============================================================================= 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 2.131 -8.069 -0.927 -99.200 -91.000 PHE 7 1.000 -3.696 -2.456 0.259 -99.200 -91.000 PHE 11 1.000 -0.599 -2.386 1.904 -99.200 -91.000 PHE 18 1.000 -2.274 1.596 -2.002 -99.200 -91.000 TRP 24 1.040 5.566 9.324 -3.991 -99.200 -91.000 TRP6 24 1.020 6.517 8.610 -1.911 -99.200 -91.000 PHE 36 1.000 13.099 -6.850 -1.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1undA15 TYR 1 H 0.05 0.00 0.02 -0.55 8.29 7.81 1undA15 TYR 1 HA 0.04 -0.06 0.09 -0.75 4.56 3.88 1undA15 TYR 1 HB2 0.06 -0.01 0.10 -0.04 3.06 3.17 1undA15 TYR 1 HB3 0.07 -0.02 0.04 -0.04 2.98 3.02 1undA15 TYR 1 HD2 0.09 -0.04 -0.02 -0.04 7.15 7.14 1undA15 TYR 1 HE2 0.14 0.03 -0.04 -0.04 6.85 6.93 1undA15 LEU 2 H -0.14 0.30 -0.01 -0.55 8.37 7.97 1undA15 LEU 2 HA -0.07 0.01 0.50 -0.75 4.35 4.05 1undA15 LEU 2 HB2 -0.09 -0.06 -0.01 -0.04 1.64 1.44 1undA15 LEU 2 HB3 -0.19 0.24 -0.11 -0.04 1.64 1.53 1undA15 LEU 2 HG -0.10 -0.06 -0.16 -0.04 1.64 1.28 1undA15 LEU 2 HD13 -0.04 0.04 -0.18 -0.04 0.93 0.71 1undA15 LEU 2 HD23 -0.91 0.02 -0.18 -0.04 0.89 -0.22 1undA15 SER 3 H -0.06 0.16 0.13 -0.55 8.46 8.15 1undA15 SER 3 HA -0.11 0.11 0.45 -0.75 4.49 4.18 1undA15 SER 3 HB2 -0.07 0.00 0.16 -0.04 3.95 3.99 1undA15 SER 3 HB3 -0.05 0.13 0.17 -0.04 3.93 4.14 1undA15 GLU 4 H -0.18 0.20 0.21 -0.55 8.60 8.29 1undA15 GLU 4 HA -0.57 0.16 0.33 -0.75 4.29 3.46 1undA15 GLU 4 HB2 -0.19 -0.02 0.13 -0.04 2.09 1.97 1undA15 GLU 4 HB3 -0.30 0.01 0.08 -0.04 1.99 1.74 1undA15 GLU 4 HG2 -0.24 0.04 0.07 -0.04 2.34 2.17 1undA15 GLU 4 HG3 -0.51 0.06 0.09 -0.04 2.34 1.95 1undA15 GLN 5 H -0.10 0.02 -0.36 -0.55 8.47 7.48 1undA15 GLN 5 HA -0.04 0.14 0.68 -0.75 4.36 4.39 1undA15 GLN 5 HB2 -0.04 -0.05 0.07 -0.04 2.15 2.09 1undA15 GLN 5 HB3 -0.03 0.09 -0.02 -0.04 2.02 2.03 1undA15 GLN 5 HG2 -0.04 0.07 0.01 -0.04 2.40 2.39 1undA15 GLN 5 HG3 -0.04 0.05 0.02 -0.04 2.39 2.37 1undA15 GLN 5 HE21 -0.08 0.07 -0.21 -0.04 6.97 6.71 1undA15 GLN 5 HE22 -0.11 0.02 -0.10 -0.04 7.69 7.46 1undA15 ASP 6 H -0.03 0.05 -0.08 -0.55 8.40 7.79 1undA15 ASP 6 HA 0.00 0.10 0.44 -0.75 4.63 4.42 1undA15 ASP 6 HB2 -0.02 -0.11 0.14 -0.04 2.71 2.67 1undA15 ASP 6 HB3 -0.02 0.06 -0.06 -0.04 2.70 2.64 1undA15 PHE 7 H 0.02 0.52 -0.37 -0.55 8.34 7.97 1undA15 PHE 7 HA -0.19 0.08 0.34 -0.75 4.62 4.09 1undA15 PHE 7 HB2 -0.44 0.16 -0.14 -0.04 3.15 2.70 1undA15 PHE 7 HB3 -0.36 0.02 0.00 -0.04 3.06 2.69 1undA15 PHE 7 HD2 -0.69 