============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 13 1.040 8.343 1.919 0.284 -99.200 -91.000 TRP6 13 1.020 7.808 4.217 0.310 -99.200 -91.000 HIS 17 0.900 -5.089 0.863 6.449 -99.200 -91.000 TYR 23 0.840 0.259 7.906 6.029 -99.200 -91.000 TYR 24 0.840 1.081 2.716 -0.391 -99.200 -91.000 TRP 25 1.040 7.336 5.650 7.501 -99.200 -91.000 TRP6 25 1.020 7.010 4.113 9.261 -99.200 -91.000 HIS 26 0.900 11.261 3.210 1.351 -99.200 -91.000 TRP 34 1.040 -0.639 13.151 -0.369 -99.200 -91.000 TRP6 34 1.020 -1.544 12.588 1.736 -99.200 -91.000 TRP 39 1.040 11.366 -2.421 -5.711 -99.200 -91.000 TRP6 39 1.020 12.859 -3.408 -4.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yscA3 GLY 1 HA2 0.01 -0.11 0.23 -0.51 4.01 3.63 2yscA3 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.64 2yscA3 SER 2 H 0.01 0.04 0.08 -0.55 8.46 8.04 2yscA3 SER 2 HA 0.02 0.15 0.67 -0.75 4.49 4.58 2yscA3 SER 2 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 2yscA3 SER 2 HB3 0.02 0.05 0.11 -0.04 3.93 4.07 2yscA3 SER 3 H 0.02 0.15 0.12 -0.55 8.46 8.20 2yscA3 SER 3 HA 0.01 0.19 0.85 -0.75 4.49 4.79 2yscA3 SER 3 HB2 0.02 0.17 0.04 -0.04 3.95 4.14 2yscA3 SER 3 HB3 0.01 -0.17 0.14 -0.04 3.93 3.86 2yscA3 GLY 4 H 0.01 0.10 0.13 -0.55 8.43 8.12 2yscA3 GLY 4 HA2 0.01 0.09 0.40 -0.51 4.01 4.01 2yscA3 GLY 4 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 2yscA3 SER 5 H 0.02 0.02 -0.02 -0.55 8.46 7.93 2yscA3 SER 5 HA 0.02 0.14 0.72 -0.75 4.49 4.62 2yscA3 SER 5 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 2yscA3 SER 5 HB3 0.02 -0.00 0.04 -0.04 3.93 3.95 2yscA3 SER 6 H 0.03 0.13 0.16 -0.55 8.46 8.23 2yscA3 SER 6 HA 0.03 0.12 0.43 -0.75 4.49 4.31 2yscA3 SER 6 HB2 0.03 0.04 0.11 -0.04 3.95 4.09 2yscA3 SER 6 HB3 0.03 -0.03 0.15 -0.04 3.93 4.04 2yscA3 GLY 7 H 0.03 0.14 0.03 -0.55 8.43 8.09 2yscA3 GLY 7 HA2 0.00 0.08 0.18 -0.51 4.01 3.76 2yscA3 GLY 7 HA3 -0.02 0.12 0.54 -0.51 4.01 4.14 2yscA3 GLY 8 H -0.08 0.21 0.03 -0.55 8.43 8.04 2yscA3 GLY 8 HA2 0.08 0.21 0.87 -0.51 4.01 4.65 2yscA3 GLY 8 HA3 -0.01 0.02 0.37 -0.51 4.01 3.88 2yscA3 LEU 9 H -0.08 0.16 -0.34 -0.55 8.37 7.56 2yscA3 LEU 9 HA -0.51 0.25 0.88 -0.75 4.35 4.22 2yscA3 LEU 9 HB2 -0.19 -0.03 -0.06 -0.04 1.64 1.32 2yscA3 LEU 9 HB3 -0.75 0.02 -0.02 -0.04 1.64 0.84 2yscA3 LEU 9 HG -0.31 -0.21 -0.25 -0.04 1.64 0.83 2yscA3 LEU 9 HD13 -0.31 0.00 -0.11 -0.04 0.93 0.47 2yscA3 LEU 