============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 6 1.040 -37.061 10.229 38.876 -99.200 -91.000 TRP6 6 1.020 -38.184 8.653 37.572 -99.200 -91.000 TYR 18 0.840 -40.033 -0.832 43.395 -99.200 -91.000 TYR 19 0.840 -41.610 5.624 37.142 -99.200 -91.000 PHE 20 1.000 -36.883 3.310 46.554 -99.200 -91.000 HIS 22 0.900 -32.774 5.894 44.564 -99.200 -91.000 TRP 29 1.040 -48.561 2.042 37.984 -99.200 -91.000 TRP6 29 1.020 -47.548 0.442 36.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6cA3 LYS 1 HA -0.10 -0.06 0.06 -0.75 4.32 3.47 1i6cA3 LYS 1 HB2 -0.05 -0.01 -0.03 -0.04 1.87 1.74 1i6cA3 LYS 1 HB3 -0.08 -0.05 -0.12 -0.04 1.79 1.50 1i6cA3 LYS 1 HG2 -0.03 0.01 -0.05 -0.04 1.46 1.35 1i6cA3 LYS 1 HG3 -0.04 0.01 -0.07 -0.04 1.46 1.33 1i6cA3 LYS 1 HD2 -0.06 -0.03 -0.06 -0.04 1.69 1.50 1i6cA3 LYS 1 HD3 -0.06 -0.01 -0.15 -0.04 1.68 1.42 1i6cA3 LYS 1 HE2 -0.02 0.15 -0.35 -0.04 2.99 2.74 1i6cA3 LYS 1 HE3 -0.03 0.04 -0.58 -0.04 2.99 2.38 1i6cA3 LEU 2 H -0.24 0.10 -0.00 -0.55 8.37 7.68 1i6cA3 LEU 2 HA -0.18 0.12 0.31 -0.75 4.35 3.84 1i6cA3 LEU 2 HB2 -0.81 -0.04 0.11 -0.04 1.64 0.85 1i6cA3 LEU 2 HB3 -0.44 -0.09 -0.12 -0.04 1.64 0.94 1i6cA3 LEU 2 HG -0.49 0.13 0.07 -0.04 1.64 1.31 1i6cA3 LEU 2 HD13 -1.80 -0.06 -0.13 -0.04 0.93 -1.11 1i6cA3 LEU 2 HD23 -0.09 0.00 -0.26 -0.04 0.89 0.51 1i6cA3 PRO 3 HA -0.34 -0.05 -0.19 -0.51 4.44 3.35 1i6cA3 PRO 3 HB2 0.03 0.00 0.00 -0.04 2.28 2.27 1i6cA3 PRO 3 HB3 -0.86 -0.04 0.09 -0.04 2.02 1.17 1i6cA3 PRO 3 HG2 -0.08 0.09 0.04 -0.04 2.03 2.05 1i6cA3 PRO 3 HG3 -0.17 -0.00 0.04 -0.04 2.03 1.86 1i6cA3 PRO 3 HD2 -0.15 0.19 -0.11 -0.04 3.68 3.56 1i6cA3 PRO 3 HD3 -0.34 -0.02 0.18 -0.04 3.65 3.43 1i6cA3 PRO 4 HA 0.02 0.02 0.42 -0.51 4.44 4.39 1i6cA3 PRO 4 HB2 -0.02 0.03 0.14 -0.04 2.28 2.39 1i6cA3 PRO 4 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1i6cA3 PRO 4 HG2 -0.04 0.04 0.15 -0.04 2.03 2.14 1i6cA3 PRO 4 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 1i6cA3 PRO 4 HD2 -0.07 0.41 0.53 -0.04 3.68 4.51 1i6cA3 PRO 4 HD3 -0.04 0.08 0.21 -0.04 3.65 3.86 