77 1ytrA12 ILE 14 HB -0.01 0.30 0.00 -0.04 1.89 2.15 1ytrA12 ILE 14 HG13 0.01 0.01 -0.04 -0.04 1.21 1.15 1ytrA12 ILE 14 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 1ytrA12 ILE 14 HD13 0.00 -0.04 -0.25 -0.04 0.88 0.55 1ytrA12 ILE 14 HG12 0.01 0.07 -0.03 -0.04 1.49 1.49 1ytrA12 LYS 15 H -0.02 0.37 -0.26 -0.55 8.42 7.96 1ytrA12 LYS 15 HA -0.04 0.04 0.43 -0.75 4.32 4.00 1ytrA12 LYS 15 HB3 -0.02 0.01 0.18 -0.04 1.79 1.92 1ytrA12 LYS 15 HG3 -0.02 0.03 0.08 -0.04 1.46 1.52 1ytrA12 LYS 15 HD3 -0.03 -0.04 -0.22 -0.04 1.68 1.36 1ytrA12 LYS 15 HE3 -0.00 -0.00 -0.05 -0.04 2.99 2.89 1ytrA12 LYS 15 HB2 -0.03 -0.01 0.10 -0.04 1.87 1.90 1ytrA12 LYS 15 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.38 1ytrA12 LYS 15 HD2 -0.03 -0.02 -0.67 -0.04 1.69 0.94 1ytrA12 LYS 15 HE2 -0.01 0.02 -0.08 -0.04 2.99 2.88 1ytrA12 GLN 16 H -0.02 0.23 -0.19 -0.55 8.47 7.94 1ytrA12 GLN 16 HA -0.04 0.01 0.36 -0.75 4.36 3.94 1ytrA12 GLN 16 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 1ytrA12 GLN 16 HG3 -0.02 -0.03 0.06 -0.04 2.39 2.36 1ytrA12 GLN 16 HE21 -0.00 -0.12 -0.16 -0.04 6.97 6.64 1ytrA12 GLN 16 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 1ytrA12 GLN 16 HB2 -0.03 0.17 0.12 -0.04 2.15 2.37 1ytrA12 GLN 16 HG2 -0.02 0.02 0.01 -0.04 2.40 2.37 1ytrA12 VAL 17 H -0.04 0.45 -0.58 -0.55 8.24 7.53 1ytrA12 VAL 17 HA -0.09 0.01 0.35 -0.75 4.13 3.64 1ytrA12 VAL 17 HB -0.02 0.17 0.17 -0.04 2.12 2.40 1ytrA12 VAL 17 HG13 0.10 -0.02 -0.05 -0.04 0.97 0.95 1ytrA12 VAL 17 HG23 0.00 -0.04 0.07 -0.04 0.95 0.94 1ytrA12 LYS 18 H -0.06 0.51 -0.13 -0.55 8.42 8.18 1ytrA12 LYS 18 HA -0.06 0.04 0.49 -0.75 4.32 4.03 1ytrA12 LYS 18 HB3 -0.09 0.19 0.21 -0.04 1.79 2.05 1ytrA12 LYS 18 HG3 -0.09 -0.02 -0.02 -0.04 1.46 1.29 1ytrA12 LYS 18 HD3 -0.05 -0.03 -0.23 -0.04 1.68 1.33 1ytrA12 LYS 18 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1ytrA12 LYS 18 HB2 -0.19 -0.03 0.11 -0.04 1.87 1.73 1ytrA12 LYS 18 HG2 -0.07 -0.06 -0.17 -0.04 1.46 1.12 1ytrA12 LYS 18 HD2 -0.05 0.05 -0.06 -0.04 1.69 1.58 1ytrA12 LYS 18 HE2 -0.06 -0.00 0.02 -0.04 2.99 2.91 1ytrA12 LYS 19 H -0.06 0.27 -0.28 -0.55 8.42 7.80 1ytrA12 LYS 19 HA -0.05 0.02 0.44 -0.75 4.32 3.99 1ytrA12 LYS 19 HB3 -0.05 0.02 0.23 -0.04 1.79 1.95 1ytrA12 LYS 19 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.38 1ytrA12 LYS 19 HD3 -0.08 -0.06 -0.30 -0.04 1.68 1.21 1ytrA12 LYS 19 HE3 -0.06 -0.05 -0.07 -0.04 2.99 2.77 1ytrA12 LYS 19 HB2 -0.04 -0.05 0.11 -0.04 1.87 1.85 1ytrA12 LYS 19 HG2 -0.05 -0.03 0.07 -0.04 1.46 1.41 1ytrA12 LYS 19 HD2 -0.09 0.30 -0.25 -0.04 1.69 1.61 1ytrA12 LYS 19 HE2 -0.05 -0.09 0.02 -0.04 2.99 2.83 1ytrA12 LEU 20 H -0.15 0.37 -0.61 -0.55 8.37 7.43 1ytrA12 LEU 20 HA -0.20 0.15 0.79 -0.75 4.35 4.33 1ytrA12 LEU 20 HB3 -0.23 0.04 0.06 -0.04 1.64 1.47 1ytrA12 LEU 20 HG -0.91 