============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 1 1.000 -0.641 -8.336 -0.722 -99.200 -91.000 HIS 5 0.900 -5.461 -8.550 -9.633 -99.200 -91.000 HIS 10 0.900 -10.757 -16.672 -7.287 -99.200 -91.000 TYR 16 0.840 -22.586 -10.983 -12.731 -99.200 -91.000 PHE 24 1.000 -19.834 -6.409 -8.014 -99.200 -91.000 PHE 25 1.000 -18.838 1.662 -6.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ws7H1 PHE 1 HA 0.01 0.03 0.18 -0.75 4.62 4.09 2ws7H1 PHE 1 HB2 0.01 -0.14 0.10 -0.04 3.15 3.08 2ws7H1 PHE 1 HB3 0.01 0.09 0.07 -0.04 3.06 3.19 2ws7H1 PHE 1 HD2 0.02 -0.05 -0.04 -0.04 7.28 7.16 2ws7H1 PHE 1 HE2 0.01 0.06 -0.02 -0.04 7.38 7.39 2ws7H1 PHE 1 HZ 0.01 0.08 -0.02 -0.04 7.32 7.35 2ws7H1 VAL 2 H 0.24 0.15 0.11 -0.55 8.24 8.19 2ws7H1 VAL 2 HA 0.04 0.10 0.20 -0.75 4.13 3.72 2ws7H1 VAL 2 HB 0.11 -0.03 0.19 -0.04 2.12 2.35 2ws7H1 VAL 2 HG13 0.05 0.02 -0.05 -0.04 0.97 0.95 2ws7H1 VAL 2 HG23 0.05 0.03 0.08 -0.04 0.95 1.06 2ws7H1 ASN 3 H 0.28 0.12 0.02 -0.55 8.53 8.40 2ws7H1 ASN 3 HA 0.07 0.06 0.28 -0.75 4.76 4.42 2ws7H1 ASN 3 HB2 0.32 -0.00 0.10 -0.04 2.88 3.25 2ws7H1 ASN 3 HB3 0.13 0.06 0.02 -0.04 2.79 2.96 2ws7H1 ASN 3 HD21 0.08 0.06 0.03 -0.04 7.03 7.15 2ws7H1 ASN 3 HD22 0.17 -0.06 0.08 -0.04 7.74 7.89 2ws7H1 GLN 4 H -0.63 0.10 -0.31 -0.55 8.47 7.08 2ws7H1 GLN 4 HA -0.21 0.05 0.61 -0.75 4.36 4.07 2ws7H1 GLN 4 HB2 -1.61 -0.06 0.06 -0.04 2.15 0.50 2ws7H1 GLN 4 HB3 -0.83 0.25 0.06 -0.04 2.02 1.46 2ws7H1 GLN 4 HG2 -0.23 -0.01 -0.09 -0.04 2.40 2.03 2ws7H1 GLN 4 HG3 -0.21 -0.04 0.05 -0.04 2.39 2.15 2ws7H1 GLN 4 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 2ws7H1 GLN 4 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.60 2ws7H1 HIS 5 H -0.10 0.59 0.01 -0.55 8.41 8.36 2ws7H1 HIS 5 HA -0.09 0.02 0.50 -0.75 4.63 4.30 2ws7H1 HIS 5 HB2 -0.08 0.06 0.09 -0.04 3.26 3.29 2ws7H1 HIS 5 HB3 -0.05 0.05 0.17 -0.04 3.20 3.32 2ws7H1 HIS 5 HD2 -0.02 -0.01 -0.23 -0.04 6.97 6.67 2ws7H1 HIS 5 HE1 -0.03 0.01 -0.01 -0.04 7.75 7.68 2ws7H1 LEU 6 H 0.08 0.70 0.02 -0.55 8.37 8.63 2ws7H1 LEU 6 HA 0.07 0.02 0.37 -0.75 4.35 4.06 2ws7H1 LEU 6 HB2 0.07 0.08 0.10 -0.04 1.64 1.84 2ws7H1 LEU 6 HB3 0.12 -0.02 -0.00 -0.04 1.64 1.70 2ws7H1 LEU 6 HG 0.10 0.16 -0.01 -0.04 1.64 1.85 2ws7H1 LEU 6 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.88 2ws7H1 LEU 6 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.96 2ws7H1 CYS 7 H -0.00 0.46 -0.20 -0.55 8.50 8.21 2ws7H1 CYS 7 HA 0.06 0.01 0.46 -0.75 4.58 4.36 2ws7H1 CYS 7 HB2 -0.00 0.07 0.17 -0.04 2.97 3.17 2ws7H1 CYS 7 HB3 -0.04 0.14 0.18 -0.04 2.97 3.21 2ws7H1 GLY 8 H -0.09 0.52 -0.17 -0.55 8.43 8.14 2ws7H1 GLY 8 HA2 -0.05 -0.01 0.40 -0.51 4.01 3.84 2ws7H1 GLY 8 HA3 -0.12 0.10 0.34 -0.51 4.01 3.82 