============================================================================= 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 12.247 21.735 -7.191 -99.200 -91.000 HIS 12 0.900 22.801 23.976 -8.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA5 GLY 1 HA2 0.02 -0.08 0.07 -0.51 4.01 3.52 1m2cA5 GLY 1 HA3 0.01 -0.01 0.08 -0.51 4.01 3.58 1m2cA5 CYS 2 H -0.01 0.14 0.04 -0.55 8.50 8.12 1m2cA5 CYS 2 HA 0.02 0.05 0.29 -0.75 4.58 4.19 1m2cA5 CYS 2 HB2 0.01 0.04 0.03 -0.04 2.97 3.01 1m2cA5 CYS 2 HB3 -0.01 0.06 0.12 -0.04 2.97 3.10 1m2cA5 CYS 3 H -0.03 0.16 0.00 -0.55 8.50 8.09 1m2cA5 CYS 3 HA -0.16 0.05 0.44 -0.75 4.58 4.15 1m2cA5 CYS 3 HB2 -0.05 -0.04 0.02 -0.04 2.97 2.86 1m2cA5 CYS 3 HB3 -0.13 0.10 -0.04 -0.04 2.97 2.85 1m2cA5 SER 4 H 0.01 0.02 -0.47 -0.55 8.46 7.48 1m2cA5 SER 4 HA 0.06 0.11 0.46 -0.75 4.49 4.36 1m2cA5 SER 4 HB2 0.02 -0.00 0.07 -0.04 3.95 4.00 1m2cA5 SER 4 HB3 0.01 -0.03 -0.02 -0.04 3.93 3.85 1m2cA5 ASN 5 H 0.05 0.31 -0.45 -0.55 8.53 7.90 1m2cA5 ASN 5 HA 0.04 0.18 0.65 -0.75 4.76 4.87 1m2cA5 ASN 5 HB2 0.05 0.03 0.17 -0.04 2.88 3.09 1m2cA5 ASN 5 HB3 0.04 -0.17 0.05 -0.04 2.79 2.66 1m2cA5 ASN 5 HD21 0.03 -0.14 0.06 -0.04 7.03 6.93 1m2cA5 ASN 5 HD22 0.02 0.05 0.04 -0.04 7.74 7.81 1m2cA5 PRO 6 HA -0.02 0.17 0.37 -0.51 4.44 4.46 1m2cA5 PRO 6 HB2 -0.04 0.02 0.03 -0.04 2.28 2.25 1m2cA5 PRO 6 HB3 -0.04 0.07 0.10 -0.04 2.02 2.10 1m2cA5 PRO 6 HG2 0.00 -0.01 0.09 -0.04 2.03 2.06 1m2cA5 PRO 6 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1m2cA5 PRO 6 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 1m2cA5 PRO 6 HD3 0.02 0.24 0.10 -0.04 3.65 3.98 1m2cA5 VAL 7 H 0.03 0.08 -0.33 -0.55 8.24 7.47 1m2cA5 VAL 7 HA 0.02 0.13 0.48 -0.75 4.13 4.01 1m2cA5 VAL 7 HB 0.03 -0.04 0.11 -0.04 2.12 2.17 1m2cA5 VAL 7 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 1m2cA5 VAL 7 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 1m2cA5 CYS 8 H 0.05 0.10 0.00 -0.55 8.50 8.11 1m2cA5 CYS 8 HA 0.07 0.06 0.47 -0.75 4.58 4.43 1m2cA5 CYS 8 HB2 0.05 -0.00 0.09 -0.04 2.97 3.06 1m2cA5 CYS 8 HB3 0.05 0.11 0.13 -0.04 2.97 3.22 1m2cA5 HIS 9 H 0.15 0.31 -0.45 -0.55 8.41 7.87 1m2cA5 HIS 9 HA 0.04 -0.00 0.36 -0.75 4.63 4.27 1m2cA5 HIS 9 HB2 0.02 0.40 0.11 -0.04 3.26 3.75 1m2cA5 HIS 9 