============================================================================= 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 12.671 21.693 -7.322 -99.200 -91.000 HIS 12 0.900 20.738 23.162 -9.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA11 GLY 1 HA2 0.05 -0.07 0.03 -0.51 4.01 3.51 1m2cA11 GLY 1 HA3 0.03 -0.02 0.08 -0.51 4.01 3.59 1m2cA11 CYS 2 H 0.02 0.11 0.02 -0.55 8.50 8.11 1m2cA11 CYS 2 HA 0.07 0.02 0.24 -0.75 4.58 4.16 1m2cA11 CYS 2 HB2 0.06 0.04 0.06 -0.04 2.97 3.09 1m2cA11 CYS 2 HB3 0.07 0.04 0.09 -0.04 2.97 3.13 1m2cA11 CYS 3 H 0.02 0.16 0.00 -0.55 8.50 8.13 1m2cA11 CYS 3 HA -0.08 0.05 0.44 -0.75 4.58 4.23 1m2cA11 CYS 3 HB2 -0.08 0.08 0.14 -0.04 2.97 3.07 1m2cA11 CYS 3 HB3 -0.05 -0.02 0.05 -0.04 2.97 2.92 1m2cA11 SER 4 H 0.03 -0.02 -0.55 -0.55 8.46 7.37 1m2cA11 SER 4 HA 0.06 0.12 0.54 -0.75 4.49 4.45 1m2cA11 SER 4 HB2 0.03 -0.01 0.09 -0.04 3.95 4.01 1m2cA11 SER 4 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.85 1m2cA11 ASN 5 H 0.09 0.35 -0.32 -0.55 8.53 8.09 1m2cA11 ASN 5 HA 0.04 0.17 0.72 -0.75 4.76 4.94 1m2cA11 ASN 5 HB2 0.07 0.00 0.06 -0.04 2.88 2.97 1m2cA11 ASN 5 HB3 0.04 -0.20 0.06 -0.04 2.79 2.64 1m2cA11 ASN 5 HD21 0.03 -0.21 0.08 -0.04 7.03 6.89 1m2cA11 ASN 5 HD22 0.02 0.06 0.04 -0.04 7.74 7.83 1m2cA11 PRO 6 HA -0.11 0.17 0.60 -0.51 4.44 4.58 1m2cA11 PRO 6 HB2 -0.05 0.03 0.05 -0.04 2.28 2.26 1m2cA11 PRO 6 HB3 -0.05 0.08 0.12 -0.04 2.02 2.13 1m2cA11 PRO 6 HG2 -0.01 -0.07 0.15 -0.04 2.03 2.06 1m2cA11 PRO 6 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 1m2cA11 PRO 6 HD2 0.01 0.09 0.24 -0.04 3.68 3.99 1m2cA11 PRO 6 HD3 0.01 0.21 0.13 -0.04 3.65 3.96 1m2cA11 VAL 7 H -0.01 0.15 -0.01 -0.55 8.24 7.82 1m2cA11 VAL 7 HA -0.03 0.16 0.28 -0.75 4.13 3.78 1m2cA11 VAL 7 HB -0.00 -0.04 0.14 -0.04 2.12 2.18 1m2cA11 VAL 7 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 1m2cA11 VAL 7 HG23 -0.02 0.03 -0.00 -0.04 0.95 0.92 1m2cA11 CYS 8 H 0.02 0.11 0.04 -0.55 8.50 8.13 1m2cA11 CYS 8 HA -0.01 0.09 0.51 -0.75 4.58 4.43 1m2cA11 CYS 8 HB2 0.03 0.00 0.12 -0.04 2.97 3.08 1m2cA11 CYS 8 HB3 0.06 0.11 0.12 -0.04 2.97 3.22 1m2cA11 HIS 9 H 0.15 0.08 -0.66 -0.55 8.41 7.44 1m2cA11 HIS 9 HA 0.13 -0.02 0.25 -0.75 4.63 4.25 1m2cA11 HIS 9 HB2 0.04 0.17 0.09 -0.04 3.26 3.52 1m2cA11 HIS 9 HB3 0.01 0.10 -0.17 -0.04 3.20 3.11 1m2cA11 HIS 9 HD2 0.02 -0.13 -0.49 -0.04 6.97 6.33 1m2cA11 HIS 9 HE1 0.01 -0.04 0.02 -0.04 7.75 7.71 1m2cA11 LEU 10 H 0.06 0.31 -0.50 -0.55 8.37 7.69 1m2cA11 LEU 10 HA 0.11 0.00 0.34 -0.75 4.35 4.05 1m2cA11 LEU 10 HB2 -0.04 0.05 0.17 -0.04 1.64 1.78 1m2cA11 LEU 10 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.60 1m2cA11 LEU 10 HG -0.26 0.17 0.04 -0.04 1.64 1.55 1m2cA11 LEU 10 HD13 -0.14 -0.03 -0.00 -0.04 0.93 0.72 1m2cA11 LEU 10 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 1m2cA11 GLU 11 H -0.09 0.30 0.04 -0.55 8.60 8.30 1m2cA11 GLU 11 HA -0.14 0.02 0.46 -0.75 4.29 3.88 1m2cA11 GLU 11 HB2 -0.21 0.03 0.00 -0.04 2.09 1.87 1m2cA11 GLU 11 HB3 -0.85 0.16 -0.19 -0.04 1.99 1.07 1m2cA11 GLU 11 HG2 -0.11 -0.03 0.05 -0.04 2.34 2.20 1m2cA11 GLU 11 HG3 -0.10 -0.03 0.00 -0.04 2.34 2.17 1m2cA11 HIS 12 H -0.36 0.28 -0.76 -0.55 8.41 7.02 1m2cA11 HIS 12 HA 0.02 0.11 0.54 -0.75 4.63 4.54 1m2cA11 HIS 12 HB2 0.00 -0.05 0.09 -0.04 3.26 3.27 1m2cA11 HIS 12 HB3 0.01 0.17 -0.20 -0.04 3.20 3.13 1m2cA11 HIS 12 HD2 0.00 0.16 -0.03 -0.04 6.97 7.06 1m2cA11 HIS 12 HE1 0.01 -0.03 -0.06 -0.04 7.75 7.63 1m2cA11 SER 13 H 0.04 0.38 -0.02 -0.55 8.46 8.31 1m2cA11 SER 13 HA 0.14 0.25 0.29 -0.75 4.49 4.42 1m2cA11 SER 13 HB2 0.05 -0.02 0.12 -0.04 3.95 4.06 1m2cA11 SER 13 HB3 0.10 0.03 0.06 -0.04 3.93 4.07 1m2cA11 ASN 14 H 0.06 0.13 -0.07 -0.55 8.53 8.09 1m2cA11 ASN 14 HA 0.03 0.09 0.56 -0.75 4.76 4.69 1m2cA11 ASN 14 HB2 0.03 -0.01 -0.01 -0.04 2.88 2.86 1m2cA11 ASN 14 HB3 0.02 0.04 0.02 -0.04 2.79 2.83 1m2cA11 ASN 14 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 1m2cA11 ASN 14 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 1m2cA11 LEU 15 H 0.07 0.10 -0.50 -0.55 8.37 7.50 1m2cA11 LEU 15 HA -0.02 0.12 0.57 -0.75 4.35 4.27 1m2cA11 LEU 15 HB2 0.08 0.09 0.09 -0.04 1.64 1.85 1m2cA11 LEU 15 HB3 -0.08 -0.01 0.11 -0.04 1.64 1.62 1m2cA11 LEU 15 HG 0.01 0.00 -0.19 -0.04 1.64 1.42 1m2cA11 LEU 15 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.89 1m2cA11 LEU 15 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1m2cA11 CYS 16 H 0.02 0.19 -0.19 -0.55 8.50 7.97 1m2cA11 CYS 16 HA -0.15 0.06 0.48 -0.75 4.58 4.22 1m2cA11 CYS 16 HB2 -0.32 0.08 0.11 -0.04 2.97 2.80 1m2cA11 CYS 16 HB3 -0.48 0.07 0.10 -0.04 2.97 2.62