============================================================================= 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. HIS 9 0.900 12.778 21.920 -7.477 -99.200 -91.000 HIS 12 0.900 22.254 22.990 -8.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA9 GLY 1 HA2 0.00 -0.00 0.13 -0.51 4.01 3.63 1m2cA9 GLY 1 HA3 0.00 -0.00 0.16 -0.51 4.01 3.66 1m2cA9 CYS 2 H 0.00 0.16 0.06 -0.55 8.50 8.17 1m2cA9 CYS 2 HA 0.03 0.11 0.46 -0.75 4.58 4.43 1m2cA9 CYS 2 HB2 0.01 0.03 0.02 -0.04 2.97 2.99 1m2cA9 CYS 2 HB3 0.00 0.03 0.09 -0.04 2.97 3.05 1m2cA9 CYS 3 H -0.01 0.12 -0.03 -0.55 8.50 8.03 1m2cA9 CYS 3 HA -0.15 0.03 0.46 -0.75 4.58 4.16 1m2cA9 CYS 3 HB2 -0.03 -0.04 -0.02 -0.04 2.97 2.84 1m2cA9 CYS 3 HB3 -0.09 0.14 0.02 -0.04 2.97 3.00 1m2cA9 SER 4 H 0.05 0.08 -0.89 -0.55 8.46 7.15 1m2cA9 SER 4 HA 0.08 0.07 0.57 -0.75 4.49 4.46 1m2cA9 SER 4 HB2 0.03 0.22 0.05 -0.04 3.95 4.22 1m2cA9 SER 4 HB3 0.03 -0.09 0.10 -0.04 3.93 3.93 1m2cA9 ASN 5 H 0.09 0.35 -0.24 -0.55 8.53 8.19 1m2cA9 ASN 5 HA 0.03 0.11 0.61 -0.75 4.76 4.76 1m2cA9 ASN 5 HB2 0.06 0.19 0.16 -0.04 2.88 3.25 1m2cA9 ASN 5 HB3 0.06 -0.32 -0.06 -0.04 2.79 2.43 1m2cA9 ASN 5 HD21 0.03 -0.20 0.07 -0.04 7.03 6.89 1m2cA9 ASN 5 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 1m2cA9 PRO 6 HA -0.09 0.18 0.56 -0.51 4.44 4.58 1m2cA9 PRO 6 HB2 -0.02 0.04 0.06 -0.04 2.28 2.31 1m2cA9 PRO 6 HB3 -0.03 0.10 0.12 -0.04 2.02 2.16 1m2cA9 PRO 6 HG2 0.00 -0.17 0.18 -0.04 2.03 2.01 1m2cA9 PRO 6 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 1m2cA9 PRO 6 HD2 0.01 0.09 0.25 -0.04 3.68 3.99 1m2cA9 PRO 6 HD3 -0.00 0.22 0.17 -0.04 3.65 3.99 1m2cA9 VAL 7 H 0.02 0.18 0.03 -0.55 8.24 7.91 1m2cA9 VAL 7 HA 0.02 0.16 0.18 -0.75 4.13 3.73 1m2cA9 VAL 7 HB 0.02 -0.01 0.16 -0.04 2.12 2.24 1m2cA9 VAL 7 HG13 0.01 0.02 -0.07 -0.04 0.97 0.89 1m2cA9 VAL 7 HG23 0.00 0.02 -0.00 -0.04 0.95 0.93 1m2cA9 CYS 8 H 0.05 0.12 0.05 -0.55 8.50 8.18 1m2cA9 CYS 8 HA 0.06 0.12 0.64 -0.75 4.58 4.64 1m2cA9 CYS 8 HB2 0.10 0.04 0.07 -0.04 2.97 3.14 1m2cA9 CYS 8 HB3 0.06 -0.01 0.09 -0.04 2.97 3.07 1m2cA9 HIS 9 H 0.15 0.05 -0.57 -0.55 8.41 7.49 1m2cA9 HIS 9 HA 0.06 0.02 0.35 -0.75 4.63 4.30 1m2cA9 HIS 9 HB2 0.02 0.10 0.09 -0.04 3.26 3.43 1m2cA9 HIS 9 HB3 0.01 