1i6cA3 GLY 5 H 0.04 0.31 0.46 -0.55 8.43 8.70 1i6cA3 GLY 5 HA2 -0.10 0.03 0.39 -0.51 4.01 3.82 1i6cA3 GLY 5 HA3 -0.15 0.04 0.85 -0.51 4.01 4.23 1i6cA3 TRP 6 H 0.21 0.17 0.16 -0.55 7.97 7.97 1i6cA3 TRP 6 HA -0.41 0.32 0.69 -0.75 4.62 4.46 1i6cA3 TRP 6 HB2 -0.21 -0.06 -0.18 -0.04 3.23 2.73 1i6cA3 TRP 6 HB3 -0.20 -0.00 -0.18 -0.04 3.23 2.81 1i6cA3 TRP 6 HD1 -0.13 0.22 0.11 -0.04 7.22 7.38 1i6cA3 TRP 6 HE1 -0.11 0.01 0.00 -0.04 10.20 10.06 1i6cA3 TRP 6 HE3 -0.38 -0.04 -0.33 -0.04 7.59 6.80 1i6cA3 TRP 6 HZ2 -0.17 0.02 -0.01 -0.04 7.44 7.24 1i6cA3 TRP 6 HZ3 -1.66 -0.00 -0.14 -0.04 7.13 5.29 1i6cA3 TRP 6 HH2 -0.54 0.03 -0.03 -0.04 7.19 6.60 1i6cA3 GLU 7 H 0.39 0.21 0.13 -0.55 8.60 8.78 1i6cA3 GLU 7 HA -0.30 0.04 0.22 -0.75 4.29 3.50 1i6cA3 GLU 7 HB2 0.21 0.12 -0.04 -0.04 2.09 2.34 1i6cA3 GLU 7 HB3 0.25 -0.02 0.01 -0.04 1.99 2.20 1i6cA3 GLU 7 HG2 -0.15 -0.05 0.12 -0.04 2.34 2.22 1i6cA3 GLU 7 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.30 1i6cA3 LYS 8 H -0.36 0.11 0.06 -0.55 8.42 7.67 1i6cA3 LYS 8 HA 0.27 0.04 0.64 -0.75 4.32 4.52 1i6cA3 LYS 8 HB2 0.01 -0.00 0.10 -0.04 1.87 1.93 1i6cA3 LYS 8 HB3 -0.13 0.00 0.17 -0.04 1.79 1.79 1i6cA3 LYS 8 HG2 0.27 0.00 -0.09 -0.04 1.46 1.60 1i6cA3 LYS 8 HG3 0.16 0.01 -0.02 -0.04 1.46 1.57 1i6cA3 LYS 8 HD2 0.03 -0.01 -0.31 -0.04 1.69 1.36 1i6cA3 LYS 8 HD3 0.05 0.01 -0.10 -0.04 1.68 1.60 1i6cA3 LYS 8 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 1i6cA3 LYS 8 HE3 -0.05 0.00 0.02 -0.04 2.99 2.92 1i6cA3 ARG 9 H 0.04 0.35 0.26 -0.55 8.46 8.56 1i6cA3 ARG 9 HA -0.10 0.08 0.49 -0.75 4.34 4.06 1i6cA3 ARG 9 HB2 -0.27 0.16 0.19 -0.04 1.90 1.94 1i6cA3 ARG 9 HB3 -1.23 -0.04 -0.05 -0.04 1.80 0.44 1i6cA3 ARG 9 HG2 0.06 -0.01 -0.29 -0.04 1.67 1.38 1i6cA3 ARG 9 HG3 0.15 -0.01 -0.06 -0.04 1.67 1.71 1i6cA3 ARG 9 HD2 -0.08 0.00 -0.07 -0.04 3.22 3.03 1i6cA3 ARG 9 HD3 -0.07 -0.04 0.01 -0.04 3.22 3.08 1i6cA3 MET 10 H -0.05 0.19 0.19 -0.55 8.47 8.25 1i6cA3 MET 10 HA 0.07 0.03 0.51 -0.75 4.52 4.37 1i6cA3 MET 10 HB2 0.02 0.03 0.11 -0.04 2.15 2.27 1i6cA3 MET 10 HB3 0.04 