============================================================================= 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 12.261 21.377 -6.894 -99.200 -91.000 HIS 12 0.900 23.227 24.357 -7.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA13 GLY 1 HA2 0.01 -0.14 0.05 -0.51 4.01 3.43 1m2cA13 GLY 1 HA3 0.01 -0.01 0.09 -0.51 4.01 3.58 1m2cA13 CYS 2 H -0.01 0.15 0.07 -0.55 8.50 8.17 1m2cA13 CYS 2 HA 0.02 0.04 0.28 -0.75 4.58 4.16 1m2cA13 CYS 2 HB2 0.01 0.04 0.00 -0.04 2.97 2.99 1m2cA13 CYS 2 HB3 0.00 0.12 0.08 -0.04 2.97 3.13 1m2cA13 CYS 3 H -0.04 0.25 0.04 -0.55 8.50 8.20 1m2cA13 CYS 3 HA -0.33 0.05 0.51 -0.75 4.58 4.06 1m2cA13 CYS 3 HB2 -0.10 0.14 0.20 -0.04 2.97 3.17 1m2cA13 CYS 3 HB3 -0.07 -0.01 -0.03 -0.04 2.97 2.82 1m2cA13 SER 4 H -0.01 -0.01 -0.48 -0.55 8.46 7.41 1m2cA13 SER 4 HA 0.05 0.11 0.52 -0.75 4.49 4.42 1m2cA13 SER 4 HB2 0.02 -0.01 0.09 -0.04 3.95 4.00 1m2cA13 SER 4 HB3 0.00 0.00 0.01 -0.04 3.93 3.91 1m2cA13 ASN 5 H 0.06 0.38 -0.39 -0.55 8.53 8.04 1m2cA13 ASN 5 HA 0.05 0.14 0.72 -0.75 4.76 4.92 1m2cA13 ASN 5 HB2 0.08 -0.07 -0.01 -0.04 2.88 2.83 1m2cA13 ASN 5 HB3 0.04 -0.16 0.06 -0.04 2.79 2.70 1m2cA13 ASN 5 HD21 0.03 -0.15 0.06 -0.04 7.03 6.93 1m2cA13 ASN 5 HD22 0.02 0.06 0.03 -0.04 7.74 7.81 1m2cA13 PRO 6 HA -0.08 0.17 0.57 -0.51 4.44 4.60 1m2cA13 PRO 6 HB2 -0.03 0.04 0.04 -0.04 2.28 2.28 1m2cA13 PRO 6 HB3 -0.03 0.09 0.12 -0.04 2.02 2.16 1m2cA13 PRO 6 HG2 0.00 -0.17 0.17 -0.04 2.03 2.00 1m2cA13 PRO 6 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 1m2cA13 PRO 6 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 1m2cA13 PRO 6 HD3 0.02 0.22 0.15 -0.04 3.65 4.00 1m2cA13 VAL 7 H 0.01 0.17 -0.00 -0.55 8.24 7.87 1m2cA13 VAL 7 HA -0.01 0.15 0.19 -0.75 4.13 3.71 1m2cA13 VAL 7 HB 0.02 -0.04 0.16 -0.04 2.12 2.22 1m2cA13 VAL 7 HG13 0.01 0.03 -0.09 -0.04 0.97 0.87 1m2cA13 VAL 7 HG23 -0.00 0.03 0.01 -0.04 0.95 0.94 1m2cA13 CYS 8 H 0.05 0.13 0.04 -0.55 8.50 8.17 1m2cA13 CYS 8 HA 0.06 0.11 0.46 -0.75 4.58 4.46 1m2cA13 CYS 8 HB2 0.07 0.05 0.05 -0.04 2.97 3.09 1m2cA13 CYS 8 HB3 0.05 -0.00 0.08 -0.04 2.97 3.05 1m2cA13 HIS 9 H 0.15 0.06 -0.50 -0.55 8.41 7.57 1m2cA13 HIS 9 HA 0.03 0.04 0.26 -0.75 4.63 4.20 1m2cA13 HIS 9 HB2 0.01 0.11 0.10 -0.04 3.26 3.45 1m2cA13 HIS 