============================================================================= 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. TRP 1 1.040 -10.052 7.881 -3.990 -99.200 -91.000 TRP6 1 1.020 -8.983 6.722 -5.795 -99.200 -91.000 TYR 17 0.840 8.227 -4.591 4.647 -99.200 -91.000 PHE 21 1.000 11.278 0.278 4.606 -99.200 -91.000 PHE 24 1.000 2.627 6.325 1.622 -99.200 -91.000 HIS 28 0.900 1.015 -0.783 10.546 -99.200 -91.000 TYR 39 0.840 -1.849 2.487 9.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c56A1 TRP 1 HA 0.01 -0.04 0.17 -0.75 4.62 4.00 1c56A1 TRP 1 HB2 0.01 -0.00 0.05 -0.04 3.23 3.25 1c56A1 TRP 1 HB3 0.02 -0.06 0.12 -0.04 3.23 3.27 1c56A1 TRP 1 HD1 0.01 -0.02 -0.12 -0.04 7.22 7.05 1c56A1 TRP 1 HE1 0.01 -0.03 -0.10 -0.04 10.20 10.05 1c56A1 TRP 1 HE3 0.02 0.00 0.01 -0.04 7.59 7.58 1c56A1 TRP 1 HZ2 0.02 -0.01 -0.05 -0.04 7.44 7.35 1c56A1 TRP 1 HZ3 0.02 0.01 -0.01 -0.04 7.13 7.10 1c56A1 TRP 1 HH2 0.02 0.03 -0.03 -0.04 7.19 7.17 1c56A1 CYS 2 H -0.16 0.18 0.06 -0.55 8.50 8.04 1c56A1 CYS 2 HA -0.25 0.12 0.88 -0.75 4.58 4.57 1c56A1 CYS 2 HB2 -0.49 -0.02 -0.11 -0.04 2.97 2.31 1c56A1 CYS 2 HB3 -1.34 -0.00 -0.13 -0.04 2.97 1.46 1c56A1 SER 3 H -0.10 0.12 0.06 -0.55 8.46 7.99 1c56A1 SER 3 HA -0.02 0.15 0.57 -0.75 4.49 4.44 1c56A1 SER 3 HB2 -0.04 0.03 0.05 -0.04 3.95 3.95 1c56A1 SER 3 HB3 -0.03 0.05 0.07 -0.04 3.93 3.97 1c56A1 THR 4 H -0.12 0.08 0.05 -0.55 8.28 7.75 1c56A1 THR 4 HA 0.10 0.15 0.58 -0.75 4.39 4.46 1c56A1 THR 4 HB -0.76 -0.01 0.12 -0.04 4.32 3.62 1c56A1 THR 4 HG23 -0.65 -0.01 -0.08 -0.04 1.22 0.43 1c56A1 CYS 5 H 0.05 0.53 -0.33 -0.55 8.50 8.21 1c56A1 CYS 5 HA -0.00 0.08 1.03 -0.75 4.58 4.93 1c56A1 CYS 5 HB2 -0.27 0.10 -0.06 -0.04 2.97 2.70 1c56A1 CYS 5 HB3 -0.26 -0.09 -0.21 -0.04 2.97 2.37 1c56A1 LEU 6 H 0.04 0.37 0.27 -0.55 8.37 8.50 1c56A1 LEU 6 HA -0.04 0.14 0.60 -0.75 4.35 4.30 1c56A1 LEU 6 HB2 0.01 0.06 0.14 -0.04 1.64 1.80 1c56A1 LEU 6 HB3 -0.04 -0.08 0.15 -0.04 1.64 1.63 1c56A1 LEU 6 HG 0.12 0.06 0.05 -0.04 1.64 1.83 1c56A1 LEU 6 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.80 1c56A1 LEU 6 HD23 -0.18 0.00 -0.24 -0.04 0.89 0.44 1c56A1 ASP 7 H -0.03 0.11 0.15 -0.55 8.40 8.09 1c56A1 ASP 7 HA 0.01 0.22 0.66 -0.75 4.63 4.77 1c56A1 ASP 7 HB2 -0.00 0.03 0.07 -0.04 2.71 2.77 1c56A1 ASP 7 HB3 -0.00 -0.03 0.06 -0.04 2.70 2.69 1c56A1 LEU 8 H -0.00 -0.02 -0.24 -0.55 8.37 7.56 1c56A1 LEU 8 HA 0.01 0.14 0.75 -0.75 4.35 4.50 1c56A1 LEU 8 HB2 0.01 -0.07 0.06 -0.04 1.64 1.60 1c56A1 LEU 8 HB3 0.01 0.09 0.02 -0.04 1.64 1.72 1c56A1 LEU 8 HG -0.01 -0.15 -0.10 -0.04 1.64 1.34 1c56A1 LEU 8 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1c56A1 LEU 8 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1c56A1 ALA 9 H 0.02 0.10 0.18 -0.55 8.40 8.15 1c56A1 ALA 9 HA 0.03 0.27 0.72 -0.75 4.34 4.61 1c56A1 ALA 9 HB3 0.03 -0.02 0.15 -0.04 1.41 1.54 1c56A1 CYS 10 H 0.03 0.16 -0.30 -0.55 8.50 7.84 1c56A1 CYS 10 HA 0.04 0.07 0.29 -0.75 4.58 4.22 1c56A1 CYS 10 HB2 0.04 -0.13 -0.04 -0.04 2.97 2.80 1c56A1 CYS 10 HB3 0.04 0.05 -0.32 -0.04 2.97 2.69 1c56A1 GLY 11 H 0.03 0.06 -0.01 -0.55 8.43 7.96 1c56A1 GLY 11 HA2 0.02 0.03 0.28 -0.51 4.01 3.83 1c56A1 GLY 11 HA3 0.02 0.29 0.76 -0.51 4.01 4.57 1c56A1 ALA 12 H 0.03 0.12 -0.12 -0.55 8.40 7.89 1c56A1 ALA 12 HA 0.02 0.18 0.68 -0.75 4.34 4.46 1c56A1 ALA 12 HB3 0.02 -0.02 -0.03 -0.04 1.41 1.33 1c56A1 SER 13 H 0.03 0.27 0.09 -0.55 8.46 8.30 1c56A1 SER 13 HA 0.07 0.06 0.29 -0.75 4.49 4.15 1c56A1 SER 13 HB2 0.03 0.04 0.13 -0.04 3.95 4.11 1c56A1 SER 13 HB3 0.02 -0.00 0.08 -0.04 3.93 3.98 1c56A1 ARG 14 H 0.02 0.03 -0.49 -0.55 8.46 7.47 1c56A1 ARG 14 HA 0.01 0.12 0.42 -0.75 4.34 4.14 1c56A1 ARG 14 HB2 -0.03 -0.01 0.06 -0.04 1.90 1.88 1c56A1 ARG 14 HB3 0.00 -0.00 0.01 -0.04 1.80 1.77 1c56A1 ARG 14 HG2 -0.03 0.01 -0.04 -0.04 1.67 1.56 1c56A1 ARG 14 HG3 -0.13 0.03 0.00 -0.04 1.67 1.53 1c56A1 ARG 14 HD2 -0.02 -0.01 -0.06 -0.04 3.22 3.10 1c56A1 ARG 14 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.14 1c56A1 GLU 15 H 0.04 0.08 -0.10 -0.55 8.60 8.08 1c56A1 GLU 15 HA 0.05 0.06 0.36 -0.75 4.29 4.00 1c56A1 GLU 15 HB2 0.03 -0.04 0.10 -0.04 2.09 2.13 1c56A1 GLU 15 HB3 0.04 -0.01 0.08 -0.04 1.99 2.05 1c56A1 GLU 15 HG2 0.03 0.03 -0.16 -0.04 2.34 2.20 1c56A1 GLU 15 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1c56A1 CYS 16 H 0.07 0.35 -0.29 -0.55 8.50 8.08 1c56A1 CYS 16 HA 0.06 0.08 0.49 -0.75 4.58 4.45 1c56A1 CYS 16 HB2 0.08 0.06 -0.07 -0.04 2.97 2.99 1c56A1 CYS 16 HB3 0.07 -0.03 -0.07 -0.04 2.97 2.90 1c56A1 TYR 17 H 0.19 0.28 -0.39 -0.55 8.29 7.82 1c56A1 TYR 17 HA 0.05 -0.05 0.33 -0.75 4.56 4.15 1c56A1 TYR 17 HB2 0.00 0.13 0.14 -0.04 3.06 3.29 1c56A1 TYR 17 HB3 0.02 0.08 0.24 -0.04 2.98 