============================================================================= 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 -38.629 10.623 38.758 -99.200 -91.000 TRP6 6 1.020 -39.569 8.832 37.583 -99.200 -91.000 TYR 18 0.840 -39.934 -1.295 43.234 -99.200 -91.000 TYR 19 0.840 -42.954 4.289 37.281 -99.200 -91.000 PHE 20 1.000 -36.715 3.747 46.314 -99.200 -91.000 HIS 22 0.900 -33.028 7.484 43.921 -99.200 -91.000 TRP 29 1.040 -48.318 -0.498 39.968 -99.200 -91.000 TRP6 29 1.020 -47.818 -2.294 38.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6cA6 LYS 1 HA -0.08 -0.10 0.16 -0.75 4.32 3.54 1i6cA6 LYS 1 HB2 -0.05 0.01 -0.07 -0.04 1.87 1.71 1i6cA6 LYS 1 HB3 -0.06 -0.03 -0.14 -0.04 1.79 1.52 1i6cA6 LYS 1 HG2 -0.04 -0.02 -0.00 -0.04 1.46 1.35 1i6cA6 LYS 1 HG3 -0.03 0.01 -0.02 -0.04 1.46 1.38 1i6cA6 LYS 1 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 1i6cA6 LYS 1 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.59 1i6cA6 LYS 1 HE2 -0.03 0.02 -0.05 -0.04 2.99 2.89 1i6cA6 LYS 1 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.80 1i6cA6 LEU 2 H -0.14 0.04 0.01 -0.55 8.37 7.72 1i6cA6 LEU 2 HA -0.12 0.11 0.33 -0.75 4.35 3.91 1i6cA6 LEU 2 HB2 -0.09 -0.00 -0.22 -0.04 1.64 1.28 1i6cA6 LEU 2 HB3 -0.09 0.16 -0.26 -0.04 1.64 1.41 1i6cA6 LEU 2 HG -0.43 -0.02 -0.04 -0.04 1.64 1.11 1i6cA6 LEU 2 HD13 -1.06 -0.03 -0.19 -0.04 0.93 -0.39 1i6cA6 LEU 2 HD23 -0.17 -0.01 -0.14 -0.04 0.89 0.52 1i6cA6 PRO 3 HA -0.51 -0.01 0.10 -0.51 4.44 3.51 1i6cA6 PRO 3 HB2 -0.07 0.04 0.05 -0.04 2.28 2.26 1i6cA6 PRO 3 HB3 -0.51 0.00 0.09 -0.04 2.02 1.56 1i6cA6 PRO 3 HG2 -0.15 0.05 0.11 -0.04 2.03 2.01 1i6cA6 PRO 3 HG3 -0.23 0.06 0.09 -0.04 2.03 1.92 1i6cA6 PRO 3 HD2 -0.29 0.04 0.21 -0.04 3.68 3.59 1i6cA6 PRO 3 HD3 -0.65 0.12 0.11 -0.04 3.65 3.19 1i6cA6 PRO 4 HA 0.06 0.03 0.44 -0.51 4.44 4.45 1i6cA6 PRO 4 HB2 0.00 0.03 0.11 -0.04 2.28 2.39 1i6cA6 PRO 4 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1i6cA6 PRO 4 HG2 -0.03 0.04 0.02 -0.04 2.03 2.02 1i6cA6 PRO 4 HG3 -0.02 0.04 0.02 -0.04 2.03 2.03 1i6cA6 PRO 4 HD2 -0.07 