============================================================================= 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 -38.417 10.882 39.491 -99.200 -91.000 TRP6 6 1.020 -39.217 9.308 37.966 -99.200 -91.000 TYR 18 0.840 -39.585 -0.959 43.332 -99.200 -91.000 TYR 19 0.840 -42.730 5.030 37.195 -99.200 -91.000 PHE 20 1.000 -36.865 3.078 46.275 -99.200 -91.000 HIS 22 0.900 -33.050 6.296 43.962 -99.200 -91.000 TRP 29 1.040 -48.737 0.220 38.588 -99.200 -91.000 TRP6 29 1.020 -47.556 -1.279 37.225 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6cA4 LYS 1 HA -0.09 -0.11 0.16 -0.75 4.32 3.53 1i6cA4 LYS 1 HB2 -0.03 0.01 0.01 -0.04 1.87 1.81 1i6cA4 LYS 1 HB3 -0.06 -0.02 -0.09 -0.04 1.79 1.59 1i6cA4 LYS 1 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.37 1i6cA4 LYS 1 HG3 -0.03 0.00 0.01 -0.04 1.46 1.40 1i6cA4 LYS 1 HD2 -0.03 0.01 -0.02 -0.04 1.69 1.62 1i6cA4 LYS 1 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 1i6cA4 LYS 1 HE2 -0.03 0.00 0.00 -0.04 2.99 2.92 1i6cA4 LYS 1 HE3 -0.02 0.00 -0.00 -0.04 2.99 2.93 1i6cA4 LEU 2 H -0.16 0.04 0.02 -0.55 8.37 7.73 1i6cA4 LEU 2 HA -0.07 0.20 0.81 -0.75 4.35 4.53 1i6cA4 LEU 2 HB2 -0.06 -0.11 -0.19 -0.04 1.64 1.24 1i6cA4 LEU 2 HB3 -0.04 0.18 -0.25 -0.04 1.64 1.50 1i6cA4 LEU 2 HG -0.40 -0.02 -0.00 -0.04 1.64 1.17 1i6cA4 LEU 2 HD13 -0.74 -0.05 -0.24 -0.04 0.93 -0.15 1i6cA4 LEU 2 HD23 -0.18 0.02 -0.14 -0.04 0.89 0.55 1i6cA4 PRO 3 HA -0.33 -0.05 -0.01 -0.51 4.44 3.55 1i6cA4 PRO 3 HB2 -0.02 0.03 0.00 -0.04 2.28 2.25 1i6cA4 PRO 3 HB3 -0.65 -0.03 0.06 -0.04 2.02 1.37 1i6cA4 PRO 3 HG2 -0.13 0.10 0.06 -0.04 2.03 2.01 1i6cA4 PRO 3 HG3 -0.23 0.02 0.04 -0.04 2.03 1.83 1i6cA4 PRO 3 HD2 -0.26 -0.03 0.22 -0.04 3.68 3.57 1i6cA4 PRO 3 HD3 -0.60 0.07 0.10 -0.04 3.65 3.18 1i6cA4 PRO 4 HA 0.05 0.02 0.38 -0.51 4.44 4.38 1i6cA4 PRO 4 HB2 -0.01 0.03 0.13 -0.04 2.28 2.40 1i6cA4 PRO 4 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 1i6cA4 PRO 4 HG2 -0.03 0.05 0.04 -0.04 2.03 2.05 1i6cA4 PRO 4 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 1i6cA4 PRO 4 HD2 -0.05 0.17 -0.44 -0.04 3.68 3.33 1i6cA4 PRO 4 HD3 -0.03 0.07 0.02 -0.04 3.65 3.67 1i6cA4 GLY 5 H 0.08 0.37 0.53 -0.55 8.43 8.87 1i6cA4 GLY 5 HA2 -0.07 0.02 0.44 -0.51 4.01 3.88 1i6cA4 GLY 5 HA3 -0.12 0.01 0.86 -0.51 4.01 4.25 1i6cA4 TRP 6 H 0.19 0.17 0.21 -0.55 7.97 7.99 1i6cA4 TRP 6 HA -0.31 0.37 0.85 -0.75 4.62 4.77 1i6cA4 TRP 6 HB2 -0.03 -0.06 -0.25 -0.04 3.23 2.85 1i6cA4 TRP 6 HB3 -0.09 0.08 -0.33 -0.04 3.23 2.84 1i6cA4 TRP 6 HD1 -0.04 0.20 0.15 -0.04 7.22 7.49 1i6cA4 TRP 6 HE1 -0.00 -0.00 -0.01 -0.04 10.20 10.15 1i6cA4 TRP 6 HE3 0.08 -0.04 -0.25 -0.04 7.59 7.34 1i6cA4 TRP 6 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.44 1i6cA4 TRP 6 HZ3 0.04 -0.08 -0.03 -0.04 7.13 7.03 1i6cA4 TRP 6 HH2 0.19 0.02 -0.01 -0.04 7.19 7.35 1i6cA4 GLU 7 H 0.45 0.35 0.17 -0.55 8.60 9.03 1i6cA4 GLU 7 HA -0.47 -0.00 0.09 -0.75 4.29 3.15 1i6cA4 GLU 7 HB2 0.06 0.10 0.00 -0.04 2.09 2.21 1i6cA4 GLU 7 HB3 0.09 0.01 -0.01 -0.04 1.99 2.05 1i6cA4 GLU 7 HG2 -0.35 -0.02 0.15 -0.04 2.34 2.07 1i6cA4 GLU 7 HG3 -0.13 -0.02 0.06 -0.04 2.34 2.21 1i6cA4 LYS 8 H 0.18 0.06 0.09 -0.55 8.42 8.19 1i6cA4 LYS 8 HA -0.17 0.13 0.88 -0.75 4.32 4.41 1i6cA4 LYS 8 HB2 -0.73 0.05 -0.07 -0.04 1.87 1.08 1i6cA4 LYS 8 HB3 -1.06 -0.06 0.05 -0.04 1.79 0.68 1i6cA4 LYS 8 HG2 -0.28 -0.00 0.01 -0.04 1.46 1.14 1i6cA4 LYS 8 HG3 -0.13 -0.05 0.11 -0.04 1.46 1.35 1i6cA4 LYS 8 HD2 -0.20 0.03 -0.21 -0.04 1.69 1.27 1i6cA4 LYS 8 HD3 -0.22 0.01 -0.08 -0.04 1.68 1.35 1i6cA4 LYS 8 HE2 -0.09 0.01 -0.03 -0.04 2.99 2.84 1i6cA4 LYS 8 HE3 -0.08 -0.01 0.00 -0.04 2.99 2.86 1i6cA4 ARG 9 H -0.40 0.67 0.37 -0.55 8.46 8.55 1i6cA4 ARG 9 HA -0.19 0.10 0.73 -0.75 4.34 4.22 1i6cA4 ARG 9 HB2 -1.13 0.08 0.08 -0.04 1.90 0.89 1i6cA4 ARG 9 HB3 -0.47 0.06 -0.04 -0.04 1.80 1.31 1i6cA4 ARG 9 HG2 -0.01 0.12 -0.23 -0.04 1.67 1.51 1i6cA4 ARG 9 HG3 -0.09 -0.01 -0.06 -0.04 1.67 1.47 1i6cA4 ARG 9 HD2 -0.09 -0.01 -0.03 -0.04 3.22 3.05 1i6cA4 ARG 9 HD3 -0.10 -0.04 -0.00 -0.04 3.22 3.03 1i6cA4 MET 10 H -0.14 0.18 0.15 -0.55 8.47 8.12 1i6cA4 MET 10 HA 0.01 0.03 0.81 -0.75 4.52 4.61 1i6cA4 MET 10 HB2 -0.02 0.00 0.02 -0.04 