0.27 -0.05 -0.04 1.64 0.92 1ytrA12 LEU 20 HD13 -1.49 -0.03 -0.10 -0.04 0.93 -0.74 1ytrA12 LEU 20 HD23 -0.27 -0.04 0.01 -0.04 0.89 0.54 1ytrA12 LEU 20 HB2 -0.25 -0.05 0.09 -0.04 1.64 1.39 1ytrA12 PHE 21 H -0.08 0.28 -0.16 -0.55 8.34 7.83 1ytrA12 PHE 21 HA -0.52 0.05 0.63 -0.75 4.62 4.03 1ytrA12 PHE 21 HB3 -0.09 0.01 0.01 -0.04 3.06 2.95 1ytrA12 PHE 21 HD2 -0.15 0.14 -0.06 -0.04 7.28 7.17 1ytrA12 PHE 21 HE2 0.22 -0.02 -0.05 -0.04 7.38 7.49 1ytrA12 PHE 21 HZ 0.49 -0.02 -0.03 -0.04 7.32 7.71 1ytrA12 PHE 21 HB2 -0.22 0.06 0.32 -0.04 3.15 3.27 1ytrA12 LYS 22 H -0.03 0.27 -0.28 -0.55 8.42 7.82 1ytrA12 LYS 22 HA 0.05 0.04 0.35 -0.75 4.32 4.01 1ytrA12 LYS 22 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 1ytrA12 LYS 22 HG3 -0.04 -0.05 -0.12 -0.04 1.46 1.20 1ytrA12 LYS 22 HD3 -0.01 0.02 -0.52 -0.04 1.68 1.14 1ytrA12 LYS 22 HE3 -0.03 -0.04 0.07 -0.04 2.99 2.95 1ytrA12 LYS 22 HB2 0.01 -0.03 0.05 -0.04 1.87 1.86 1ytrA12 LYS 22 HG2 -0.03 -0.06 0.06 -0.04 1.46 1.40 1ytrA12 LYS 22 HD2 -0.08 -0.24 -0.29 -0.04 1.69 1.04 1ytrA12 LYS 22 HE2 -0.02 -0.11 -0.04 -0.04 2.99 2.79 1ytrA12 LYS 23 H -0.03 0.08 -0.90 -0.55 8.42 7.02 1ytrA12 LYS 23 HA 0.08 0.15 0.80 -0.75 4.32 4.60 1ytrA12 LYS 23 HB3 0.03 -0.03 -0.05 -0.04 1.79 1.70 1ytrA12 LYS 23 HG3 0.05 0.11 0.02 -0.04 1.46 1.60 1ytrA12 LYS 23 HD3 0.13 -0.06 -0.02 -0.04 1.68 1.68 1ytrA12 LYS 23 HE3 -0.01 0.02 0.02 -0.04 2.99 2.97 1ytrA12 LYS 23 HB2 0.10 -0.06 0.05 -0.04 1.87 1.92 1ytrA12 LYS 23 HG2 -0.08 -0.03 0.02 -0.04 1.46 1.33 1ytrA12 LYS 23 HD2 0.11 -0.02 0.02 -0.04 1.69 1.76 1ytrA12 LYS 23 HE2 0.03 -0.05 0.01 -0.04 2.99 2.93 1ytrA12 TRP 24 H 0.16 0.02 -0.11 -0.55 7.97 7.50 1ytrA12 TRP 24 HA -0.04 0.00 0.54 -0.75 4.62 4.37 1ytrA12 TRP 24 HB3 -0.15 -0.01 0.00 -0.04 3.23 3.04 1ytrA12 TRP 24 HD1 -0.10 -0.03 -0.14 -0.04 7.22 6.91 1ytrA12 TRP 24 HE1 -0.11 -0.04 -0.01 -0.04 10.20 10.00 1ytrA12 TRP 24 HE3 -1.89 -0.00 -0.02 -0.04 7.59 5.64 1ytrA12 TRP 24 HZ2 -0.11 -0.02 -0.02 -0.04 7.44 7.25 1ytrA12 TRP 24 HZ3 -0.26 -0.03 -0.03 -0.04 7.13 6.77 1ytrA12 TRP 24 HH2 -0.07 -0.04 -0.02 -0.04 7.19 7.02 1ytrA12 TRP 24 HB2 -0.24 0.01 0.26 -0.04 3.23 3.21 1ytrA12 GLY 25 H 0.12 0.12 0.21 -0.55 8.43 8.34 1ytrA12 GLY 25 HA2 0.21 0.14 0.82 -0.51 4.01 4.66 1ytrA12 GLY 25 HA3 0.13 0.02 0.29 -0.51 4.01 3.94 1ytrA12 TRP 26 H 0.34 0.13 0.05 -0.55 7.97 7.93 1ytrA12 TRP 26 HA 0.06 0.22 0.62 -0.75 4.62 4.77 1ytrA12 TRP 26 HB3 0.06 0.00 0.06 -0.04 3.23 3.31 1ytrA12 TRP 26 HD1 0.21 0.05 -0.21 -0.04 7.22 7.22 1ytrA12 TRP 26 HE1 0.24 -0.01 -0.04 -0.04 10.20 10.35 1ytrA12 TRP 26 HE3 0.05 -0.00 0.01 -0.04 7.59 7.60 1ytrA12 TRP 26 HZ2 0.07 -0.01 -0.01 -0.04 7.44 7.45 1ytrA12 TRP 26 HZ3 0.03 -0.01 0.00 -0.04 7.13 7.11 1ytrA12 TRP 26 HH2 0.03 -0.01 -0.00 -0.04 7.19 7.17 1ytrA12 TRP 26 HB2 0.10 0.04 0.04 -0.04 3.23 3.37