============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 1 1.000 -21.144 -19.765 -29.036 -99.200 -91.000 HIS 5 0.900 -17.790 -27.420 -22.196 -99.200 -91.000 HIS 10 0.900 -19.617 -18.386 -16.797 -99.200 -91.000 TYR 16 0.840 -15.530 -23.775 -4.338 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ws7B1 PHE 1 HA 0.01 -0.01 0.21 -0.75 4.62 4.08 2ws7B1 PHE 1 HB2 0.01 0.08 0.08 -0.04 3.15 3.28 2ws7B1 PHE 1 HB3 0.02 -0.06 0.01 -0.04 3.06 2.99 2ws7B1 PHE 1 HD2 0.01 0.04 0.05 -0.04 7.28 7.35 2ws7B1 PHE 1 HE2 0.02 0.06 0.02 -0.04 7.38 7.43 2ws7B1 PHE 1 HZ 0.02 0.06 0.00 -0.04 7.32 7.36 2ws7B1 VAL 2 H -0.89 0.16 0.08 -0.55 8.24 7.03 2ws7B1 VAL 2 HA -0.09 0.23 0.87 -0.75 4.13 4.39 2ws7B1 VAL 2 HB -0.03 -0.08 0.18 -0.04 2.12 2.15 2ws7B1 VAL 2 HG13 -0.10 0.03 -0.03 -0.04 0.97 0.84 2ws7B1 VAL 2 HG23 -0.33 0.02 0.01 -0.04 0.95 0.61 2ws7B1 ASN 3 H -0.44 0.12 -0.16 -0.55 8.53 7.50 2ws7B1 ASN 3 HA -0.00 0.07 0.45 -0.75 4.76 4.53 2ws7B1 ASN 3 HB2 0.15 0.09 -0.07 -0.04 2.88 3.01 2ws7B1 ASN 3 HB3 0.07 -0.01 -0.02 -0.04 2.79 2.79 2ws7B1 ASN 3 HD21 0.09 0.04 -0.03 -0.04 7.03 7.09 2ws7B1 ASN 3 HD22 0.07 -0.01 -0.16 -0.04 7.74 7.60 2ws7B1 GLN 4 H 0.02 0.20 -0.21 -0.55 8.47 7.93 2ws7B1 GLN 4 HA 0.02 0.09 0.36 -0.75 4.36 4.08 2ws7B1 GLN 4 HB2 0.03 0.03 0.08 -0.04 2.15 2.25 2ws7B1 GLN 4 HB3 0.04 0.04 0.01 -0.04 2.02 2.07 2ws7B1 GLN 4 HG2 0.03 0.04 -0.02 -0.04 2.40 2.40 2ws7B1 GLN 4 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 2ws7B1 GLN 4 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 2ws7B1 GLN 4 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 2ws7B1 HIS 5 H 0.08 0.08 -0.13 -0.55 8.41 7.90 2ws7B1 HIS 5 HA -0.02 0.07 0.46 -0.75 4.63 4.38 2ws7B1 HIS 5 HB2 -0.04 -0.01 0.13 -0.04 3.26 3.30 2ws7B1 HIS 5 HB3 -0.08 0.08 0.21 -0.04 3.20 3.37 2ws7B1 HIS 5 HD2 -0.07 -0.01 -0.05 -0.04 6.97 6.79 2ws7B1 HIS 5 HE1 -0.03 0.02 -0.00 -0.04 7.75 7.69 2ws7B1 LEU 6 H -0.03 0.71 -0.02 -0.55 8.37 8.48 2ws7B1 LEU 6 HA -0.12 0.04 0.46 -0.75 4.35 3.97 2ws7B1 LEU 6 HB2 -0.03 0.06 0.10 -0.04 1.64 1.72 2ws7B1 LEU 6 HB3 0.03 -0.00 0.01 -0.04 1.64 1.64 2ws7B1 LEU 6 HG -0.13 0.17 -0.08 -0.04 1.64 1.57 2ws7B1 LEU 6 HD13 -0.19 -0.02 -0.08 -0.04 0.93 0.60 2ws7B1 LEU 6 HD23 -0.05 -0.00 -0.03 -0.04 0.89 0.77 2ws7B1 CYS 7 H 0.00 0.53 -0.07 -0.55 8.50 8.41 2ws7B1 CYS 7 HA 0.05 0.01 0.42 -0.75 4.58 4.30 2ws7B1 CYS 7 HB2 0.01 0.06 0.16 -0.04 2.97 3.15 2ws7B1 CYS 7 HB3 0.01 0.10 0.21 -0.04 2.97 3.25 2ws7B1 GLY 8 H -0.01 0.60 -0.17 -0.55 8.43 8.31 2ws7B1 GLY 8 HA2 0.00 -0.03 0.48 -0.51 4.01 3.95 2ws7B1 GLY 8 HA3 -0.03 0.10 0.32 -0.51 4.01 3.90 2ws7B1 SER 9 H -0.11 0.40 -0.29 -0.55 8.46 7.92 2ws7B1 SER 9 HA -0.12 0.01 0.47 -0.75 4.49 4.10 2ws7B1 SER 9 HB2 -0.18 -0.05 0.11 -0.04 3.95 3.79 2ws7B1 SER 9 HB3 -0.26 0.05 0.15 -0.04 3.93 3.83 2ws7B1 HIS 10 H 0.08 0.42 -0.14 -0.55 8.41 8.23 2ws7B1 HIS 10 HA -0.02 0.04 0.58 -0.75 4.63 4.48 2ws7B1 