============================================================================= 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. PHE 2 1.000 -7.417 11.449 5.869 -99.200 -91.000 HIS 6 0.900 -11.281 1.067 1.592 -99.200 -91.000 PHE 7 1.000 -3.502 -1.620 2.313 -99.200 -91.000 TYR 14 0.840 -2.244 -11.565 3.531 -99.200 -91.000 TYR 16 0.840 8.488 -8.927 9.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ys5B1 LEU 1 HA 0.06 -0.04 0.15 -0.75 4.35 3.77 2ys5B1 LEU 1 HB2 0.03 -0.01 -0.13 -0.04 1.64 1.49 2ys5B1 LEU 1 HB3 0.06 -0.04 0.03 -0.04 1.64 1.65 2ys5B1 LEU 1 HG 0.02 -0.00 0.02 -0.04 1.64 1.64 2ys5B1 LEU 1 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2ys5B1 LEU 1 HD23 0.03 -0.00 0.02 -0.04 0.89 0.89 2ys5B1 PHE 2 H 0.17 0.11 0.06 -0.55 8.34 8.13 2ys5B1 PHE 2 HA 0.00 0.15 0.92 -0.75 4.62 4.94 2ys5B1 PHE 2 HB2 -0.00 -0.00 0.01 -0.04 3.15 3.12 2ys5B1 PHE 2 HB3 -0.00 -0.04 0.13 -0.04 3.06 3.10 2ys5B1 PHE 2 HD2 -0.00 -0.07 -0.24 -0.04 7.28 6.92 2ys5B1 PHE 2 HE2 -0.00 -0.08 0.03 -0.04 7.38 7.29 2ys5B1 PHE 2 HZ 0.00 -0.07 0.01 -0.04 7.32 7.22 2ys5B1 ARG 3 H -0.39 0.15 0.13 -0.55 8.46 7.80 2ys5B1 ARG 3 HA -0.02 0.04 0.43 -0.75 4.34 4.03 2ys5B1 ARG 3 HB2 -0.08 0.03 0.08 -0.04 1.90 1.89 2ys5B1 ARG 3 HB3 -0.14 0.02 0.10 -0.04 1.80 1.74 2ys5B1 ARG 3 HG2 -0.30 -0.01 -0.28 -0.04 1.67 1.04 2ys5B1 ARG 3 HG3 -0.15 0.01 -0.07 -0.04 1.67 1.43 2ys5B1 ARG 3 HD2 -0.57 -0.06 0.13 -0.04 3.22 2.68 2ys5B1 ARG 3 HD3 -0.34 -0.01 0.01 -0.04 3.22 2.84 2ys5B1 LEU 4 H 0.04 0.12 0.17 -0.55 8.37 8.16 2ys5B1 LEU 4 HA 0.18 0.21 0.91 -0.75 4.35 4.89 2ys5B1 LEU 4 HB2 0.09 -0.02 0.03 -0.04 1.64 1.70 2ys5B1 LEU 4 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 2ys5B1 LEU 4 HG 0.22 0.12 -0.19 -0.04 1.64 1.75 2ys5B1 LEU 4 HD13 0.02 0.00 0.01 -0.04 0.93 0.91 2ys5B1 LEU 4 HD23 0.08 -0.01 0.07 -0.04 0.89 0.99 2ys5B1 ARG 5 H 0.07 0.11 0.16 -0.55 8.46 8.24 2ys5B1 ARG 5 HA 0.06 0.20 0.82 -0.75 4.34 4.67 2ys5B1 ARG 5 HB2 0.12 -0.03 0.14 -0.04 1.90 2.09 2ys5B1 ARG 5 HB3 0.11 0.02 -0.00 -0.04 1.80 1.88 2ys5B1 ARG 5 HG2 0.04 0.04 -0.05 -0.04 1.67 1.67 2ys5B1 ARG 5 HG3 0.07 -0.01 -0.09 -0.04 1.67 1.61 2ys5B1 ARG 5 HD2 0.06 -0.00 -0.01 -0.04 3.22 3.23 