============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 7 0.840 -0.457 -10.574 -4.290 -99.200 -91.000 HIS 11 0.900 1.711 1.441 -2.756 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A19 ASN 1 HA 0.00 -0.01 0.21 -0.75 4.76 4.21 2ew4A19 ASN 1 HB2 0.01 0.02 0.06 -0.04 2.88 2.93 2ew4A19 ASN 1 HB3 0.01 -0.07 0.11 -0.04 2.79 2.80 2ew4A19 ASN 1 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 2ew4A19 ASN 1 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.69 2ew4A19 GLY 2 H 0.01 0.19 -0.06 -0.55 8.43 8.02 2ew4A19 GLY 2 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 2ew4A19 GLY 2 HA3 0.00 0.07 0.37 -0.51 4.01 3.94 2ew4A19 VAL 3 H 0.01 0.16 0.07 -0.55 8.24 7.93 2ew4A19 VAL 3 HA 0.03 0.20 0.57 -0.75 4.13 4.17 2ew4A19 VAL 3 HB 0.02 -0.01 0.06 -0.04 2.12 2.16 2ew4A19 VAL 3 HG13 0.05 0.02 -0.14 -0.04 0.97 0.86 2ew4A19 VAL 3 HG23 0.02 0.02 -0.14 -0.04 0.95 0.80 2ew4A19 CYS 4 H 0.09 0.90 0.55 -0.55 8.50 9.49 2ew4A19 CYS 4 HA 0.05 0.14 1.01 -0.75 4.58 5.02 2ew4A19 CYS 4 HB2 0.08 0.05 0.15 -0.04 2.97 3.21 2ew4A19 CYS 4 HB3 0.08 0.03 -0.03 -0.04 2.97 3.01 2ew4A19 CYS 5 H 0.04 0.19 0.14 -0.55 8.50 8.33 2ew4A19 CYS 5 HA 0.01 0.17 0.84 -0.75 4.58 4.85 2ew4A19 CYS 5 HB2 0.01 0.04 0.12 -0.04 2.97 3.10 2ew4A19 CYS 5 HB3 -0.01 -0.04 -0.15 -0.04 2.97 2.73 2ew4A19 GLY 6 H -0.08 0.77 0.17 -0.55 8.43 8.75 2ew4A19 GLY 6 HA2 0.04 0.19 0.65 -0.51 4.01 4.39 2ew4A19 GLY 6 HA3 -0.00 0.01 0.40 -0.51 4.01 3.91 2ew4A19 TYR 7 H 0.10 0.19 0.08 -0.55 8.29 8.11 2ew4A19 TYR 7 HA -0.02 0.14 0.51 -0.75 4.56 4.44 2ew4A19 TYR 7 HB2 -0.02 0.01 0.12 -0.04 3.06 3.13 2ew4A19 TYR 7 HB3 -0.03 0.01 0.19 -0.04 2.98 3.11 2ew4A19 TYR 7 HD2 -0.01 0.00 0.03 -0.04 7.15 7.13 2ew4A19 TYR 7 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.79 2ew4A19 LYS 8 H -0.04 0.72 -0.01 -0.55 8.42 8.53 2ew4A19 LYS 8 HA -0.10 0.03 0.21 -0.75 4.32 3.71 2ew4A19 LYS 8 HB2 -0.33 -0.04 -0.19 -0.04 1.87 1.27 2ew4A19 LYS 8 HB3 -0.34 0.20 0.22 -0.04 1.79 1.83 2ew4A19 LYS 8 HG2 -0.12 -0.02 0.17 -0.04 1.46 1.45 2ew4A19 LYS 8 HG3 -0.11 -0.02 0.05 -0.04 1.46 1.34 2ew4A19 LYS 8 HD2 -0.18 0.02 0.05 -0.04 1.69 1.54 2ew4A19 LYS 8 HD3 -0.11 -0.02 0.03 -0.04 1.68 1.54 2ew4A19 LYS 8 HE2 -0.13 -0.01 -0.01 -0.04 2.99 2.80 2ew4A19 LYS 8 HE3 -0.34 0.02 -0.05 -0.04 2.99 2.57 2ew4A19 LEU 9 H -0.08 0.03 -0.58 -0.55 8.37 7.20 2ew4A19 LEU 9 HA -0.09 0.18 0.77 -0.75 4.35 4.46 2ew4A19 LEU 9 HB2 -0.14 -0.14 -0.05 -0.04 1.64 1.26 2ew4A19 LEU 9 HB3 -0.17 0.06 -0.07 -0.04 1.64 1.42 2ew4A19 LEU 9 HG -0.10 0.15 -0.58 -0.04 1.64 1.07 2ew4A19 LEU 9 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.78 2ew4A19 LEU 9 HD23 -0.07 0.04 0.03 -0.04 0.89 0.86 2ew4A19 CYS 10 H -0.05 0.20 0.04 -0.55 8.50 8.14 2ew4A19 CYS 10 HA 0.00 0.14 0.71 -0.75 4.58 4.68 2ew4A19 CYS 10 HB2 0.00 0.02 0.05 -0.04 2.97 3.00 2ew4A19 CYS 10 HB3 0.03 0.02 -0.10 -0.04 2.97 2.87 2ew4A19 HIS 11 H 0.21 0.59 0.17 -0.55 8.41 8.84 2ew4A19 HIS 11 HA 0.00 0.11 0.35 -0.75 4.63 4.34 2ew4A19 HIS 11 HB2 0.00 0.00 0.10 -0.04 3.26 3.33 2ew4A19 HIS 11 HB3 0.00 0.13 -0.18 -0.04 3.20 3.10 2ew4A19 HIS 11 HD2 0.01 -0.01 -0.04 -0.04 6.97 6.89 2ew4A19 HIS 11 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.63 2ew4A19 CYS 13 H -0.04 0.71 0.19 -0.55 8.50 8.81 2ew4A19 CYS 13 HA -0.07 -0.03 -0.11 -0.75 4.58 3.60 2ew4A19 CYS 13 HB2 -0.02 0.02 0.01 -0.04 2.97 2.93 2ew4A19 CYS 13 HB3 -0.01 -0.03 -0.02 -0.04 2.97 2.87