0.04 -0.14 -0.04 7.28 6.45 1undA15 PHE 7 HE2 -0.83 0.02 -0.11 -0.04 7.38 6.43 1undA15 PHE 7 HZ -3.00 0.01 -0.07 -0.04 7.32 4.21 1undA15 VAL 8 H 0.11 0.30 -0.29 -0.55 8.24 7.81 1undA15 VAL 8 HA 0.12 0.05 0.30 -0.75 4.13 3.84 1undA15 VAL 8 HB 0.03 0.14 0.20 -0.04 2.12 2.45 1undA15 VAL 8 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.79 1undA15 VAL 8 HG23 0.08 0.02 0.01 -0.04 0.95 1.02 1undA15 SER 9 H 0.04 0.25 -0.58 -0.55 8.46 7.62 1undA15 SER 9 HA 0.03 0.03 0.44 -0.75 4.49 4.23 1undA15 SER 9 HB2 0.02 -0.07 0.10 -0.04 3.95 3.95 1undA15 SER 9 HB3 0.02 0.15 0.13 -0.04 3.93 4.19 1undA15 VAL 10 H 0.06 0.41 -0.03 -0.55 8.24 8.13 1undA15 VAL 10 HA 0.01 0.07 0.46 -0.75 4.13 3.92 1undA15 VAL 10 HB 0.15 0.01 0.13 -0.04 2.12 2.37 1undA15 VAL 10 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.86 1undA15 VAL 10 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.93 1undA15 PHE 11 H 0.16 0.52 -0.03 -0.55 8.34 8.44 1undA15 PHE 11 HA -0.20 0.11 0.51 -0.75 4.62 4.28 1undA15 PHE 11 HB2 -0.45 0.06 -0.06 -0.04 3.15 2.66 1undA15 PHE 11 HB3 -0.32 -0.07 -0.06 -0.04 3.06 2.57 1undA15 PHE 11 HD2 -0.51 0.01 -0.07 -0.04 7.28 6.67 1undA15 PHE 11 HE2 -0.32 -0.01 -0.13 -0.04 7.38 6.88 1undA15 PHE 11 HZ -0.18 -0.05 -0.11 -0.04 7.32 6.95 1undA15 GLY 12 H 0.07 0.36 -0.07 -0.55 8.43 8.25 1undA15 GLY 12 HA2 0.02 0.09 0.49 -0.51 4.01 4.10 1undA15 GLY 12 HA3 0.04 0.09 0.30 -0.51 4.01 3.93 1undA15 ILE 13 H 0.11 0.14 -0.17 -0.55 8.25 7.78 1undA15 ILE 13 HA 0.08 0.09 0.71 -0.75 4.18 4.30 1undA15 ILE 13 HB 0.13 -0.11 -0.02 -0.04 1.89 1.85 1undA15 ILE 13 HG12 0.18 0.12 -0.23 -0.04 1.49 1.52 1undA15 ILE 13 HG13 0.29 -0.04 -0.19 -0.04 1.21 1.23 1undA15 ILE 13 HG23 0.06 0.05 -0.20 -0.04 0.93 0.80 1undA15 ILE 13 HD13 0.25 -0.00 -0.15 -0.04 0.88 0.93 1undA15 THR 14 H 0.08 0.14 0.13 -0.55 8.28 8.08 1undA15 THR 14 HA 0.07 0.16 0.41 -0.75 4.39 4.27 1undA15 THR 14 HB 0.03 0.12 0.15 -0.04 4.32 4.58 1undA15 THR 14 HG23 0.04 0.05 0.11 -0.04 1.22 1.38 1undA15 ARG 15 H -0.00 0.18 0.20 -0.55 8.46 8.29 1undA15 ARG 15 HA -0.07 0.15 0.51 -0.75 4.34 4.17 1undA15 ARG 15 HB2 -0.08 -0.01 0.19 -0.04 1.90 1.96 1undA15 ARG 15 HB3 -0.06 0.06 -0.02 -0.04 1.80 1.74 1undA15 ARG 15 HG2 -0.22 0.04 0.08 -0.04 1.67 1.53 1undA15 ARG 15 HG3 -0.34 0.03 0.10 -0.04 1.67 1.43 1undA15 ARG 15 HD2 -0.19 -0.03 0.04 -0.04 3.22 3.00 1undA15 ARG 15 HD3 -0.12 -0.01 0.02 -0.04 3.22 3.07 1undA15 GLY 16 H 0.03 0.01 -0.17 -0.55 8.43 7.74 1undA15 GLY 16 HA2 0.02 0.06 0.25 -0.51 4.01 3.84 1undA15 GLY 16 HA3 