0.00 0.00 -0.04 2.03 2.04 1i6cA3 MET 10 HG2 0.05 -0.01 -0.04 -0.04 2.63 2.59 1i6cA3 MET 10 HG3 0.04 0.02 -0.05 -0.04 2.56 2.53 1i6cA3 MET 10 HE3 0.09 -0.03 -0.23 -0.04 2.10 1.90 1i6cA3 SER 11 H 0.23 0.36 0.21 -0.55 8.46 8.71 1i6cA3 SER 11 HA 0.27 0.09 0.65 -0.75 4.49 4.74 1i6cA3 SER 11 HB2 0.23 0.20 0.18 -0.04 3.95 4.52 1i6cA3 SER 11 HB3 0.13 -0.23 0.22 -0.04 3.93 4.01 1i6cA3 ARG 12 H 0.11 0.36 0.21 -0.55 8.46 8.59 1i6cA3 ARG 12 HA 0.05 0.08 0.31 -0.75 4.34 4.02 1i6cA3 ARG 12 HB2 0.03 0.02 0.13 -0.04 1.90 2.03 1i6cA3 ARG 12 HB3 0.05 0.06 0.11 -0.04 1.80 1.97 1i6cA3 ARG 12 HG2 0.03 -0.03 0.08 -0.04 1.67 1.71 1i6cA3 ARG 12 HG3 0.01 0.03 -0.11 -0.04 1.67 1.56 1i6cA3 ARG 12 HD2 0.01 -0.00 0.00 -0.04 3.22 3.20 1i6cA3 ARG 12 HD3 0.02 0.02 0.03 -0.04 3.22 3.25 1i6cA3 SER 13 H 0.03 0.03 -0.54 -0.55 8.46 7.43 1i6cA3 SER 13 HA 0.01 0.14 0.66 -0.75 4.49 4.55 1i6cA3 SER 13 HB2 -0.00 -0.02 0.04 -0.04 3.95 3.92 1i6cA3 SER 13 HB3 0.00 -0.02 -0.06 -0.04 3.93 3.81 1i6cA3 SER 14 H 0.04 0.31 -0.23 -0.55 8.46 8.03 1i6cA3 SER 14 HA 0.04 -0.05 0.32 -0.75 4.49 4.05 1i6cA3 SER 14 HB2 0.02 -0.01 -0.16 -0.04 3.95 3.75 1i6cA3 SER 14 HB3 0.01 0.15 0.24 -0.04 3.93 4.29 1i6cA3 GLY 15 H 0.05 0.10 0.01 -0.55 8.43 8.04 1i6cA3 GLY 15 HA2 0.02 0.09 0.40 -0.51 4.01 4.01 1i6cA3 GLY 15 HA3 0.03 0.09 0.38 -0.51 4.01 3.99 1i6cA3 ARG 16 H 0.10 0.17 0.16 -0.55 8.46 8.33 1i6cA3 ARG 16 HA 0.17 0.12 0.88 -0.75 4.34 4.76 1i6cA3 ARG 16 HB2 0.10 -0.05 0.04 -0.04 1.90 1.96 1i6cA3 ARG 16 HB3 0.32 0.26 -0.05 -0.04 1.80 2.29 1i6cA3 ARG 16 HG2 -0.20 0.01 0.01 -0.04 1.67 1.45 1i6cA3 ARG 16 HG3 -0.02 0.01 0.09 -0.04 1.67 1.71 1i6cA3 ARG 16 HD2 -0.00 0.23 -0.22 -0.04 3.22 3.19 1i6cA3 ARG 16 HD3 -0.05 -0.06 -0.20 -0.04 3.22 2.87 1i6cA3 VAL 17 H 0.27 0.17 0.18 -0.55 8.24 8.30 1i6cA3 VAL 17 HA 0.16 0.10 0.89 -0.75 4.13 4.52 1i6cA3 VAL 17 HB 0.09 -0.04 0.03 -0.04 2.12 2.17 1i6cA3 VAL 17 HG13 0.11 0.01 0.06 -0.04 0.97 1.10 1i6cA3 VAL 17 HG23 0.04 -0.00 -0.16 -0.04 0.95 0.78 1i6cA3 TYR 18 H 0.01 0.75 0.38 -0.55 8.29 8.87 1i6cA3 TYR 18 HA 0.17 