============================================================================= 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 12.311 22.020 -8.122 -99.200 -91.000 HIS 12 0.900 20.598 22.867 -9.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA8 GLY 1 HA2 0.02 -0.01 0.17 -0.51 4.01 3.67 1m2cA8 GLY 1 HA3 0.02 -0.01 0.14 -0.51 4.01 3.64 1m2cA8 CYS 2 H 0.02 0.17 0.08 -0.55 8.50 8.23 1m2cA8 CYS 2 HA 0.05 0.16 0.35 -0.75 4.58 4.38 1m2cA8 CYS 2 HB2 0.04 0.06 0.02 -0.04 2.97 3.04 1m2cA8 CYS 2 HB3 0.04 -0.00 0.16 -0.04 2.97 3.12 1m2cA8 CYS 3 H 0.05 0.11 0.04 -0.55 8.50 8.15 1m2cA8 CYS 3 HA 0.07 0.04 0.52 -0.75 4.58 4.45 1m2cA8 CYS 3 HB2 -0.02 -0.05 0.07 -0.04 2.97 2.93 1m2cA8 CYS 3 HB3 -0.08 0.11 0.01 -0.04 2.97 2.97 1m2cA8 SER 4 H 0.05 -0.12 -0.78 -0.55 8.46 7.07 1m2cA8 SER 4 HA 0.08 0.11 0.57 -0.75 4.49 4.50 1m2cA8 SER 4 HB2 0.04 -0.04 0.01 -0.04 3.95 3.91 1m2cA8 SER 4 HB3 0.03 -0.07 -0.05 -0.04 3.93 3.80 1m2cA8 ASN 5 H 0.06 0.18 -0.25 -0.55 8.53 7.98 1m2cA8 ASN 5 HA 0.03 0.15 0.73 -0.75 4.76 4.92 1m2cA8 ASN 5 HB2 0.05 0.07 0.20 -0.04 2.88 3.16 1m2cA8 ASN 5 HB3 0.03 -0.19 0.04 -0.04 2.79 2.63 1m2cA8 ASN 5 HD21 0.02 -0.13 0.05 -0.04 7.03 6.93 1m2cA8 ASN 5 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 1m2cA8 PRO 6 HA -0.03 0.15 0.38 -0.51 4.44 4.44 1m2cA8 PRO 6 HB2 -0.03 0.03 0.04 -0.04 2.28 2.28 1m2cA8 PRO 6 HB3 -0.07 0.08 0.10 -0.04 2.02 2.09 1m2cA8 PRO 6 HG2 -0.01 -0.00 0.11 -0.04 2.03 2.09 1m2cA8 PRO 6 HG3 -0.02 0.08 0.09 -0.04 2.03 2.14 1m2cA8 PRO 6 HD2 0.01 0.08 0.22 -0.04 3.68 3.94 1m2cA8 PRO 6 HD3 0.00 0.26 0.18 -0.04 3.65 4.05 1m2cA8 VAL 7 H 0.02 0.16 -0.15 -0.55 8.24 7.72 1m2cA8 VAL 7 HA 0.00 0.13 0.25 -0.75 4.13 3.76 1m2cA8 VAL 7 HB 0.01 -0.01 0.09 -0.04 2.12 2.17 1m2cA8 VAL 7 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.85 1m2cA8 VAL 7 HG23 -0.00 0.02 -0.01 -0.04 0.95 0.91 1m2cA8 CYS 8 H 0.03 0.10 -0.09 -0.55 8.50 7.99 1m2cA8 CYS 8 HA 0.06 0.36 0.20 -0.75 4.58 4.45 1m2cA8 CYS 8 HB2 -0.02 0.02 0.13 -0.04 2.97 3.06 1m2cA8 CYS 8 HB3 0.03 0.00 0.08 -0.04 2.97 3.05 1m2cA8 HIS 9 H 0.15 0.57 -0.11 -0.55 8.41 8.47 1m2cA8 HIS 9 HA 0.13 0.00 0.43 -0.75 4.63 4.44 1m2cA8 HIS 9 HB2 0.03 0.34 0.17 -0.04 3.26 3.78 1m2cA8 HIS 9 HB3 0.02 0.10 0.16 -0.04 