============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 7 1.040 -3.355 -13.483 7.467 -99.200 -91.000 TRP6 7 1.020 -4.639 -12.450 5.776 -99.200 -91.000 HIS 11 0.900 -8.185 -11.480 -2.256 -99.200 -91.000 PHE 14 1.000 -0.479 -5.257 5.453 -99.200 -91.000 HIS 22 0.900 -12.880 -11.460 7.010 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q5wA12 GLY 1 HA2 0.00 -0.07 0.20 -0.51 4.01 3.63 1q5wA12 GLY 1 HA3 0.00 -0.02 0.16 -0.51 4.01 3.64 1q5wA12 SER 2 H -0.00 0.13 0.02 -0.55 8.46 8.06 1q5wA12 SER 2 HA -0.00 0.02 0.36 -0.75 4.49 4.11 1q5wA12 SER 2 HB2 0.00 -0.04 -0.38 -0.04 3.95 3.49 1q5wA12 SER 2 HB3 0.01 -0.07 0.21 -0.04 3.93 4.03 1q5wA12 THR 3 H 0.01 0.60 0.30 -0.55 8.28 8.64 1q5wA12 THR 3 HA 0.01 -0.07 0.33 -0.75 4.39 3.91 1q5wA12 THR 3 HB 0.00 0.18 0.16 -0.04 4.32 4.62 1q5wA12 THR 3 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.11 1q5wA12 SER 4 H 0.02 -0.02 0.07 -0.55 8.46 7.98 1q5wA12 SER 4 HA 0.02 0.26 0.79 -0.75 4.49 4.80 1q5wA12 SER 4 HB2 0.02 -0.04 0.01 -0.04 3.95 3.90 1q5wA12 SER 4 HB3 0.04 -0.20 0.18 -0.04 3.93 3.91 1q5wA12 ALA 5 H 0.03 -0.06 0.14 -0.55 8.40 7.96 1q5wA12 ALA 5 HA 0.02 -0.05 0.36 -0.75 4.34 3.91 1q5wA12 ALA 5 HB3 0.02 0.05 -0.02 -0.04 1.41 1.42 1q5wA12 MET 6 H 0.01 0.01 0.13 -0.55 8.47 8.07 1q5wA12 MET 6 HA 0.01 0.05 0.35 -0.75 4.52 4.18 1q5wA12 MET 6 HB2 -0.11 -0.07 -0.06 -0.04 2.15 1.87 1q5wA12 MET 6 HB3 -0.21 0.38 0.14 -0.04 2.03 2.31 1q5wA12 MET 6 HG2 -0.10 0.02 0.00 -0.04 2.63 2.51 1q5wA12 MET 6 HG3 -0.04 -0.14 0.07 -0.04 2.56 2.42 1q5wA12 MET 6 HE3 -0.09 0.00 -0.06 -0.04 2.10 1.91 1q5wA12 TRP 7 H -0.38 0.36 0.05 -0.55 7.97 7.45 1q5wA12 TRP 7 HA -0.05 0.12 0.71 -0.75 4.62 4.64 1q5wA12 TRP 7 HB2 -0.05 -0.02 -0.09 -0.04 3.23 3.04 1q5wA12 TRP 7 HB3 -0.04 0.21 -0.23 -0.04 3.23 3.13 1q5wA12 TRP 7 HD1 -0.03 0.12 -0.27 -0.04 7.22 6.99 1q5wA12 TRP 7 HE1 -0.00 -0.04 0.08 -0.04 10.20 10.20 1q5wA12 TRP 7 HE3 -0.05 0.14 -0.57 -0.04 7.59 7.07 1q5wA12 TRP 7 HZ2 0.05 0.35 -0.31 -0.04 7.44 7.48 1q5wA12 TRP 7 HZ3 -0.02 -0.24 -0.05 -0.04 7.13 6.78 1q5wA12 TRP 7 HH2 0.05 -0.13 -0.32 -0.04 7.19 6.75 1q5wA12 ALA 8 H 0.09 0.20 0.07 -0.55 8.40 8.21 1q5wA12 ALA 8 HA -0.18 0.13 0.45 -0.75 4.34 3.99 1q5wA12 ALA 8 HB3 -0.00 0.01 0.04 -0.04 