============================================================================= 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 -9.638 9.607 -5.483 -99.200 -91.000 TRP6 1 1.020 -8.215 11.016 -6.799 -99.200 -91.000 TYR 17 0.840 7.850 -5.132 5.187 -99.200 -91.000 PHE 21 1.000 10.436 0.864 6.248 -99.200 -91.000 PHE 24 1.000 2.632 6.045 1.276 -99.200 -91.000 HIS 28 0.900 -1.175 0.717 9.756 -99.200 -91.000 TYR 39 0.840 0.676 4.917 9.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1c55A12 TRP 1 HA 0.00 -0.03 0.18 -0.75 4.62 4.02 1c55A12 TRP 1 HB2 0.00 0.00 0.04 -0.04 3.23 3.23 1c55A12 TRP 1 HB3 -0.00 -0.05 0.09 -0.04 3.23 3.23 1c55A12 TRP 1 HD1 0.00 -0.03 -0.12 -0.04 7.22 7.03 1c55A12 TRP 1 HE1 0.01 -0.01 -0.09 -0.04 10.20 10.06 1c55A12 TRP 1 HE3 0.00 -0.01 0.02 -0.04 7.59 7.56 1c55A12 TRP 1 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.37 1c55A12 TRP 1 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1c55A12 TRP 1 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15 1c55A12 CYS 2 H -0.27 0.22 0.01 -0.55 8.50 7.91 1c55A12 CYS 2 HA -0.31 0.05 0.69 -0.75 4.58 4.25 1c55A12 CYS 2 HB2 -2.03 -0.03 -0.31 -0.04 2.97 0.56 1c55A12 CYS 2 HB3 -1.16 0.03 0.07 -0.04 2.97 1.87 1c55A12 SER 3 H -0.18 0.10 0.01 -0.55 8.46 7.84 1c55A12 SER 3 HA -0.16 0.25 0.90 -0.75 4.49 4.74 1c55A12 SER 3 HB2 -0.14 0.04 0.06 -0.04 3.95 3.88 1c55A12 SER 3 HB3 -0.09 0.06 -0.01 -0.04 3.93 3.85 1c55A12 THR 4 H -0.19 0.11 0.09 -0.55 8.28 7.74 1c55A12 THR 4 HA -0.35 0.20 0.51 -0.75 4.39 4.00 1c55A12 THR 4 HB -0.42 -0.23 0.27 -0.04 4.32 3.91 1c55A12 THR 4 HG23 -1.52 -0.02 -0.26 -0.04 1.22 -0.62 1c55A12 CYS 5 H -0.07 0.30 -0.83 -0.55 8.50 7.35 1c55A12 CYS 5 HA 0.00 0.03 0.49 -0.75 4.58 4.35 1c55A12 CYS 5 HB2 -0.12 0.05 -0.06 -0.04 2.97 2.80 1c55A12 CYS 5 HB3 -0.08 0.08 -0.05 -0.04 2.97 2.88 1c55A12 LEU 6 H 0.04 0.34 0.26 -0.55 8.37 8.47 1c55A12 LEU 6 HA -0.04 0.16 0.76 -0.75 4.35 4.47 1c55A12 LEU 6 HB2 0.03 0.14 0.28 -0.04 1.64 2.05 1c55A12 LEU 6 HB3 -0.04 -0.16 0.14 -0.04 1.64 1.54 1c55A12 LEU 6 HG 0.21 0.15 -0.01 -0.04 1.64 1.96 1c55A12 LEU 6 HD13 0.02 -0.05 -0.03 -0.04 0.93 0.83 1c55A12 LEU 6 HD23 -0.35 -0.00 -0.10 -0.04 0.89 0.40 1c55A12 ASP 7 H -0.06 0.15 0.13 -0.55 8.40 8.07 1c55A12 ASP 7 HA -0.02 0.16 0.54 -0.75 4.63 4.55 1c55A12 ASP 7 HB2 -0.05 0.02 0.09 -0.04 2.71 2.74 1c55A12 ASP 7 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.66 