============================================================================= 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 4 0.840 5.926 3.849 6.169 -99.200 -91.000 TYR 11 0.840 5.572 15.691 6.059 -99.200 -91.000 TYR 13 0.840 9.609 9.321 4.756 -99.200 -91.000 PHE 17 1.000 12.985 4.807 5.207 -99.200 -91.000 TRP 24 1.040 11.975 10.957 10.650 -99.200 -91.000 TRP6 24 1.020 10.229 11.133 9.090 -99.200 -91.000 PHE 36 1.000 4.394 9.845 10.207 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA1 MET 1 HA -0.03 0.00 0.22 -0.75 4.52 3.96 1spwA1 MET 1 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.12 1spwA1 MET 1 HB3 -0.04 -0.07 -0.01 -0.04 2.03 1.88 1spwA1 MET 1 HG2 -0.03 0.03 -0.08 -0.04 2.63 2.52 1spwA1 MET 1 HG3 -0.02 0.00 0.03 -0.04 2.56 2.53 1spwA1 MET 1 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.04 1spwA1 ASP 2 H -0.08 0.02 0.08 -0.55 8.40 7.87 1spwA1 ASP 2 HA -0.08 0.04 0.32 -0.75 4.63 4.16 1spwA1 ASP 2 HB2 -0.02 -0.03 0.25 -0.04 2.71 2.86 1spwA1 ASP 2 HB3 -0.03 0.23 0.42 -0.04 2.70 3.28 1spwA1 ILE 3 H -0.20 0.26 0.23 -0.55 8.25 7.98 1spwA1 ILE 3 HA 0.04 0.23 0.81 -0.75 4.18 4.51 1spwA1 ILE 3 HB -0.04 -0.13 0.07 -0.04 1.89 1.74 1spwA1 ILE 3 HG12 -0.03 -0.01 -0.66 -0.04 1.49 0.75 1spwA1 ILE 3 HG13 -0.02 -0.01 -0.06 -0.04 1.21 1.07 1spwA1 ILE 3 HG23 0.02 0.01 -0.02 -0.04 0.93 0.90 1spwA1 ILE 3 HD13 0.00 0.03 0.16 -0.04 0.88 1.03 1spwA1 TYR 4 H 0.29 0.66 0.08 -0.55 8.29 8.77 1spwA1 TYR 4 HA 0.17 0.18 0.65 -0.75 4.56 4.80 1spwA1 TYR 4 HB2 0.45 -0.01 -0.10 -0.04 3.06 3.36 1spwA1 TYR 4 HB3 0.47 -0.04 -0.08 -0.04 2.98 3.29 1spwA1 TYR 4 HD2 0.31 -0.04 -0.33 -0.04 7.15 7.04 1spwA1 TYR 4 HE2 0.16 0.04 -0.12 -0.04 6.85 6.89 1spwA1 VAL 5 H 0.06 0.25 -0.14 -0.55 8.24 7.86 1spwA1 VAL 5 HA 0.01 0.13 0.78 -0.75 4.13 4.30 1spwA1 VAL 5 HB -0.01 -0.02 0.12 -0.04 2.12 2.17 1spwA1 VAL 5 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.80 1spwA1 VAL 5 HG23 0.01 -0.04 0.02 -0.04 0.95 0.90 1spwA1 CYS 6 H -0.28 0.15 0.04 -0.55 8.50 7.85 1spwA1 CYS 6 HA -1.03 0.07 0.23 -0.75 4.58 3.10 1spwA1 CYS 6 HB2 -0.70 0.13 0.11 -0.04 2.97 2.48 1spwA1 CYS 6 HB3 -0.17 -0.40 0.18 -0.04 2.97 2.53 1spwA1 THR 7 H -0.16 0.17 0.05 -0.55 8.28 7.79 1spwA1 THR 7 HA -0.05 0.26 0.82 -0.75 4.39 4.66 