1.41 1.41 1q5wA12 CYS 9 H -0.17 0.47 0.43 -0.55 8.50 8.69 1q5wA12 CYS 9 HA 0.51 0.13 0.35 -0.75 4.58 4.81 1q5wA12 CYS 9 HB2 0.01 0.18 0.25 -0.04 2.97 3.37 1q5wA12 CYS 9 HB3 0.09 -0.21 0.16 -0.04 2.97 2.97 1q5wA12 GLN 10 H -0.02 0.12 0.17 -0.55 8.47 8.19 1q5wA12 GLN 10 HA -0.06 0.30 0.83 -0.75 4.36 4.67 1q5wA12 GLN 10 HB2 -0.19 0.06 0.20 -0.04 2.15 2.18 1q5wA12 GLN 10 HB3 -0.10 0.05 0.08 -0.04 2.02 2.01 1q5wA12 GLN 10 HG2 -1.67 -0.04 -0.14 -0.04 2.40 0.51 1q5wA12 GLN 10 HG3 -0.33 0.07 0.01 -0.04 2.39 2.10 1q5wA12 GLN 10 HE21 -0.10 -0.10 -0.06 -0.04 6.97 6.67 1q5wA12 GLN 10 HE22 0.12 0.01 -0.19 -0.04 7.69 7.59 1q5wA12 HIS 11 H -0.03 -0.26 -0.16 -0.55 8.41 7.42 1q5wA12 HIS 11 HA 0.05 0.32 0.86 -0.75 4.63 5.10 1q5wA12 HIS 11 HB2 0.07 -0.15 0.06 -0.04 3.26 3.21 1q5wA12 HIS 11 HB3 0.05 0.11 0.02 -0.04 3.20 3.33 1q5wA12 HIS 11 HD2 0.04 0.14 -0.02 -0.04 6.97 7.07 1q5wA12 HIS 11 HE1 0.03 0.14 -0.04 -0.04 7.75 7.84 1q5wA12 CYS 12 H 0.17 -0.09 0.11 -0.55 8.50 8.14 1q5wA12 CYS 12 HA 0.08 0.31 0.72 -0.75 4.58 4.93 1q5wA12 CYS 12 HB2 0.04 0.12 0.06 -0.04 2.97 3.15 1q5wA12 CYS 12 HB3 0.10 -0.03 0.03 -0.04 2.97 3.03 1q5wA12 THR 13 H 0.07 -0.21 -0.30 -0.55 8.28 7.30 1q5wA12 THR 13 HA 0.04 0.20 0.22 -0.75 4.39 4.09 1q5wA12 THR 13 HB 0.03 0.00 0.03 -0.04 4.32 4.33 1q5wA12 THR 13 HG23 0.04 0.04 -0.31 -0.04 1.22 0.94 1q5wA12 PHE 14 H 0.04 -0.08 0.17 -0.55 8.34 7.92 1q5wA12 PHE 14 HA -0.09 0.29 0.88 -0.75 4.62 4.95 1q5wA12 PHE 14 HB2 -0.07 0.17 -0.17 -0.04 3.15 3.03 1q5wA12 PHE 14 HB3 -0.14 -0.19 -0.03 -0.04 3.06 2.66 1q5wA12 PHE 14 HD2 -0.14 -0.08 -0.03 -0.04 7.28 6.99 1q5wA12 PHE 14 HE2 -0.10 -0.03 -0.04 -0.04 7.38 7.17 1q5wA12 PHE 14 HZ -0.08 0.01 -0.01 -0.04 7.32 7.20 1q5wA12 MET 15 H -0.67 0.21 0.10 -0.55 8.47 7.56 1q5wA12 MET 15 HA -0.53 0.06 0.40 -0.75 4.52 3.70 1q5wA12 MET 15 HB2 -0.46 -0.02 0.19 -0.04 2.15 1.83 1q5wA12 MET 15 HB3 -0.48 0.04 0.10 -0.04 2.03 1.66 1q5wA12 MET 15 HG2 -0.24 0.01 -0.05 -0.04 2.63 2.31 1q5wA12 MET 15 HG3 -0.18 0.00 -0.01 -0.04 2.56 2.34 1q5wA12 MET 15 HE3 -0.17 0.01 -0.04 -0.04 2.10 1.86 1q5wA12 ASN 16 H -0.98 0.59 0.39 -0.55 8.53 7.99 1q5wA12 ASN 16 HA -0.68 0.07 0.71 -0.75 4.76 4.11 1q5wA12 ASN 16 HB2 -3.48 0.26 0.24 -0.04 2.88 -0.14 1q5wA12 