============================================================================= 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 12.233 21.700 -7.671 -99.200 -91.000 HIS 12 0.900 22.763 24.774 -7.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA12 GLY 1 HA2 0.00 0.00 0.14 -0.51 4.01 3.64 1m2cA12 GLY 1 HA3 -0.01 -0.01 0.16 -0.51 4.01 3.64 1m2cA12 CYS 2 H -0.00 0.15 0.06 -0.55 8.50 8.16 1m2cA12 CYS 2 HA 0.02 0.06 0.32 -0.75 4.58 4.23 1m2cA12 CYS 2 HB2 0.01 0.01 0.06 -0.04 2.97 3.01 1m2cA12 CYS 2 HB3 -0.00 0.00 0.13 -0.04 2.97 3.06 1m2cA12 CYS 3 H -0.04 0.09 -0.07 -0.55 8.50 7.94 1m2cA12 CYS 3 HA -0.21 0.06 0.44 -0.75 4.58 4.11 1m2cA12 CYS 3 HB2 -0.06 -0.05 -0.02 -0.04 2.97 2.80 1m2cA12 CYS 3 HB3 -0.15 0.09 -0.01 -0.04 2.97 2.86 1m2cA12 SER 4 H 0.01 0.09 -0.75 -0.55 8.46 7.26 1m2cA12 SER 4 HA 0.05 0.04 0.51 -0.75 4.49 4.34 1m2cA12 SER 4 HB2 0.02 0.21 0.04 -0.04 3.95 4.18 1m2cA12 SER 4 HB3 0.02 -0.09 0.09 -0.04 3.93 3.91 1m2cA12 ASN 5 H 0.05 0.25 -0.28 -0.55 8.53 8.01 1m2cA12 ASN 5 HA 0.04 0.10 0.61 -0.75 4.76 4.76 1m2cA12 ASN 5 HB2 0.06 0.12 0.09 -0.04 2.88 3.10 1m2cA12 ASN 5 HB3 0.04 -0.24 0.03 -0.04 2.79 2.58 1m2cA12 ASN 5 HD21 0.02 -0.12 0.05 -0.04 7.03 6.94 1m2cA12 ASN 5 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1m2cA12 PRO 6 HA -0.04 0.19 0.57 -0.51 4.44 4.65 1m2cA12 PRO 6 HB2 -0.02 0.04 0.09 -0.04 2.28 2.35 1m2cA12 PRO 6 HB3 -0.02 0.09 0.13 -0.04 2.02 2.17 1m2cA12 PRO 6 HG2 0.01 -0.12 0.19 -0.04 2.03 2.06 1m2cA12 PRO 6 HG3 0.00 0.09 0.12 -0.04 2.03 2.20 1m2cA12 PRO 6 HD2 0.02 0.06 0.24 -0.04 3.68 3.95 1m2cA12 PRO 6 HD3 0.02 0.24 0.21 -0.04 3.65 4.07 1m2cA12 VAL 7 H 0.02 0.15 0.03 -0.55 8.24 7.89 1m2cA12 VAL 7 HA 0.01 0.11 0.32 -0.75 4.13 3.82 1m2cA12 VAL 7 HB 0.02 -0.04 0.16 -0.04 2.12 2.22 1m2cA12 VAL 7 HG13 0.01 0.03 -0.08 -0.04 0.97 0.89 1m2cA12 VAL 7 HG23 0.00 0.02 0.04 -0.04 0.95 0.98 1m2cA12 CYS 8 H 0.04 0.08 -0.04 -0.55 8.50 8.03 1m2cA12 CYS 8 HA 0.06 0.10 0.44 -0.75 4.58 4.43 1m2cA12 CYS 8 HB2 0.04 -0.03 0.08 -0.04 2.97 3.02 1m2cA12 CYS 8 HB3 0.04 0.12 0.12 -0.04 2.97 3.21 1m2cA12 HIS 9 H 0.15 0.13 -0.58 -0.55 8.41 7.57 1m2cA12 HIS 9 HA 0.03 -0.02 0.52 -0.75 4.63 4.41 1m2cA12 HIS 9 HB2 0.01 0.11 0.17 -0.04 3.26 3.52 1m2cA12 HIS 9 HB3 