0.02 0.15 0.36 -0.51 4.01 4.03 1undA15 GLN 17 H 0.07 -0.02 -0.18 -0.55 8.47 7.79 1undA15 GLN 17 HA 0.04 0.11 0.33 -0.75 4.36 4.08 1undA15 GLN 17 HB2 0.05 -0.03 0.09 -0.04 2.15 2.21 1undA15 GLN 17 HB3 0.09 0.01 0.04 -0.04 2.02 2.12 1undA15 GLN 17 HG2 0.04 0.05 -0.12 -0.04 2.40 2.34 1undA15 GLN 17 HG3 0.02 0.01 0.04 -0.04 2.39 2.42 1undA15 GLN 17 HE21 0.07 -0.01 -0.02 -0.04 6.97 6.96 1undA15 GLN 17 HE22 0.04 0.07 0.02 -0.04 7.69 7.78 1undA15 PHE 18 H 0.24 0.48 -0.34 -0.55 8.34 8.17 1undA15 PHE 18 HA 0.05 0.04 0.37 -0.75 4.62 4.32 1undA15 PHE 18 HB2 0.21 0.07 -0.03 -0.04 3.15 3.36 1undA15 PHE 18 HB3 0.07 0.01 0.10 -0.04 3.06 3.20 1undA15 PHE 18 HD2 0.12 0.01 -0.13 -0.04 7.28 7.24 1undA15 PHE 18 HE2 0.20 0.02 -0.04 -0.04 7.38 7.51 1undA15 PHE 18 HZ 0.25 0.04 -0.10 -0.04 7.32 7.46 1undA15 ALA 19 H 0.16 0.45 -0.17 -0.55 8.40 8.30 1undA15 ALA 19 HA -0.01 0.02 0.37 -0.75 4.34 3.96 1undA15 ALA 19 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 1undA15 ALA 20 H -0.00 0.15 -0.60 -0.55 8.40 7.41 1undA15 ALA 20 HA -0.03 0.03 0.58 -0.75 4.34 4.16 1undA15 ALA 20 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.40 1undA15 LEU 21 H -0.11 0.38 -0.05 -0.55 8.37 8.04 1undA15 LEU 21 HA -0.13 -0.02 0.40 -0.75 4.35 3.86 1undA15 LEU 21 HB2 -0.31 0.16 0.15 -0.04 1.64 1.60 1undA15 LEU 21 HB3 -0.33 -0.09 -0.01 -0.04 1.64 1.17 1undA15 LEU 21 HG -0.06 0.12 0.03 -0.04 1.64 1.68 1undA15 LEU 21 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.72 1undA15 LEU 21 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.74 1undA15 PRO 22 HA -0.10 0.13 0.43 -0.51 4.44 4.39 1undA15 PRO 22 HB2 -0.71 -0.25 0.10 -0.04 2.28 1.39 1undA15 PRO 22 HB3 0.09 0.04 0.15 -0.04 2.02 2.26 1undA15 PRO 22 HG2 0.08 0.03 0.12 -0.04 2.03 2.22 1undA15 PRO 22 HG3 0.02 0.11 0.13 -0.04 2.03 2.26 1undA15 PRO 22 HD2 -0.30 0.04 0.23 -0.04 3.68 3.60 1undA15 PRO 22 HD3 -0.10 0.21 0.24 -0.04 3.65 3.96 1undA15 GLY 23 H -0.06 0.20 0.19 -0.55 8.43 8.22 1undA15 GLY 23 HA2 -0.02 0.07 0.35 -0.51 4.01 3.91 1undA15 GLY 23 HA3 -0.13 0.15 0.37 -0.51 4.01 3.90 1undA15 TRP 24 H 0.07 0.07 -0.28 -0.55 7.97 7.28 1undA15 TRP 24 HA 0.01 0.11 0.58 -0.75 4.62 4.56 1undA15 TRP 24 HB2 0.00 0.06 0.04 -0.04 3.23 3.28 1undA15 TRP 24 HB3 -0.00 0.01 0.07 -0.04 3.23 3.27 1undA15 TRP 24 HD1 -0.01 -0.01 0.04 -0.04 7.22 7.19 1undA15 TRP 24 HE1 -0.01 0.05 0.03 -0.04 10.20 10.23 1undA15 TRP 24 HE3 0.01 -0.04 -0.34 -0.04 7.59 7.17 1undA15 TRP 24 HZ2 -0.00 0.03 0.01 -0.04 7.44 7.43 1undA15 TRP 24 