1c55A12 LEU 8 H -0.02 0.00 -0.56 -0.55 8.37 7.25 1c55A12 LEU 8 HA -0.00 0.16 0.90 -0.75 4.35 4.65 1c55A12 LEU 8 HB2 -0.01 -0.08 0.07 -0.04 1.64 1.58 1c55A12 LEU 8 HB3 0.00 0.10 0.00 -0.04 1.64 1.70 1c55A12 LEU 8 HG -0.03 -0.11 -0.28 -0.04 1.64 1.18 1c55A12 LEU 8 HD13 -0.02 0.01 -0.00 -0.04 0.93 0.87 1c55A12 LEU 8 HD23 -0.01 0.03 0.01 -0.04 0.89 0.88 1c55A12 ALA 9 H 0.01 0.08 0.14 -0.55 8.40 8.08 1c55A12 ALA 9 HA 0.02 0.29 0.64 -0.75 4.34 4.53 1c55A12 ALA 9 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1c55A12 CYS 10 H 0.02 0.39 -0.01 -0.55 8.50 8.36 1c55A12 CYS 10 HA 0.03 0.14 0.64 -0.75 4.58 4.64 1c55A12 CYS 10 HB2 0.03 -0.08 -0.10 -0.04 2.97 2.79 1c55A12 CYS 10 HB3 0.03 0.03 -0.51 -0.04 2.97 2.48 1c55A12 GLY 11 H 0.03 0.07 0.02 -0.55 8.43 8.01 1c55A12 GLY 11 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 1c55A12 GLY 11 HA3 0.02 0.29 0.84 -0.51 4.01 4.65 1c55A12 ALA 12 H 0.03 0.07 -0.11 -0.55 8.40 7.85 1c55A12 ALA 12 HA 0.02 0.18 0.72 -0.75 4.34 4.51 1c55A12 ALA 12 HB3 0.03 0.02 -0.05 -0.04 1.41 1.37 1c55A12 SER 13 H 0.03 0.25 0.05 -0.55 8.46 8.24 1c55A12 SER 13 HA 0.07 0.08 0.31 -0.75 4.49 4.20 1c55A12 SER 13 HB2 0.01 -0.05 0.13 -0.04 3.95 3.99 1c55A12 SER 13 HB3 0.02 0.10 0.04 -0.04 3.93 4.05 1c55A12 ARG 14 H 0.03 0.11 -0.16 -0.55 8.46 7.88 1c55A12 ARG 14 HA 0.09 0.08 0.37 -0.75 4.34 4.12 1c55A12 ARG 14 HB2 0.00 0.02 0.10 -0.04 1.90 1.98 1c55A12 ARG 14 HB3 0.04 -0.04 0.05 -0.04 1.80 1.80 1c55A12 ARG 14 HG2 0.10 -0.01 0.01 -0.04 1.67 1.73 1c55A12 ARG 14 HG3 0.02 0.03 0.00 -0.04 1.67 1.69 1c55A12 ARG 14 HD2 0.04 -0.04 -0.13 -0.04 3.22 3.05 1c55A12 ARG 14 HD3 0.06 0.03 -0.14 -0.04 3.22 3.12 1c55A12 GLU 15 H 0.06 0.03 -0.26 -0.55 8.60 7.88 1c55A12 GLU 15 HA 0.06 0.04 0.38 -0.75 4.29 4.02 1c55A12 GLU 15 HB2 0.04 -0.09 0.09 -0.04 2.09 2.08 1c55A12 GLU 15 HB3 0.04 0.06 0.04 -0.04 1.99 2.09 1c55A12 GLU 15 HG2 0.02 0.05 -0.08 -0.04 2.34 2.29 1c55A12 GLU 15 HG3 0.03 -0.01 0.05 -0.04 2.34 2.37 1c55A12 CYS 16 H 0.08 0.52 -0.16 -0.55 8.50 8.40 1c55A12 CYS 16 HA 0.05 0.09 0.57 -0.75 4.58 4.54 1c55A12 CYS 16 HB2 0.08 0.01 0.01 -0.04 2.97 3.02 1c55A12 CYS 16 HB3 0.08 -0.03 -0.05 -0.04 2.97 2.94 1c55A12 TYR 17 H 0.20 0.45 -0.21 -0.55 8.29 8.18 1c55A12 TYR 17 HA 0.08 -0.02 0.43 -0.75 4.56 4.29 1c55A12 TYR 17 HB2 0.03 -0.05 0.01 -0.04 3.06 3.01 1c55A12 TYR 17 HB3 0.03 0.08 0.25 -0.04 2.98 3.29 1c55A12 TYR 17 HD2 0.02 0.02 0.00 -0.04 7.15 7.15 1c55A12 TYR 17 HE2 -0.08 0.00 -0.02 -0.04 6.85 6.71 1c55A12 ASP 18 H 0.15 0.43 -0.02 -0.55 8.40 8.41 1c55A12 ASP 18 HA -0.24 0.01 0.34 -0.75 4.63 3.99 1c55A12 ASP 18 HB2 0.11 0.06 0.15 -0.04 2.71 2.99 1c55A12 ASP 18 HB3 0.02 0.08 0.04 -0.04 2.70 2.79 1c55A12 PRO 19 HA -0.09 0.08 0.41 -0.51 4.44 4.33 1c55A12 PRO 19 HB2 -0.07 -0.00 -0.01 -0.04 2.28 2.15 1c55A12 PRO 19 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 1c55A12 PRO 19 HG2 0.01 0.02 0.14 -0.04 2.03 2.15 1c55A12 PRO 19 HG3 0.00 0.19 0.20 -0.04 2.03 2.38 1c55A12 PRO 19 HD2 0.03 -0.17 -0.89 -0.04 3.68 2.61 1c55A12 PRO 19 HD3 0.01 0.17 0.11 -0.04 3.65 3.90 1c55A12 CYS 20 H -0.01 0.50 -0.09 -0.55 8.50 8.35 1c55A12 CYS 20 HA -0.01 -0.01 0.35 -0.75 4.58 4.15 1c55A12 CYS 20 HB2 0.11 0.01 0.11 -0.04 2.97 3.16 1c55A12 CYS 20 HB3 0.09 0.10 0.16 -0.04 2.97 3.28 1c55A12 PHE 21 H 0.02 0.41 -0.61 -0.55 8.34 7.61 1c55A12 PHE 21 HA -0.04 -0.12 0.04 -0.75 4.62 3.75 1c55A12 PHE 21 HB2 -0.27 -0.11 -0.08 -0.04 3.15 2.65 1c55A12 PHE 21 HB3 -0.34 0.18 -0.00 -0.04 3.06 2.86 1c55A12 PHE 21 HD2 -0.10 -0.09 -0.38 -0.04 7.28 6.67 1c55A12 PHE 21 HE2 -0.01 0.07 0.06 -0.04 7.38 7.46 1c55A12 PHE 21 HZ 0.00 -0.04 0.01 -0.04 7.32 7.26 1c55A12 LYS 22 H -0.13 0.28 -0.25 -0.55 8.42 7.77 1c55A12 LYS 22 HA -0.40 0.06 0.48 -0.75 4.32 3.71 1c55A12 LYS 22 HB2 -0.14 0.13 0.29 -0.04 1.87 2.11 1c55A12 LYS 22 HB3 -0.16 -0.05 -0.03 -0.04 1.79 1.50 1c55A12 LYS 22 HG2 -0.08 -0.08 -0.02 -0.04 1.46 1.25 1c55A12 LYS 22 HG3 -0.15 -0.03 0.02 -0.04 1.46 1.27 1c55A12 LYS 22 HD2 -0.22 -0.01 -0.10 -0.04 1.69 1.32 1c55A12 LYS 22 HD3 -0.12 0.01 -0.14 -0.04 1.68 1.39 1c55A12 LYS 22 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.88 1c55A12 LYS 22 HE3 0.04 -0.05 -0.03 -0.04 2.99 2.91 1c55A12 ALA 23 H -0.29 0.67 0.02 -0.55 8.40 8.25 1c55A12 ALA 23 HA -0.29 0.04 0.44 -0.75 4.34 3.77 1c55A12 ALA 23 HB3 -0.74 -0.02 0.05 -0.04 1.41 0.66 1c55A12 PHE 24 H -0.43 0.25 -0.04 -0.55 8.34 7.56 1c55A12 PHE 24 HA -0.12 0.09 0.63 -0.75 4.62 4.46 1c55A12 PHE 24 HB2 -0.12 0.09 0.31 -0.04 3.15 3.38 1c55A12 PHE 24 HB3 -0.19 0.01 0.09 -0.04 3.06 2.94 1c55A12 PHE 24 HD2 -0.10 0.05 0.03 -0.04 7.28 7.22 1c55A12 PHE 24 HE2 -0.08 0.02 -0.05 -0.04 7.38 7.23 1c55A12 PHE 24 HZ -0.09 0.09 -0.39 -0.04 7.32 6.89 1c55A12 GLY 25 H 0.04 0.19 0.14 -0.55 8.43 8.25 