ASN 16 HB3 -1.11 0.05 0.21 -0.04 2.79 1.90 1q5wA12 ASN 16 HD21 -0.47 -0.27 0.08 -0.04 7.03 6.33 1q5wA12 ASN 16 HD22 -2.91 0.17 0.08 -0.04 7.74 5.05 1q5wA12 GLN 17 H -0.17 0.07 0.19 -0.55 8.47 8.01 1q5wA12 GLN 17 HA -0.09 0.20 0.73 -0.75 4.36 4.45 1q5wA12 GLN 17 HB2 0.06 -0.08 0.04 -0.04 2.15 2.14 1q5wA12 GLN 17 HB3 0.02 0.05 0.13 -0.04 2.02 2.18 1q5wA12 GLN 17 HG2 -0.08 -0.06 0.01 -0.04 2.40 2.23 1q5wA12 GLN 17 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 1q5wA12 GLN 17 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.90 1q5wA12 GLN 17 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 1q5wA12 PRO 18 HA 0.24 0.37 0.38 -0.51 4.44 4.92 1q5wA12 PRO 18 HB2 0.06 -0.03 -0.06 -0.04 2.28 2.22 1q5wA12 PRO 18 HB3 0.08 0.06 -0.04 -0.04 2.02 2.08 1q5wA12 PRO 18 HG2 0.04 0.00 0.02 -0.04 2.03 2.04 1q5wA12 PRO 18 HG3 0.04 -0.11 -0.27 -0.04 2.03 1.66 1q5wA12 PRO 18 HD2 0.05 0.05 0.13 -0.04 3.68 3.87 1q5wA12 PRO 18 HD3 0.02 0.10 0.10 -0.04 3.65 3.83 1q5wA12 GLY 19 H 0.12 0.03 -0.33 -0.55 8.43 7.70 1q5wA12 GLY 19 HA2 0.08 0.26 0.74 -0.51 4.01 4.58 1q5wA12 GLY 19 HA3 0.08 -0.01 0.27 -0.51 4.01 3.84 1q5wA12 THR 20 H 0.34 0.33 -0.56 -0.55 8.28 7.85 1q5wA12 THR 20 HA 0.23 0.08 0.71 -0.75 4.39 4.65 1q5wA12 THR 20 HB 0.85 0.10 0.19 -0.04 4.32 5.42 1q5wA12 THR 20 HG23 0.20 -0.01 0.07 -0.04 1.22 1.43 1q5wA12 GLY 21 H 0.16 0.27 0.07 -0.55 8.43 8.38 1q5wA12 GLY 21 HA2 -0.04 0.09 0.30 -0.51 4.01 3.85 1q5wA12 GLY 21 HA3 0.18 0.01 0.31 -0.51 4.01 4.00 1q5wA12 HIS 22 H 0.37 0.04 -0.24 -0.55 8.41 8.03 1q5wA12 HIS 22 HA 0.14 -0.07 1.06 -0.75 4.63 5.01 1q5wA12 HIS 22 HB2 0.12 -0.04 -0.13 -0.04 3.26 3.18 1q5wA12 HIS 22 HB3 0.14 0.17 -0.23 -0.04 3.20 3.24 1q5wA12 HIS 22 HD2 0.06 0.11 -0.28 -0.04 6.97 6.81 1q5wA12 HIS 22 HE1 0.00 0.02 -0.07 -0.04 7.75 7.65 1q5wA12 CYS 23 H 0.41 0.96 0.24 -0.55 8.50 9.56 1q5wA12 CYS 23 HA 0.31 0.17 0.67 -0.75 4.58 4.98 1q5wA12 CYS 23 HB2 0.43 0.12 0.12 -0.04 2.97 3.59 1q5wA12 CYS 23 HB3 0.24 -0.30 0.23 -0.04 2.97 3.10 1q5wA12 GLU 24 H 0.15 0.19 0.17 -0.55 8.60 8.57 1q5wA12 GLU 24 HA 0.10 0.22 0.56 -0.75 4.29 4.41 1q5wA12 GLU 24 HB2 0.07 0.06 0.18 -0.04 2.09 2.36 1q5wA12 GLU 24 HB3 0.10 0.04 0.08 -0.04 1.99 2.18 1q5wA12 GLU 24 HG2 0.11 -0.02 