2ys5B1 ARG 5 HD3 0.05 0.01 -0.02 -0.04 3.22 3.21 2ys5B1 HIS 6 H 0.00 0.08 0.16 -0.55 8.41 8.11 2ys5B1 HIS 6 HA 0.10 0.20 0.80 -0.75 4.63 4.97 2ys5B1 HIS 6 HB2 0.08 0.02 0.05 -0.04 3.26 3.37 2ys5B1 HIS 6 HB3 0.06 0.00 -0.17 -0.04 3.20 3.04 2ys5B1 HIS 6 HD2 0.04 -0.03 -0.04 -0.04 6.97 6.90 2ys5B1 HIS 6 HE1 0.01 0.05 -0.19 -0.04 7.75 7.57 2ys5B1 PHE 7 H 0.34 0.16 0.09 -0.55 8.34 8.37 2ys5B1 PHE 7 HA -0.04 0.15 0.49 -0.75 4.62 4.47 2ys5B1 PHE 7 HB2 0.07 0.06 0.14 -0.04 3.15 3.38 2ys5B1 PHE 7 HB3 0.09 -0.05 0.15 -0.04 3.06 3.20 2ys5B1 PHE 7 HD2 0.02 -0.05 -0.01 -0.04 7.28 7.20 2ys5B1 PHE 7 HE2 0.01 0.04 -0.07 -0.04 7.38 7.32 2ys5B1 PHE 7 HZ 0.02 0.04 -0.04 -0.04 7.32 7.30 2ys5B1 PRO 8 HA -0.05 0.11 0.34 -0.51 4.44 4.32 2ys5B1 PRO 8 HB2 -0.16 0.03 0.10 -0.04 2.28 2.21 2ys5B1 PRO 8 HB3 -0.20 0.03 0.13 -0.04 2.02 1.94 2ys5B1 PRO 8 HG2 -0.35 0.01 -0.00 -0.04 2.03 1.65 2ys5B1 PRO 8 HG3 -0.18 0.05 0.08 -0.04 2.03 1.94 2ys5B1 PRO 8 HD2 -0.40 0.00 0.23 -0.04 3.68 3.47 2ys5B1 PRO 8 HD3 -0.20 0.37 0.35 -0.04 3.65 4.12 2ys5B1 CYS 9 H -0.52 -0.11 -0.90 -0.55 8.50 6.43 2ys5B1 CYS 9 HA -0.15 0.24 0.81 -0.75 4.58 4.72 2ys5B1 CYS 9 HB2 -0.49 0.05 -0.04 -0.04 2.97 2.46 2ys5B1 CYS 9 HB3 -0.76 -0.12 0.03 -0.04 2.97 2.07 2ys5B1 GLY 10 H 0.29 0.05 -0.06 -0.55 8.43 8.16 2ys5B1 GLY 10 HA2 0.20 0.01 0.36 -0.51 4.01 4.08 2ys5B1 GLY 10 HA3 0.09 0.26 0.74 -0.51 4.01 4.59 2ys5B1 ASN 11 H 0.05 0.22 -0.58 -0.55 8.53 7.67 2ys5B1 ASN 11 HA 0.01 0.18 0.76 -0.75 4.76 4.95 2ys5B1 ASN 11 HB2 0.01 -0.00 0.12 -0.04 2.88 2.96 2ys5B1 ASN 11 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 2ys5B1 ASN 11 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 2ys5B1 ASN 11 HD22 0.01 0.01 -0.05 -0.04 7.74 7.66 2ys5B1 VAL 12 H -0.04 0.34 0.08 -0.55 8.24 8.07 2ys5B1 VAL 12 HA 0.03 0.18 0.89 -0.75 4.13 4.46 2ys5B1 VAL 12 HB 0.17 -0.03 -0.12 -0.04 2.12 2.09 2ys5B1 VAL 12 HG13 -0.04 0.01 0.03 -0.04 0.97 0.93 2ys5B1 VAL 12 HG23 0.01 -0.03 -0.15 -0.04 0.95 0.74 2ys5B1 ASN 13 H -0.05 0.17 0.03 -0.55 8.53 8.14 2ys5B1 ASN 13 HA -0.24 0.17 0.78 -0.75 4.76 4.73 2ys5B1 ASN 13 HB2 -0.04 0.09 0.08 -0.04 2.88 2.97 2ys5B1 ASN 13 HB3 -0.06 0.01 0.01 -0.04 2.79 2.72 2ys5B1 ASN 13 