============================================================================= 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. PHE 8 1.000 -5.069 -5.220 -5.888 -99.200 -91.000 TRP 15 1.040 -0.467 1.062 5.670 -99.200 -91.000 TRP6 15 1.020 -0.547 -1.009 6.793 -99.200 -91.000 PHE 17 1.000 -3.480 -2.413 2.276 -99.200 -91.000 HIS 22 0.900 -7.266 -7.596 2.877 -99.200 -91.000 HIS 26 0.900 -4.169 2.426 4.135 -99.200 -91.000 HIS 30 0.900 -5.041 7.240 2.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u85A19 GLY 1 HA2 -0.01 -0.09 0.19 -0.51 4.01 3.59 1u85A19 GLY 1 HA3 -0.01 -0.02 0.14 -0.51 4.01 3.61 1u85A19 SER 2 H -0.01 0.12 -0.02 -0.55 8.46 8.01 1u85A19 SER 2 HA -0.02 0.22 0.75 -0.75 4.49 4.69 1u85A19 SER 2 HB2 -0.02 -0.02 0.18 -0.04 3.95 4.05 1u85A19 SER 2 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 1u85A19 THR 3 H -0.01 0.37 -0.27 -0.55 8.28 7.82 1u85A19 THR 3 HA -0.02 0.01 0.55 -0.75 4.39 4.18 1u85A19 THR 3 HB -0.01 0.04 -0.08 -0.04 4.32 4.22 1u85A19 THR 3 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1u85A19 GLY 4 H -0.03 0.11 0.20 -0.55 8.43 8.16 1u85A19 GLY 4 HA2 -0.05 0.19 0.73 -0.51 4.01 4.37 1u85A19 GLY 4 HA3 -0.05 0.03 0.28 -0.51 4.01 3.76 1u85A19 ILE 5 H -0.02 -0.02 0.06 -0.55 8.25 7.72 1u85A19 ILE 5 HA -0.01 0.09 0.49 -0.75 4.18 3.99 1u85A19 ILE 5 HB -0.01 -0.03 0.10 -0.04 1.89 1.90 1u85A19 ILE 5 HG12 -0.02 -0.10 0.08 -0.04 1.49 1.40 1u85A19 ILE 5 HG13 -0.01 0.02 0.00 -0.04 1.21 1.18 1u85A19 ILE 5 HG23 -0.01 0.01 -0.15 -0.04 0.93 0.75 1u85A19 ILE 5 HD13 -0.02 0.03 -0.07 -0.04 0.88 0.77 1u85A19 LYS 6 H 0.02 0.16 0.13 -0.55 8.42 8.18 1u85A19 LYS 6 HA 0.02 0.19 0.68 -0.75 4.32 4.45 1u85A19 LYS 6 HB2 0.08 -0.06 -0.06 -0.04 1.87 1.78 1u85A19 LYS 6 HB3 0.16 0.17 -0.18 -0.04 1.79 1.89 1u85A19 LYS 6 HG2 0.08 -0.08 -0.21 -0.04 1.46 1.21 1u85A19 LYS 6 HG3 0.03 0.07 -0.33 -0.04 1.46 1.19 1u85A19 LYS 6 HD2 0.03 -0.09 -0.63 -0.04 1.69 0.95 1u85A19 LYS 6 HD3 0.05 -0.10 -0.20 -0.04 1.68 1.38 1u85A19 LYS 6 HE2 -0.01 0.08 -0.37 -0.04 2.99 2.65 1u85A19 LYS 6 HE3 -0.04 0.02 -0.06 -0.04 2.99 2.86 1u85A19 PRO 7 HA -0.19 0.07 0.33 -0.51 4.44 4.14 1u85A19 PRO 7 HB2 -1.01 -0.01 -0.02 -0.04 2.28 1.20 1u85A19 PRO 7 HB3 -0.26 0.02 0.11 -0.04 2.02 1.85 1u85A19 PRO 7 HG2 0.10 0.04 0.11 -0.04 2.03 2.24 1u85A19 PRO 7 HG3 -0.02 0.05 0.11 -0.04 2.03 2.12 1u85A19 PRO 7 HD2 0.08 0.08 0.20 -0.04 3.68 3.99 1u85A19 PRO 7 HD3 -0.02 0.16 0.14 -0.04 3.65 3.90 1u85A19 PHE 8 H 0.14 0.28 -0.36 -0.55 8.34 7.85 1u85A19 PHE 8 HA 0.10 0.17 0.91 -0.75 4.62 5.05 1u85A19 PHE 8 HB2 0.20 0.06 -0.01 -0.04 3.15 3.36 1u85A19 PHE 8 HB3 0.13 -0.04 -0.02 -0.04 3.06 3.09 1u85A19 PHE 8 HD2 0.07 0.12 -0.21 -0.04 7.28 7.22 1u85A19 PHE 8 HE2 0.03 0.13 -0.06 -0.04 7.38 7.44 1u85A19 PHE 8 HZ 0.02 0.04 -0.01 -0.04 7.32 7.33 1u85A19 GLN 9 H 0.19 0.27 0.12 -0.55 8.47 8.50 1u85A19 GLN 9 HA 0.27 0.22 1.02 -0.75 4.36 5.11 1u85A19 GLN 9 HB2 0.09 -0.01 -0.04 -0.04 2.15 2.15 1u85A19 GLN 9 HB3 0.08 0.03 -0.06 -0.04 2.02 2.03 1u85A19 GLN 9 HG2 0.06 -0.04 -0.22 -0.04 2.40 2.15 1u85A19 GLN 9 HG3 0.12 0.06 -0.64 -0.04 2.39 1.89 1u85A19 GLN 9 HE21 0.08 0.32 -0.56 -0.04 6.97 6.76 1u85A19 GLN 9 HE22 -0.02 0.15 -0.40 -0.04 7.69 7.38 1u85A19 CYS 10 H 0.31 0.96 0.29 -0.55 8.50 9.51 1u85A19 CYS 10 HA 0.27 0.20 0.69 -0.75 4.58 4.98 1u85A19 CYS 10 HB2 0.61 0.10 0.10 -0.04 2.97 3.74 1u85A19 CYS 10 HB3 0.45 -0.16 0.26 -0.04 2.97 3.48 1u85A19 PRO 11 HA 0.06 0.16 0.52 -0.51 4.44 4.68 1u85A19 PRO 11 HB2 0.03 0.05 0.07 -0.04 2.28 2.39 1u85A19 PRO 11 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 1u85A19 PRO 11 HG2 0.03 0.04 0.00 -0.04 2.03 2.06 1u85A19 PRO 11 HG3 0.06 0.08 0.09 -0.04 2.03 2.21 1u85A19 PRO 11 HD2 0.12 0.01 0.26 -0.04 3.68 4.04 1u85A19 PRO 11 HD3 0.13 0.35 0.35 -0.04 3.65 4.44 1u85A19 ASP 12 H 0.09 -0.03 -0.24 -0.55 8.40 7.67 1u85A19 ASP 12 HA -0.02 0.24 0.69 -0.75 4.63 4.79 1u85A19 ASP 12 HB2 -0.26 0.01 0.06 -0.04 2.71 2.48 1u85A19 ASP 12 HB3 -0.23 -0.07 0.05 -0.04 2.70 2.41 1u85A19 CYS 13 H 0.26 -0.08 -0.02 -0.55 8.50 8.11 1u85A19 CYS 13 HA 0.14 0.29 0.84 -0.75 4.58 5.10 1u85A19 CYS 13 HB2 0.76 -0.07 -0.08 -0.04 2.97 3.54 1u85A19 CYS 13 HB3 0.38 0.07 0.08 -0.04 2.97 3.46 1u85A19 ASP 14 H 0.15 -0.01 -0.18 -0.55 8.40 7.81 1u85A19 ASP 14 HA 0.05 0.26 0.30 -0.75 4.63 4.49 1u85A19 ASP 14 