0.17 0.86 -0.75 4.56 5.01 1i6cA3 TYR 18 HB2 0.16 0.22 0.09 -0.04 3.06 3.48 1i6cA3 TYR 18 HB3 0.16 -0.02 -0.24 -0.04 2.98 2.84 1i6cA3 TYR 18 HD2 0.11 -0.01 -0.19 -0.04 7.15 7.02 1i6cA3 TYR 18 HE2 -0.20 0.02 -0.28 -0.04 6.85 6.35 1i6cA3 TYR 19 H 0.32 0.34 -0.03 -0.55 8.29 8.37 1i6cA3 TYR 19 HA 0.12 0.15 0.83 -0.75 4.56 4.90 1i6cA3 TYR 19 HB2 -0.08 -0.15 -0.14 -0.04 3.06 2.65 1i6cA3 TYR 19 HB3 -0.18 0.07 -0.20 -0.04 2.98 2.63 1i6cA3 TYR 19 HD2 -0.13 0.08 -0.40 -0.04 7.15 6.66 1i6cA3 TYR 19 HE2 -0.00 -0.03 -0.03 -0.04 6.85 6.74 1i6cA3 PHE 20 H 0.31 0.27 0.16 -0.55 8.34 8.53 1i6cA3 PHE 20 HA 0.16 0.36 0.75 -0.75 4.62 5.14 1i6cA3 PHE 20 HB2 0.24 -0.00 -0.35 -0.04 3.15 3.00 1i6cA3 PHE 20 HB3 0.14 0.10 0.09 -0.04 3.06 3.34 1i6cA3 PHE 20 HD2 0.27 -0.01 -0.28 -0.04 7.28 7.22 1i6cA3 PHE 20 HE2 0.16 -0.03 -0.16 -0.04 7.38 7.30 1i6cA3 PHE 20 HZ 0.14 0.05 -0.06 -0.04 7.32 7.41 1i6cA3 ASN 21 H -0.10 0.47 0.18 -0.55 8.53 8.54 1i6cA3 ASN 21 HA -0.34 0.20 0.57 -0.75 4.76 4.44 1i6cA3 ASN 21 HB2 -0.15 0.10 0.04 -0.04 2.88 2.83 1i6cA3 ASN 21 HB3 -0.16 -0.13 0.05 -0.04 2.79 2.51 1i6cA3 ASN 21 HD21 -0.17 -0.40 -0.16 -0.04 7.03 6.26 1i6cA3 ASN 21 HD22 -0.11 0.53 -0.15 -0.04 7.74 7.97 1i6cA3 HIS 22 H -0.81 0.74 0.30 -0.55 8.41 8.10 1i6cA3 HIS 22 HA -0.77 0.07 0.24 -0.75 4.63 3.41 1i6cA3 HIS 22 HB2 -0.08 -0.04 0.13 -0.04 3.26 3.23 1i6cA3 HIS 22 HB3 -0.03 0.00 0.01 -0.04 3.20 3.15 1i6cA3 HIS 22 HD2 -0.02 -0.05 0.01 -0.04 6.97 6.87 1i6cA3 HIS 22 HE1 0.06 -0.02 -0.25 -0.04 7.75 7.50 1i6cA3 ILE 23 H -0.11 0.15 0.11 -0.55 8.25 7.85 1i6cA3 ILE 23 HA 0.01 0.12 0.45 -0.75 4.18 4.01 1i6cA3 ILE 23 HB -0.01 0.04 0.05 -0.04 1.89 1.93 1i6cA3 ILE 23 HG12 -0.04 -0.01 0.11 -0.04 1.49 1.50 1i6cA3 ILE 23 HG13 -0.10 -0.07 0.20 -0.04 1.21 1.20 1i6cA3 ILE 23 HG23 0.02 -0.00 0.03 -0.04 0.93 0.94 1i6cA3 ILE 23 HD13 -0.04 0.06 0.01 -0.04 0.88 0.86 1i6cA3 THR 24 H -0.09 0.01 -0.20 -0.55 8.28 7.44 1i6cA3 THR 24 HA -0.02 0.11 0.63 -0.75 4.39 4.35 1i6cA3 THR 24 HB -0.08 -0.09 -0.02 -0.04 4.32 4.09 1i6cA3 THR 24 HG23 -0.02 0.03 -0.20 -0.04 