0.11 -0.18 -0.04 3.20 3.09 1m2cA9 HIS 9 HD2 0.00 -0.10 -0.67 -0.04 6.97 6.15 1m2cA9 HIS 9 HE1 0.01 0.16 0.04 -0.04 7.75 7.91 1m2cA9 LEU 10 H 0.13 0.20 -0.51 -0.55 8.37 7.64 1m2cA9 LEU 10 HA 0.14 0.04 0.43 -0.75 4.35 4.21 1m2cA9 LEU 10 HB2 0.03 0.07 0.20 -0.04 1.64 1.90 1m2cA9 LEU 10 HB3 0.03 -0.04 0.07 -0.04 1.64 1.65 1m2cA9 LEU 10 HG 0.05 0.19 0.05 -0.04 1.64 1.89 1m2cA9 LEU 10 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.82 1m2cA9 LEU 10 HD23 0.07 -0.02 0.00 -0.04 0.89 0.90 1m2cA9 GLU 11 H -0.05 0.33 0.06 -0.55 8.60 8.40 1m2cA9 GLU 11 HA -0.20 0.03 0.50 -0.75 4.29 3.86 1m2cA9 GLU 11 HB2 -0.08 0.06 0.10 -0.04 2.09 2.13 1m2cA9 GLU 11 HB3 -0.37 0.13 -0.12 -0.04 1.99 1.59 1m2cA9 GLU 11 HG2 -0.08 -0.02 0.06 -0.04 2.34 2.26 1m2cA9 GLU 11 HG3 -0.03 -0.03 -0.00 -0.04 2.34 2.23 1m2cA9 HIS 12 H -0.16 0.20 -1.05 -0.55 8.41 6.86 1m2cA9 HIS 12 HA -0.02 0.12 0.56 -0.75 4.63 4.54 1m2cA9 HIS 12 HB2 -0.05 0.09 0.06 -0.04 3.26 3.32 1m2cA9 HIS 12 HB3 -0.04 -0.07 0.13 -0.04 3.20 3.18 1m2cA9 HIS 12 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.94 1m2cA9 HIS 12 HE1 0.00 -0.05 -0.10 -0.04 7.75 7.56 1m2cA9 SER 13 H -0.05 0.41 -0.10 -0.55 8.46 8.18 1m2cA9 SER 13 HA -0.07 0.25 0.19 -0.75 4.49 4.11 1m2cA9 SER 13 HB2 0.04 0.20 0.24 -0.04 3.95 4.39 1m2cA9 SER 13 HB3 0.02 -0.03 0.14 -0.04 3.93 4.02 1m2cA9 ASN 14 H -0.00 0.14 -0.05 -0.55 8.53 8.07 1m2cA9 ASN 14 HA -0.00 0.10 0.61 -0.75 4.76 4.72 1m2cA9 ASN 14 HB2 0.00 -0.01 0.11 -0.04 2.88 2.93 1m2cA9 ASN 14 HB3 0.01 0.01 -0.00 -0.04 2.79 2.77 1m2cA9 ASN 14 HD21 0.00 0.03 -0.15 -0.04 7.03 6.88 1m2cA9 ASN 14 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 1m2cA9 LEU 15 H -0.00 0.20 -0.53 -0.55 8.37 7.49 1m2cA9 LEU 15 HA -0.02 0.13 0.76 -0.75 4.35 4.47 1m2cA9 LEU 15 HB2 0.04 0.10 0.09 -0.04 1.64 1.83 1m2cA9 LEU 15 HB3 -0.01 -0.04 0.16 -0.04 1.64 1.70 1m2cA9 LEU 15 HG 0.04 -0.08 -0.08 -0.04 1.64 1.47 1m2cA9 LEU 15 HD13 0.01 -0.01 0.01 -0.04 0.93 0.91 1m2cA9 LEU 15 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.83 1m2cA9 CYS 16 H -0.12 0.22 -0.17 -0.55 8.50 7.88 1m2cA9 CYS 16 HA -0.18 0.07 0.53 -0.75 4.58 4.24 1m2cA9 CYS 16 HB2 -0.43 0.08 0.07 -0.04 2.97 2.65 1m2cA9 CYS 16 HB3 -1.41 -0.01 0.06 -0.04 2.97 1.56