1c55A12 GLY 25 HA2 -0.34 0.21 0.32 -0.51 4.01 3.68 1c55A12 GLY 25 HA3 -0.04 0.11 0.72 -0.51 4.01 4.28 1c55A12 ARG 26 H 0.15 0.13 0.16 -0.55 8.46 8.35 1c55A12 ARG 26 HA 0.43 0.16 0.88 -0.75 4.34 5.06 1c55A12 ARG 26 HB2 0.06 0.03 0.06 -0.04 1.90 2.01 1c55A12 ARG 26 HB3 0.40 -0.03 -0.06 -0.04 1.80 2.07 1c55A12 ARG 26 HG2 0.23 0.28 -0.62 -0.04 1.67 1.53 1c55A12 ARG 26 HG3 0.15 0.02 -0.19 -0.04 1.67 1.61 1c55A12 ARG 26 HD2 0.19 0.01 -0.04 -0.04 3.22 3.34 1c55A12 ARG 26 HD3 0.35 -0.04 -0.05 -0.04 3.22 3.44 1c55A12 ALA 27 H 0.16 0.19 0.05 -0.55 8.40 8.25 1c55A12 ALA 27 HA 0.18 0.07 0.46 -0.75 4.34 4.30 1c55A12 ALA 27 HB3 0.09 0.04 0.17 -0.04 1.41 1.67 1c55A12 HIS 28 H 0.28 0.41 0.02 -0.55 8.41 8.57 1c55A12 HIS 28 HA 0.14 0.09 0.67 -0.75 4.63 4.77 1c55A12 HIS 28 HB2 0.16 0.10 -0.20 -0.04 3.26 3.28 1c55A12 HIS 28 HB3 0.48 -0.01 -0.05 -0.04 3.20 3.58 1c55A12 HIS 28 HD2 0.07 0.05 -0.14 -0.04 6.97 6.90 1c55A12 HIS 28 HE1 -0.28 -0.01 -0.04 -0.04 7.75 7.38 1c55A12 GLY 29 H 0.25 0.23 0.14 -0.55 8.43 8.51 1c55A12 GLY 29 HA2 -0.03 0.04 0.61 -0.51 4.01 4.13 1c55A12 GLY 29 HA3 0.06 0.08 0.30 -0.51 4.01 3.93 1c55A12 LYS 30 H 0.03 0.80 0.36 -0.55 8.42 9.06 1c55A12 LYS 30 HA 0.06 0.17 0.83 -0.75 4.32 4.63 1c55A12 LYS 30 HB2 0.03 0.05 -0.00 -0.04 1.87 1.90 1c55A12 LYS 30 HB3 0.03 -0.08 0.11 -0.04 1.79 1.81 1c55A12 LYS 30 HG2 0.03 -0.01 0.05 -0.04 1.46 1.49 1c55A12 LYS 30 HG3 0.05 0.06 0.12 -0.04 1.46 1.65 1c55A12 LYS 30 HD2 0.07 0.03 -0.07 -0.04 1.69 1.67 1c55A12 LYS 30 HD3 0.05 -0.02 -0.17 -0.04 1.68 1.50 1c55A12 LYS 30 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.94 1c55A12 LYS 30 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1c55A12 CYS 31 H 0.03 0.18 0.09 -0.55 8.50 8.25 1c55A12 CYS 31 HA 0.03 0.37 0.99 -0.75 4.58 5.21 1c55A12 CYS 31 HB2 0.03 -0.07 -0.13 -0.04 2.97 2.76 1c55A12 CYS 31 HB3 0.03 -0.01 0.15 -0.04 2.97 3.10 1c55A12 MET 32 H 0.02 0.34 0.14 -0.55 8.47 8.42 1c55A12 MET 32 HA 0.02 0.08 0.81 -0.75 4.52 4.68 1c55A12 MET 32 HB2 0.00 -0.07 0.02 -0.04 2.15 2.06 1c55A12 MET 32 HB3 -0.01 0.05 0.02 -0.04 2.03 2.06 1c55A12 MET 32 HG2 0.01 0.09 -0.01 -0.04 2.63 2.67 1c55A12 MET 32 HG3 0.03 -0.03 0.05 -0.04 2.56 2.57 1c55A12 MET 32 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 1c55A12 ASN 33 H 0.03 0.17 0.17 -0.55 8.53 8.36 1c55A12 ASN 33 HA 0.04 0.03 0.33 -0.75 4.76 4.42 1c55A12 ASN 33 HB2 0.03 