1spwA1 THR 7 HB -0.01 -0.01 0.20 -0.04 4.32 4.46 1spwA1 THR 7 HG23 -0.01 0.03 0.04 -0.04 1.22 1.23 1spwA1 VAL 8 H -0.07 -0.26 -0.23 -0.55 8.24 7.14 1spwA1 VAL 8 HA -0.01 0.34 0.96 -0.75 4.13 4.67 1spwA1 VAL 8 HB -0.00 -0.19 0.12 -0.04 2.12 2.01 1spwA1 VAL 8 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 1spwA1 VAL 8 HG23 0.02 0.02 -0.07 -0.04 0.95 0.87 1spwA1 CYS 9 H -0.03 -0.20 0.11 -0.55 8.50 7.83 1spwA1 CYS 9 HA -0.00 0.34 0.88 -0.75 4.58 5.04 1spwA1 CYS 9 HB2 0.01 0.10 0.01 -0.04 2.97 3.05 1spwA1 CYS 9 HB3 -0.02 0.09 0.02 -0.04 2.97 3.02 1spwA1 GLY 10 H -0.03 -0.28 -0.08 -0.55 8.43 7.49 1spwA1 GLY 10 HA2 -0.02 0.42 0.28 -0.51 4.01 4.18 1spwA1 GLY 10 HA3 0.01 0.17 0.57 -0.51 4.01 4.24 1spwA1 TYR 11 H 0.08 -0.28 -0.00 -0.55 8.29 7.54 1spwA1 TYR 11 HA 0.02 0.14 0.31 -0.75 4.56 4.28 1spwA1 TYR 11 HB2 -0.00 -0.11 0.11 -0.04 3.06 3.01 1spwA1 TYR 11 HB3 -0.02 -0.10 0.04 -0.04 2.98 2.86 1spwA1 TYR 11 HD2 0.18 -0.00 -0.02 -0.04 7.15 7.27 1spwA1 TYR 11 HE2 0.22 0.03 0.01 -0.04 6.85 7.06 1spwA1 GLU 12 H -0.81 0.19 0.18 -0.55 8.60 7.61 1spwA1 GLU 12 HA -0.05 0.17 1.00 -0.75 4.29 4.65 1spwA1 GLU 12 HB2 -0.11 0.01 0.05 -0.04 2.09 1.99 1spwA1 GLU 12 HB3 -0.12 -0.01 -0.02 -0.04 1.99 1.81 1spwA1 GLU 12 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 1spwA1 GLU 12 HG3 -0.03 0.12 -0.03 -0.04 2.34 2.36 1spwA1 TYR 13 H 0.15 0.23 0.01 -0.55 8.29 8.13 1spwA1 TYR 13 HA 0.04 0.16 0.80 -0.75 4.56 4.80 1spwA1 TYR 13 HB2 0.36 -0.02 -0.18 -0.04 3.06 3.18 1spwA1 TYR 13 HB3 0.39 0.18 0.01 -0.04 2.98 3.51 1spwA1 TYR 13 HD2 0.42 -0.06 -0.28 -0.04 7.15 7.19 1spwA1 TYR 13 HE2 0.03 -0.05 -0.12 -0.04 6.85 6.67 1spwA1 ASP 14 H -0.75 0.21 0.15 -0.55 8.40 7.47 1spwA1 ASP 14 HA 0.07 0.25 1.04 -0.75 4.63 5.24 1spwA1 ASP 14 HB2 -0.13 -0.04 -0.01 -0.04 2.71 2.48 1spwA1 ASP 14 HB3 -0.15 -0.04 -0.05 -0.04 2.70 2.42 1spwA1 PRO 15 HA 0.53 0.04 0.44 -0.51 4.44 4.94 1spwA1 PRO 15 HB2 0.07 0.07 0.15 -0.04 2.28 2.52 1spwA1 PRO 15 HB3 0.55 -0.01 -0.04 -0.04 2.02 2.48 1spwA1 PRO 15 HG2 0.02 0.10 0.11 -0.04 2.03 2.21 1spwA1 PRO 15 HG3 0.03 -0.18 -0.24 -0.04 2.03 1.60 1spwA1 PRO 15 HD2 0.04 0.26 0.15 -0.04 3.68 4.08 1spwA1 PRO 15 HD3 0.18 -0.03 -0.09 -0.04 3.65 3.67 1spwA1 ALA 16 H 0.04 0.40 -0.05 -0.55 8.40 8.25 