9 HB3 0.01 0.06 -0.24 -0.04 3.20 2.99 1m2cA13 HIS 9 HD2 0.01 -0.11 -0.45 -0.04 6.97 6.38 1m2cA13 HIS 9 HE1 0.00 -0.03 0.04 -0.04 7.75 7.72 1m2cA13 LEU 10 H 0.12 0.23 -0.60 -0.55 8.37 7.57 1m2cA13 LEU 10 HA 0.11 0.06 0.48 -0.75 4.35 4.25 1m2cA13 LEU 10 HB2 -0.03 0.04 0.16 -0.04 1.64 1.77 1m2cA13 LEU 10 HB3 -0.03 -0.04 0.04 -0.04 1.64 1.57 1m2cA13 LEU 10 HG -0.34 0.12 -0.02 -0.04 1.64 1.35 1m2cA13 LEU 10 HD13 -0.17 -0.02 0.01 -0.04 0.93 0.72 1m2cA13 LEU 10 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 1m2cA13 GLU 11 H -0.01 0.44 0.10 -0.55 8.60 8.59 1m2cA13 GLU 11 HA -0.14 0.03 0.49 -0.75 4.29 3.91 1m2cA13 GLU 11 HB2 0.01 0.06 0.05 -0.04 2.09 2.16 1m2cA13 GLU 11 HB3 -0.10 0.01 -0.08 -0.04 1.99 1.78 1m2cA13 GLU 11 HG2 -0.05 -0.01 0.03 -0.04 2.34 2.27 1m2cA13 GLU 11 HG3 -0.02 0.02 0.03 -0.04 2.34 2.32 1m2cA13 HIS 12 H 0.01 0.20 -0.92 -0.55 8.41 7.17 1m2cA13 HIS 12 HA 0.02 0.13 0.43 -0.75 4.63 4.45 1m2cA13 HIS 12 HB2 0.01 0.09 0.09 -0.04 3.26 3.42 1m2cA13 HIS 12 HB3 0.01 -0.09 0.13 -0.04 3.20 3.20 1m2cA13 HIS 12 HD2 0.01 -0.05 0.09 -0.04 6.97 6.97 1m2cA13 HIS 12 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.62 1m2cA13 SER 13 H 0.03 0.42 -0.11 -0.55 8.46 8.25 1m2cA13 SER 13 HA 0.08 0.39 0.64 -0.75 4.49 4.85 1m2cA13 SER 13 HB2 0.07 0.14 0.21 -0.04 3.95 4.33 1m2cA13 SER 13 HB3 0.04 -0.02 0.12 -0.04 3.93 4.03 1m2cA13 ASN 14 H 0.06 0.12 -0.22 -0.55 8.53 7.94 1m2cA13 ASN 14 HA 0.02 0.10 0.59 -0.75 4.76 4.71 1m2cA13 ASN 14 HB2 0.03 0.04 0.02 -0.04 2.88 2.92 1m2cA13 ASN 14 HB3 0.04 -0.00 0.09 -0.04 2.79 2.88 1m2cA13 ASN 14 HD21 0.03 0.01 -0.07 -0.04 7.03 6.96 1m2cA13 ASN 14 HD22 0.07 0.01 -0.04 -0.04 7.74 7.74 1m2cA13 LEU 15 H 0.06 0.21 -0.48 -0.55 8.37 7.61 1m2cA13 LEU 15 HA -0.01 0.12 0.63 -0.75 4.35 4.34 1m2cA13 LEU 15 HB2 0.07 0.19 0.11 -0.04 1.64 1.96 1m2cA13 LEU 15 HB3 0.00 -0.06 0.13 -0.04 1.64 1.67 1m2cA13 LEU 15 HG 0.04 -0.09 -0.04 -0.04 1.64 1.51 1m2cA13 LEU 15 HD13 -0.11 -0.00 0.01 -0.04 0.93 0.78 1m2cA13 LEU 15 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.77 1m2cA13 CYS 16 H -0.03 0.14 -0.27 -0.55 8.50 7.80 1m2cA13 CYS 16 HA -0.16 0.07 0.48 -0.75 4.58 4.21 1m2cA13 CYS 16 HB2 -0.61 -0.04 0.15 -0.04 2.97 2.43 1m2cA13 CYS 16 HB3 -0.33 0.10 0.13 -0.04 2.97 2.83