2.15 2.12 1i6cA4 MET 10 HB3 0.03 0.11 -0.15 -0.04 2.03 1.98 1i6cA4 MET 10 HG2 -0.03 -0.00 -0.02 -0.04 2.63 2.53 1i6cA4 MET 10 HG3 0.00 0.03 -0.03 -0.04 2.56 2.52 1i6cA4 MET 10 HE3 0.07 0.00 -0.15 -0.04 2.10 1.98 1i6cA4 SER 11 H 0.19 0.32 0.10 -0.55 8.46 8.52 1i6cA4 SER 11 HA 0.22 0.08 0.62 -0.75 4.49 4.66 1i6cA4 SER 11 HB2 0.15 0.24 0.17 -0.04 3.95 4.47 1i6cA4 SER 11 HB3 0.10 -0.26 0.10 -0.04 3.93 3.84 1i6cA4 ARG 12 H 0.07 0.20 0.08 -0.55 8.46 8.25 1i6cA4 ARG 12 HA 0.02 0.11 0.21 -0.75 4.34 3.94 1i6cA4 ARG 12 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 1i6cA4 ARG 12 HB3 0.02 0.06 0.07 -0.04 1.80 1.92 1i6cA4 ARG 12 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 1i6cA4 ARG 12 HG3 0.00 0.01 0.08 -0.04 1.67 1.73 1i6cA4 ARG 12 HD2 -0.01 0.00 0.02 -0.04 3.22 3.20 1i6cA4 ARG 12 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 1i6cA4 SER 13 H 0.03 0.45 -0.40 -0.55 8.46 7.98 1i6cA4 SER 13 HA 0.01 0.11 0.41 -0.75 4.49 4.27 1i6cA4 SER 13 HB2 0.00 0.12 -0.04 -0.04 3.95 3.99 1i6cA4 SER 13 HB3 0.01 -0.09 -0.03 -0.04 3.93 3.78 1i6cA4 SER 14 H 0.02 0.10 -0.05 -0.55 8.46 7.98 1i6cA4 SER 14 HA 0.03 0.03 0.38 -0.75 4.49 4.17 1i6cA4 SER 14 HB2 0.01 -0.04 -0.02 -0.04 3.95 3.86 1i6cA4 SER 14 HB3 0.01 0.00 0.02 -0.04 3.93 3.92 1i6cA4 GLY 15 H 0.05 0.15 0.01 -0.55 8.43 8.08 1i6cA4 GLY 15 HA2 0.02 0.07 0.25 -0.51 4.01 3.84 1i6cA4 GLY 15 HA3 0.03 0.13 0.66 -0.51 4.01 4.32 1i6cA4 ARG 16 H 0.10 0.14 0.13 -0.55 8.46 8.27 1i6cA4 ARG 16 HA 0.22 0.13 0.91 -0.75 4.34 4.84 1i6cA4 ARG 16 HB2 0.13 -0.06 0.04 -0.04 1.90 1.97 1i6cA4 ARG 16 HB3 0.37 0.22 -0.10 -0.04 1.80 2.25 1i6cA4 ARG 16 HG2 -0.04 -0.00 -0.01 -0.04 1.67 1.58 1i6cA4 ARG 16 HG3 0.03 0.04 0.07 -0.04 1.67 1.77 1i6cA4 ARG 16 HD2 0.01 0.23 -0.23 -0.04 3.22 3.19 1i6cA4 ARG 16 HD3 -0.03 -0.07 -0.20 -0.04 3.22 2.88 1i6cA4 VAL 17 H 0.30 0.17 0.19 -0.55 8.24 8.36 1i6cA4 VAL 17 HA 0.10 0.06 0.92 -0.75 4.13 4.46 1i6cA4 VAL 17 HB 0.02 -0.03 0.09 -0.04 2.12 2.16 1i6cA4 VAL 17 HG13 0.12 0.00 0.08 -0.04 0.97 1.14 1i6cA4 VAL 17 HG23 -0.19 0.02 -0.16 -0.04 0.95 0.59 1i6cA4 TYR 