2ws7H1 SER 9 H -0.21 0.63 -0.09 -0.55 8.46 8.25 2ws7H1 SER 9 HA -0.16 -0.02 0.47 -0.75 4.49 4.03 2ws7H1 SER 9 HB2 -0.23 -0.04 0.10 -0.04 3.95 3.74 2ws7H1 SER 9 HB3 -0.16 0.20 0.20 -0.04 3.93 4.13 2ws7H1 HIS 10 H 0.06 0.40 -0.25 -0.55 8.41 8.07 2ws7H1 HIS 10 HA -0.03 0.03 0.57 -0.75 4.63 4.44 2ws7H1 HIS 10 HB2 -0.03 0.13 0.18 -0.04 3.26 3.50 2ws7H1 HIS 10 HB3 -0.02 -0.06 0.07 -0.04 3.20 3.15 2ws7H1 HIS 10 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.91 2ws7H1 HIS 10 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.65 2ws7H1 LEU 11 H 0.02 0.51 -0.01 -0.55 8.37 8.35 2ws7H1 LEU 11 HA -0.02 -0.02 0.46 -0.75 4.35 4.02 2ws7H1 LEU 11 HB2 -0.02 0.14 0.24 -0.04 1.64 1.95 2ws7H1 LEU 11 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.52 2ws7H1 LEU 11 HG -0.00 0.08 0.04 -0.04 1.64 1.72 2ws7H1 LEU 11 HD13 -0.02 -0.02 -0.03 -0.04 0.93 0.83 2ws7H1 LEU 11 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 2ws7H1 VAL 12 H -0.03 0.57 -0.11 -0.55 8.24 8.12 2ws7H1 VAL 12 HA -0.18 0.02 0.36 -0.75 4.13 3.58 2ws7H1 VAL 12 HB 0.27 -0.04 0.04 -0.04 2.12 2.35 2ws7H1 VAL 12 HG13 0.12 0.05 0.02 -0.04 0.97 1.11 2ws7H1 VAL 12 HG23 -0.01 0.06 0.02 -0.04 0.95 0.99 2ws7H1 GLU 13 H -0.04 0.38 -0.14 -0.55 8.60 8.25 2ws7H1 GLU 13 HA 0.03 0.03 0.52 -0.75 4.29 4.11 2ws7H1 GLU 13 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 2ws7H1 GLU 13 HB3 -0.03 0.14 0.22 -0.04 1.99 2.27 2ws7H1 GLU 13 HG2 0.03 0.01 -0.15 -0.04 2.34 2.19 2ws7H1 GLU 13 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 2ws7H1 ALA 14 H -0.03 0.57 -0.06 -0.55 8.40 8.33 2ws7H1 ALA 14 HA -0.02 -0.01 0.54 -0.75 4.34 4.10 2ws7H1 ALA 14 HB3 -0.03 0.03 0.13 -0.04 1.41 1.49 2ws7H1 LEU 15 H -0.23 0.76 0.02 -0.55 8.37 8.37 2ws7H1 LEU 15 HA -0.22 -0.00 0.48 -0.75 4.35 3.86 2ws7H1 LEU 15 HB2 -0.71 0.08 0.14 -0.04 1.64 1.11 2ws7H1 LEU 15 HB3 -1.59 -0.01 -0.13 -0.04 1.64 -0.13 2ws7H1 LEU 15 HG -0.14 0.01 -0.01 -0.04 1.64 1.45 2ws7H1 LEU 15 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 2ws7H1 LEU 15 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.70 2ws7H1 TYR 16 H -0.22 0.57 -0.23 -0.55 8.29 7.86 2ws7H1 TYR 16 HA 0.00 -0.01 0.38 -0.75 4.56 4.18 2ws7H1 TYR 16 HB2 0.06 0.03 0.14 -0.04 3.06 3.25 2ws7H1 TYR 16 HB3 -0.04 0.13 0.23 -0.04 2.98 3.26 2ws7H1 TYR 16 HD2 0.13 0.00 -0.01 -0.04 7.15 7.22 2ws7H1 TYR 16 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.80 2ws7H1 LEU 17 H -0.00 0.46 -0.09 -0.55 8.37 8.19 2ws7H1 LEU 17 HA -0.19 -0.01 0.46 -0.75 4.35 3.85 2ws7H1 LEU 17 HB2 -0.03 0.14 0.22 -0.04 1.64 1.93 2ws7H1 LEU 17 HB3 -0.05 -0.01 -0.03 -0.04 1.64 1.50 2ws7H1 LEU 17 HG -0.01 -0.03 0.05 -0.04 1.64 1.61 2ws7H1 LEU 17 HD13 0.03 0.01 0.01 -0.04 0.93 0.95 