1spwA1 ALA 16 HA -0.18 0.23 0.75 -0.75 4.34 4.38 1spwA1 ALA 16 HB3 -0.07 0.01 -0.03 -0.04 1.41 1.28 1spwA1 PHE 17 H -0.76 0.07 -0.05 -0.55 8.34 7.04 1spwA1 PHE 17 HA -0.04 0.22 0.82 -0.75 4.62 4.87 1spwA1 PHE 17 HB2 -0.06 -0.15 0.04 -0.04 3.15 2.94 1spwA1 PHE 17 HB3 -0.01 0.05 0.03 -0.04 3.06 3.08 1spwA1 PHE 17 HD2 0.05 -0.00 -0.22 -0.04 7.28 7.07 1spwA1 PHE 17 HE2 0.06 0.02 -0.10 -0.04 7.38 7.32 1spwA1 PHE 17 HZ -0.09 0.03 -0.08 -0.04 7.32 7.15 1spwA1 GLU 18 H 0.21 -0.03 0.11 -0.55 8.60 8.34 1spwA1 GLU 18 HA 0.03 0.26 0.87 -0.75 4.29 4.69 1spwA1 GLU 18 HB2 0.02 0.05 -0.15 -0.04 2.09 1.96 1spwA1 GLU 18 HB3 0.04 -0.03 0.04 -0.04 1.99 2.00 1spwA1 GLU 18 HG2 0.02 -0.00 0.06 -0.04 2.34 2.38 1spwA1 GLU 18 HG3 -0.00 0.04 0.01 -0.04 2.34 2.34 1spwA1 ASP 19 H 0.09 0.04 0.13 -0.55 8.40 8.10 1spwA1 ASP 19 HA 0.04 0.23 0.91 -0.75 4.63 5.05 1spwA1 ASP 19 HB2 0.02 -0.02 0.10 -0.04 2.71 2.77 1spwA1 ASP 19 HB3 -0.00 0.01 0.24 -0.04 2.70 2.90 1spwA1 LEU 20 H 0.02 0.29 -0.08 -0.55 8.37 8.06 1spwA1 LEU 20 HA -0.38 0.19 0.94 -0.75 4.35 4.35 1spwA1 LEU 20 HB2 -0.14 -0.08 -0.15 -0.04 1.64 1.23 1spwA1 LEU 20 HB3 -0.16 0.05 0.14 -0.04 1.64 1.63 1spwA1 LEU 20 HG -1.99 -0.04 -0.06 -0.04 1.64 -0.49 1spwA1 LEU 20 HD13 -0.60 0.04 -0.06 -0.04 0.93 0.27 1spwA1 LEU 20 HD23 -1.30 -0.01 -0.04 -0.04 0.89 -0.50 1spwA1 PRO 21 HA -0.04 0.06 0.26 -0.51 4.44 4.21 1spwA1 PRO 21 HB2 0.00 -0.01 -0.15 -0.04 2.28 2.08 1spwA1 PRO 21 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 1spwA1 PRO 21 HG2 0.00 0.06 0.00 -0.04 2.03 2.06 1spwA1 PRO 21 HG3 -0.02 0.03 -0.01 -0.04 2.03 1.99 1spwA1 PRO 21 HD2 -0.20 0.10 0.14 -0.04 3.68 3.68 1spwA1 PRO 21 HD3 -0.10 0.21 -0.47 -0.04 3.65 3.25 1spwA1 ASP 22 H -0.02 0.15 0.03 -0.55 8.40 8.01 1spwA1 ASP 22 HA -0.04 0.26 0.86 -0.75 4.63 4.96 1spwA1 ASP 22 HB2 -0.02 0.01 0.23 -0.04 2.71 2.89 1spwA1 ASP 22 HB3 -0.02 0.05 0.08 -0.04 2.70 2.78 1spwA1 ASP 23 H -0.00 0.22 -0.57 -0.55 8.40 7.51 1spwA1 ASP 23 HA -0.02 0.04 0.29 -0.75 4.63 4.19 1spwA1 ASP 23 HB2 -0.01 0.24 0.22 -0.04 2.71 3.13 1spwA1 ASP 23 HB3 0.00 -0.09 -0.18 -0.04 2.70 2.40 1spwA1 TRP 24 H 0.05 0.18 0.08 -0.55 7.97 7.73 1spwA1 TRP 24 HA -0.16 0.22 0.90 -0.75 4.62 4.83 1spwA1 TRP 24 HB2 -0.27 0.02 -0.05 -0.04 3.23 2.89 1spwA1 TRP 