HIS 10 HB2 -0.02 0.23 0.22 -0.04 3.26 3.65 2ws7B1 HIS 10 HB3 -0.01 -0.05 0.01 -0.04 3.20 3.11 2ws7B1 HIS 10 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 2ws7B1 HIS 10 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 2ws7B1 LEU 11 H 0.07 0.54 0.02 -0.55 8.37 8.46 2ws7B1 LEU 11 HA 0.04 0.00 0.49 -0.75 4.35 4.13 2ws7B1 LEU 11 HB2 0.02 0.07 0.25 -0.04 1.64 1.94 2ws7B1 LEU 11 HB3 0.02 0.02 -0.01 -0.04 1.64 1.62 2ws7B1 LEU 11 HG 0.02 0.01 0.00 -0.04 1.64 1.64 2ws7B1 LEU 11 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 2ws7B1 LEU 11 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 2ws7B1 VAL 12 H -0.00 0.60 -0.12 -0.55 8.24 8.17 2ws7B1 VAL 12 HA 0.02 0.00 0.32 -0.75 4.13 3.72 2ws7B1 VAL 12 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 2ws7B1 VAL 12 HG13 -0.01 0.04 0.06 -0.04 0.97 1.01 2ws7B1 VAL 12 HG23 -0.05 0.04 0.09 -0.04 0.95 0.98 2ws7B1 GLU 13 H -0.00 0.31 -0.38 -0.55 8.60 7.98 2ws7B1 GLU 13 HA 0.06 0.02 0.49 -0.75 4.29 4.10 2ws7B1 GLU 13 HB2 -0.04 0.15 0.21 -0.04 2.09 2.37 2ws7B1 GLU 13 HB3 0.03 0.11 0.11 -0.04 1.99 2.20 2ws7B1 GLU 13 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 2ws7B1 GLU 13 HG3 0.05 -0.03 0.01 -0.04 2.34 2.33 2ws7B1 ALA 14 H 0.05 0.64 0.06 -0.55 8.40 8.60 2ws7B1 ALA 14 HA 0.05 0.01 0.65 -0.75 4.34 4.30 2ws7B1 ALA 14 HB3 0.04 0.01 0.14 -0.04 1.41 1.55 2ws7B1 LEU 15 H 0.05 0.90 -0.01 -0.55 8.37 8.76 2ws7B1 LEU 15 HA 0.02 -0.01 0.29 -0.75 4.35 3.89 2ws7B1 LEU 15 HB2 0.05 0.08 0.09 -0.04 1.64 1.82 2ws7B1 LEU 15 HB3 0.03 -0.05 -0.00 -0.04 1.64 1.58 2ws7B1 LEU 15 HG 0.03 0.11 0.00 -0.04 1.64 1.74 2ws7B1 LEU 15 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2ws7B1 LEU 15 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2ws7B1 TYR 16 H 0.16 0.58 -0.16 -0.55 8.29 8.31 2ws7B1 TYR 16 HA -0.00 -0.05 0.50 -0.75 4.56 4.25 2ws7B1 TYR 16 HB2 -0.01 -0.01 0.14 -0.04 3.06 3.14 2ws7B1 TYR 16 HB3 -0.01 0.08 0.22 -0.04 2.98 3.23 2ws7B1 TYR 16 HD2 -0.01 -0.01 0.01 -0.04 7.15 7.10 2ws7B1 TYR 16 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.76 2ws7B1 LEU 17 H 0.08 0.46 -0.10 -0.55 8.37 8.26 2ws7B1 LEU 17 HA -0.22 0.01 0.37 -0.75 4.35 3.76 2ws7B1 LEU 17 HB2 0.01 0.10 0.21 -0.04 1.64 1.92 2ws7B1 LEU 17 HB3 -0.02 -0.07 0.07 -0.04 1.64 1.58 2ws7B1 LEU 17 HG 0.11 0.22 0.16 -0.04 1.64 2.09 2ws7B1 LEU 17 HD13 0.04 -0.04 0.02 -0.04 0.93 0.91 2ws7B1 LEU 17 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 2ws7B1 VAL 18 H -0.02 0.52 -0.14 -0.55 8.24 8.05 2ws7B1 VAL 18 HA -0.04 0.06 0.66 -0.75 4.13 4.06 2ws7B1 VAL 18 HB -0.01 0.03 0.03 -0.04 2.12 2.13 2ws7B1 VAL 18 HG13 -0.01 -0.03 -0.01 -0.04 0.97 0.88 2ws7B1 VAL 18 HG23 -0.01 -0.02 -0.02 -0.04 0.95 0.86 2ws7B1 CYS 19 H -0.08 0.34 -0.47 -0.55 8.50 7.74 2ws7B1 CYS 19 HA -0.05 0.09 0.61 -0.75 4.58 4.47 2ws7B1 CYS 19 HB2 0.00 0.10 0.03 -0.04 2.97 3.06 2ws7B1 CYS 19 HB3 -0.01 -0.10 0.04 -0.04 2.97 2.86