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 2ys5B1 ASN 13 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2ys5B1 TYR 14 H -0.75 0.27 -0.06 -0.55 8.29 7.21 2ys5B1 TYR 14 HA 0.02 -0.12 0.28 -0.75 4.56 3.98 2ys5B1 TYR 14 HB2 0.01 0.04 -0.00 -0.04 3.06 3.06 2ys5B1 TYR 14 HB3 0.01 0.06 0.01 -0.04 2.98 3.02 2ys5B1 TYR 14 HD2 -0.00 -0.04 0.00 -0.04 7.15 7.07 2ys5B1 TYR 14 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.80 2ys5B1 GLY 15 H 0.17 -0.09 0.14 -0.55 8.43 8.10 2ys5B1 GLY 15 HA2 0.03 0.28 0.95 -0.51 4.01 4.76 2ys5B1 GLY 15 HA3 0.08 -0.00 0.35 -0.51 4.01 3.92 2ys5B1 TYR 16 H 0.30 0.04 0.16 -0.55 8.29 8.24 2ys5B1 TYR 16 HA 0.01 0.16 0.52 -0.75 4.56 4.51 2ys5B1 TYR 16 HB2 0.01 -0.06 0.15 -0.04 3.06 3.12 2ys5B1 TYR 16 HB3 0.00 0.04 0.00 -0.04 2.98 2.98 2ys5B1 TYR 16 HD2 0.01 -0.03 0.04 -0.04 7.15 7.13 2ys5B1 TYR 16 HE2 0.01 0.01 0.00 -0.04 6.85 6.83 2ys5B1 GLN 17 H 0.14 -0.08 -0.06 -0.55 8.47 7.93 2ys5B1 GLN 17 HA 0.03 0.06 0.43 -0.75 4.36 4.13 2ys5B1 GLN 17 HB2 0.01 -0.14 0.12 -0.04 2.15 2.11 2ys5B1 GLN 17 HB3 -0.11 0.12 -0.01 -0.04 2.02 1.98 2ys5B1 GLN 17 HG2 0.02 -0.06 0.02 -0.04 2.40 2.34 2ys5B1 GLN 17 HG3 -0.04 -0.01 0.03 -0.04 2.39 2.33 2ys5B1 GLN 17 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.86 2ys5B1 GLN 17 HE22 -0.02 0.03 -0.00 -0.04 7.69 7.65 2ys5B1 GLN 18 H 0.01 0.18 0.28 -0.55 8.47 8.40 2ys5B1 GLN 18 HA 0.01 0.07 0.32 -0.75 4.36 4.00 2ys5B1 GLN 18 HB2 0.00 0.09 0.12 -0.04 2.15 2.32 2ys5B1 GLN 18 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 2ys5B1 GLN 18 HG2 -0.00 0.01 -0.03 -0.04 2.40 2.34 2ys5B1 GLN 18 HG3 -0.00 -0.10 -0.17 -0.04 2.39 2.07 2ys5B1 GLN 18 HE21 -0.01 0.01 0.02 -0.04 6.97 6.96 2ys5B1 GLN 18 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 2ys5B1 GLN 19 H 0.01 0.14 0.05 -0.55 8.47 8.12 2ys5B1 GLN 19 HA -0.05 0.19 0.42 -0.75 4.36 4.16 2ys5B1 GLN 19 HB2 0.02 -0.00 0.10 -0.04 2.15 2.22 2ys5B1 GLN 19 HB3 0.01 0.01 0.07 -0.04 2.02 2.06 2ys5B1 GLN 19 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.34 2ys5B1 GLN 19 HG3 0.06 0.06 -0.05 -0.04 2.39 2.42 2ys5B1 GLN 19 HE21 0.26 -0.00 0.00 -0.04 6.97 7.19 2ys5B1 GLN 19 HE22 0.15 -0.01 0.01 -0.04 7.69 7.80