3.20 3.44 1m2cA8 HIS 9 HD2 0.03 -0.06 -0.43 -0.04 6.97 6.46 1m2cA8 HIS 9 HE1 0.02 0.10 0.00 -0.04 7.75 7.83 1m2cA8 LEU 10 H 0.12 0.15 -0.54 -0.55 8.37 7.55 1m2cA8 LEU 10 HA 0.07 -0.03 0.51 -0.75 4.35 4.15 1m2cA8 LEU 10 HB2 0.02 0.07 0.10 -0.04 1.64 1.79 1m2cA8 LEU 10 HB3 0.02 -0.06 0.12 -0.04 1.64 1.68 1m2cA8 LEU 10 HG 0.06 0.10 0.03 -0.04 1.64 1.78 1m2cA8 LEU 10 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 1m2cA8 LEU 10 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 1m2cA8 GLU 11 H -0.12 0.31 -0.30 -0.55 8.60 7.95 1m2cA8 GLU 11 HA -0.12 0.04 0.64 -0.75 4.29 4.09 1m2cA8 GLU 11 HB2 -0.23 0.09 0.31 -0.04 2.09 2.23 1m2cA8 GLU 11 HB3 -0.46 -0.02 0.00 -0.04 1.99 1.47 1m2cA8 GLU 11 HG2 -0.08 0.07 0.06 -0.04 2.34 2.36 1m2cA8 GLU 11 HG3 -0.08 -0.08 0.03 -0.04 2.34 2.17 1m2cA8 HIS 12 H -0.37 0.32 -0.58 -0.55 8.41 7.24 1m2cA8 HIS 12 HA -0.00 0.11 0.50 -0.75 4.63 4.49 1m2cA8 HIS 12 HB2 -0.01 -0.06 0.11 -0.04 3.26 3.25 1m2cA8 HIS 12 HB3 -0.01 0.16 -0.08 -0.04 3.20 3.23 1m2cA8 HIS 12 HD2 -0.05 0.13 0.04 -0.04 6.97 7.06 1m2cA8 HIS 12 HE1 -0.01 -0.05 -0.08 -0.04 7.75 7.57 1m2cA8 SER 13 H 0.01 0.28 -0.15 -0.55 8.46 8.05 1m2cA8 SER 13 HA 0.08 0.31 0.28 -0.75 4.49 4.41 1m2cA8 SER 13 HB2 0.05 0.12 0.13 -0.04 3.95 4.20 1m2cA8 SER 13 HB3 0.04 -0.02 0.12 -0.04 3.93 4.03 1m2cA8 ASN 14 H 0.04 0.13 -0.05 -0.55 8.53 8.10 1m2cA8 ASN 14 HA 0.02 0.08 0.54 -0.75 4.76 4.65 1m2cA8 ASN 14 HB2 0.03 -0.00 -0.02 -0.04 2.88 2.84 1m2cA8 ASN 14 HB3 0.02 0.03 0.01 -0.04 2.79 2.81 1m2cA8 ASN 14 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 1m2cA8 ASN 14 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 1m2cA8 LEU 15 H 0.05 0.11 -0.58 -0.55 8.37 7.41 1m2cA8 LEU 15 HA -0.02 0.10 0.57 -0.75 4.35 4.25 1m2cA8 LEU 15 HB2 0.06 0.11 0.07 -0.04 1.64 1.85 1m2cA8 LEU 15 HB3 -0.08 -0.02 0.11 -0.04 1.64 1.61 1m2cA8 LEU 15 HG 0.01 0.00 -0.21 -0.04 1.64 1.40 1m2cA8 LEU 15 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.87 1m2cA8 LEU 15 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 1m2cA8 CYS 16 H -0.02 0.23 -0.19 -0.55 8.50 7.97 1m2cA8 CYS 16 HA -0.15 0.11 0.50 -0.75 4.58 4.28 1m2cA8 CYS 16 HB2 -0.29 0.21 0.08 -0.04 2.97 2.93 1m2cA8 CYS 16 HB3 -0.76 -0.03 0.10 -0.04 2.97 2.24