============================================================================= 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 12.069 21.712 -7.010 -99.200 -91.000 HIS 12 0.900 23.078 23.078 -7.424 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA7 GLY 1 HA2 -0.02 -0.20 0.18 -0.51 4.01 3.46 1m2cA7 GLY 1 HA3 -0.03 -0.09 0.28 -0.51 4.01 3.66 1m2cA7 CYS 2 H -0.02 -0.12 0.06 -0.55 8.50 7.87 1m2cA7 CYS 2 HA -0.03 -0.05 0.50 -0.75 4.58 4.25 1m2cA7 CYS 2 HB2 0.00 -0.12 0.01 -0.04 2.97 2.82 1m2cA7 CYS 2 HB3 -0.00 -0.04 0.05 -0.04 2.97 2.94 1m2cA7 CYS 3 HA -0.52 0.15 0.73 -0.75 4.58 4.19 1m2cA7 CYS 3 HB2 -0.07 0.01 0.18 -0.04 2.97 3.06 1m2cA7 CYS 3 HB3 -0.07 -0.04 -0.01 -0.04 2.97 2.81 1m2cA7 SER 4 H -0.01 0.21 0.10 -0.55 8.46 8.22 1m2cA7 SER 4 HA 0.05 0.06 0.32 -0.75 4.49 4.17 1m2cA7 SER 4 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 1m2cA7 SER 4 HB3 0.02 -0.02 0.10 -0.04 3.93 3.99 1m2cA7 ASN 5 H 0.05 0.06 -0.44 -0.55 8.53 7.66 1m2cA7 ASN 5 HA 0.04 0.14 0.67 -0.75 4.76 4.86 1m2cA7 ASN 5 HB2 0.07 -0.01 -0.11 -0.04 2.88 2.79 1m2cA7 ASN 5 HB3 0.05 -0.22 -0.05 -0.04 2.79 2.52 1m2cA7 ASN 5 HD21 0.03 -0.08 0.03 -0.04 7.03 6.97 1m2cA7 ASN 5 HD22 0.02 0.04 -0.01 -0.04 7.74 7.75 1m2cA7 PRO 6 HA -0.03 0.19 0.57 -0.51 4.44 4.65 1m2cA7 PRO 6 HB2 -0.02 0.04 0.04 -0.04 2.28 2.30 1m2cA7 PRO 6 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1m2cA7 PRO 6 HG2 0.01 -0.14 0.16 -0.04 2.03 2.02 1m2cA7 PRO 6 HG3 0.00 0.09 0.10 -0.04 2.03 2.19 1m2cA7 PRO 6 HD2 0.03 0.06 0.25 -0.04 3.68 3.97 1m2cA7 PRO 6 HD3 0.02 0.24 0.17 -0.04 3.65 4.04 1m2cA7 VAL 7 H 0.02 0.15 -0.04 -0.55 8.24 7.83 1m2cA7 VAL 7 HA 0.01 0.12 0.28 -0.75 4.13 3.79 1m2cA7 VAL 7 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 1m2cA7 VAL 7 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 1m2cA7 VAL 7 HG23 0.00 0.02 0.02 -0.04 0.95 0.95 1m2cA7 CYS 8 H 0.05 0.07 -0.04 -0.55 8.50 8.04 1m2cA7 CYS 8 HA 0.09 0.09 0.47 -0.75 4.58 4.48 1m2cA7 CYS 8 HB2 0.09 0.05 0.08 -0.04 2.97 3.15 1m2cA7 CYS 8 HB3 0.06 -0.05 0.07 -0.04 2.97 3.00 1m2cA7 HIS 9 H 0.15 -0.03 -0.55 -0.55 8.41 7.44 1m2cA7 HIS 9 HA 0.03 0.34 0.60 -0.75 4.63 4.84 1m2cA7 HIS 9 HB2 0.01 0.03 0.08 -0.04 3.26 3.35 1m2cA7 HIS 9 HB3 0.01 