3.28 1c56A1 TYR 17 HD2 0.01 0.05 -0.30 -0.04 7.15 6.87 1c56A1 TYR 17 HE2 -0.07 0.01 -0.02 -0.04 6.85 6.73 1c56A1 ASP 18 H 0.21 0.38 -0.36 -0.55 8.40 8.09 1c56A1 ASP 18 HA 0.29 0.04 0.39 -0.75 4.63 4.59 1c56A1 ASP 18 HB2 0.12 0.16 0.16 -0.04 2.71 3.10 1c56A1 ASP 18 HB3 0.07 -0.01 0.02 -0.04 2.70 2.73 1c56A1 PRO 19 HA -0.06 0.11 0.45 -0.51 4.44 4.43 1c56A1 PRO 19 HB2 -0.05 0.00 0.01 -0.04 2.28 2.20 1c56A1 PRO 19 HB3 -0.03 0.05 0.09 -0.04 2.02 2.08 1c56A1 PRO 19 HG2 0.02 -0.04 0.21 -0.04 2.03 2.17 1c56A1 PRO 19 HG3 0.01 0.07 0.12 -0.04 2.03 2.20 1c56A1 PRO 19 HD2 0.08 -0.09 -0.37 -0.04 3.68 3.26 1c56A1 PRO 19 HD3 0.05 0.16 0.19 -0.04 3.65 4.00 1c56A1 CYS 20 H 0.02 0.52 0.03 -0.55 8.50 8.52 1c56A1 CYS 20 HA 0.03 -0.05 0.29 -0.75 4.58 4.10 1c56A1 CYS 20 HB2 0.07 -0.06 0.07 -0.04 2.97 3.00 1c56A1 CYS 20 HB3 0.02 0.08 -0.03 -0.04 2.97 3.00 1c56A1 PHE 21 H 0.04 0.18 -1.22 -0.55 8.34 6.79 1c56A1 PHE 21 HA -0.15 -0.05 0.16 -0.75 4.62 3.82 1c56A1 PHE 21 HB2 -0.64 -0.10 -0.02 -0.04 3.15 2.35 1c56A1 PHE 21 HB3 -0.23 0.27 0.12 -0.04 3.06 3.17 1c56A1 PHE 21 HD2 -0.06 -0.06 -0.20 -0.04 7.28 6.92 1c56A1 PHE 21 HE2 0.00 0.04 0.05 -0.04 7.38 7.43 1c56A1 PHE 21 HZ -0.00 -0.04 0.00 -0.04 7.32 7.24 1c56A1 LYS 22 H -0.13 0.35 0.04 -0.55 8.42 8.12 1c56A1 LYS 22 HA -0.47 0.08 0.51 -0.75 4.32 3.68 1c56A1 LYS 22 HB2 -0.16 0.24 0.26 -0.04 1.87 2.16 1c56A1 LYS 22 HB3 -0.17 -0.05 -0.01 -0.04 1.79 1.52 1c56A1 LYS 22 HG2 -0.19 -0.03 0.05 -0.04 1.46 1.25 1c56A1 LYS 22 HG3 -0.40 0.01 0.03 -0.04 1.46 1.06 1c56A1 LYS 22 HD2 -0.13 -0.02 0.00 -0.04 1.69 1.49 1c56A1 LYS 22 HD3 -0.09 0.04 -0.01 -0.04 1.68 1.58 1c56A1 LYS 22 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.84 1c56A1 LYS 22 HE3 -0.10 0.00 0.00 -0.04 2.99 2.85 1c56A1 ALA 23 H -0.19 0.66 -0.17 -0.55 8.40 8.15 1c56A1 ALA 23 HA -0.26 0.10 0.56 -0.75 4.34 3.99 1c56A1 ALA 23 HB3 -0.58 0.03 -0.06 -0.04 1.41 0.76 1c56A1 PHE 24 H -0.21 0.19 -0.09 -0.55 8.34 7.68 1c56A1 PHE 24 HA -0.04 0.13 0.61 -0.75 4.62 4.56 1c56A1 PHE 24 HB2 -0.04 0.23 0.21 -0.04 3.15 3.51 1c56A1 PHE 24 HB3 -0.05 -0.03 0.04 -0.04 3.06 2.98 1c56A1 PHE 24 HD2 -0.05 0.06 0.00 -0.04 7.28 7.26 1c56A1 PHE 24 HE2 -0.04 -0.02 -0.11 -0.04 7.38 7.17 1c56A1 PHE 24 HZ -0.05 -0.03 -0.14 -0.04 7.32 7.06 1c56A1 GLY 25 H 0.09 0.12 -0.17 -0.55 8.43 7.93 1c56A1 GLY 25 HA2 0.03 0.23 0.36 -0.51 4.01 4.12 1c56A1 GLY 25 HA3 0.09 0.14 0.84 -0.51 4.01 4.57 1c56A1 ARG 26 H 0.15 0.13 -0.13 -0.55 8.46 8.06 1c56A1 ARG 26 HA -0.02 0.16 0.93 -0.75 4.34 4.66 1c56A1 ARG 26 HB2 -0.03 0.02 0.11 -0.04 1.90 1.95 1c56A1 ARG 26 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.70 1c56A1 ARG 26 HG2 0.03 0.14 -0.28 -0.04 1.67 1.52 1c56A1 ARG 26 HG3 0.03 0.04 -0.24 -0.04 1.67 1.46 1c56A1 ARG 26 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.11 1c56A1 ARG 26 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.13 1c56A1 ALA 27 H -0.34 0.19 0.02 -0.55 8.40 7.73 1c56A1 ALA 27 HA -0.18 0.06 0.22 -0.75 4.34 3.68 1c56A1 ALA 27 HB3 -0.97 0.00 0.17 -0.04 1.41 0.57 1c56A1 HIS 28 H -0.03 0.71 -0.12 -0.55 8.41 8.42 1c56A1 HIS 28 HA -0.04 0.14 0.87 -0.75 4.63 4.84 1c56A1 HIS 28 HB2 -0.19 -0.07 -0.26 -0.04 3.26 2.70 1c56A1 HIS 28 HB3 -0.58 0.07 0.19 -0.04 3.20 2.84 1c56A1 HIS 28 HD2 0.23 0.04 -0.08 -0.04 6.97 7.11 1c56A1 HIS 28 HE1 0.11 -0.02 -0.02 -0.04 7.75 7.78 1c56A1 GLY 29 H 0.15 0.22 0.06 -0.55 8.43 8.31 1c56A1 GLY 29 HA2 0.22 0.16 0.73 -0.51 4.01 4.61 1c56A1 GLY 29 HA3 0.10 -0.03 0.15 -0.51 4.01 3.71 1c56A1 LYS 30 H 0.10 0.58 0.23 -0.55 8.42 8.77 1c56A1 LYS 30 HA 0.08 0.13 0.74 -0.75 4.32 4.52 1c56A1 LYS 30 HB2 0.08 0.07 -0.09 -0.04 1.87 1.89 1c56A1 LYS 30 HB3 0.05 0.01 -0.02 -0.04 1.79 1.79 1c56A1 LYS 30 HG2 0.06 -0.08 0.10 -0.04 1.46 1.50 1c56A1 LYS 30 HG3 0.11 0.19 -0.04 -0.04 1.46 1.67 1c56A1 LYS 30 HD2 0.04 0.02 -0.07 -0.04 1.69 1.64 1c56A1 LYS 30 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 1c56A1 LYS 30 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1c56A1 LYS 30 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1c56A1 CYS 31 H 0.05 0.18 0.11 -0.55 8.50 8.29 1c56A1 CYS 31 HA 0.04 0.21 0.70 -0.75 4.58 4.77 1c56A1 CYS 31 HB2 0.04 -0.11 -0.04 -0.04 2.97 2.81 1c56A1 CYS 31 HB3 0.03 0.03 0.18 -0.04 2.97 3.17 1c56A1 MET 32 H 0.03 0.99 0.35 -0.55 8.47 9.29 1c56A1 MET 32 HA 0.04 0.11 0.94 -0.75 4.52 4.85 1c56A1 MET 32 HB2 0.01 -0.04 -0.11 -0.04 2.15 1.98 1c56A1 MET 32 HB3 0.00 0.06 0.06 -0.04 2.03 2.12 1c56A1 MET 32 HG2 0.06 -0.01 -0.05 -0.04 2.63 2.59 1c56A1 MET 32 HG3 0.03 -0.00 -0.00 -0.04 2.56 2.54 1c56A1 MET 32 HE3 0.04 -0.00 -0.03 -0.04 2.10 2.07 1c56A1 ASN 33 H 0.06 0.17 0.12 -0.55 8.53 8.32 1c56A1 ASN 33 HA 0.08 0.03 0.32 -0.75 4.76 