9 HD23 -0.85 -0.01 -0.16 -0.04 0.89 -0.17 2yscA3 PRO 10 HA -1.18 0.10 0.38 -0.51 4.44 3.23 2yscA3 PRO 10 HB2 -0.67 0.11 -0.05 -0.04 2.28 1.63 2yscA3 PRO 10 HB3 -2.95 -0.01 0.06 -0.04 2.02 -0.92 2yscA3 PRO 10 HG2 0.02 -0.03 -0.14 -0.04 2.03 1.84 2yscA3 PRO 10 HG3 -0.35 0.10 -0.11 -0.04 2.03 1.63 2yscA3 PRO 10 HD2 -0.58 0.10 0.03 -0.04 3.68 3.20 2yscA3 PRO 10 HD3 -0.92 0.09 0.01 -0.04 3.65 2.78 2yscA3 PRO 11 HA -0.03 0.06 0.49 -0.51 4.44 4.45 2yscA3 PRO 11 HB2 -0.01 0.04 0.11 -0.04 2.28 2.38 2yscA3 PRO 11 HB3 0.04 0.04 0.13 -0.04 2.02 2.19 2yscA3 PRO 11 HG2 0.02 0.03 0.18 -0.04 2.03 2.22 2yscA3 PRO 11 HG3 0.15 0.05 0.12 -0.04 2.03 2.31 2yscA3 PRO 11 HD2 -0.45 0.08 0.19 -0.04 3.68 3.46 2yscA3 PRO 11 HD3 0.09 0.14 0.19 -0.04 3.65 4.03 2yscA3 GLY 12 H -0.05 0.23 0.30 -0.55 8.43 8.36 2yscA3 GLY 12 HA2 -0.22 0.04 0.37 -0.51 4.01 3.69 2yscA3 GLY 12 HA3 -0.26 0.10 0.72 -0.51 4.01 4.06 2yscA3 TRP 13 H 0.05 0.25 0.15 -0.55 7.97 7.88 2yscA3 TRP 13 HA -0.23 0.21 0.68 -0.75 4.62 4.53 2yscA3 TRP 13 HB2 -0.20 0.06 0.02 -0.04 3.23 3.06 2yscA3 TRP 13 HB3 -0.10 -0.02 -0.04 -0.04 3.23 3.03 2yscA3 TRP 13 HD1 -0.55 0.21 -0.10 -0.04 7.22 6.73 2yscA3 TRP 13 HE1 -0.99 0.03 -0.17 -0.04 10.20 9.03 2yscA3 TRP 13 HE3 -0.01 -0.03 -0.63 -0.04 7.59 6.88 2yscA3 TRP 13 HZ2 -0.32 0.05 -0.09 -0.04 7.44 7.03 2yscA3 TRP 13 HZ3 0.08 0.31 -0.19 -0.04 7.13 7.29 2yscA3 TRP 13 HH2 -0.04 -0.02 -0.11 -0.04 7.19 6.98 2yscA3 ARG 14 H 0.22 0.30 0.24 -0.55 8.46 8.67 2yscA3 ARG 14 HA 0.01 0.07 0.70 -0.75 4.34 4.36 2yscA3 ARG 14 HB2 -0.29 0.05 0.02 -0.04 1.90 1.64 2yscA3 ARG 14 HB3 0.13 -0.01 -0.09 -0.04 1.80 1.80 2yscA3 ARG 14 HG2 -0.06 -0.03 0.05 -0.04 1.67 1.59 2yscA3 ARG 14 HG3 -0.28 0.23 -0.33 -0.04 1.67 1.25 2yscA3 ARG 14 HD2 -1.10 0.01 -0.10 -0.04 3.22 1.99 2yscA3 ARG 14 HD3 0.19 -0.03 -0.06 -0.04 3.22 3.28 2yscA3 LYS 15 H -0.03 0.16 0.12 -0.55 8.42 8.11 2yscA3 LYS 15 HA -0.35 0.24 0.86 -0.75 4.32 4.31 2yscA3 LYS 15 HB2 -0.20 -0.01 0.06 -0.04 1.87 1.68 2yscA3 LYS 15 HB3 -0.13 -0.04 0.18 -0.04 1.79 1.76 2yscA3 LYS 15 HG2 -0.45 -0.05 -0.18 -0.04 1.46 0.74 2yscA3 LYS 15 HG3 -0.45 0.14 -0.08 -0.04 1.46 1.02 2yscA3 LYS 15 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2yscA3 LYS 15 HD3 -0.12 -0.02 -0.03 -0.04 1.68 1.48 2yscA3 LYS 15 HE2 0.06 0.02 -0.00 -0.04 2.99 3.02 2yscA3 LYS 15 HE3 0.00 -0.04 0.01 -0.04 2.99 2.93 2yscA3 ILE 16 H -0.53 0.42 0.33 -0.55 8.25 7.93 2yscA3 ILE 16 HA -0.34 0.17 0.85 -0.75 4.18 4.10 2yscA3 ILE 16 HB -1.12 -0.06 -0.02 -0.04 1.89 0.65 2yscA3 ILE 16 HG12 -0.15 0.11 -0.06 -0.04 1.49 1.35 2yscA3 ILE 16 HG13 0.06 -0.02 -0.07 -0.04 1.21 1.15 2yscA3 ILE 16 HG23 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2yscA3 ILE 16 HD13 0.19 0.02 -0.21 -0.04 0.88 0.84 2yscA3 HIS 17 H -0.16 0.17 0.13 -0.55 8.41 8.01 2yscA3 HIS 17 HA -0.07 0.31 1.11 -0.75 4.63 5.22 2yscA3 HIS 17 HB2 -0.03 -0.05 0.17 -0.04 3.26 3.32 2yscA3 HIS 17 HB3 -0.02 0.05 0.02 -0.04 3.20 3.21 2yscA3 HIS 17 HD2 -0.08 0.06 -0.05 -0.04 6.97 6.86 2yscA3 HIS 17 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 2yscA3 ASP 18 H 0.13 0.61 0.27 -0.55 8.40 8.86 2yscA3 ASP 18 HA 0.10 0.23 0.95 -0.75 4.63 5.16 2yscA3 ASP 18 HB2 0.21 0.06 -0.06 -0.04 2.71 2.88 2yscA3 ASP 18 HB3 0.27 -0.03 0.02 -0.04 2.70 2.91 2yscA3 ALA 19 H 0.07 0.16 0.15 -0.55 8.40 8.23 2yscA3 ALA 19 HA 0.04 0.11 0.34 -0.75 4.34 4.08 2yscA3 ALA 19 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2yscA3 ALA 20 H 0.11 -0.06 -0.40 -0.55 8.40 7.50 2yscA3 ALA 20 HA 0.03 0.09 0.44 -0.75 4.34 4.15 2yscA3 ALA 20 HB3 0.13 -0.01 -0.01 -0.04 1.41 1.48 2yscA3 GLY 21 H 0.16 0.04 -0.18 -0.55 8.43 7.91 2yscA3 GLY 21 HA2 0.07 0.10 0.25 -0.51 4.01 3.92 2yscA3 GLY 21 HA3 0.09 0.04 0.53 -0.51 4.01 4.17 2yscA3 THR 22 H 0.16 0.22 0.11 -0.55 8.28 8.22 2yscA3 THR 22 HA 0.02 0.27 1.08 -0.75 4.39 5.00 2yscA3 THR 22 HB 0.05 -0.03 0.15 -0.04 4.32 4.45 2yscA3 THR 22 HG23 -0.13 0.08 -0.04 -0.04 1.22 1.10 2yscA3 TYR 23 H -0.36 0.19 0.18 -0.55 8.29 7.75 2yscA3 TYR 23 HA 0.15 0.35 1.00 -0.75 4.56 5.31 2yscA3 TYR 23 HB2 -0.04 0.12 0.06 -0.04 3.06 3.16 2yscA3 TYR 23 HB3 0.20 -0.05 -0.10 -0.04 2.98 2.99 2yscA3 TYR 23 HD2 0.15 0.00 -0.32 -0.04 7.15 6.94 2yscA3 TYR 23 HE2 0.06 -0.02 -0.13 -0.04 6.85 6.71 2yscA3 TYR 24 H 0.39 0.52 0.24 -0.55 8.29 8.88 2yscA3 TYR 24 HA 0.16 0.21 1.04 -0.75 4.56 5.22 2yscA3 TYR 24 HB2 -0.10 0.10 0.17 -0.04 3.06 3.19 2yscA3 TYR 24 HB3 -0.14 -0.07 -0.02 -0.04 2.98 2.70 2yscA3 TYR 24 HD2 -0.06 0.07 -0.19 -0.04 7.15 6.93 2yscA3 TYR 24 HE2 -0.05 0.00 -0.13 -0.04 6.85 6.63 2yscA3 TRP 25 H 0.50 0.57 0.31 -0.55 7.97 8.80 2yscA3 TRP 25 HA 0.29 0.28 1.06 -0.75 4.62 5.50 2yscA3 TRP 25 HB2 0.24 -0.02 -0.04 -0.04 3.23 3.37 2yscA3 TRP 25 HB3 0.18 0.04 0.12 -0.04 3.23 3.53 2yscA3 TRP 25 HD1 -0.04 0.04 -0.22 -0.04 