2ws7H1 LEU 17 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 2ws7H1 VAL 18 H -0.09 0.53 -0.06 -0.55 8.24 8.06 2ws7H1 VAL 18 HA -0.05 0.02 0.34 -0.75 4.13 3.68 2ws7H1 VAL 18 HB -0.07 0.13 0.14 -0.04 2.12 2.29 2ws7H1 VAL 18 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 2ws7H1 VAL 18 HG23 -0.04 -0.03 0.03 -0.04 0.95 0.87 2ws7H1 CYS 19 H -0.09 0.59 -0.25 -0.55 8.50 8.21 2ws7H1 CYS 19 HA -0.01 0.06 0.53 -0.75 4.58 4.41 2ws7H1 CYS 19 HB2 0.07 0.08 -0.04 -0.04 2.97 3.04 2ws7H1 CYS 19 HB3 0.09 0.12 0.10 -0.04 2.97 3.25 2ws7H1 GLY 20 H -0.11 0.32 -0.34 -0.55 8.43 7.76 2ws7H1 GLY 20 HA2 -0.13 0.08 0.34 -0.51 4.01 3.79 2ws7H1 GLY 20 HA3 -0.06 -0.08 0.38 -0.51 4.01 3.74 2ws7H1 GLU 21 H -0.03 0.11 0.20 -0.55 8.60 8.33 2ws7H1 GLU 21 HA -0.01 0.03 0.29 -0.75 4.29 3.85 2ws7H1 GLU 21 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 2ws7H1 GLU 21 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.03 2ws7H1 GLU 21 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 2ws7H1 GLU 21 HG3 -0.01 -0.06 0.12 -0.04 2.34 2.35 2ws7H1 ARG 22 H -0.00 0.10 -0.22 -0.55 8.46 7.79 2ws7H1 ARG 22 HA 0.00 -0.08 0.41 -0.75 4.34 3.92 2ws7H1 ARG 22 HB2 0.00 -0.13 0.15 -0.04 1.90 1.88 2ws7H1 ARG 22 HB3 0.03 0.30 0.18 -0.04 1.80 2.27 2ws7H1 ARG 22 HG2 0.02 0.05 -0.02 -0.04 1.67 1.67 2ws7H1 ARG 22 HG3 0.00 -0.09 0.06 -0.04 1.67 1.61 2ws7H1 ARG 22 HD2 0.01 -0.06 0.01 -0.04 3.22 3.14 2ws7H1 ARG 22 HD3 0.00 -0.07 0.03 -0.04 3.22 3.14 2ws7H1 GLY 23 H 0.06 0.45 -0.27 -0.55 8.43 8.13 2ws7H1 GLY 23 HA2 0.17 0.01 0.22 -0.51 4.01 3.91 2ws7H1 GLY 23 HA3 0.03 0.06 0.61 -0.51 4.01 4.21 2ws7H1 PHE 24 H -0.11 -0.06 0.12 -0.55 8.34 7.73 2ws7H1 PHE 24 HA 0.05 0.15 0.49 -0.75 4.62 4.55 2ws7H1 PHE 24 HB2 0.08 -0.03 0.05 -0.04 3.15 3.21 2ws7H1 PHE 24 HB3 0.06 0.16 -0.25 -0.04 3.06 2.98 2ws7H1 PHE 24 HD2 0.10 0.00 -0.25 -0.04 7.28 7.09 2ws7H1 PHE 24 HE2 0.14 -0.02 -0.05 -0.04 7.38 7.41 2ws7H1 PHE 24 HZ 0.05 -0.02 -0.01 -0.04 7.32 7.30 2ws7H1 PHE 25 H -0.79 0.09 0.10 -0.55 8.34 7.18 2ws7H1 PHE 25 HA -0.14 0.12 -0.19 -0.75 4.62 3.65 2ws7H1 PHE 25 HB2 -0.12 0.17 0.43 -0.04 3.15 3.59 2ws7H1 PHE 25 HB3 -0.19 -0.08 0.10 -0.04 3.06 2.85 2ws7H1 PHE 25 HD2 -0.04 0.03 -0.04 -0.04 7.28 7.19 2ws7H1 PHE 25 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 2ws7H1 PHE 25 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22 2ws7H1 PRO 26 HA -0.10 0.14 0.44 -0.51 4.44 4.41 2ws7H1 PRO 26 HB2 -0.15 0.03 0.05 -0.04 2.28 2.17 2ws7H1 PRO 26 HB3 -0.17 0.06 0.07 -0.04 2.02 1.93 2ws7H1 PRO 26 HG2 -0.83 0.03 0.04 -0.04 2.03 1.23 2ws7H1 PRO 26 HG3 -0.39 0.07 0.02 -0.04 2.03 1.69 2ws7H1 PRO 26 HD2 -1.07 0.15 0.02 -0.04 3.68 2.74 2ws7H1 PRO 26 HD3 -0.36 0.16 -0.04 -0.04 3.65 3.36