============================================================================= 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 -11.247 8.171 -3.294 -99.200 -91.000 TRP6 1 1.020 -11.353 9.122 -5.491 -99.200 -91.000 TYR 17 0.840 7.469 -5.576 4.634 -99.200 -91.000 PHE 21 1.000 11.742 -0.768 3.337 -99.200 -91.000 PHE 24 1.000 3.279 5.702 1.267 -99.200 -91.000 HIS 28 0.900 1.934 -0.078 10.982 -99.200 -91.000 TYR 39 0.840 -1.530 2.378 9.763 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c55A2 TRP 1 HA 0.00 -0.02 0.19 -0.75 4.62 4.03 1c55A2 TRP 1 HB2 0.00 0.00 0.03 -0.04 3.23 3.23 1c55A2 TRP 1 HB3 0.01 -0.06 0.05 -0.04 3.23 3.19 1c55A2 TRP 1 HD1 0.00 -0.04 0.01 -0.04 7.22 7.15 1c55A2 TRP 1 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.10 1c55A2 TRP 1 HE3 0.01 -0.01 -0.02 -0.04 7.59 7.53 1c55A2 TRP 1 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.38 1c55A2 TRP 1 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.08 1c55A2 TRP 1 HH2 0.01 0.00 -0.02 -0.04 7.19 7.14 1c55A2 CYS 2 H 0.00 0.21 -0.07 -0.55 8.50 8.09 1c55A2 CYS 2 HA -0.12 0.07 0.66 -0.75 4.58 4.44 1c55A2 CYS 2 HB2 -1.15 -0.00 -0.35 -0.04 2.97 1.43 1c55A2 CYS 2 HB3 -0.59 0.01 0.14 -0.04 2.97 2.50 1c55A2 SER 3 H -0.01 0.12 -0.02 -0.55 8.46 8.01 1c55A2 SER 3 HA -0.02 0.19 0.69 -0.75 4.49 4.60 1c55A2 SER 3 HB2 -0.01 0.06 0.09 -0.04 3.95 4.05 1c55A2 SER 3 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 1c55A2 THR 4 H -0.02 0.11 0.12 -0.55 8.28 7.94 1c55A2 THR 4 HA 0.09 0.15 0.49 -0.75 4.39 4.38 1c55A2 THR 4 HB -0.36 0.02 0.22 -0.04 4.32 4.17 1c55A2 THR 4 HG23 -0.29 -0.02 -0.01 -0.04 1.22 0.86 1c55A2 CYS 5 H 0.02 -0.04 -0.95 -0.55 8.50 6.99 1c55A2 CYS 5 HA 0.07 -0.05 0.47 -0.75 4.58 4.32 1c55A2 CYS 5 HB2 -0.03 0.12 -0.13 -0.04 2.97 2.89 1c55A2 CYS 5 HB3 -0.01 -0.09 -0.03 -0.04 2.97 2.79 1c55A2 LEU 6 H 0.09 0.57 0.27 -0.55 8.37 8.75 1c55A2 LEU 6 HA -0.02 0.10 0.53 -0.75 4.35 4.21 1c55A2 LEU 6 HB2 0.04 0.06 0.28 -0.04 1.64 1.98 1c55A2 LEU 6 HB3 -0.03 -0.17 0.12 -0.04 1.64 1.52 1c55A2 LEU 6 HG 0.23 0.16 0.14 -0.04 1.64 2.12 1c55A2 LEU 6 HD13 0.03 -0.05 -0.03 -0.04 0.93 0.85 1c55A2 LEU 6 HD23 -0.38 -0.00 -0.05 -0.04 0.89 0.41 1c55A2 ASP 7 H -0.06 0.14 0.14 -0.55 8.40 8.08 1c55A2 ASP 7 HA -0.04 0.15 0.44 -0.75 4.63 4.42 1c55A2 ASP 7 HB2 -0.05 0.05 0.09 -0.04 2.71 2.76 1c55A2 ASP 7 HB3 -0.05 -0.03 0.06 -0.04 2.70 2.64 1c55A2 LEU 8 H -0.02 -0.06 -0.56 -0.55 8.37 7.18 1c55A2 LEU 8 HA -0.01 0.12 0.71 -0.75 4.35 4.42 1c55A2 LEU 8 HB2 -0.00 -0.08 0.06 -0.04 1.64 1.58 1c55A2 LEU 8 HB3 0.01 0.09 0.01 -0.04 1.64 1.71 1c55A2 LEU 8 HG -0.03 -0.08 -0.17 -0.04 1.64 1.33 1c55A2 LEU 8 HD13 -0.03 0.00 -0.00 -0.04 0.93 0.86 1c55A2 LEU 8 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 1c55A2 ALA 9 H 0.01 0.07 0.17 -0.55 8.40 8.09 1c55A2 ALA 9 HA 0.02 0.47 0.68 -0.75 4.34 4.75 1c55A2 ALA 9 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1c55A2 CYS 10 H 0.03 0.36 -0.24 -0.55 8.50 8.10 1c55A2 CYS 10 HA 0.04 0.12 0.68 -0.75 4.58 4.66 1c55A2 CYS 10 HB2 0.04 -0.08 -0.16 -0.04 2.97 2.74 1c55A2 CYS 10 HB3 0.04 0.02 -0.70 -0.04 2.97 2.29 1c55A2 GLY 11 H 0.04 0.01 0.08 -0.55 8.43 8.01 1c55A2 GLY 11 HA2 0.03 0.13 0.47 -0.51 4.01 4.13 1c55A2 GLY 11 HA3 0.02 0.07 0.24 -0.51 4.01 3.83 1c55A2 ALA 12 H 0.04 0.07 0.19 -0.55 8.40 8.15 1c55A2 ALA 12 HA 0.03 0.28 0.85 -0.75 4.34 4.75 1c55A2 ALA 12 HB3 0.02 0.02 0.02 -0.04 1.41 1.44 1c55A2 SER 13 H 0.04 0.24 0.15 -0.55 8.46 8.34 1c55A2 SER 13 HA 0.10 0.12 0.36 -0.75 4.49 4.31 1c55A2 SER 13 HB2 0.07 0.08 0.13 -0.04 3.95 4.19 1c55A2 SER 13 HB3 0.05 -0.06 0.19 -0.04 3.93 4.07 1c55A2 ARG 14 H 0.03 0.11 -0.05 -0.55 8.46 8.00 1c55A2 ARG 14 HA 0.03 0.11 0.39 -0.75 4.34 4.11 1c55A2 ARG 14 HB2 -0.06 0.07 0.10 -0.04 1.90 1.97 1c55A2 ARG 14 HB3 -0.00 -0.07 0.09 -0.04 1.80 1.78 1c55A2 ARG 14 HG2 -0.01 0.02 -0.14 -0.04 1.67 1.50 1c55A2 ARG 14 HG3 -0.01 -0.01 -0.12 -0.04 1.67 1.49 1c55A2 ARG 14 HD2 -0.10 -0.00 0.01 -0.04 3.22 3.09 1c55A2 ARG 14 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.14 1c55A2 GLU 15 H 0.04 0.00 -0.29 -0.55 8.60 7.81 1c55A2 GLU 15 HA 0.04 0.08 0.34 -0.75 4.29 4.00 1c55A2 GLU 15 HB2 0.03 -0.07 0.11 -0.04 2.09 2.11 1c55A2 GLU 15 HB3 0.05 -0.05 0.11 -0.04 1.99 2.05 1c55A2 GLU 15 HG2 0.02 0.01 0.02 -0.04 2.34 2.36 1c55A2 GLU 15 HG3 0.03 0.01 -0.05 -0.04 2.34 2.29 1c55A2 CYS 16 H 0.09 0.35 -0.25 -0.55 8.50 8.14 1c55A2 CYS 16 HA 0.07 0.09 0.56 -0.75 4.58 4.55 1c55A2 CYS 16 HB2 0.10 0.10 0.01 -0.04 2.97 3.13 1c55A2 CYS 16 HB3 0.09 -0.02 -0.03 -0.04 2.97 2.97 1c55A2 TYR 17 H 0.21 0.35 -0.23 -0.55 8.29 8.07 1c55A2 TYR 17 HA 0.10 -0.02 0.38 -0.75 4.56 4.27 1c55A2 TYR 17 HB2 0.04 0.08 0.02 -0.04 3.06 3.16 1c55A2 TYR 17 HB3 