HB2 -0.01 -0.02 -0.36 -0.04 2.71 2.27 1u85A19 ASP 14 HB3 -0.10 0.10 0.19 -0.04 2.70 2.85 1u85A19 TRP 15 H 0.29 -0.13 -0.08 -0.55 7.97 7.50 1u85A19 TRP 15 HA -0.22 0.18 0.57 -0.75 4.62 4.40 1u85A19 TRP 15 HB2 -0.17 -0.14 0.09 -0.04 3.23 2.97 1u85A19 TRP 15 HB3 -0.40 0.03 -0.05 -0.04 3.23 2.76 1u85A19 TRP 15 HD1 0.06 -0.10 -0.07 -0.04 7.22 7.07 1u85A19 TRP 15 HE1 0.08 0.02 -0.02 -0.04 10.20 10.23 1u85A19 TRP 15 HE3 -0.77 0.03 0.02 -0.04 7.59 6.83 1u85A19 TRP 15 HZ2 0.02 0.00 -0.00 -0.04 7.44 7.41 1u85A19 TRP 15 HZ3 -0.14 0.01 0.03 -0.04 7.13 6.98 1u85A19 TRP 15 HH2 -0.02 -0.01 0.01 -0.04 7.19 7.14 1u85A19 SER 16 H -0.24 0.21 0.22 -0.55 8.46 8.11 1u85A19 SER 16 HA 0.03 0.18 1.17 -0.75 4.49 5.12 1u85A19 SER 16 HB2 -0.07 -0.01 0.09 -0.04 3.95 3.92 1u85A19 SER 16 HB3 -0.02 -0.12 0.21 -0.04 3.93 3.95 1u85A19 PHE 17 H 0.29 0.91 0.34 -0.55 8.34 9.33 1u85A19 PHE 17 HA 0.16 0.16 0.93 -0.75 4.62 5.11 1u85A19 PHE 17 HB2 0.17 0.02 -0.00 -0.04 3.15 3.30 1u85A19 PHE 17 HB3 0.14 -0.13 0.05 -0.04 3.06 3.07 1u85A19 PHE 17 HD2 0.20 0.01 -0.20 -0.04 7.28 7.25 1u85A19 PHE 17 HE2 -0.12 -0.01 -0.13 -0.04 7.38 7.07 1u85A19 PHE 17 HZ -0.96 0.01 -0.08 -0.04 7.32 6.25 1u85A19 SER 18 H 0.16 0.21 0.16 -0.55 8.46 8.44 1u85A19 SER 18 HA 0.25 0.14 0.67 -0.75 4.49 4.79 1u85A19 SER 18 HB2 0.03 -0.00 0.03 -0.04 3.95 3.97 1u85A19 SER 18 HB3 0.08 0.06 0.14 -0.04 3.93 4.17 1u85A19 ARG 19 H 0.07 0.06 -0.19 -0.55 8.46 7.84 1u85A19 ARG 19 HA -0.25 0.24 0.94 -0.75 4.34 4.52 1u85A19 ARG 19 HB2 -0.50 0.04 0.07 -0.04 1.90 1.47 1u85A19 ARG 19 HB3 -0.19 -0.23 -0.03 -0.04 1.80 1.31 1u85A19 ARG 19 HG2 -0.13 0.00 0.08 -0.04 1.67 1.58 1u85A19 ARG 19 HG3 -0.14 0.11 -0.12 -0.04 1.67 1.49 1u85A19 ARG 19 HD2 -0.09 0.08 -0.01 -0.04 3.22 3.16 1u85A19 ARG 19 HD3 -0.35 0.01 -0.02 -0.04 3.22 2.82 1u85A19 SER 20 H -0.85 0.29 0.14 -0.55 8.46 7.49 1u85A19 SER 20 HA -1.23 0.14 0.37 -0.75 4.49 3.02 1u85A19 SER 20 HB2 -0.28 0.07 0.03 -0.04 3.95 3.73 1u85A19 SER 20 HB3 -0.93 0.11 0.10 -0.04 3.93 3.17 1u85A19 ASP 21 H -0.24 0.12 -0.10 -0.55 8.40 7.64 1u85A19 ASP 21 HA -0.12 0.13 0.33 -0.75 4.63 4.21 1u85A19 ASP 21 HB2 -0.06 0.08 0.06 -0.04 