HB3 0.01 0.05 -0.07 -0.04 3.20 3.16 1m2cA5 HIS 9 HD2 0.01 -0.08 -0.46 -0.04 6.97 6.40 1m2cA5 HIS 9 HE1 0.01 0.03 -0.01 -0.04 7.75 7.73 1m2cA5 LEU 10 H 0.17 0.24 -0.48 -0.55 8.37 7.75 1m2cA5 LEU 10 HA 0.13 0.03 0.47 -0.75 4.35 4.23 1m2cA5 LEU 10 HB2 0.03 0.08 0.22 -0.04 1.64 1.92 1m2cA5 LEU 10 HB3 0.02 -0.06 0.08 -0.04 1.64 1.64 1m2cA5 LEU 10 HG -0.08 0.13 0.02 -0.04 1.64 1.67 1m2cA5 LEU 10 HD13 -0.10 -0.02 0.03 -0.04 0.93 0.80 1m2cA5 LEU 10 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 1m2cA5 GLU 11 H 0.02 0.43 0.08 -0.55 8.60 8.58 1m2cA5 GLU 11 HA -0.10 0.03 0.51 -0.75 4.29 3.98 1m2cA5 GLU 11 HB2 0.06 0.11 -0.03 -0.04 2.09 2.19 1m2cA5 GLU 11 HB3 -0.04 0.01 -0.08 -0.04 1.99 1.84 1m2cA5 GLU 11 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.30 1m2cA5 GLU 11 HG3 0.02 0.11 -0.13 -0.04 2.34 2.31 1m2cA5 HIS 12 H 0.04 0.19 -0.95 -0.55 8.41 7.14 1m2cA5 HIS 12 HA 0.01 0.13 0.47 -0.75 4.63 4.48 1m2cA5 HIS 12 HB2 -0.01 0.11 0.06 -0.04 3.26 3.39 1m2cA5 HIS 12 HB3 -0.01 -0.08 0.13 -0.04 3.20 3.20 1m2cA5 HIS 12 HD2 -0.00 -0.04 0.04 -0.04 6.97 6.92 1m2cA5 HIS 12 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.61 1m2cA5 SER 13 H 0.01 0.40 -0.19 -0.55 8.46 8.14 1m2cA5 SER 13 HA 0.10 0.31 0.27 -0.75 4.49 4.41 1m2cA5 SER 13 HB2 0.04 0.26 0.23 -0.04 3.95 4.43 1m2cA5 SER 13 HB3 0.03 -0.04 0.15 -0.04 3.93 4.03 1m2cA5 ASN 14 H 0.03 0.14 -0.03 -0.55 8.53 8.13 1m2cA5 ASN 14 HA 0.02 0.07 0.53 -0.75 4.76 4.63 1m2cA5 ASN 14 HB2 0.02 -0.01 0.10 -0.04 2.88 2.95 1m2cA5 ASN 14 HB3 0.04 0.00 -0.00 -0.04 2.79 2.78 1m2cA5 ASN 14 HD21 0.02 0.04 -0.26 -0.04 7.03 6.79 1m2cA5 ASN 14 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 1m2cA5 LEU 15 H 0.04 0.23 -0.58 -0.55 8.37 7.52 1m2cA5 LEU 15 HA -0.00 0.11 0.71 -0.75 4.35 4.41 1m2cA5 LEU 15 HB2 0.04 0.12 0.07 -0.04 1.64 1.84 1m2cA5 LEU 15 HB3 -0.02 -0.04 0.13 -0.04 1.64 1.68 1m2cA5 LEU 15 HG 0.08 -0.09 -0.08 -0.04 1.64 1.51 1m2cA5 LEU 15 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.85 1m2cA5 LEU 15 HD23 0.01 0.01 -0.10 -0.04 0.89 0.77 1m2cA5 CYS 16 H -0.04 0.27 -0.16 -0.55 8.50 8.02 1m2cA5 CYS 16 HA -0.18 0.11 0.59 -0.75 4.58 4.34 1m2cA5 CYS 16 HB2 -0.37 0.22 0.08 -0.04 2.97 2.85 1m2cA5 CYS 16 HB3 -0.94 -0.04 0.10 -0.04 2.97 2.05