4.44 1c56A1 ASN 33 HB2 0.15 -0.06 -0.60 -0.04 2.88 2.33 1c56A1 ASN 33 HB3 0.16 0.11 0.29 -0.04 2.79 3.31 1c56A1 ASN 33 HD21 0.52 0.03 -0.04 -0.04 7.03 7.51 1c56A1 ASN 33 HD22 0.20 -0.00 -0.01 -0.04 7.74 7.88 1c56A1 ASN 34 H 0.05 0.06 -0.14 -0.55 8.53 7.95 1c56A1 ASN 34 HA 0.04 -0.04 0.21 -0.75 4.76 4.22 1c56A1 ASN 34 HB2 0.06 0.33 -0.02 -0.04 2.88 3.21 1c56A1 ASN 34 HB3 0.04 -0.03 0.12 -0.04 2.79 2.88 1c56A1 ASN 34 HD21 0.04 -0.01 -0.11 -0.04 7.03 6.91 1c56A1 ASN 34 HD22 0.05 0.08 -0.15 -0.04 7.74 7.68 1c56A1 LYS 35 H 0.05 0.12 -1.06 -0.55 8.42 6.97 1c56A1 LYS 35 HA 0.03 0.13 0.87 -0.75 4.32 4.59 1c56A1 LYS 35 HB2 0.02 0.17 -0.01 -0.04 1.87 2.01 1c56A1 LYS 35 HB3 0.00 0.12 -0.07 -0.04 1.79 1.80 1c56A1 LYS 35 HG2 0.05 0.03 -0.32 -0.04 1.46 1.17 1c56A1 LYS 35 HG3 0.08 0.30 -0.29 -0.04 1.46 1.50 1c56A1 LYS 35 HD2 0.10 -0.03 -0.06 -0.04 1.69 1.66 1c56A1 LYS 35 HD3 0.03 0.08 -0.09 -0.04 1.68 1.66 1c56A1 LYS 35 HE2 0.07 -0.01 -0.10 -0.04 2.99 2.91 1c56A1 LYS 35 HE3 0.12 -0.03 -0.05 -0.04 2.99 2.99 1c56A1 CYS 36 H 0.02 0.54 0.13 -0.55 8.50 8.65 1c56A1 CYS 36 HA 0.04 0.20 0.75 -0.75 4.58 4.81 1c56A1 CYS 36 HB2 0.04 0.11 0.05 -0.04 2.97 3.13 1c56A1 CYS 36 HB3 0.06 -0.02 -0.08 -0.04 2.97 2.89 1c56A1 ARG 37 H 0.04 0.82 0.43 -0.55 8.46 9.21 1c56A1 ARG 37 HA 0.03 0.13 1.15 -0.75 4.34 4.89 1c56A1 ARG 37 HB2 -0.05 0.04 -0.05 -0.04 1.90 1.79 1c56A1 ARG 37 HB3 0.00 -0.11 0.16 -0.04 1.80 1.82 1c56A1 ARG 37 HG2 -0.03 0.22 -0.25 -0.04 1.67 1.57 1c56A1 ARG 37 HG3 -0.09 -0.02 -0.12 -0.04 1.67 1.39 1c56A1 ARG 37 HD2 -0.07 -0.02 -0.06 -0.04 3.22 3.04 1c56A1 ARG 37 HD3 -0.02 -0.08 -0.05 -0.04 3.22 3.04 1c56A1 CYS 38 H 0.12 0.21 0.22 -0.55 8.50 8.50 1c56A1 CYS 38 HA 0.02 -0.00 0.81 -0.75 4.58 4.66 1c56A1 CYS 38 HB2 -0.20 -0.01 0.08 -0.04 2.97 2.79 1c56A1 CYS 38 HB3 -0.06 0.15 0.12 -0.04 2.97 3.14 1c56A1 TYR 39 H -0.47 0.55 0.42 -0.55 8.29 8.24 1c56A1 TYR 39 HA -0.24 0.10 0.87 -0.75 4.56 4.54 1c56A1 TYR 39 HB2 -0.14 0.00 0.08 -0.04 3.06 2.96 1c56A1 TYR 39 HB3 -0.12 0.01 -0.18 -0.04 2.98 2.65 1c56A1 TYR 39 HD2 -0.12 0.04 -0.21 -0.04 7.15 6.82 1c56A1 TYR 39 HE2 -0.20 -0.05 -0.14 -0.04 6.85 6.43 1c56A1 THR 40 H -0.01 0.15 0.08 -0.55 8.28 7.95 1c56A1 THR 40 HA -0.18 0.26 0.75 -0.75 4.39 4.48 1c56A1 THR 40 HB -0.08 0.04 0.06 -0.04 4.32 4.30 1c56A1 THR 40 HG23 -0.26 0.00 -0.36 -0.04 1.22 0.56