0.02 0.00 0.24 -0.04 2.98 3.20 1c55A2 TYR 17 HD2 0.00 0.03 -0.33 -0.04 7.15 6.82 1c55A2 TYR 17 HE2 -0.13 0.02 -0.02 -0.04 6.85 6.68 1c55A2 ASP 18 H 0.23 0.55 -0.05 -0.55 8.40 8.58 1c55A2 ASP 18 HA 0.20 0.01 0.36 -0.75 4.63 4.44 1c55A2 ASP 18 HB2 0.08 -0.06 0.09 -0.04 2.71 2.78 1c55A2 ASP 18 HB3 0.09 0.16 0.15 -0.04 2.70 3.06 1c55A2 PRO 19 HA 0.04 0.08 0.43 -0.51 4.44 4.47 1c55A2 PRO 19 HB2 -0.00 0.01 0.01 -0.04 2.28 2.26 1c55A2 PRO 19 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1c55A2 PRO 19 HG2 0.06 -0.01 0.20 -0.04 2.03 2.24 1c55A2 PRO 19 HG3 0.04 0.12 0.17 -0.04 2.03 2.33 1c55A2 PRO 19 HD2 0.12 -0.14 -0.70 -0.04 3.68 2.92 1c55A2 PRO 19 HD3 0.07 0.12 0.15 -0.04 3.65 3.95 1c55A2 CYS 20 H 0.07 0.59 -0.02 -0.55 8.50 8.58 1c55A2 CYS 20 HA 0.10 -0.02 0.31 -0.75 4.58 4.22 1c55A2 CYS 20 HB2 0.11 0.04 0.10 -0.04 2.97 3.18 1c55A2 CYS 20 HB3 0.04 0.05 0.04 -0.04 2.97 3.06 1c55A2 PHE 21 H 0.14 0.29 -0.97 -0.55 8.34 7.25 1c55A2 PHE 21 HA -0.06 -0.08 0.16 -0.75 4.62 3.89 1c55A2 PHE 21 HB2 -0.30 -0.11 0.02 -0.04 3.15 2.71 1c55A2 PHE 21 HB3 -0.04 0.20 0.13 -0.04 3.06 3.31 1c55A2 PHE 21 HD2 -0.06 -0.09 -0.14 -0.04 7.28 6.96 1c55A2 PHE 21 HE2 0.01 -0.06 -0.00 -0.04 7.38 7.30 1c55A2 PHE 21 HZ 0.02 -0.05 0.00 -0.04 7.32 7.25 1c55A2 LYS 22 H 0.19 0.38 0.05 -0.55 8.42 8.49 1c55A2 LYS 22 HA 0.04 0.05 0.44 -0.75 4.32 4.10 1c55A2 LYS 22 HB2 0.04 -0.04 0.13 -0.04 1.87 1.95 1c55A2 LYS 22 HB3 0.06 -0.06 0.06 -0.04 1.79 1.81 1c55A2 LYS 22 HG2 0.40 -0.02 0.12 -0.04 1.46 1.92 1c55A2 LYS 22 HG3 0.13 -0.05 0.00 -0.04 1.46 1.50 1c55A2 LYS 22 HD2 0.11 -0.03 0.01 -0.04 1.69 1.74 1c55A2 LYS 22 HD3 0.28 -0.01 -0.01 -0.04 1.68 1.90 1c55A2 LYS 22 HE2 0.08 -0.02 -0.03 -0.04 2.99 2.98 1c55A2 LYS 22 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.96 1c55A2 ALA 23 H -0.09 0.74 -0.13 -0.55 8.40 8.37 1c55A2 ALA 23 HA -0.20 0.06 0.50 -0.75 4.34 3.94 1c55A2 ALA 23 HB3 -0.44 -0.05 -0.02 -0.04 1.41 0.86 1c55A2 PHE 24 H -0.18 0.21 -0.16 -0.55 8.34 7.66 1c55A2 PHE 24 HA -0.08 0.09 0.62 -0.75 4.62 4.50 1c55A2 PHE 24 HB2 -0.09 0.29 0.26 -0.04 3.15 3.57 1c55A2 PHE 24 HB3 -0.09 -0.09 0.05 -0.04 3.06 2.89 1c55A2 PHE 24 HD2 -0.05 0.02 0.03 -0.04 7.28 7.24 1c55A2 PHE 24 HE2 -0.03 0.02 0.01 -0.04 7.38 7.34 1c55A2 PHE 24 HZ -0.03 0.06 -0.11 -0.04 7.32 7.20 1c55A2 GLY 25 H -0.02 0.29 0.06 -0.55 8.43 8.22 1c55A2 