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.06 1undA15 TRP 24 HH2 0.00 0.04 -0.02 -0.04 7.19 7.17 1undA15 LYS 25 H -1.64 0.13 -0.15 -0.55 8.42 6.20 1undA15 LYS 25 HA -1.27 0.04 0.41 -0.75 4.32 2.74 1undA15 LYS 25 HB2 -1.88 -0.02 0.09 -0.04 1.87 0.02 1undA15 LYS 25 HB3 -0.98 0.12 0.11 -0.04 1.79 0.99 1undA15 LYS 25 HG2 -0.39 0.00 -0.01 -0.04 1.46 1.02 1undA15 LYS 25 HG3 -0.41 0.06 -0.27 -0.04 1.46 0.81 1undA15 LYS 25 HD2 -0.17 0.04 -0.02 -0.04 1.69 1.49 1undA15 LYS 25 HD3 -0.37 -0.07 0.09 -0.04 1.68 1.29 1undA15 LYS 25 HE2 -0.44 -0.04 0.02 -0.04 2.99 2.50 1undA15 LYS 25 HE3 -0.14 0.02 0.00 -0.04 2.99 2.83 1undA15 GLN 26 H -0.46 0.44 -0.42 -0.55 8.47 7.47 1undA15 GLN 26 HA -0.45 0.03 0.30 -0.75 4.36 3.48 1undA15 GLN 26 HB2 -0.25 0.06 0.11 -0.04 2.15 2.03 1undA15 GLN 26 HB3 -0.29 -0.06 -0.08 -0.04 2.02 1.54 1undA15 GLN 26 HG2 -1.85 -0.05 -0.07 -0.04 2.40 0.39 1undA15 GLN 26 HG3 -0.60 0.18 -0.26 -0.04 2.39 1.67 1undA15 GLN 26 HE21 -0.30 0.60 -0.10 -0.04 6.97 7.13 1undA15 GLN 26 HE22 -0.15 -0.12 -0.02 -0.04 7.69 7.36 1undA15 LEU 27 H -0.02 0.55 -0.06 -0.55 8.37 8.28 1undA15 LEU 27 HA 0.19 0.00 0.36 -0.75 4.35 4.14 1undA15 LEU 27 HB2 0.11 -0.05 0.10 -0.04 1.64 1.77 1undA15 LEU 27 HB3 0.08 0.13 0.19 -0.04 1.64 2.01 1undA15 LEU 27 HG 0.15 0.15 0.17 -0.04 1.64 2.07 1undA15 LEU 27 HD13 0.11 -0.02 -0.19 -0.04 0.93 0.79 1undA15 LEU 27 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 1undA15 GLN 28 H 0.07 0.59 -0.22 -0.55 8.47 8.36 1undA15 GLN 28 HA 0.13 -0.03 0.42 -0.75 4.36 4.13 1undA15 GLN 28 HB2 0.29 0.08 0.10 -0.04 2.15 2.57 1undA15 GLN 28 HB3 0.05 0.08 0.12 -0.04 2.02 2.22 1undA15 GLN 28 HG2 0.12 -0.04 -0.04 -0.04 2.40 2.40 1undA15 GLN 28 HG3 0.20 -0.03 0.03 -0.04 2.39 2.54 1undA15 GLN 28 HE21 0.09 0.03 -0.10 -0.04 6.97 6.95 1undA15 GLN 28 HE22 0.20 -0.01 -0.03 -0.04 7.69 7.81 1undA15 MET 29 H 0.03 0.65 -0.07 -0.55 8.47 8.54 1undA15 MET 29 HA -0.07 -0.02 0.40 -0.75 4.52 4.08 1undA15 MET 29 HB2 0.34 0.15 0.16 -0.04 2.15 2.75 1undA15 MET 29 HB3 -0.15 -0.04 0.01 -0.04 2.03 1.81 1undA15 MET 29 HG2 -0.07 -0.04 0.04 -0.04 2.63 2.52 1undA15 MET 29 HG3 -0.05 0.16 0.10 -0.04 2.56 2.73 1undA15 MET 29 HE3 -0.04 -0.00 -0.02 -0.04 2.10 2.00 1undA15 LYS 30 H 0.28 0.46 -0.25 -0.55 8.42 8.36 1undA15 LYS 30 HA 0.48 0.01 0.40 -0.75 4.32 4.46 1undA15 LYS 30 HB2 0.26 0.14 0.16 -0.04 1.87 2.40 1undA15 LYS 30 HB3 0.40 -0.06 0.01 -0.04 1.79 2.09 1undA15 LYS 30 HG2 0.51 -0.06 -0.00 -0.04 1.46 1.87 1undA15 LYS 30 HG3 0.54 0.23 0.01 -0.04 1.46 2.20 1undA15 LYS 