0.07 -0.36 -0.04 3.68 3.28 1i6cA6 PRO 4 HD3 -0.04 0.09 0.07 -0.04 3.65 3.73 1i6cA6 GLY 5 H 0.10 0.32 0.50 -0.55 8.43 8.81 1i6cA6 GLY 5 HA2 0.01 0.03 0.43 -0.51 4.01 3.97 1i6cA6 GLY 5 HA3 -0.04 -0.02 0.85 -0.51 4.01 4.29 1i6cA6 TRP 6 H 0.28 0.17 0.19 -0.55 7.97 8.06 1i6cA6 TRP 6 HA -0.30 0.28 0.87 -0.75 4.62 4.72 1i6cA6 TRP 6 HB2 -0.02 0.12 -0.00 -0.04 3.23 3.28 1i6cA6 TRP 6 HB3 -0.08 0.10 -0.25 -0.04 3.23 2.95 1i6cA6 TRP 6 HD1 -0.02 0.19 0.16 -0.04 7.22 7.51 1i6cA6 TRP 6 HE1 0.01 0.00 -0.01 -0.04 10.20 10.17 1i6cA6 TRP 6 HE3 0.09 0.05 -0.24 -0.04 7.59 7.45 1i6cA6 TRP 6 HZ2 0.06 0.03 -0.04 -0.04 7.44 7.45 1i6cA6 TRP 6 HZ3 -0.04 -0.02 -0.13 -0.04 7.13 6.90 1i6cA6 TRP 6 HH2 0.20 0.01 -0.04 -0.04 7.19 7.33 1i6cA6 GLU 7 H 0.54 0.52 0.24 -0.55 8.60 9.36 1i6cA6 GLU 7 HA -0.30 0.05 0.05 -0.75 4.29 3.34 1i6cA6 GLU 7 HB2 0.20 0.12 0.02 -0.04 2.09 2.39 1i6cA6 GLU 7 HB3 0.26 -0.05 -0.07 -0.04 1.99 2.09 1i6cA6 GLU 7 HG2 -0.14 0.03 0.07 -0.04 2.34 2.26 1i6cA6 GLU 7 HG3 -0.10 -0.02 0.07 -0.04 2.34 2.25 1i6cA6 LYS 8 H -0.08 0.09 0.07 -0.55 8.42 7.94 1i6cA6 LYS 8 HA -0.20 0.12 0.91 -0.75 4.32 4.39 1i6cA6 LYS 8 HB2 -0.72 0.08 0.03 -0.04 1.87 1.21 1i6cA6 LYS 8 HB3 -0.74 -0.03 0.08 -0.04 1.79 1.06 1i6cA6 LYS 8 HG2 -0.22 0.01 0.03 -0.04 1.46 1.23 1i6cA6 LYS 8 HG3 -0.25 -0.05 0.13 -0.04 1.46 1.26 1i6cA6 LYS 8 HD2 -0.21 0.01 -0.19 -0.04 1.69 1.26 1i6cA6 LYS 8 HD3 -0.18 0.01 -0.06 -0.04 1.68 1.41 1i6cA6 LYS 8 HE2 -0.11 -0.00 -0.01 -0.04 2.99 2.82 1i6cA6 LYS 8 HE3 -0.14 0.01 0.02 -0.04 2.99 2.84 1i6cA6 ARG 9 H -0.32 0.74 0.21 -0.55 8.46 8.54 1i6cA6 ARG 9 HA -0.20 0.09 0.74 -0.75 4.34 4.21 1i6cA6 ARG 9 HB2 -0.42 -0.03 -0.12 -0.04 1.90 1.29 1i6cA6 ARG 9 HB3 -0.31 0.06 -0.11 -0.04 1.80 1.40 1i6cA6 ARG 9 HG2 -0.05 0.05 -0.29 -0.04 1.67 1.34 1i6cA6 ARG 9 HG3 0.11 0.13 -0.40 -0.04 1.67 1.47 1i6cA6 ARG 9 HD2 -0.28 -0.02 -0.14 -0.04 3.22 2.74 1i6cA6 ARG 9 HD3 -0.16 0.01 -0.11 -0.04 3.22 2.92 1i6cA6 MET 10 H -0.18 0.15 0.13 -0.55 8.47 8.02 1i6cA6 MET 10 HA -0.10 0.01 0.51 -0.75 4.52 4.18 1i6cA6 MET 10 HB2 -0.06 -0.01 0.14 -0.04 2.15 