============================================================================= 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 -0.690 -10.121 -4.059 -99.200 -91.000 HIS 11 0.900 1.533 1.128 -2.568 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ew4A20 ASN 1 HA -0.01 0.01 0.20 -0.75 4.76 4.20 2ew4A20 ASN 1 HB2 -0.02 -0.11 -0.04 -0.04 2.88 2.67 2ew4A20 ASN 1 HB3 -0.02 0.09 -0.15 -0.04 2.79 2.67 2ew4A20 ASN 1 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.98 2ew4A20 ASN 1 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 2ew4A20 GLY 2 H -0.02 0.17 -0.03 -0.55 8.43 8.00 2ew4A20 GLY 2 HA2 -0.02 -0.02 0.36 -0.51 4.01 3.82 2ew4A20 GLY 2 HA3 -0.02 0.13 0.49 -0.51 4.01 4.10 2ew4A20 VAL 3 H -0.03 0.70 -0.22 -0.55 8.24 8.13 2ew4A20 VAL 3 HA -0.08 0.13 0.46 -0.75 4.13 3.88 2ew4A20 VAL 3 HB -0.03 0.05 0.09 -0.04 2.12 2.20 2ew4A20 VAL 3 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.77 2ew4A20 VAL 3 HG23 -0.02 -0.02 -0.11 -0.04 0.95 0.76 2ew4A20 CYS 4 H -0.21 0.57 0.36 -0.55 8.50 8.67 2ew4A20 CYS 4 HA -0.07 0.16 0.84 -0.75 4.58 4.76 2ew4A20 CYS 4 HB2 -0.24 0.06 0.26 -0.04 2.97 3.02 2ew4A20 CYS 4 HB3 -0.09 -0.01 0.05 -0.04 2.97 2.87 2ew4A20 CYS 5 H -0.03 0.28 -0.04 -0.55 8.50 8.16 2ew4A20 CYS 5 HA 0.06 0.23 0.51 -0.75 4.58 4.62 2ew4A20 CYS 5 HB2 0.00 -0.01 0.02 -0.04 2.97 2.94 2ew4A20 CYS 5 HB3 0.01 0.05 0.13 -0.04 2.97 3.11 2ew4A20 GLY 6 H 0.14 0.45 0.15 -0.55 8.43 8.62 2ew4A20 GLY 6 HA2 0.07 0.15 0.51 -0.51 4.01 4.24 2ew4A20 GLY 6 HA3 0.13 -0.01 0.38 -0.51 4.01 4.00 2ew4A20 TYR 7 H 0.19 0.19 0.08 -0.55 8.29 8.20 2ew4A20 TYR 7 HA 0.02 0.14 0.49 -0.75 4.56 4.45 2ew4A20 TYR 7 HB2 0.01 0.01 0.12 -0.04 3.06 3.17 2ew4A20 TYR 7 HB3 0.01 0.01 0.20 -0.04 2.98 3.16 2ew4A20 TYR 7 HD2 0.00 0.00 0.03 -0.04 7.15 7.14 2ew4A20 TYR 7 HE2 0.00 0.00 -0.01 -0.04 6.85 6.80 2ew4A20 LYS 8 H -0.01 0.74 0.12 -0.55 8.42 8.71 2ew4A20 LYS 8 HA -0.07 0.05 0.19 -0.75 4.32 3.73 2ew4A20 LYS 8 HB2 -0.14 -0.02 0.13 -0.04 1.87 1.80 2ew4A20 LYS 8 HB3 -0.28 -0.03 -0.12 -0.04 1.79 1.32 2ew4A20 LYS 8 HG2 -0.53 0.48 0.00 -0.04 1.46 1.38 2ew4A20 LYS 8 HG3 -0.20 -0.05 0.06 -0.04 1.46 1.22 2ew4A20 LYS 8 HD2 -0.29 -0.01 -0.02 -0.04 1.69 1.32 2ew4A20 LYS 8 HD3 -0.21 -0.03 -0.01 -0.04 1.68 1.39 2ew4A20 LYS 8 HE2 -0.42 -0.03 -0.10 -0.04 2.99 2.41 2ew4A20 LYS 8 HE3 -1.66 0.03 -0.15 -0.04 2.99 1.18 2ew4A20 LEU 9 H 0.02 -0.00 -0.94 -0.55 8.37 6.91 2ew4A20 LEU 9 HA -0.00 0.22 0.88 -0.75 4.35 4.69 2ew4A20 LEU 9 HB2 -0.02 0.12 -0.15 -0.04 1.64 1.56 2ew4A20 LEU 9 HB3 0.05 -0.13 0.02 -0.04 1.64 1.54 2ew4A20 LEU 9 HG -0.09 0.01 -0.31 -0.04 1.64 1.21 2ew4A20 LEU 9 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.83 2ew4A20 LEU 9 HD23 -0.22 -0.01 -0.04 -0.04 0.89 0.58 2ew4A20 CYS 10 H 0.04 0.23 -0.06 -0.55 8.50 8.16 2ew4A20 CYS 10 HA 0.08 0.01 0.48 -0.75 4.58 4.39 2ew4A20 CYS 10 HB2 0.03 0.02 0.08 -0.04 2.97 3.06 2ew4A20 CYS 10 HB3 0.02 0.01 -0.06 -0.04 2.97 2.90 2ew4A20 HIS 11 H -0.02 0.27 -0.10 -0.55 8.41 8.02 2ew4A20 HIS 11 HA 0.00 0.13 0.27 -0.75 4.63 4.28 2ew4A20 HIS 11 HB2 0.00 0.00 0.06 -0.04 3.26 3.28 2ew4A20 HIS 11 HB3 0.00 0.14 -0.28 -0.04 3.20 3.02 2ew4A20 HIS 11 HD2 0.01 -0.00 -0.04 -0.04 6.97 6.89 2ew4A20 HIS 11 HE1 0.02 -0.11 0.10 -0.04 7.75 7.72 2ew4A20 CYS 13 H -0.08 0.72 0.19 -0.55 8.50 8.78 2ew4A20 CYS 13 HA -0.15 -0.01 -0.03 -0.75 4.58 3.64 2ew4A20 CYS 13 HB2 -0.04 -0.00 0.05 -0.04 2.97 2.94 2ew4A20 CYS 13 HB3 -0.04 -0.02 0.02 -0.04 2.97 2.88