0.04 -0.04 -0.04 3.20 3.17 1m2cA7 HIS 9 HD2 0.01 -0.08 -0.29 -0.04 6.97 6.56 1m2cA7 HIS 9 HE1 0.00 -0.05 0.04 -0.04 7.75 7.69 1m2cA7 LEU 10 H 0.12 0.20 -0.44 -0.55 8.37 7.70 1m2cA7 LEU 10 HA 0.09 0.09 0.51 -0.75 4.35 4.28 1m2cA7 LEU 10 HB2 -0.02 0.05 0.17 -0.04 1.64 1.80 1m2cA7 LEU 10 HB3 -0.03 -0.07 0.06 -0.04 1.64 1.56 1m2cA7 LEU 10 HG -0.24 0.10 -0.03 -0.04 1.64 1.43 1m2cA7 LEU 10 HD13 -0.16 -0.03 0.02 -0.04 0.93 0.73 1m2cA7 LEU 10 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 1m2cA7 GLU 11 H -0.03 0.43 0.13 -0.55 8.60 8.58 1m2cA7 GLU 11 HA -0.18 0.02 0.54 -0.75 4.29 3.91 1m2cA7 GLU 11 HB2 -0.08 0.12 0.03 -0.04 2.09 2.12 1m2cA7 GLU 11 HB3 -0.44 0.00 -0.12 -0.04 1.99 1.39 1m2cA7 GLU 11 HG2 -0.06 -0.02 0.05 -0.04 2.34 2.26 1m2cA7 GLU 11 HG3 -0.04 -0.05 -0.05 -0.04 2.34 2.15 1m2cA7 HIS 12 H -0.02 0.21 -0.88 -0.55 8.41 7.17 1m2cA7 HIS 12 HA 0.01 0.10 0.65 -0.75 4.63 4.65 1m2cA7 HIS 12 HB2 0.01 0.27 0.10 -0.04 3.26 3.61 1m2cA7 HIS 12 HB3 0.00 -0.07 0.12 -0.04 3.20 3.22 1m2cA7 HIS 12 HD2 0.01 -0.02 0.07 -0.04 6.97 6.98 1m2cA7 HIS 12 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.60 1m2cA7 SER 13 H 0.04 0.27 -0.20 -0.55 8.46 8.02 1m2cA7 SER 13 HA 0.08 0.44 0.45 -0.75 4.49 4.71 1m2cA7 SER 13 HB2 0.08 -0.01 0.10 -0.04 3.95 4.08 1m2cA7 SER 13 HB3 0.06 0.15 0.16 -0.04 3.93 4.27 1m2cA7 ASN 14 H 0.04 0.11 -0.03 -0.55 8.53 8.11 1m2cA7 ASN 14 HA 0.01 0.09 0.57 -0.75 4.76 4.68 1m2cA7 ASN 14 HB2 0.03 -0.01 -0.02 -0.04 2.88 2.84 1m2cA7 ASN 14 HB3 0.02 0.04 0.01 -0.04 2.79 2.81 1m2cA7 ASN 14 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 1m2cA7 ASN 14 HD22 0.02 -0.00 0.02 -0.04 7.74 7.73 1m2cA7 LEU 15 H 0.05 0.04 -0.58 -0.55 8.37 7.32 1m2cA7 LEU 15 HA -0.00 0.13 0.51 -0.75 4.35 4.24 1m2cA7 LEU 15 HB2 0.07 0.15 0.10 -0.04 1.64 1.92 1m2cA7 LEU 15 HB3 -0.00 -0.03 0.10 -0.04 1.64 1.66 1m2cA7 LEU 15 HG 0.01 0.00 -0.20 -0.04 1.64 1.41 1m2cA7 LEU 15 HD13 0.09 -0.05 -0.06 -0.04 0.93 0.87 1m2cA7 LEU 15 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.78 1m2cA7 CYS 16 H -0.02 0.14 -0.16 -0.55 8.50 7.91 1m2cA7 CYS 16 HA -0.15 0.14 -0.09 -0.75 4.58 3.73 1m2cA7 CYS 16 HB2 -0.65 0.07 0.09 -0.04 2.97 2.45 1m2cA7 CYS 16 HB3 -0.28 0.07 0.09 -0.04 2.97 2.81