7.22 6.96 2yscA3 TRP 25 HE1 -0.09 0.08 -0.17 -0.04 10.20 9.98 2yscA3 TRP 25 HE3 0.03 -0.00 -0.07 -0.04 7.59 7.51 2yscA3 TRP 25 HZ2 -0.05 0.02 -0.06 -0.04 7.44 7.31 2yscA3 TRP 25 HZ3 -0.00 -0.02 -0.07 -0.04 7.13 7.00 2yscA3 TRP 25 HH2 -0.02 -0.01 -0.05 -0.04 7.19 7.06 2yscA3 HIS 26 H -0.02 0.76 0.24 -0.55 8.41 8.84 2yscA3 HIS 26 HA -1.35 0.11 0.68 -0.75 4.63 3.32 2yscA3 HIS 26 HB2 -2.96 0.12 0.00 -0.04 3.26 0.38 2yscA3 HIS 26 HB3 -0.90 -0.26 -0.07 -0.04 3.20 1.94 2yscA3 HIS 26 HD2 -1.36 -0.01 -0.57 -0.04 6.97 4.97 2yscA3 HIS 26 HE1 -0.20 0.09 -0.09 -0.04 7.75 7.51 2yscA3 VAL 27 H -0.78 0.66 0.13 -0.55 8.24 7.70 2yscA3 VAL 27 HA -0.32 0.06 0.44 -0.75 4.13 3.56 2yscA3 VAL 27 HB -0.47 0.05 0.33 -0.04 2.12 1.98 2yscA3 VAL 27 HG13 -0.18 -0.02 -0.12 -0.04 0.97 0.61 2yscA3 VAL 27 HG23 -0.66 -0.00 0.03 -0.04 0.95 0.28 2yscA3 PRO 28 HA -0.26 0.13 0.45 -0.51 4.44 4.25 2yscA3 PRO 28 HB2 -0.40 0.06 -0.04 -0.04 2.28 1.86 2yscA3 PRO 28 HB3 -0.30 0.06 0.11 -0.04 2.02 1.84 2yscA3 PRO 28 HG2 -1.86 -0.10 0.03 -0.04 2.03 0.06 2yscA3 PRO 28 HG3 -0.53 0.22 0.08 -0.04 2.03 1.77 2yscA3 PRO 28 HD2 -1.01 -0.08 0.07 -0.04 3.68 2.62 2yscA3 PRO 28 HD3 -0.48 0.18 0.26 -0.04 3.65 3.57 2yscA3 SER 29 H -1.27 0.09 -0.18 -0.55 8.46 6.55 2yscA3 SER 29 HA -0.19 0.15 0.42 -0.75 4.49 4.12 2yscA3 SER 29 HB2 -0.14 0.01 0.03 -0.04 3.95 3.81 2yscA3 SER 29 HB3 -0.13 -0.07 -0.03 -0.04 3.93 3.66 2yscA3 GLY 30 H -0.29 0.03 -1.17 -0.55 8.43 6.45 2yscA3 GLY 30 HA2 0.14 0.22 0.30 -0.51 4.01 4.16 2yscA3 GLY 30 HA3 0.01 -0.02 0.25 -0.51 4.01 3.74 2yscA3 SER 31 H -0.09 -0.09 -0.65 -0.55 8.46 7.09 2yscA3 SER 31 HA 0.06 0.19 0.96 -0.75 4.49 4.94 2yscA3 SER 31 HB2 0.05 0.23 -0.02 -0.04 3.95 4.17 2yscA3 SER 31 HB3 0.17 -0.10 -0.06 -0.04 3.93 3.90 2yscA3 THR 32 H 0.05 0.21 0.12 -0.55 8.28 8.11 2yscA3 THR 32 HA 0.31 0.38 1.09 -0.75 4.39 5.41 2yscA3 THR 32 HB -0.15 0.01 -0.05 -0.04 4.32 4.10 2yscA3 THR 32 HG23 0.09 0.03 -0.27 -0.04 1.22 1.03 2yscA3 GLN 33 H 0.23 0.44 0.24 -0.55 8.47 8.84 2yscA3 GLN 33 HA -0.18 0.17 0.97 -0.75 4.36 4.57 2yscA3 GLN 33 HB2 0.05 0.14 0.00 -0.04 2.15 2.30 2yscA3 GLN 33 HB3 0.05 -0.14 0.08 -0.04 2.02 1.97 2yscA3 GLN 33 HG2 0.04 0.06 -0.15 -0.04 2.40 2.31 2yscA3 GLN 33 HG3 0.18 -0.02 -0.20 -0.04 2.39 2.31 2yscA3 GLN 33 HE21 -0.02 0.06 -0.16 -0.04 6.97 6.81 2yscA3 GLN 33 HE22 0.01 0.00 -0.08 -0.04 7.69 7.58 2yscA3 TRP 34 H 0.05 0.09 0.18 -0.55 7.97 7.75 2yscA3 TRP 34 HA 0.15 0.11 0.61 -0.75 4.62 4.73 2yscA3 TRP 34 HB2 0.06 -0.05 0.14 -0.04 3.23 3.33 2yscA3 TRP 34 HB3 0.07 0.04 0.04 -0.04 3.23 3.34 2yscA3 TRP 34 HD1 0.04 -0.01 0.05 -0.04 7.22 7.25 2yscA3 TRP 34 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 2yscA3 TRP 34 HE3 0.13 0.07 -0.03 -0.04 7.59 7.72 2yscA3 TRP 34 HZ2 -0.02 0.00 -0.05 -0.04 7.44 7.34 2yscA3 TRP 34 HZ3 0.12 -0.06 -0.19 -0.04 7.13 6.97 2yscA3 TRP 34 HH2 -0.03 -0.03 -0.09 -0.04 7.19 7.00 2yscA3 GLN 35 H 0.21 -0.07 -0.00 -0.55 8.47 8.06 2yscA3 GLN 35 HA 0.15 0.19 0.60 -0.75 4.36 4.55 2yscA3 GLN 35 HB2 0.04 0.00 -0.03 -0.04 2.15 2.12 2yscA3 GLN 35 HB3 0.01 -0.03 0.13 -0.04 2.02 2.09 2yscA3 GLN 35 HG2 0.09 0.05 0.00 -0.04 2.40 2.50 2yscA3 GLN 35 HG3 0.17 -0.11 0.00 -0.04 2.39 2.41 2yscA3 GLN 35 HE21 0.03 0.01 0.02 -0.04 6.97 6.99 2yscA3 GLN 35 HE22 0.03 0.00 0.01 -0.04 7.69 7.69 2yscA3 ARG 36 H -0.09 0.09 0.10 -0.55 8.46 8.00 2yscA3 ARG 36 HA -0.95 0.17 0.57 -0.75 4.34 3.37 2yscA3 ARG 36 HB2 -0.22 -0.07 0.15 -0.04 1.90 1.72 2yscA3 ARG 36 HB3 -0.45 0.09 -0.04 -0.04 1.80 1.36 2yscA3 ARG 36 HG2 -0.72 0.00 -0.02 -0.04 1.67 0.89 2yscA3 ARG 36 HG3 -0.35 0.03 -0.06 -0.04 1.67 1.25 2yscA3 ARG 36 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 2yscA3 ARG 36 HD3 -0.12 -0.03 0.01 -0.04 3.22 3.04 2yscA3 PRO 37 HA -0.36 0.02 0.38 -0.51 4.44 3.97 2yscA3 PRO 37 HB2 -1.30 0.05 -0.09 -0.04 2.28 0.90 2yscA3 PRO 37 HB3 -0.90 0.01 0.03 -0.04 2.02 1.12 2yscA3 PRO 37 HG2 -2.35 -0.01 -0.02 -0.04 2.03 -0.40 2yscA3 PRO 37 HG3 -3.12 0.02 -0.04 -0.04 2.03 -1.15 2yscA3 PRO 37 HD2 -1.48 0.03 0.18 -0.04 3.68 2.37 2yscA3 PRO 37 HD3 -0.73 0.34 0.23 -0.04 3.65 3.45 2yscA3 THR 38 H -0.16 0.16 0.18 -0.55 8.28 7.91 2yscA3 THR 38 HA -0.17 0.32 0.97 -0.75 4.39 4.76 2yscA3 THR 38 HB 0.06 -0.05 0.03 -0.04 4.32 4.32 2yscA3 THR 38 HG23 -0.08 0.06 -0.15 -0.04 1.22 1.01 2yscA3 TRP 39 H 0.22 0.21 0.06 -0.55 7.97 7.90 2yscA3 TRP 39 HA 0.10 0.05 0.13 -0.75 4.62 4.14 2yscA3 TRP 39 HB2 0.01 0.01 0.04 -0.04 3.23 3.25 2yscA3 TRP 39 HB3 0.04 0.03 0.06 -0.04 3.23 3.31 2yscA3 TRP 39 HD1 -0.03 0.04 -0.00 -0.04 7.22 7.18 2yscA3 TRP 39 HE1 -0.01 0.02 -0.23 -0.04 10.20 9.95 2yscA3 TRP 39 HE3 0.06 0.01 0.02 -0.04 7.59 7.64 2yscA3 TRP 39 HZ2 0.03 0.04 -0.06 -0.04 7.44 7.41 2yscA3 TRP 39 HZ3 0.04 0.02 0.03 -0.04 7.13 7.18 2yscA3 TRP 39 HH2 0.04 0.02 0.04 -0.04 7.19 7.24