2.71 2.76 1u85A19 ASP 21 HB3 -0.07 -0.04 0.09 -0.04 2.70 2.65 1u85A19 HIS 22 H -0.04 0.04 -0.61 -0.55 8.41 7.25 1u85A19 HIS 22 HA -0.21 0.13 0.38 -0.75 4.63 4.18 1u85A19 HIS 22 HB2 -0.02 0.05 0.15 -0.04 3.26 3.40 1u85A19 HIS 22 HB3 0.07 0.06 -0.03 -0.04 3.20 3.25 1u85A19 HIS 22 HD2 0.24 0.04 0.03 -0.04 6.97 7.24 1u85A19 HIS 22 HE1 0.00 0.04 -0.02 -0.04 7.75 7.72 1u85A19 LEU 23 H -0.26 0.41 -0.15 -0.55 8.37 7.83 1u85A19 LEU 23 HA -1.13 0.07 0.37 -0.75 4.35 2.90 1u85A19 LEU 23 HB2 0.18 0.03 -0.02 -0.04 1.64 1.79 1u85A19 LEU 23 HB3 -0.06 0.11 0.14 -0.04 1.64 1.79 1u85A19 LEU 23 HG 0.08 -0.03 -0.27 -0.04 1.64 1.37 1u85A19 LEU 23 HD13 0.41 -0.02 -0.29 -0.04 0.93 0.99 1u85A19 LEU 23 HD23 0.27 -0.01 -0.07 -0.04 0.89 1.04 1u85A19 ALA 24 H -0.19 0.68 -0.07 -0.55 8.40 8.28 1u85A19 ALA 24 HA -0.09 0.03 0.35 -0.75 4.34 3.87 1u85A19 ALA 24 HB3 -0.09 0.01 0.04 -0.04 1.41 1.34 1u85A19 LEU 25 H -0.24 0.28 -0.58 -0.55 8.37 7.29 1u85A19 LEU 25 HA -0.17 0.04 0.43 -0.75 4.35 3.90 1u85A19 LEU 25 HB2 -0.25 0.16 0.24 -0.04 1.64 1.74 1u85A19 LEU 25 HB3 -0.26 -0.01 -0.01 -0.04 1.64 1.32 1u85A19 LEU 25 HG -0.14 -0.03 0.03 -0.04 1.64 1.47 1u85A19 LEU 25 HD13 -0.17 -0.02 -0.06 -0.04 0.93 0.64 1u85A19 LEU 25 HD23 -0.14 -0.01 0.05 -0.04 0.89 0.74 1u85A19 HIS 26 H -0.30 0.26 -0.59 -0.55 8.41 7.23 1u85A19 HIS 26 HA -0.33 0.17 0.83 -0.75 4.63 4.54 1u85A19 HIS 26 HB2 -0.49 0.02 0.03 -0.04 3.26 2.79 1u85A19 HIS 26 HB3 -0.57 0.09 0.18 -0.04 3.20 2.86 1u85A19 HIS 26 HD2 0.24 -0.01 -0.10 -0.04 6.97 7.04 1u85A19 HIS 26 HE1 -0.08 0.04 -0.03 -0.04 7.75 7.63 1u85A19 ARG 27 H -0.15 0.83 0.20 -0.55 8.46 8.79 1u85A19 ARG 27 HA -0.36 0.05 0.48 -0.75 4.34 3.76 1u85A19 ARG 27 HB2 0.00 0.05 0.03 -0.04 1.90 1.95 1u85A19 ARG 27 HB3 0.11 -0.01 0.12 -0.04 1.80 1.97 1u85A19 ARG 27 HG2 0.37 -0.07 -0.03 -0.04 1.67 1.90 1u85A19 ARG 27 HG3 0.16 0.06 -0.05 -0.04 1.67 1.80 1u85A19 ARG 27 HD2 0.30 -0.13 0.05 -0.04 3.22 3.40 1u85A19 ARG 27 HD3 0.18 0.05 -0.03 -0.04 3.22 3.38 1u85A19 LYS 28 H -0.24 0.18 -0.82 -0.55 8.42 6.99 1u85A19 LYS 28 HA -0.10 0.05 0.37 -0.75 4.32 3.89 1u85A19 LYS 28 HB2 -0.11 -0.04 0.01 -0.04 1.87 1.70 1u85A19 LYS 28 