1.22 0.98 1i6cA3 ASN 25 H -0.11 0.01 -0.38 -0.55 8.53 7.50 1i6cA3 ASN 25 HA 0.05 0.10 0.31 -0.75 4.76 4.47 1i6cA3 ASN 25 HB2 0.10 0.08 -0.10 -0.04 2.88 2.92 1i6cA3 ASN 25 HB3 0.09 0.12 0.27 -0.04 2.79 3.23 1i6cA3 ASN 25 HD21 0.13 0.03 0.11 -0.04 7.03 7.26 1i6cA3 ASN 25 HD22 0.16 -0.06 -0.00 -0.04 7.74 7.79 1i6cA3 ALA 26 H -0.04 0.32 0.05 -0.55 8.40 8.18 1i6cA3 ALA 26 HA 0.11 0.20 0.81 -0.75 4.34 4.71 1i6cA3 ALA 26 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1i6cA3 SER 27 H 0.25 0.23 -0.04 -0.55 8.46 8.36 1i6cA3 SER 27 HA 0.53 0.14 0.68 -0.75 4.49 5.09 1i6cA3 SER 27 HB2 0.10 0.02 -0.08 -0.04 3.95 3.95 1i6cA3 SER 27 HB3 0.30 -0.02 -0.07 -0.04 3.93 4.10 1i6cA3 GLN 28 H 0.31 0.78 0.31 -0.55 8.47 9.33 1i6cA3 GLN 28 HA 0.17 0.23 0.65 -0.75 4.36 4.66 1i6cA3 GLN 28 HB2 0.15 -0.04 0.15 -0.04 2.15 2.37 1i6cA3 GLN 28 HB3 0.11 -0.12 0.20 -0.04 2.02 2.16 1i6cA3 GLN 28 HG2 0.11 0.01 -0.42 -0.04 2.40 2.06 1i6cA3 GLN 28 HG3 0.11 0.26 -0.18 -0.04 2.39 2.54 1i6cA3 GLN 28 HE21 -0.02 0.04 0.02 -0.04 6.97 6.97 1i6cA3 GLN 28 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.59 1i6cA3 TRP 29 H 0.22 0.17 0.19 -0.55 7.97 8.01 1i6cA3 TRP 29 HA 0.00 0.15 0.41 -0.75 4.62 4.43 1i6cA3 TRP 29 HB2 0.02 0.10 0.19 -0.04 3.23 3.50 1i6cA3 TRP 29 HB3 -0.00 0.00 0.15 -0.04 3.23 3.34 1i6cA3 TRP 29 HD1 -0.04 0.01 -0.02 -0.04 7.22 7.13 1i6cA3 TRP 29 HE1 -0.05 0.01 0.05 -0.04 10.20 10.17 1i6cA3 TRP 29 HE3 0.01 0.25 0.19 -0.04 7.59 8.00 1i6cA3 TRP 29 HZ2 -0.04 -0.01 0.05 -0.04 7.44 7.40 1i6cA3 TRP 29 HZ3 -0.01 -0.09 0.11 -0.04 7.13 7.10 1i6cA3 TRP 29 HH2 -0.02 -0.03 0.05 -0.04 7.19 7.15 1i6cA3 GLU 30 H 0.01 0.02 -0.03 -0.55 8.60 8.05 1i6cA3 GLU 30 HA -0.25 0.18 0.32 -0.75 4.29 3.79 1i6cA3 GLU 30 HB2 0.08 -0.07 -0.14 -0.04 2.09 1.92 1i6cA3 GLU 30 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 1i6cA3 GLU 30 HG2 -0.01 0.10 -0.08 -0.04 2.34 2.31 1i6cA3 GLU 30 HG3 0.04 -0.02 -0.04 -0.04 2.34 2.28 1i6cA3 ARG 31 H -0.31 0.21 0.22 -0.55 8.46 8.03 1i6cA3 ARG 31 HA 0.10 0.02 0.44 -0.75 4.34 4.14 1i6cA3 ARG 31 HB2 -0.05 