GLY 25 HA2 -0.50 0.20 0.36 -0.51 4.01 3.56 1c55A2 GLY 25 HA3 -0.19 0.04 0.54 -0.51 4.01 3.89 1c55A2 ARG 26 H -0.07 0.15 0.06 -0.55 8.46 8.04 1c55A2 ARG 26 HA -0.02 0.15 0.83 -0.75 4.34 4.56 1c55A2 ARG 26 HB2 -0.07 0.00 0.15 -0.04 1.90 1.94 1c55A2 ARG 26 HB3 -0.04 0.00 -0.01 -0.04 1.80 1.71 1c55A2 ARG 26 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.57 1c55A2 ARG 26 HG3 -0.02 0.05 -0.02 -0.04 1.67 1.64 1c55A2 ARG 26 HD2 -0.10 -0.07 -0.34 -0.04 3.22 2.67 1c55A2 ARG 26 HD3 -0.06 0.00 -0.05 -0.04 3.22 3.07 1c55A2 ALA 27 H 0.01 0.20 0.06 -0.55 8.40 8.12 1c55A2 ALA 27 HA -0.11 0.06 0.20 -0.75 4.34 3.73 1c55A2 ALA 27 HB3 -0.99 0.00 0.16 -0.04 1.41 0.54 1c55A2 HIS 28 H 0.02 0.75 0.08 -0.55 8.41 8.72 1c55A2 HIS 28 HA -0.00 0.17 0.88 -0.75 4.63 4.93 1c55A2 HIS 28 HB2 -0.14 -0.08 -0.16 -0.04 3.26 2.85 1c55A2 HIS 28 HB3 -0.34 0.10 0.26 -0.04 3.20 3.17 1c55A2 HIS 28 HD2 0.13 0.06 0.01 -0.04 6.97 7.12 1c55A2 HIS 28 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.73 1c55A2 GLY 29 H 0.16 0.17 -0.16 -0.55 8.43 8.05 1c55A2 GLY 29 HA2 0.25 0.12 0.93 -0.51 4.01 4.80 1c55A2 GLY 29 HA3 0.12 -0.02 0.25 -0.51 4.01 3.85 1c55A2 LYS 30 H 0.10 0.64 0.24 -0.55 8.42 8.85 1c55A2 LYS 30 HA 0.09 0.09 0.56 -0.75 4.32 4.31 1c55A2 LYS 30 HB2 0.04 0.04 -0.29 -0.04 1.87 1.62 1c55A2 LYS 30 HB3 0.03 -0.03 -0.05 -0.04 1.79 1.70 1c55A2 LYS 30 HG2 0.04 -0.06 0.05 -0.04 1.46 1.44 1c55A2 LYS 30 HG3 0.08 0.12 0.19 -0.04 1.46 1.81 1c55A2 LYS 30 HD2 0.05 0.04 -0.06 -0.04 1.69 1.69 1c55A2 LYS 30 HD3 -0.03 -0.01 -0.16 -0.04 1.68 1.45 1c55A2 LYS 30 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.88 1c55A2 LYS 30 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1c55A2 CYS 31 H 0.05 0.19 0.05 -0.55 8.50 8.23 1c55A2 CYS 31 HA 0.05 0.23 0.79 -0.75 4.58 4.90 1c55A2 CYS 31 HB2 0.05 -0.10 -0.18 -0.04 2.97 2.69 1c55A2 CYS 31 HB3 0.04 0.02 0.09 -0.04 2.97 3.07 1c55A2 MET 32 H 0.04 0.63 0.30 -0.55 8.47 8.90 1c55A2 MET 32 HA 0.03 0.17 0.93 -0.75 4.52 4.89 1c55A2 MET 32 HB2 0.03 -0.05 -0.09 -0.04 2.15 1.99 1c55A2 MET 32 HB3 0.04 0.07 -0.07 -0.04 2.03 2.03 1c55A2 MET 32 HG2 0.03 -0.06 0.12 -0.04 2.63 2.68 1c55A2 MET 32 HG3 0.01 0.01 -0.08 -0.04 2.56 2.46 1c55A2 MET 32 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.02 1c55A2 ASN 33 H 0.05 0.17 0.15 -0.55 8.53 8.35 1c55A2 ASN 33 HA 0.07 0.04 0.33 -0.75 4.76 4.45 1c55A2 ASN 33 HB2 0.08 -0.02 -0.11 -0.04 2.88 2.79 1c55A2 ASN 33 HB3 0.04 0.16 -0.09 -0.04 2.79 2.87 1c55A2 ASN 33 HD21 0.12 -0.00 0.03 -0.04 7.03 7.14 1c55A2 ASN 33 HD22 0.06 0.03 0.26 -0.04 7.74 8.04 1c55A2 ASN 34 H 0.04 -0.00 -0.57 -0.55 8.53 7.45 1c55A2 ASN 34 HA 0.03 -0.01 0.22 -0.75 4.76 4.25 1c55A2 ASN 34 HB2 0.03 0.30 0.18 -0.04 2.88 3.35 1c55A2 ASN 34 HB3 0.03 -0.05 0.14 -0.04 2.79 2.86 1c55A2 ASN 34 HD21 0.05 -0.04 -0.13 -0.04 7.03 6.86 1c55A2 ASN 34 HD22 0.05 0.07 -0.13 -0.04 7.74 7.69 1c55A2 LYS 35 H 0.03 0.84 -0.37 -0.55 8.42 8.37 1c55A2 LYS 35 HA 0.02 0.15 0.91 -0.75 4.32 4.64 1c55A2 LYS 35 HB2 0.01 -0.01 -0.11 -0.04 1.87 1.71 1c55A2 LYS 35 HB3 0.01 0.14 -0.04 -0.04 1.79 1.86 1c55A2 LYS 35 HG2 0.00 0.01 -0.40 -0.04 1.46 1.03 1c55A2 LYS 35 HG3 0.01 0.00 -0.64 -0.04 1.46 0.79 1c55A2 LYS 35 HD2 -0.02 -0.02 -0.11 -0.04 1.69 1.51 1c55A2 LYS 35 HD3 -0.04 0.05 -0.13 -0.04 1.68 1.52 1c55A2 LYS 35 HE2 -0.03 -0.04 -0.09 -0.04 2.99 2.79 1c55A2 LYS 35 HE3 -0.01 -0.05 -0.11 -0.04 2.99 2.77 1c55A2 CYS 36 H 0.03 0.48 0.09 -0.55 8.50 8.56 1c55A2 CYS 36 HA 0.06 0.23 0.75 -0.75 4.58 4.87 1c55A2 CYS 36 HB2 0.06 -0.05 0.23 -0.04 2.97 3.18 1c55A2 CYS 36 HB3 0.08 -0.00 0.07 -0.04 2.97 3.08 1c55A2 ARG 37 H 0.06 0.44 0.36 -0.55 8.46 8.77 1c55A2 ARG 37 HA 0.08 0.10 0.74 -0.75 4.34 4.50 1c55A2 ARG 37 HB2 0.04 0.05 -0.04 -0.04 1.90 1.91 1c55A2 ARG 37 HB3 0.04 -0.09 0.09 -0.04 1.80 1.80 1c55A2 ARG 37 HG2 0.01 -0.02 -0.13 -0.04 1.67 1.49 1c55A2 ARG 37 HG3 0.04 0.03 -0.47 -0.04 1.67 1.23 1c55A2 ARG 37 HD2 0.02 0.14 -0.27 -0.04 3.22 3.07 1c55A2 ARG 37 HD3 0.03 -0.02 -0.13 -0.04 3.22 3.06 1c55A2 CYS 38 H 0.10 0.49 0.15 -0.55 8.50 8.70 1c55A2 CYS 38 HA 0.09 0.06 0.94 -0.75 4.58 4.92 1c55A2 CYS 38 HB2 -0.32 0.09 0.11 -0.04 2.97 2.81 1c55A2 CYS 38 HB3 -0.13 0.07 0.00 -0.04 2.97 2.87 1c55A2 TYR 39 H -0.15 0.57 0.34 -0.55 8.29 8.50 1c55A2 TYR 39 HA -0.20 0.10 0.83 -0.75 4.56 4.53 1c55A2 TYR 39 HB2 -0.13 0.00 0.05 -0.04 3.06 2.95 1c55A2 TYR 39 HB3 -0.12 -0.03 -0.28 -0.04 2.98 2.51 1c55A2 TYR 39 HD2 -0.16 -0.01 -0.01 -0.04 7.15 6.92 1c55A2 TYR 39 HE2 -0.31 -0.03 -0.13 -0.04 6.85 6.33 1c55A2 THR 40 H -0.07 0.17 0.07 -0.55 8.28 7.90 1c55A2 THR 40 HA -0.33 0.25 0.70 -0.75 4.39 4.25 1c55A2 THR 40 HB -0.13 0.02 0.05 -0.04 4.32 4.23 1c55A2 THR 40 HG23 -0.26 0.07 -0.38 -0.04 1.22 0.61