0.12 -0.04 2.34 2.51 1q5wA12 GLU 24 HG3 0.31 -0.07 0.02 -0.04 2.34 2.55 1q5wA12 MET 25 H 0.09 -0.22 -0.55 -0.55 8.47 7.24 1q5wA12 MET 25 HA -0.10 0.33 0.92 -0.75 4.52 4.92 1q5wA12 MET 25 HB2 -0.08 -0.19 0.07 -0.04 2.15 1.91 1q5wA12 MET 25 HB3 -0.22 0.11 -0.02 -0.04 2.03 1.86 1q5wA12 MET 25 HG2 -0.35 -0.15 -0.26 -0.04 2.63 1.84 1q5wA12 MET 25 HG3 -1.35 0.03 -0.09 -0.04 2.56 1.11 1q5wA12 MET 25 HE3 -0.56 0.00 -0.02 -0.04 2.10 1.49 1q5wA12 CYS 26 H 0.07 -0.09 0.09 -0.55 8.50 8.02 1q5wA12 CYS 26 HA 0.03 0.28 0.68 -0.75 4.58 4.82 1q5wA12 CYS 26 HB2 0.07 0.12 0.07 -0.04 2.97 3.18 1q5wA12 CYS 26 HB3 0.07 0.04 0.05 -0.04 2.97 3.08 1q5wA12 SER 27 H 0.12 -0.13 -0.12 -0.55 8.46 7.77 1q5wA12 SER 27 HA 0.13 0.30 0.31 -0.75 4.49 4.48 1q5wA12 SER 27 HB2 0.05 -0.00 -0.38 -0.04 3.95 3.58 1q5wA12 SER 27 HB3 0.06 0.17 0.30 -0.04 3.93 4.42 1q5wA12 LEU 28 H 0.20 -0.20 -0.11 -0.55 8.37 7.71 1q5wA12 LEU 28 HA 0.16 0.28 0.63 -0.75 4.35 4.66 1q5wA12 LEU 28 HB2 0.31 -0.23 0.04 -0.04 1.64 1.71 1q5wA12 LEU 28 HB3 0.27 0.16 -0.00 -0.04 1.64 2.03 1q5wA12 LEU 28 HG 0.02 0.11 -0.06 -0.04 1.64 1.67 1q5wA12 LEU 28 HD13 0.03 -0.02 -0.09 -0.04 0.93 0.81 1q5wA12 LEU 28 HD23 -0.43 0.02 -0.01 -0.04 0.89 0.43 1q5wA12 PRO 29 HA -0.83 0.06 0.68 -0.51 4.44 3.83 1q5wA12 PRO 29 HB2 -0.32 0.16 0.00 -0.04 2.28 2.07 1q5wA12 PRO 29 HB3 -0.72 0.02 0.06 -0.04 2.02 1.34 1q5wA12 PRO 29 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 1q5wA12 PRO 29 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 1q5wA12 PRO 29 HD2 0.10 0.06 0.19 -0.04 3.68 3.98 1q5wA12 PRO 29 HD3 0.10 0.17 0.24 -0.04 3.65 4.12 1q5wA12 ARG 30 H -0.40 0.59 0.53 -0.55 8.46 8.62 1q5wA12 ARG 30 HA -0.47 -0.13 0.38 -0.75 4.34 3.36 1q5wA12 ARG 30 HB2 -2.21 -0.05 -0.01 -0.04 1.90 -0.41 1q5wA12 ARG 30 HB3 -0.83 0.25 0.16 -0.04 1.80 1.35 1q5wA12 ARG 30 HG2 -0.77 0.01 -0.20 -0.04 1.67 0.68 1q5wA12 ARG 30 HG3 -1.90 -0.11 -0.04 -0.04 1.67 -0.42 1q5wA12 ARG 30 HD2 -2.67 0.10 -0.09 -0.04 3.22 0.51 1q5wA12 ARG 30 HD3 -0.83 0.00 -0.11 -0.04 3.22 2.24 1q5wA12 THR 31 H -0.32 0.06 0.07 -0.55 8.28 7.54 1q5wA12 THR 31 HA -0.14 0.02 0.20 -0.75 4.39 3.71 1q5wA12 THR 31 HB -0.23 -0.01 -0.08 -0.04 4.32 3.96 1q5wA12 THR 31 HG23 -0.22 0.01 -0.17 -0.04 1.22 0.80