0.01 0.18 0.11 -0.04 3.20 3.47 1m2cA12 HIS 9 HD2 0.02 -0.11 -0.28 -0.04 6.97 6.56 1m2cA12 HIS 9 HE1 0.01 -0.02 0.02 -0.04 7.75 7.71 1m2cA12 LEU 10 H 0.13 0.22 -0.24 -0.55 8.37 7.94 1m2cA12 LEU 10 HA 0.11 0.10 0.48 -0.75 4.35 4.29 1m2cA12 LEU 10 HB2 -0.02 0.04 0.14 -0.04 1.64 1.76 1m2cA12 LEU 10 HB3 -0.02 -0.06 0.10 -0.04 1.64 1.61 1m2cA12 LEU 10 HG -0.26 0.07 0.06 -0.04 1.64 1.47 1m2cA12 LEU 10 HD13 -0.17 -0.04 0.03 -0.04 0.93 0.71 1m2cA12 LEU 10 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.71 1m2cA12 GLU 11 H 0.02 0.51 0.13 -0.55 8.60 8.71 1m2cA12 GLU 11 HA -0.09 -0.00 0.52 -0.75 4.29 3.97 1m2cA12 GLU 11 HB2 -0.07 -0.02 -0.05 -0.04 2.09 1.92 1m2cA12 GLU 11 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1m2cA12 GLU 11 HG2 0.09 0.03 -0.24 -0.04 2.34 2.19 1m2cA12 GLU 11 HG3 0.15 -0.10 -0.27 -0.04 2.34 2.08 1m2cA12 HIS 12 H 0.05 0.09 -0.43 -0.55 8.41 7.57 1m2cA12 HIS 12 HA 0.02 0.14 0.87 -0.75 4.63 4.90 1m2cA12 HIS 12 HB2 0.02 0.08 -0.05 -0.04 3.26 3.27 1m2cA12 HIS 12 HB3 0.01 -0.24 0.00 -0.04 3.20 2.93 1m2cA12 HIS 12 HD2 0.01 -0.03 0.08 -0.04 6.97 6.99 1m2cA12 HIS 12 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.62 1m2cA12 SER 13 HA 0.12 0.13 0.16 -0.75 4.49 4.15 1m2cA12 SER 13 HB2 0.13 0.06 0.17 -0.04 3.95 4.26 1m2cA12 SER 13 HB3 0.08 0.04 0.15 -0.04 3.93 4.16 1m2cA12 ASN 14 H 0.09 0.81 -0.55 -0.55 8.53 8.34 1m2cA12 ASN 14 HA 0.03 0.05 0.59 -0.75 4.76 4.68 1m2cA12 ASN 14 HB2 0.03 -0.04 0.06 -0.04 2.88 2.89 1m2cA12 ASN 14 HB3 0.07 0.10 0.17 -0.04 2.79 3.09 1m2cA12 ASN 14 HD21 -0.00 -0.01 -0.19 -0.04 7.03 6.79 1m2cA12 ASN 14 HD22 -0.06 -0.04 -0.10 -0.04 7.74 7.50 1m2cA12 LEU 15 H 0.07 0.08 -0.35 -0.55 8.37 7.63 1m2cA12 LEU 15 HA -0.03 0.09 0.35 -0.75 4.35 4.01 1m2cA12 LEU 15 HB2 -0.02 0.00 -0.01 -0.04 1.64 1.57 1m2cA12 LEU 15 HB3 0.08 0.06 -0.00 -0.04 1.64 1.73 1m2cA12 LEU 15 HG -0.02 0.04 -0.15 -0.04 1.64 1.46 1m2cA12 LEU 15 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.83 1m2cA12 LEU 15 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 1m2cA12 CYS 16 H -0.03 0.09 -0.42 -0.55 8.50 7.60 1m2cA12 CYS 16 HA -0.18 0.12 0.53 -0.75 4.58 4.29 1m2cA12 CYS 16 HB2 -0.36 0.14 0.06 -0.04 2.97 2.76 1m2cA12 CYS 16 HB3 -0.93 0.06 0.09 -0.04 2.97 2.15