0.07 0.04 -0.04 1.90 1.92 1i6cA3 ARG 31 HB3 0.08 -0.04 0.07 -0.04 1.80 1.87 1i6cA3 ARG 31 HG2 -0.07 0.00 0.06 -0.04 1.67 1.62 1i6cA3 ARG 31 HG3 -0.42 -0.02 0.06 -0.04 1.67 1.25 1i6cA3 ARG 31 HD2 -0.49 0.01 0.09 -0.04 3.22 2.79 1i6cA3 ARG 31 HD3 -0.47 0.06 0.22 -0.04 3.22 2.99 1i6cA3 PRO 32 HA -0.13 0.16 0.36 -0.51 4.44 4.32 1i6cA3 PRO 32 HB2 -0.12 0.06 0.01 -0.04 2.28 2.19 1i6cA3 PRO 32 HB3 -0.22 0.03 0.12 -0.04 2.02 1.91 1i6cA3 PRO 32 HG2 -0.17 0.04 0.07 -0.04 2.03 1.93 1i6cA3 PRO 32 HG3 -0.54 0.03 0.10 -0.04 2.03 1.58 1i6cA3 PRO 32 HD2 -0.29 0.07 0.19 -0.04 3.68 3.61 1i6cA3 PRO 32 HD3 -0.75 0.13 0.22 -0.04 3.65 3.21 1i6cA3 SER 33 H -0.05 0.06 -0.32 -0.55 8.46 7.61 1i6cA3 SER 33 HA -0.00 0.00 0.21 -0.75 4.49 3.95 1i6cA3 SER 33 HB2 -0.02 0.16 -0.31 -0.04 3.95 3.74 1i6cA3 SER 33 HB3 -0.01 -0.11 -0.15 -0.04 3.93 3.62 1i6cA3 GLY 34 H -0.02 0.48 -0.41 -0.55 8.43 7.92 1i6cA3 GLY 34 HA2 -0.01 0.04 0.44 -0.51 4.01 3.97 1i6cA3 GLY 34 HA3 -0.00 -0.02 0.18 -0.51 4.01 3.66 1i6cA3 ASN 35 H -0.01 -0.15 -0.01 -0.55 8.53 7.82 1i6cA3 ASN 35 HA -0.01 0.25 0.84 -0.75 4.76 5.09 1i6cA3 ASN 35 HB2 -0.00 -0.17 0.02 -0.04 2.88 2.68 1i6cA3 ASN 35 HB3 -0.01 0.07 -0.05 -0.04 2.79 2.76 1i6cA3 ASN 35 HD21 -0.00 -0.12 -0.10 -0.04 7.03 6.76 1i6cA3 ASN 35 HD22 -0.00 0.06 -0.10 -0.04 7.74 7.66 1i6cA3 SER 36 H -0.01 -0.28 0.06 -0.55 8.46 7.70 1i6cA3 SER 36 HA -0.00 0.24 0.49 -0.75 4.49 4.47 1i6cA3 SER 36 HB2 0.00 0.09 -0.01 -0.04 3.95 4.00 1i6cA3 SER 36 HB3 -0.00 0.05 -0.10 -0.04 3.93 3.84 1i6cA3 SER 37 H 0.00 0.07 -0.06 -0.55 8.46 7.92 1i6cA3 SER 37 HA 0.01 0.15 0.38 -0.75 4.49 4.27 1i6cA3 SER 37 HB2 0.02 0.25 0.10 -0.04 3.95 4.28 1i6cA3 SER 37 HB3 0.02 -0.13 -0.14 -0.04 3.93 3.63 1i6cA3 SER 38 H 0.01 -0.04 0.06 -0.55 8.46 7.94 1i6cA3 SER 38 HA 0.03 0.18 0.64 -0.75 4.49 4.59 1i6cA3 SER 38 HB2 0.01 -0.11 0.17 -0.04 3.95 3.98 1i6cA3 SER 38 HB3 0.02 0.06 0.07 -0.04 3.93 4.04 1i6cA3 GLY 39 H 0.01 -0.01 0.01 -0.55 8.43 7.89 1i6cA3 GLY 39 HA2 0.00 0.36 0.18 -0.51 4.01 4.04 1i6cA3 GLY 39 HA3 0.00 0.11 0.17 -0.51 4.01 3.79