18 H -0.11 0.79 0.34 -0.55 8.29 8.75 1i6cA4 TYR 18 HA 0.15 0.14 0.84 -0.75 4.56 4.93 1i6cA4 TYR 18 HB2 0.16 0.15 0.01 -0.04 3.06 3.34 1i6cA4 TYR 18 HB3 0.16 -0.00 -0.33 -0.04 2.98 2.77 1i6cA4 TYR 18 HD2 0.08 0.05 -0.21 -0.04 7.15 7.02 1i6cA4 TYR 18 HE2 -0.37 0.03 -0.26 -0.04 6.85 6.21 1i6cA4 TYR 19 H 0.33 0.59 0.15 -0.55 8.29 8.80 1i6cA4 TYR 19 HA 0.11 -0.01 0.69 -0.75 4.56 4.59 1i6cA4 TYR 19 HB2 -0.07 0.10 -0.15 -0.04 3.06 2.89 1i6cA4 TYR 19 HB3 -0.11 -0.03 -0.14 -0.04 2.98 2.65 1i6cA4 TYR 19 HD2 -0.34 0.06 -0.28 -0.04 7.15 6.55 1i6cA4 TYR 19 HE2 -0.09 0.05 -0.03 -0.04 6.85 6.74 1i6cA4 PHE 20 H 0.39 0.17 -0.01 -0.55 8.34 8.33 1i6cA4 PHE 20 HA 0.20 0.35 0.90 -0.75 4.62 5.31 1i6cA4 PHE 20 HB2 0.14 0.00 -0.43 -0.04 3.15 2.82 1i6cA4 PHE 20 HB3 0.11 0.16 0.05 -0.04 3.06 3.34 1i6cA4 PHE 20 HD2 0.30 -0.01 -0.27 -0.04 7.28 7.26 1i6cA4 PHE 20 HE2 0.18 -0.05 -0.17 -0.04 7.38 7.29 1i6cA4 PHE 20 HZ 0.14 0.02 -0.03 -0.04 7.32 7.41 1i6cA4 ASN 21 H -0.11 0.47 0.21 -0.55 8.53 8.55 1i6cA4 ASN 21 HA -0.25 0.21 0.57 -0.75 4.76 4.53 1i6cA4 ASN 21 HB2 -0.10 0.20 0.20 -0.04 2.88 3.14 1i6cA4 ASN 21 HB3 -0.19 -0.25 0.15 -0.04 2.79 2.46 1i6cA4 ASN 21 HD21 -0.23 -0.03 -0.00 -0.04 7.03 6.73 1i6cA4 ASN 21 HD22 -0.10 0.53 0.05 -0.04 7.74 8.19 1i6cA4 HIS 22 H -0.70 0.69 0.30 -0.55 8.41 8.16 1i6cA4 HIS 22 HA -0.45 0.11 0.44 -0.75 4.63 3.98 1i6cA4 HIS 22 HB2 -0.03 -0.04 0.12 -0.04 3.26 3.27 1i6cA4 HIS 22 HB3 0.03 -0.00 0.01 -0.04 3.20 3.20 1i6cA4 HIS 22 HD2 -0.00 -0.05 -0.01 -0.04 6.97 6.86 1i6cA4 HIS 22 HE1 0.09 0.04 -0.11 -0.04 7.75 7.72 1i6cA4 ILE 23 H -0.10 0.15 0.14 -0.55 8.25 7.90 1i6cA4 ILE 23 HA 0.02 0.12 0.48 -0.75 4.18 4.04 1i6cA4 ILE 23 HB -0.01 0.03 0.05 -0.04 1.89 1.93 1i6cA4 ILE 23 HG12 -0.03 -0.02 0.12 -0.04 1.49 1.52 1i6cA4 ILE 23 HG13 -0.08 -0.04 0.25 -0.04 1.21 1.29 1i6cA4 ILE 23 HG23 0.02 -0.00 0.04 -0.04 0.93 0.95 1i6cA4 ILE 23 HD13 -0.03 0.05 0.01 -0.04 0.88 0.87 1i6cA4 THR 24 H -0.09 0.00 -0.16 -0.55 8.28 7.48 1i6cA4 THR 24 HA -0.02 0.11 0.66 -0.75 4.39 4.39 1i6cA4 THR 24 HB -0.07 -0.06 0.01 -0.04 4.32 4.15 1i6cA4 THR 