2.18 1i6cA6 MET 10 HB3 -0.01 0.09 0.02 -0.04 2.03 2.08 1i6cA6 MET 10 HG2 -0.07 -0.02 0.05 -0.04 2.63 2.55 1i6cA6 MET 10 HG3 -0.03 0.01 0.04 -0.04 2.56 2.53 1i6cA6 MET 10 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.93 1i6cA6 SER 11 H 0.07 0.40 0.25 -0.55 8.46 8.63 1i6cA6 SER 11 HA 0.49 0.03 0.30 -0.75 4.49 4.56 1i6cA6 SER 11 HB2 0.25 -0.01 -0.14 -0.04 3.95 4.01 1i6cA6 SER 11 HB3 0.13 -0.12 0.04 -0.04 3.93 3.94 1i6cA6 ARG 12 H 0.16 0.13 0.05 -0.55 8.46 8.25 1i6cA6 ARG 12 HA 0.07 0.17 0.42 -0.75 4.34 4.25 1i6cA6 ARG 12 HB2 0.01 -0.02 0.15 -0.04 1.90 2.00 1i6cA6 ARG 12 HB3 0.02 0.03 0.17 -0.04 1.80 1.97 1i6cA6 ARG 12 HG2 0.08 0.06 -0.05 -0.04 1.67 1.73 1i6cA6 ARG 12 HG3 0.14 -0.03 0.00 -0.04 1.67 1.74 1i6cA6 ARG 12 HD2 -0.07 -0.01 0.02 -0.04 3.22 3.11 1i6cA6 ARG 12 HD3 -0.01 0.00 0.00 -0.04 3.22 3.17 1i6cA6 SER 13 H 0.06 0.43 -0.46 -0.55 8.46 7.94 1i6cA6 SER 13 HA 0.02 0.10 0.45 -0.75 4.49 4.31 1i6cA6 SER 13 HB2 0.01 0.20 -0.04 -0.04 3.95 4.08 1i6cA6 SER 13 HB3 0.02 -0.10 -0.10 -0.04 3.93 3.72 1i6cA6 SER 14 H 0.04 0.17 0.00 -0.55 8.46 8.13 1i6cA6 SER 14 HA 0.03 0.10 0.66 -0.75 4.49 4.53 1i6cA6 SER 14 HB2 0.02 0.12 -0.22 -0.04 3.95 3.83 1i6cA6 SER 14 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 1i6cA6 GLY 15 H 0.05 0.13 0.13 -0.55 8.43 8.20 1i6cA6 GLY 15 HA2 0.05 0.03 0.30 -0.51 4.01 3.88 1i6cA6 GLY 15 HA3 0.05 0.11 0.22 -0.51 4.01 3.88 1i6cA6 ARG 16 H 0.10 0.04 0.01 -0.55 8.46 8.05 1i6cA6 ARG 16 HA 0.21 0.21 0.56 -0.75 4.34 4.57 1i6cA6 ARG 16 HB2 0.23 -0.08 -0.06 -0.04 1.90 1.94 1i6cA6 ARG 16 HB3 0.51 0.09 0.05 -0.04 1.80 2.41 1i6cA6 ARG 16 HG2 0.14 0.01 -0.00 -0.04 1.67 1.78 1i6cA6 ARG 16 HG3 0.26 0.14 0.09 -0.04 1.67 2.11 1i6cA6 ARG 16 HD2 0.09 -0.01 -0.47 -0.04 3.22 2.78 1i6cA6 ARG 16 HD3 0.06 -0.07 -0.14 -0.04 3.22 3.02 1i6cA6 VAL 17 H 0.28 0.31 0.19 -0.55 8.24 8.46 1i6cA6 VAL 17 HA 0.01 0.02 0.65 -0.75 4.13 4.06 1i6cA6 VAL 17 HB -0.04 -0.01 -0.00 -0.04 2.12 2.03 1i6cA6 VAL 17 HG13 -0.02 0.00 -0.00 -0.04 0.97 0.92 1i6cA6 VAL 17 HG23 -0.20 0.01 -0.21 -0.04 0.95 0.50 1i6cA6 TYR 18 H -0.22 0.62 0.22 -0.55 8.29 8.36 1i6cA6 TYR 18 HA 0.44 0.16 0.80 -0.75 4.56 5.21 1i6cA6 TYR 18 HB2 0.35 0.28 0.29 -0.04 3.06 3.93 1i6cA6 TYR 18 HB3 0.34 -0.09 -0.01 -0.04 2.98 3.18 1i6cA6 TYR 18 HD2 0.20 -0.01 -0.11 -0.04 7.15 7.20 1i6cA6 TYR 18 HE2 0.03 -0.00 -0.20 -0.04 6.85 6.63 1i6cA6 TYR 19 H 0.63 0.71 0.20 -0.55 8.29 9.28 1i6cA6 TYR 19 HA 0.23 0.11 0.89 -0.75 4.56 5.03 1i6cA6 TYR 19 HB2 0.08 -0.13 -0.24 -0.04 3.06 2.73 1i6cA6 TYR 19 HB3 0.05 0.06 -0.14 -0.04 2.98 2.91 1i6cA6 TYR 19 HD2 -0.06 -0.02 -0.49 -0.04 7.15 6.53 1i6cA6 TYR 19 HE2 0.03 0.04 -0.12 -0.04 6.85 6.76 1i6cA6 PHE 20 H 0.48 0.41 0.19 -0.55 8.34 8.86 1i6cA6 PHE 20 HA 0.23 0.31 1.10 -0.75 4.62 5.51 1i6cA6 PHE 20 HB2 0.34 -0.05 -0.32 -0.04 3.15 3.08 1i6cA6 PHE 20 HB3 0.24 0.10 0.01 -0.04 3.06 3.36 1i6cA6 PHE 20 HD2 0.33 -0.02 -0.25 -0.04 7.28 7.30 1i6cA6 PHE 20 HE2 0.23 -0.05 -0.22 -0.04 7.38 7.31 1i6cA6 PHE 20 HZ 0.13 0.01 -0.05 -0.04 7.32 7.37 1i6cA6 ASN 21 H -0.69 0.47 0.31 -0.55 8.53 8.08 1i6cA6 ASN 21 HA -0.22 0.26 0.80 -0.75 4.76 4.84 1i6cA6 ASN 21 HB2 -0.18 0.16 0.07 -0.04 2.88 2.90 1i6cA6 ASN 21 HB3 -0.27 -0.21 0.13 -0.04 2.79 2.40 1i6cA6 ASN 21 HD21 -0.16 -0.04 -0.01 -0.04 7.03 6.77 1i6cA6 ASN 21 HD22 -0.08 0.30 -0.01 -0.04 7.74 7.92 1i6cA6 HIS 22 H -0.47 0.87 0.30 -0.55 8.41 8.56 1i6cA6 HIS 22 HA 0.04 0.08 0.53 -0.75 4.63 4.52 1i6cA6 HIS 22 HB2 0.06 -0.02 0.13 -0.04 3.26 3.39 1i6cA6 HIS 22 HB3 0.11 -0.01 0.02 -0.04 3.20 3.28 1i6cA6 HIS 22 HD2 0.07 -0.06 -0.04 -0.04 6.97 6.89 1i6cA6 HIS 22 HE1 0.24 -0.03 -0.41 -0.04 7.75 7.52 1i6cA6 ILE 23 H -0.02 0.22 0.13 -0.55 8.25 8.03 1i6cA6 ILE 23 HA 0.04 0.12 0.37 -0.75 4.18 3.96 1i6cA6 ILE 23 HB -0.00 0.07 0.10 -0.04 1.89 2.02 1i6cA6 ILE 23 HG12 0.07 -0.03 0.02 -0.04 1.49 1.52 1i6cA6 ILE 23 HG13 0.02 0.02 0.23 -0.04 1.21 1.44 1i6cA6 ILE 23 HG23 0.02 -0.00 -0.01 -0.04 0.93 0.90 1i6cA6 ILE 23 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.79 1i6cA6 THR 24 H -0.06 0.02 -0.13 -0.55 8.28 7.56 1i6cA6 THR 24 HA -0.02 0.10 0.63 -0.75 4.39 4.34 1i6cA6 THR 24 HB -0.10 -0.06 -0.06 -0.04 4.32 