============================================================================= 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 12.481 21.692 -7.087 -99.200 -91.000 HIS 12 0.900 22.401 22.464 -7.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA6 GLY 1 HA2 0.00 0.00 0.13 -0.51 4.01 3.64 1m2cA6 GLY 1 HA3 0.00 -0.02 0.17 -0.51 4.01 3.65 1m2cA6 CYS 2 H 0.00 0.16 0.06 -0.55 8.50 8.18 1m2cA6 CYS 2 HA 0.04 0.12 0.56 -0.75 4.58 4.54 1m2cA6 CYS 2 HB2 0.02 0.03 -0.00 -0.04 2.97 2.99 1m2cA6 CYS 2 HB3 0.01 0.03 0.10 -0.04 2.97 3.06 1m2cA6 CYS 3 H -0.02 0.11 0.03 -0.55 8.50 8.07 1m2cA6 CYS 3 HA -0.25 0.05 0.47 -0.75 4.58 4.10 1m2cA6 CYS 3 HB2 -0.11 0.16 0.18 -0.04 2.97 3.16 1m2cA6 CYS 3 HB3 -0.06 -0.05 0.07 -0.04 2.97 2.89 1m2cA6 SER 4 H 0.01 -0.00 -0.59 -0.55 8.46 7.33 1m2cA6 SER 4 HA 0.06 0.07 0.49 -0.75 4.49 4.35 1m2cA6 SER 4 HB2 0.02 -0.02 0.04 -0.04 3.95 3.95 1m2cA6 SER 4 HB3 0.01 -0.06 -0.00 -0.04 3.93 3.84 1m2cA6 ASN 5 H 0.07 0.23 -0.36 -0.55 8.53 7.91 1m2cA6 ASN 5 HA 0.04 0.14 0.68 -0.75 4.76 4.87 1m2cA6 ASN 5 HB2 0.06 -0.03 0.15 -0.04 2.88 3.02 1m2cA6 ASN 5 HB3 0.04 -0.16 0.11 -0.04 2.79 2.74 1m2cA6 ASN 5 HD21 0.03 -0.16 0.07 -0.04 7.03 6.93 1m2cA6 ASN 5 HD22 0.02 0.04 0.04 -0.04 7.74 7.80 1m2cA6 PRO 6 HA -0.10 0.18 0.46 -0.51 4.44 4.47 1m2cA6 PRO 6 HB2 -0.05 0.02 0.06 -0.04 2.28 2.27 1m2cA6 PRO 6 HB3 -0.05 0.07 0.10 -0.04 2.02 2.10 1m2cA6 PRO 6 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.05 1m2cA6 PRO 6 HG3 -0.01 0.07 0.08 -0.04 2.03 2.14 1m2cA6 PRO 6 HD2 0.02 0.05 0.23 -0.04 3.68 3.94 1m2cA6 PRO 6 HD3 0.02 0.24 0.21 -0.04 3.65 4.08 1m2cA6 VAL 7 H 0.03 0.11 -0.23 -0.55 8.24 7.59 1m2cA6 VAL 7 HA -0.00 0.18 0.50 -0.75 4.13 4.06 1m2cA6 VAL 7 HB 0.02 -0.04 0.13 -0.04 2.12 2.18 1m2cA6 VAL 7 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1m2cA6 VAL 7 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.87 1m2cA6 CYS 8 H 0.05 0.13 0.07 -0.55 8.50 8.20 1m2cA6 CYS 8 HA 0.06 0.09 0.54 -0.75 4.58 4.52 1m2cA6 CYS 8 HB2 0.08 0.01 0.09 -0.04 2.97 3.11 1m2cA6 CYS 8 HB3 0.08 0.09 0.14 -0.04 2.97 3.23 1m2cA6 HIS 9 H 0.16 0.15 -0.41 -0.55 8.41 7.77 1m2cA6 HIS 9 HA 0.05 0.02 0.30 -0.75 4.63 4.24 1m2cA6 HIS 9 HB2 0.02 0.17 0.16 -0.04 3.26 3.57 1m2cA6 HIS 9 