0.22 0.20 -0.04 2.88 3.30 1c55A12 ASN 33 HB3 0.06 0.01 0.12 -0.04 2.79 2.94 1c55A12 ASN 33 HD21 0.02 0.05 -0.14 -0.04 7.03 6.91 1c55A12 ASN 33 HD22 0.05 0.08 -0.10 -0.04 7.74 7.72 1c55A12 ASN 34 H 0.03 0.10 -0.17 -0.55 8.53 7.94 1c55A12 ASN 34 HA 0.02 -0.03 0.22 -0.75 4.76 4.22 1c55A12 ASN 34 HB2 0.03 0.25 -0.49 -0.04 2.88 2.62 1c55A12 ASN 34 HB3 0.02 -0.03 0.17 -0.04 2.79 2.91 1c55A12 ASN 34 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 1c55A12 ASN 34 HD22 0.02 0.02 0.02 -0.04 7.74 7.75 1c55A12 LYS 35 H 0.02 0.15 -1.19 -0.55 8.42 6.84 1c55A12 LYS 35 HA 0.02 0.14 0.88 -0.75 4.32 4.60 1c55A12 LYS 35 HB2 0.01 0.24 0.02 -0.04 1.87 2.11 1c55A12 LYS 35 HB3 0.01 -0.00 0.00 -0.04 1.79 1.76 1c55A12 LYS 35 HG2 0.01 -0.02 -0.22 -0.04 1.46 1.19 1c55A12 LYS 35 HG3 0.02 0.12 -0.26 -0.04 1.46 1.30 1c55A12 LYS 35 HD2 0.01 -0.06 -0.05 -0.04 1.69 1.54 1c55A12 LYS 35 HD3 -0.00 0.30 0.01 -0.04 1.68 1.95 1c55A12 LYS 35 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1c55A12 LYS 35 HE3 0.01 -0.04 -0.17 -0.04 2.99 2.75 1c55A12 CYS 36 H 0.02 0.50 0.13 -0.55 8.50 8.60 1c55A12 CYS 36 HA 0.04 0.28 0.91 -0.75 4.58 5.06 1c55A12 CYS 36 HB2 0.04 0.06 0.13 -0.04 2.97 3.16 1c55A12 CYS 36 HB3 0.07 0.00 -0.02 -0.04 2.97 2.98 1c55A12 ARG 37 H 0.03 0.45 0.21 -0.55 8.46 8.60 1c55A12 ARG 37 HA 0.04 0.43 1.00 -0.75 4.34 5.05 1c55A12 ARG 37 HB2 -0.02 0.03 -0.12 -0.04 1.90 1.74 1c55A12 ARG 37 HB3 -0.01 -0.14 0.07 -0.04 1.80 1.68 1c55A12 ARG 37 HG2 -0.09 0.28 -0.20 -0.04 1.67 1.62 1c55A12 ARG 37 HG3 -0.08 -0.12 -0.19 -0.04 1.67 1.24 1c55A12 ARG 37 HD2 -0.06 -0.02 -0.07 -0.04 3.22 3.03 1c55A12 ARG 37 HD3 -0.03 -0.04 -0.06 -0.04 3.22 3.05 1c55A12 CYS 38 H -0.03 0.51 0.26 -0.55 8.50 8.69 1c55A12 CYS 38 HA -0.04 0.08 1.14 -0.75 4.58 5.01 1c55A12 CYS 38 HB2 -0.09 0.03 0.14 -0.04 2.97 3.01 1c55A12 CYS 38 HB3 -0.05 0.10 0.26 -0.04 2.97 3.23 1c55A12 TYR 39 H -0.07 0.40 0.32 -0.55 8.29 8.39 1c55A12 TYR 39 HA -0.24 0.08 0.78 -0.75 4.56 4.42 1c55A12 TYR 39 HB2 -0.17 -0.04 0.07 -0.04 3.06 2.88 1c55A12 TYR 39 HB3 -0.45 0.02 0.07 -0.04 2.98 2.58 1c55A12 TYR 39 HD2 -0.24 0.06 0.00 -0.04 7.15 6.93 1c55A12 TYR 39 HE2 0.11 -0.00 -0.08 -0.04 6.85 6.83 1c55A12 THR 40 H -0.12 0.09 0.07 -0.55 8.28 7.78 1c55A12 THR 40 HA -0.46 0.28 0.70 -0.75 4.39 4.15 1c55A12 THR 40 HB -0.15 0.03 0.05 -0.04 4.32 4.21 1c55A12 THR 40 HG23 -0.36 0.03 -0.07 -0.04 1.22 0.78