24 HB3 -0.38 -0.03 0.03 -0.04 3.23 2.81 1spwA1 TRP 24 HD1 -0.14 0.03 0.02 -0.04 7.22 7.08 1spwA1 TRP 24 HE1 -0.06 0.01 0.01 -0.04 10.20 10.11 1spwA1 TRP 24 HE3 -0.68 -0.04 -0.16 -0.04 7.59 6.67 1spwA1 TRP 24 HZ2 0.12 0.01 -0.01 -0.04 7.44 7.52 1spwA1 TRP 24 HZ3 -0.40 -0.02 -0.12 -0.04 7.13 6.55 1spwA1 TRP 24 HH2 0.24 -0.01 -0.05 -0.04 7.19 7.33 1spwA1 ALA 25 H -0.57 0.27 0.11 -0.55 8.40 7.66 1spwA1 ALA 25 HA -0.34 0.09 0.91 -0.75 4.34 4.25 1spwA1 ALA 25 HB3 -0.21 0.07 -0.12 -0.04 1.41 1.11 1spwA1 CYS 26 H -0.27 0.56 0.01 -0.55 8.50 8.25 1spwA1 CYS 26 HA -0.47 0.12 0.32 -0.75 4.58 3.80 1spwA1 CYS 26 HB2 0.15 0.16 0.08 -0.04 2.97 3.32 1spwA1 CYS 26 HB3 -0.09 -0.42 0.12 -0.04 2.97 2.53 1spwA1 PRO 27 HA -0.25 0.20 0.49 -0.51 4.44 4.37 1spwA1 PRO 27 HB2 -0.17 0.04 0.19 -0.04 2.28 2.30 1spwA1 PRO 27 HB3 -0.21 0.07 0.14 -0.04 2.02 1.98 1spwA1 PRO 27 HG2 -0.68 0.01 -0.04 -0.04 2.03 1.28 1spwA1 PRO 27 HG3 -0.08 0.07 0.07 -0.04 2.03 2.04 1spwA1 PRO 27 HD2 -0.59 -0.04 0.16 -0.04 3.68 3.17 1spwA1 PRO 27 HD3 -0.67 0.21 0.18 -0.04 3.65 3.33 1spwA1 VAL 28 H -0.26 -0.21 -0.83 -0.55 8.24 6.38 1spwA1 VAL 28 HA -0.15 0.30 0.83 -0.75 4.13 4.36 1spwA1 VAL 28 HB -0.19 -0.24 0.10 -0.04 2.12 1.76 1spwA1 VAL 28 HG13 -0.08 0.04 -0.03 -0.04 0.97 0.85 1spwA1 VAL 28 HG23 -0.58 0.05 -0.29 -0.04 0.95 0.09 1spwA1 CYS 29 H -0.12 -0.01 0.09 -0.55 8.50 7.91 1spwA1 CYS 29 HA -0.05 0.22 0.47 -0.75 4.58 4.46 1spwA1 CYS 29 HB2 -0.03 0.10 0.07 -0.04 2.97 3.08 1spwA1 CYS 29 HB3 -0.03 0.04 0.07 -0.04 2.97 3.00 1spwA1 GLY 30 H -0.12 -0.12 -0.19 -0.55 8.43 7.45 1spwA1 GLY 30 HA2 -0.15 0.34 0.25 -0.51 4.01 3.94 1spwA1 GLY 30 HA3 -0.09 0.17 0.51 -0.51 4.01 4.09 1spwA1 ALA 31 H -0.04 -0.11 -0.50 -0.55 8.40 7.21 1spwA1 ALA 31 HA -0.03 0.12 0.34 -0.75 4.34 4.02 1spwA1 ALA 31 HB3 0.03 -0.01 0.08 -0.04 1.41 1.46 1spwA1 SER 32 H -0.02 0.09 0.19 -0.55 8.46 8.17 1spwA1 SER 32 HA -0.11 0.22 0.50 -0.75 4.49 4.34 1spwA1 SER 32 HB2 -0.04 0.03 0.07 -0.04 3.95 3.97 1spwA1 SER 32 HB3 -0.04 0.10 0.11 -0.04 3.93 4.06 1spwA1 LYS 33 H -0.15 0.37 0.20 -0.55 8.42 8.29 1spwA1 LYS 33 HA -0.63 0.02 0.60 -0.75 4.32 3.57 1spwA1 LYS 33 HB2 -0.50 -0.02 0.12 -0.04 1.87 1.43 1spwA1 LYS 33 HB3 -0.39 0.08 -0.00 -0.04 1.79 1.44 1spwA1 LYS 33 HG2 -0.05 -0.16 