4.06 1i6cA6 THR 24 HG23 -0.04 0.03 -0.26 -0.04 1.22 0.90 1i6cA6 ASN 25 H -0.15 -0.03 -0.40 -0.55 8.53 7.40 1i6cA6 ASN 25 HA -0.15 0.13 0.38 -0.75 4.76 4.38 1i6cA6 ASN 25 HB2 0.07 0.07 -0.09 -0.04 2.88 2.90 1i6cA6 ASN 25 HB3 0.05 0.13 0.31 -0.04 2.79 3.24 1i6cA6 ASN 25 HD21 0.10 0.02 0.09 -0.04 7.03 7.20 1i6cA6 ASN 25 HD22 0.17 -0.06 -0.01 -0.04 7.74 7.80 1i6cA6 ALA 26 H -0.49 0.31 0.18 -0.55 8.40 7.85 1i6cA6 ALA 26 HA 0.04 0.10 0.71 -0.75 4.34 4.45 1i6cA6 ALA 26 HB3 -0.05 0.05 -0.10 -0.04 1.41 1.27 1i6cA6 SER 27 H 0.15 0.16 0.14 -0.55 8.46 8.37 1i6cA6 SER 27 HA 0.45 0.21 0.99 -0.75 4.49 5.39 1i6cA6 SER 27 HB2 -0.00 0.06 0.06 -0.04 3.95 4.02 1i6cA6 SER 27 HB3 0.27 -0.03 0.05 -0.04 3.93 4.18 1i6cA6 GLN 28 H 0.31 0.71 0.40 -0.55 8.47 9.34 1i6cA6 GLN 28 HA 0.16 0.16 0.49 -0.75 4.36 4.43 1i6cA6 GLN 28 HB2 0.09 -0.12 0.18 -0.04 2.15 2.27 1i6cA6 GLN 28 HB3 0.07 0.14 0.05 -0.04 2.02 2.23 1i6cA6 GLN 28 HG2 0.06 0.13 -0.10 -0.04 2.40 2.45 1i6cA6 GLN 28 HG3 0.05 -0.13 -0.03 -0.04 2.39 2.24 1i6cA6 GLN 28 HE21 -0.12 0.05 -0.00 -0.04 6.97 6.85 1i6cA6 GLN 28 HE22 -0.06 -0.02 -0.06 -0.04 7.69 7.50 1i6cA6 TRP 29 H 0.25 0.12 0.18 -0.55 7.97 7.98 1i6cA6 TRP 29 HA 0.33 -0.06 0.68 -0.75 4.62 4.81 1i6cA6 TRP 29 HB2 0.22 0.04 0.21 -0.04 3.23 3.66 1i6cA6 TRP 29 HB3 0.11 -0.01 -0.12 -0.04 3.23 3.17 1i6cA6 TRP 29 HD1 0.01 -0.02 -0.05 -0.04 7.22 7.12 1i6cA6 TRP 29 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.16 1i6cA6 TRP 29 HE3 0.16 0.09 0.10 -0.04 7.59 7.90 1i6cA6 TRP 29 HZ2 0.03 -0.01 0.03 -0.04 7.44 7.46 1i6cA6 TRP 29 HZ3 0.09 -0.11 0.11 -0.04 7.13 7.18 1i6cA6 TRP 29 HH2 0.05 -0.00 0.06 -0.04 7.19 7.26 1i6cA6 GLU 30 H -0.12 0.07 0.09 -0.55 8.60 8.09 1i6cA6 GLU 30 HA -0.79 0.18 0.81 -0.75 4.29 3.73 1i6cA6 GLU 30 HB2 -0.18 0.02 -0.23 -0.04 2.09 1.66 1i6cA6 GLU 30 HB3 -0.15 -0.00 0.00 -0.04 1.99 1.80 1i6cA6 GLU 30 HG2 -0.23 0.15 -0.07 -0.04 2.34 2.15 1i6cA6 GLU 30 HG3 -0.26 -0.01 0.05 -0.04 2.34 2.08 1i6cA6 ARG 31 H -0.62 0.13 0.14 -0.55 8.46 7.55 1i6cA6 ARG 31 HA -0.55 0.11 0.42 -0.75 4.34 3.57 1i6cA6 ARG 31 HB2 -0.14 