30 HD2 0.27 0.00 -0.01 -0.04 1.69 1.91 1undA15 LYS 30 HD3 0.30 -0.05 -0.02 -0.04 1.68 1.88 1undA15 LYS 30 HE2 0.47 0.02 -0.13 -0.04 2.99 3.31 1undA15 LYS 30 HE3 0.23 -0.03 -0.04 -0.04 2.99 3.11 1undA15 LYS 31 H 0.14 0.51 -0.05 -0.55 8.42 8.46 1undA15 LYS 31 HA 0.09 0.01 0.42 -0.75 4.32 4.08 1undA15 LYS 31 HB2 0.11 0.17 0.19 -0.04 1.87 2.30 1undA15 LYS 31 HB3 0.16 -0.16 0.06 -0.04 1.79 1.81 1undA15 LYS 31 HG2 0.06 -0.05 0.05 -0.04 1.46 1.48 1undA15 LYS 31 HG3 0.10 0.22 0.13 -0.04 1.46 1.87 1undA15 LYS 31 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 1undA15 LYS 31 HD3 0.09 0.01 -0.03 -0.04 1.68 1.71 1undA15 LYS 31 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1undA15 LYS 31 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.94 1undA15 GLU 32 H 0.04 0.70 -0.06 -0.55 8.60 8.74 1undA15 GLU 32 HA 0.02 0.05 0.32 -0.75 4.29 3.92 1undA15 GLU 32 HB2 -0.05 0.04 0.14 -0.04 2.09 2.18 1undA15 GLU 32 HB3 -0.05 0.02 -0.05 -0.04 1.99 1.87 1undA15 GLU 32 HG2 0.06 -0.12 0.01 -0.04 2.34 2.25 1undA15 GLU 32 HG3 0.04 -0.07 -0.12 -0.04 2.34 2.16 1undA15 LYS 33 H -0.15 0.62 -0.01 -0.55 8.42 8.33 1undA15 LYS 33 HA -0.13 0.05 0.44 -0.75 4.32 3.92 1undA15 LYS 33 HB2 -0.47 0.13 0.09 -0.04 1.87 1.58 1undA15 LYS 33 HB3 -0.16 -0.07 -0.04 -0.04 1.79 1.47 1undA15 LYS 33 HG2 -1.41 -0.12 -0.12 -0.04 1.46 -0.23 1undA15 LYS 33 HG3 -0.37 0.11 0.01 -0.04 1.46 1.17 1undA15 LYS 33 HD2 -0.26 -0.05 -0.07 -0.04 1.69 1.27 1undA15 LYS 33 HD3 -0.52 0.06 0.10 -0.04 1.68 1.28 1undA15 LYS 33 HE2 -0.24 -0.09 0.03 -0.04 2.99 2.65 1undA15 LYS 33 HE3 -0.55 -0.07 0.08 -0.04 2.99 2.41 1undA15 GLY 34 H 0.03 0.20 -0.61 -0.55 8.43 7.51 1undA15 GLY 34 HA2 -0.14 -0.06 0.35 -0.51 4.01 3.66 1undA15 GLY 34 HA3 -0.06 -0.02 0.53 -0.51 4.01 3.95 1undA15 LEU 35 H -0.04 0.30 0.22 -0.55 8.37 8.30 1undA15 LEU 35 HA -0.17 0.15 0.33 -0.75 4.35 3.91 1undA15 LEU 35 HB2 -0.35 -0.06 0.21 -0.04 1.64 1.40 1undA15 LEU 35 HB3 -0.18 0.19 0.06 -0.04 1.64 1.67 1undA15 LEU 35 HG -0.59 -0.02 -0.16 -0.04 1.64 0.82 1undA15 LEU 35 HD13 -0.44 -0.02 -0.00 -0.04 0.93 0.42 1undA15 LEU 35 HD23 -0.09 -0.03 -0.19 -0.04 0.89 0.53 1undA15 PHE 36 H 0.03 0.45 0.07 -0.55 8.34 8.34 1undA15 PHE 36 HA -0.01 0.17 0.54 -0.75 4.62 4.57 1undA15 PHE 36 HB2 -0.02 0.00 -0.03 -0.04 3.15 3.06 1undA15 PHE 36 HB3 -0.00 -0.02 0.01 -0.04 3.06 3.00 1undA15 PHE 36 HD2 -0.03 -0.03 -0.03 -0.04 7.28 7.15 1undA15 PHE 36 HE2 -0.02 -0.03 -0.02 -0.04 7.38 7.27 1undA15 PHE 36 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22