HB3 0.01 -0.03 -0.15 -0.04 3.20 2.99 1m2cA6 HIS 9 HD2 0.01 0.17 -0.06 -0.04 6.97 7.04 1m2cA6 HIS 9 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.64 1m2cA6 LEU 10 H 0.11 0.23 -0.60 -0.55 8.37 7.57 1m2cA6 LEU 10 HA 0.11 0.06 0.52 -0.75 4.35 4.28 1m2cA6 LEU 10 HB2 -0.02 0.10 0.19 -0.04 1.64 1.87 1m2cA6 LEU 10 HB3 -0.02 -0.05 0.07 -0.04 1.64 1.60 1m2cA6 LEU 10 HG -0.22 0.03 -0.08 -0.04 1.64 1.33 1m2cA6 LEU 10 HD13 -0.14 0.01 0.06 -0.04 0.93 0.82 1m2cA6 LEU 10 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 1m2cA6 GLU 11 H -0.07 0.43 0.09 -0.55 8.60 8.50 1m2cA6 GLU 11 HA -0.21 0.02 0.51 -0.75 4.29 3.86 1m2cA6 GLU 11 HB2 -0.22 0.07 0.05 -0.04 2.09 1.95 1m2cA6 GLU 11 HB3 -0.97 0.01 -0.14 -0.04 1.99 0.86 1m2cA6 GLU 11 HG2 -0.17 -0.01 0.03 -0.04 2.34 2.15 1m2cA6 GLU 11 HG3 -0.10 0.01 0.01 -0.04 2.34 2.22 1m2cA6 HIS 12 H -0.05 0.31 -0.77 -0.55 8.41 7.35 1m2cA6 HIS 12 HA 0.01 0.13 0.65 -0.75 4.63 4.66 1m2cA6 HIS 12 HB2 0.00 0.14 0.11 -0.04 3.26 3.48 1m2cA6 HIS 12 HB3 0.00 -0.09 0.12 -0.04 3.20 3.19 1m2cA6 HIS 12 HD2 0.01 0.04 -0.03 -0.04 6.97 6.94 1m2cA6 HIS 12 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.62 1m2cA6 SER 13 H 0.04 0.35 -0.16 -0.55 8.46 8.14 1m2cA6 SER 13 HA 0.08 0.36 0.50 -0.75 4.49 4.67 1m2cA6 SER 13 HB2 0.07 -0.00 0.11 -0.04 3.95 4.09 1m2cA6 SER 13 HB3 0.07 0.13 0.17 -0.04 3.93 4.25 1m2cA6 ASN 14 H 0.04 0.11 -0.18 -0.55 8.53 7.96 1m2cA6 ASN 14 HA 0.01 0.07 0.55 -0.75 4.76 4.63 1m2cA6 ASN 14 HB2 0.02 0.03 -0.02 -0.04 2.88 2.86 1m2cA6 ASN 14 HB3 0.03 -0.00 0.08 -0.04 2.79 2.85 1m2cA6 ASN 14 HD21 0.02 0.05 -0.20 -0.04 7.03 6.86 1m2cA6 ASN 14 HD22 0.04 0.00 -0.04 -0.04 7.74 7.70 1m2cA6 LEU 15 H 0.04 0.35 -0.38 -0.55 8.37 7.83 1m2cA6 LEU 15 HA -0.01 0.10 0.46 -0.75 4.35 4.14 1m2cA6 LEU 15 HB2 0.01 -0.07 -0.02 -0.04 1.64 1.52 1m2cA6 LEU 15 HB3 0.08 0.18 0.13 -0.04 1.64 1.98 1m2cA6 LEU 15 HG -0.01 0.04 -0.03 -0.04 1.64 1.60 1m2cA6 LEU 15 HD13 -0.04 -0.00 0.05 -0.04 0.93 0.90 1m2cA6 LEU 15 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.71 1m2cA6 CYS 16 H -0.05 0.22 -0.21 -0.55 8.50 7.92 1m2cA6 CYS 16 HA -0.16 0.08 0.53 -0.75 4.58 4.28 1m2cA6 CYS 16 HB2 -0.57 -0.06 0.14 -0.04 2.97 2.44 1m2cA6 CYS 16 HB3 -0.43 0.09 0.11 -0.04 2.97 2.70