0.20 -0.04 1.46 1.41 1spwA1 LYS 33 HG3 -0.11 -0.06 0.09 -0.04 1.46 1.34 1spwA1 LYS 33 HD2 -0.21 0.01 0.11 -0.04 1.69 1.56 1spwA1 LYS 33 HD3 -0.16 0.02 0.04 -0.04 1.68 1.54 1spwA1 LYS 33 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1spwA1 LYS 33 HE3 -0.06 -0.02 -0.10 -0.04 2.99 2.77 1spwA1 ASP 34 H 0.06 0.20 -0.69 -0.55 8.40 7.42 1spwA1 ASP 34 HA 0.05 0.31 0.91 -0.75 4.63 5.15 1spwA1 ASP 34 HB2 0.04 0.07 -0.00 -0.04 2.71 2.78 1spwA1 ASP 34 HB3 0.02 0.00 -0.05 -0.04 2.70 2.63 1spwA1 ALA 35 H 0.20 0.08 0.07 -0.55 8.40 8.21 1spwA1 ALA 35 HA 0.11 0.22 0.48 -0.75 4.34 4.39 1spwA1 ALA 35 HB3 0.10 -0.02 0.06 -0.04 1.41 1.51 1spwA1 PHE 36 H 0.48 -0.03 -0.77 -0.55 8.34 7.46 1spwA1 PHE 36 HA 0.13 0.05 0.35 -0.75 4.62 4.40 1spwA1 PHE 36 HB2 0.08 0.10 -0.20 -0.04 3.15 3.10 1spwA1 PHE 36 HB3 0.23 0.05 -0.27 -0.04 3.06 3.03 1spwA1 PHE 36 HD2 0.13 -0.03 -0.16 -0.04 7.28 7.19 1spwA1 PHE 36 HE2 0.18 0.03 -0.09 -0.04 7.38 7.46 1spwA1 PHE 36 HZ 0.00 -0.08 -0.05 -0.04 7.32 7.15 1spwA1 GLU 37 H 0.15 0.36 0.02 -0.55 8.60 8.59 1spwA1 GLU 37 HA 0.24 0.04 0.45 -0.75 4.29 4.26 1spwA1 GLU 37 HB2 0.12 0.06 -0.50 -0.04 2.09 1.73 1spwA1 GLU 37 HB3 0.07 0.09 -0.10 -0.04 1.99 2.00 1spwA1 GLU 37 HG2 0.06 -0.00 0.05 -0.04 2.34 2.40 1spwA1 GLU 37 HG3 0.12 -0.04 0.16 -0.04 2.34 2.54 1spwA1 LYS 38 H -0.02 0.09 0.15 -0.55 8.42 8.08 1spwA1 LYS 38 HA -0.12 0.24 0.50 -0.75 4.32 4.19 1spwA1 LYS 38 HB2 -0.12 0.01 0.19 -0.04 1.87 1.91 1spwA1 LYS 38 HB3 -0.04 0.00 0.10 -0.04 1.79 1.82 1spwA1 LYS 38 HG2 -0.06 -0.15 0.05 -0.04 1.46 1.27 1spwA1 LYS 38 HG3 -0.10 -0.04 0.14 -0.04 1.46 1.42 1spwA1 LYS 38 HD2 -0.04 0.23 0.03 -0.04 1.69 1.86 1spwA1 LYS 38 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.59 1spwA1 LYS 38 HE2 -0.02 -0.00 -0.22 -0.04 2.99 2.71 1spwA1 LYS 38 HE3 -0.02 -0.06 -0.06 -0.04 2.99 2.80 1spwA1 GLN 39 H -0.04 0.01 0.11 -0.55 8.47 8.01 1spwA1 GLN 39 HA -0.01 0.17 0.42 -0.75 4.36 4.19 1spwA1 GLN 39 HB2 -0.01 0.17 -0.16 -0.04 2.15 2.12 1spwA1 GLN 39 HB3 -0.01 -0.05 0.07 -0.04 2.02 1.99 1spwA1 GLN 39 HG2 -0.00 0.12 0.14 -0.04 2.40 2.62 1spwA1 GLN 39 HG3 -0.01 0.03 0.00 -0.04 2.39 2.37 1spwA1 GLN 39 HE21 -0.00 0.04 0.06 -0.04 6.97 7.02 1spwA1 GLN 39 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.63