HB3 -0.13 0.20 0.10 -0.04 1.79 1.92 1u85A19 LYS 28 HG2 -0.19 0.26 -0.17 -0.04 1.46 1.32 1u85A19 LYS 28 HG3 -0.22 -0.21 -0.06 -0.04 1.46 0.94 1u85A19 LYS 28 HD2 -0.13 -0.04 -0.07 -0.04 1.69 1.41 1u85A19 LYS 28 HD3 -0.11 -0.05 -0.03 -0.04 1.68 1.45 1u85A19 LYS 28 HE2 -0.15 0.41 0.15 -0.04 2.99 3.36 1u85A19 LYS 28 HE3 -0.12 -0.06 0.04 -0.04 2.99 2.81 1u85A19 ARG 29 H -0.33 0.32 -0.25 -0.55 8.46 7.65 1u85A19 ARG 29 HA -0.11 0.12 0.41 -0.75 4.34 4.00 1u85A19 ARG 29 HB2 -0.15 0.01 0.04 -0.04 1.90 1.76 1u85A19 ARG 29 HB3 -0.16 0.00 0.05 -0.04 1.80 1.65 1u85A19 ARG 29 HG2 -0.37 0.04 0.08 -0.04 1.67 1.38 1u85A19 ARG 29 HG3 -0.71 0.03 0.04 -0.04 1.67 0.99 1u85A19 ARG 29 HD2 -0.25 -0.01 0.02 -0.04 3.22 2.94 1u85A19 ARG 29 HD3 -0.40 -0.03 -0.05 -0.04 3.22 2.69 1u85A19 HIS 30 H -0.25 0.18 -0.69 -0.55 8.41 7.11 1u85A19 HIS 30 HA -0.04 0.10 0.52 -0.75 4.63 4.46 1u85A19 HIS 30 HB2 -0.05 0.16 0.14 -0.04 3.26 3.47 1u85A19 HIS 30 HB3 -0.01 -0.01 0.06 -0.04 3.20 3.20 1u85A19 HIS 30 HD2 -0.00 -0.05 0.01 -0.04 6.97 6.89 1u85A19 HIS 30 HE1 0.00 0.03 -0.08 -0.04 7.75 7.66 1u85A19 MET 31 H -0.01 0.26 -0.30 -0.55 8.47 7.86 1u85A19 MET 31 HA 0.02 0.03 0.38 -0.75 4.52 4.20 1u85A19 MET 31 HB2 -0.03 0.23 0.22 -0.04 2.15 2.53 1u85A19 MET 31 HB3 -0.01 -0.02 -0.03 -0.04 2.03 1.93 1u85A19 MET 31 HG2 0.01 -0.02 0.07 -0.04 2.63 2.65 1u85A19 MET 31 HG3 -0.01 -0.01 0.03 -0.04 2.56 2.53 1u85A19 MET 31 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.01 1u85A19 LEU 32 H -0.01 0.16 -0.51 -0.55 8.37 7.47 1u85A19 LEU 32 HA 0.00 0.19 0.79 -0.75 4.35 4.58 1u85A19 LEU 32 HB2 -0.01 -0.01 0.20 -0.04 1.64 1.78 1u85A19 LEU 32 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.64 1u85A19 LEU 32 HG -0.03 0.06 0.04 -0.04 1.64 1.67 1u85A19 LEU 32 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.83 1u85A19 LEU 32 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.72 1u85A19 VAL 33 H 0.03 0.46 -0.61 -0.55 8.24 7.57 1u85A19 VAL 33 HA 0.02 0.19 0.67 -0.75 4.13 4.25 1u85A19 VAL 33 HB 0.07 0.27 -0.04 -0.04 2.12 2.39 1u85A19 VAL 33 HG13 0.07 0.04 0.08 -0.04 0.97 1.11 1u85A19 VAL 33 HG23 0.05 -0.02 0.03 -0.04 0.95 0.97