0.02 0.11 -0.04 1.90 1.85 1i6cA6 ARG 31 HB3 -0.18 -0.01 0.12 -0.04 1.80 1.70 1i6cA6 ARG 31 HG2 -0.06 -0.06 -0.14 -0.04 1.67 1.37 1i6cA6 ARG 31 HG3 0.19 0.01 0.00 -0.04 1.67 1.83 1i6cA6 ARG 31 HD2 0.15 -0.01 0.01 -0.04 3.22 3.33 1i6cA6 ARG 31 HD3 0.02 -0.03 0.03 -0.04 3.22 3.20 1i6cA6 PRO 32 HA -0.20 0.12 0.41 -0.51 4.44 4.27 1i6cA6 PRO 32 HB2 -0.19 0.02 0.11 -0.04 2.28 2.18 1i6cA6 PRO 32 HB3 -0.31 0.01 0.13 -0.04 2.02 1.82 1i6cA6 PRO 32 HG2 -0.23 0.06 -0.16 -0.04 2.03 1.65 1i6cA6 PRO 32 HG3 -0.66 0.02 0.02 -0.04 2.03 1.37 1i6cA6 PRO 32 HD2 -0.66 0.07 0.13 -0.04 3.68 3.19 1i6cA6 PRO 32 HD3 -0.77 0.14 0.12 -0.04 3.65 3.10 1i6cA6 SER 33 H -0.14 0.25 -0.90 -0.55 8.46 7.13 1i6cA6 SER 33 HA -0.04 0.01 0.31 -0.75 4.49 4.01 1i6cA6 SER 33 HB2 -0.05 0.02 -0.07 -0.04 3.95 3.81 1i6cA6 SER 33 HB3 -0.03 0.04 0.01 -0.04 3.93 3.91 1i6cA6 GLY 34 H -0.04 0.47 0.09 -0.55 8.43 8.40 1i6cA6 GLY 34 HA2 0.02 0.02 0.26 -0.51 4.01 3.80 1i6cA6 GLY 34 HA3 0.02 0.11 0.49 -0.51 4.01 4.12 1i6cA6 ASN 35 H -0.00 0.22 -0.17 -0.55 8.53 8.03 1i6cA6 ASN 35 HA -0.01 0.12 0.57 -0.75 4.76 4.69 1i6cA6 ASN 35 HB2 0.01 -0.01 0.09 -0.04 2.88 2.92 1i6cA6 ASN 35 HB3 0.00 0.01 0.11 -0.04 2.79 2.86 1i6cA6 ASN 35 HD21 0.02 -0.07 -0.24 -0.04 7.03 6.69 1i6cA6 ASN 35 HD22 0.02 0.02 -0.08 -0.04 7.74 7.66 1i6cA6 SER 36 H -0.02 0.16 -0.06 -0.55 8.46 8.00 1i6cA6 SER 36 HA -0.02 -0.13 0.24 -0.75 4.49 3.83 1i6cA6 SER 36 HB2 -0.01 0.01 0.03 -0.04 3.95 3.94 1i6cA6 SER 36 HB3 -0.01 0.15 0.11 -0.04 3.93 4.14 1i6cA6 SER 37 H -0.01 0.20 0.11 -0.55 8.46 8.21 1i6cA6 SER 37 HA -0.01 0.05 0.40 -0.75 4.49 4.18 1i6cA6 SER 37 HB2 -0.00 0.04 -0.11 -0.04 3.95 3.83 1i6cA6 SER 37 HB3 -0.01 0.09 0.01 -0.04 3.93 3.98 1i6cA6 SER 38 H -0.02 0.55 -0.31 -0.55 8.46 8.13 1i6cA6 SER 38 HA -0.02 0.16 0.32 -0.75 4.49 4.20 1i6cA6 SER 38 HB2 -0.02 0.04 0.05 -0.04 3.95 3.99 1i6cA6 SER 38 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.97 1i6cA6 GLY 39 H -0.02 0.18 -0.45 -0.55 8.43 7.59 1i6cA6 GLY 39 HA2 -0.03 0.11 0.12 -0.51 4.01 3.70 1i6cA6 GLY 39 HA3 -0.04 0.21 0.24 -0.51 4.01 3.91