24 HG23 -0.02 0.01 -0.25 -0.04 1.22 0.93 1i6cA4 ASN 25 H -0.16 -0.03 -0.42 -0.55 8.53 7.37 1i6cA4 ASN 25 HA -0.14 0.18 0.34 -0.75 4.76 4.39 1i6cA4 ASN 25 HB2 0.10 0.09 0.35 -0.04 2.88 3.37 1i6cA4 ASN 25 HB3 0.27 -0.09 0.13 -0.04 2.79 3.04 1i6cA4 ASN 25 HD21 0.05 0.18 -0.49 -0.04 7.03 6.73 1i6cA4 ASN 25 HD22 0.08 -0.01 -0.09 -0.04 7.74 7.68 1i6cA4 ALA 26 H -0.19 0.27 0.11 -0.55 8.40 8.04 1i6cA4 ALA 26 HA 0.10 0.19 0.85 -0.75 4.34 4.72 1i6cA4 ALA 26 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 1i6cA4 SER 27 H 0.25 0.20 0.02 -0.55 8.46 8.39 1i6cA4 SER 27 HA 0.52 0.22 0.77 -0.75 4.49 5.25 1i6cA4 SER 27 HB2 0.12 0.01 -0.06 -0.04 3.95 3.98 1i6cA4 SER 27 HB3 0.31 -0.01 -0.04 -0.04 3.93 4.14 1i6cA4 GLN 28 H 0.33 0.60 0.31 -0.55 8.47 9.17 1i6cA4 GLN 28 HA 0.18 0.15 0.45 -0.75 4.36 4.39 1i6cA4 GLN 28 HB2 0.10 -0.15 0.18 -0.04 2.15 2.24 1i6cA4 GLN 28 HB3 0.09 0.19 -0.04 -0.04 2.02 2.22 1i6cA4 GLN 28 HG2 0.07 0.09 -0.13 -0.04 2.40 2.39 1i6cA4 GLN 28 HG3 0.03 -0.05 -0.06 -0.04 2.39 2.27 1i6cA4 GLN 28 HE21 -0.16 0.40 -0.03 -0.04 6.97 7.14 1i6cA4 GLN 28 HE22 -0.06 -0.06 -0.06 -0.04 7.69 7.47 1i6cA4 TRP 29 H 0.24 0.07 0.21 -0.55 7.97 7.94 1i6cA4 TRP 29 HA 0.21 0.19 0.88 -0.75 4.62 5.14 1i6cA4 TRP 29 HB2 0.09 0.05 0.08 -0.04 3.23 3.41 1i6cA4 TRP 29 HB3 0.06 -0.01 0.15 -0.04 3.23 3.38 1i6cA4 TRP 29 HD1 0.02 -0.01 -0.09 -0.04 7.22 7.10 1i6cA4 TRP 29 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.13 1i6cA4 TRP 29 HE3 0.12 0.21 0.16 -0.04 7.59 8.03 1i6cA4 TRP 29 HZ2 0.05 -0.01 0.02 -0.04 7.44 7.45 1i6cA4 TRP 29 HZ3 0.08 -0.12 0.13 -0.04 7.13 7.18 1i6cA4 TRP 29 HH2 0.06 -0.02 0.05 -0.04 7.19 7.24 1i6cA4 GLU 30 H -0.06 -0.01 0.04 -0.55 8.60 8.02 1i6cA4 GLU 30 HA -0.75 0.18 0.82 -0.75 4.29 3.79 1i6cA4 GLU 30 HB2 -0.17 0.01 -0.14 -0.04 2.09 1.75 1i6cA4 GLU 30 HB3 -0.12 0.04 0.02 -0.04 1.99 1.89 1i6cA4 GLU 30 HG2 -0.28 0.15 0.05 -0.04 2.34 2.21 1i6cA4 GLU 30 HG3 -0.29 -0.02 0.09 -0.04 2.34 2.08 1i6cA4 ARG 31 H -0.77 0.11 0.13 -0.55 8.46 7.38 1i6cA4 ARG 31 HA -1.01 0.12 0.45 -0.75 4.34 3.15 1i6cA4 ARG 31 HB2 -0.51 0.04 0.08 -0.04 1.90 1.47 1i6cA4 ARG 31 HB3 -0.87 0.03 0.11 -0.04 1.80 1.03 1i6cA4 ARG 31 HG2 -0.21 -0.26 -0.09 -0.04 1.67 1.07 1i6cA4 ARG 31 HG3 -0.11 0.05 0.03 -0.04 1.67 1.61 1i6cA4 ARG 31 HD2 -0.11 0.02 0.02 -0.04 3.22 3.12 1i6cA4 ARG 31 HD3 -0.21 0.03 0.06 -0.04 3.22 3.06 1i6cA4 PRO 32 HA -0.23 0.15 0.44 -0.51 4.44 4.30 1i6cA4 PRO 32 HB2 -0.20 0.03 -0.01 -0.04 2.28 2.06 1i6cA4 PRO 32 HB3 -0.32 -0.00 0.13 -0.04 2.02 1.79 1i6cA4 PRO 32 HG2 -0.27 0.05 -0.09 -0.04 2.03 1.67 1i6cA4 PRO 32 HG3 -0.67 0.04 0.02 -0.04 2.03 1.38 1i6cA4 PRO 32 HD2 -0.77 0.07 0.16 -0.04 3.68 3.10 1i6cA4 PRO 32 HD3 -0.86 0.14 0.13 -0.04 3.65 3.01 1i6cA4 SER 33 H -0.21 0.03 -0.65 -0.55 8.46 7.09 1i6cA4 SER 33 HA -0.07 -0.02 0.31 -0.75 4.49 3.96 1i6cA4 SER 33 HB2 -0.09 0.11 -0.19 -0.04 3.95 3.74 1i6cA4 SER 33 HB3 -0.06 0.15 0.11 -0.04 3.93 4.09 1i6cA4 GLY 34 H -0.06 0.54 0.09 -0.55 8.43 8.46 1i6cA4 GLY 34 HA2 -0.02 0.09 0.29 -0.51 4.01 3.86 1i6cA4 GLY 34 HA3 -0.00 0.06 0.35 -0.51 4.01 3.90 1i6cA4 ASN 35 H 0.01 0.47 0.14 -0.55 8.53 8.60 1i6cA4 ASN 35 HA 0.00 0.11 0.51 -0.75 4.76 4.63 1i6cA4 ASN 35 HB2 0.01 0.02 0.11 -0.04 2.88 2.98 1i6cA4 ASN 35 HB3 0.01 0.02 0.02 -0.04 2.79 2.79 1i6cA4 ASN 35 HD21 0.01 0.01 0.04 -0.04 7.03 7.04 1i6cA4 ASN 35 HD22 0.02 0.01 0.01 -0.04 7.74 7.73 1i6cA4 SER 36 H -0.01 0.15 -0.32 -0.55 8.46 7.73 1i6cA4 SER 36 HA -0.01 0.17 0.65 -0.75 4.49 4.55 1i6cA4 SER 36 HB2 -0.01 0.08 0.05 -0.04 3.95 4.03 1i6cA4 SER 36 HB3 -0.02 -0.00 0.09 -0.04 3.93 3.96 1i6cA4 SER 37 H -0.01 0.46 -0.34 -0.55 8.46 8.02 1i6cA4 SER 37 HA -0.02 0.09 0.12 -0.75 4.49 3.93 1i6cA4 SER 37 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.90 1i6cA4 SER 37 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 1i6cA4 SER 38 H -0.01 0.04 -0.43 -0.55 8.46 7.51 1i6cA4 SER 38 HA -0.02 0.17 0.20 -0.75 4.49 4.09 1i6cA4 SER 38 HB2 -0.01 -0.04 0.10 -0.04 3.95 3.96 1i6cA4 SER 38 HB3 -0.01 0.01 0.15 -0.04 3.93 4.04 1i6cA4 GLY 39 H -0.03 0.35 -0.26 -0.55 8.43 7.95 1i6cA4 GLY 39 HA2 -0.02 0.12 0.17 -0.51 4.01 3.77 1i6cA4 GLY 39 HA3 -0.01 0.04 0.17 -0.51 4.01 3.70