============================================================================= 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 12.621 21.789 -7.815 -99.200 -91.000 HIS 12 0.900 23.010 24.279 -7.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA14 GLY 1 HA2 -0.00 0.00 0.12 -0.51 4.01 3.62 1m2cA14 GLY 1 HA3 -0.01 -0.05 0.16 -0.51 4.01 3.60 1m2cA14 CYS 2 H -0.01 0.13 0.06 -0.55 8.50 8.13 1m2cA14 CYS 2 HA 0.01 0.15 0.55 -0.75 4.58 4.54 1m2cA14 CYS 2 HB2 0.01 0.01 0.05 -0.04 2.97 2.99 1m2cA14 CYS 2 HB3 0.01 0.05 0.08 -0.04 2.97 3.07 1m2cA14 CYS 3 H -0.03 0.07 0.02 -0.55 8.50 8.01 1m2cA14 CYS 3 HA -0.19 0.06 0.45 -0.75 4.58 4.16 1m2cA14 CYS 3 HB2 -0.07 -0.08 0.06 -0.04 2.97 2.84 1m2cA14 CYS 3 HB3 -0.16 0.13 -0.05 -0.04 2.97 2.86 1m2cA14 SER 4 H -0.02 -0.02 -0.59 -0.55 8.46 7.29 1m2cA14 SER 4 HA 0.03 0.09 0.43 -0.75 4.49 4.29 1m2cA14 SER 4 HB2 0.02 -0.02 0.07 -0.04 3.95 3.98 1m2cA14 SER 4 HB3 -0.00 -0.06 -0.00 -0.04 3.93 3.82 1m2cA14 ASN 5 H 0.04 0.21 -0.60 -0.55 8.53 7.63 1m2cA14 ASN 5 HA 0.04 0.13 0.62 -0.75 4.76 4.80 1m2cA14 ASN 5 HB2 0.06 0.05 0.03 -0.04 2.88 2.97 1m2cA14 ASN 5 HB3 0.04 -0.22 0.06 -0.04 2.79 2.63 1m2cA14 ASN 5 HD21 0.03 -0.21 0.08 -0.04 7.03 6.89 1m2cA14 ASN 5 HD22 0.02 0.05 0.04 -0.04 7.74 7.81 1m2cA14 PRO 6 HA -0.02 0.17 0.62 -0.51 4.44 4.70 1m2cA14 PRO 6 HB2 -0.01 0.04 0.06 -0.04 2.28 2.33 1m2cA14 PRO 6 HB3 -0.01 0.09 0.14 -0.04 2.02 2.19 1m2cA14 PRO 6 HG2 0.01 -0.16 0.18 -0.04 2.03 2.03 1m2cA14 PRO 6 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 1m2cA14 PRO 6 HD2 0.03 0.10 0.25 -0.04 3.68 4.01 1m2cA14 PRO 6 HD3 0.02 0.21 0.15 -0.04 3.65 3.99 1m2cA14 VAL 7 H 0.03 0.17 0.02 -0.55 8.24 7.91 1m2cA14 VAL 7 HA 0.02 0.14 0.25 -0.75 4.13 3.78 1m2cA14 VAL 7 HB 0.02 -0.01 0.15 -0.04 2.12 2.24 1m2cA14 VAL 7 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 1m2cA14 VAL 7 HG23 0.00 0.02 0.00 -0.04 0.95 0.93 1m2cA14 CYS 8 H 0.04 0.11 0.02 -0.55 8.50 8.14 1m2cA14 CYS 8 HA 0.05 0.09 0.59 -0.75 4.58 4.55 1m2cA14 CYS 8 HB2 0.03 -0.02 0.09 -0.04 2.97 3.04 1m2cA14 CYS 8 HB3 0.04 0.16 0.13 -0.04 2.97 3.25 1m2cA14 HIS 9 H 0.14 0.08 -0.59 -0.55 8.41 7.49 1m2cA14 HIS 9 HA 0.03 0.02 0.53 -0.75 4.63 4.46 1m2cA14 HIS 9 HB2 0.01 0.23 0.06 -0.04 3.26 3.52 1m2cA14 HIS 9 HB3 0.01 0.09 -0.02 -0.04 3.20 3.24 1m2cA14 HIS 9 HD2 0.01 -0.11 -0.35 -0.04 6.97 6.48 1m2cA14 HIS 9 HE1 0.01 -0.00 0.00 -0.04 7.75 7.71 1m2cA14 LEU 10 H 0.15 0.15 -0.35 -0.55 8.37 7.78 1m2cA14 LEU 10 HA 0.12 0.02 0.33 -0.75 4.35 4.07 1m2cA14 LEU 10 HB2 0.00 0.06 0.16 -0.04 1.64 1.82 1m2cA14 LEU 10 HB3 -0.01 -0.06 0.09 -0.04 1.64 1.62 1m2cA14 LEU 10 HG -0.17 0.13 0.01 -0.04 1.64 1.57 1m2cA14 LEU 10 HD13 -0.14 -0.02 0.02 -0.04 0.93 0.75 1m2cA14 LEU 10 HD23 -0.07 -0.01 -0.03 -0.04 0.89 0.73 1m2cA14 GLU 11 H -0.01 0.46 0.07 -0.55 8.60 8.57 1m2cA14 GLU 11 HA -0.15 0.05 0.55 -0.75 4.29 3.99 1m2cA14 GLU 11 HB2 -0.24 0.00 -0.02 -0.04 2.09 1.80 1m2cA14 GLU 11 HB3 -0.06 0.03 0.08 -0.04 1.99 1.99 1m2cA14 GLU 11 HG2 0.03 0.01 -0.15 -0.04 2.34 2.18 1m2cA14 GLU 11 HG3 -0.01 0.05 -0.26 -0.04 2.34 2.08 1m2cA14 HIS 12 H -0.03 0.18 -0.70 -0.55 8.41 7.32 1m2cA14 HIS 12 HA 0.02 0.14 0.63 -0.75 4.63 4.67 1m2cA14 HIS 12 HB2 0.00 0.10 0.05 -0.04 3.26 3.38 1m2cA14 HIS 12 HB3 0.00 -0.07 0.12 -0.04 3.20 3.21 1m2cA14 HIS 12 HD2 0.01 -0.02 0.05 -0.04 6.97 6.96 1m2cA14 HIS 12 HE1 0.00 -0.02 -0.07 -0.04 7.75 7.61 1m2cA14 SER 13 H 0.03 0.32 -0.25 -0.55 8.46 8.01 1m2cA14 SER 13 HA 0.16 0.29 0.10 -0.75 4.49 4.29 1m2cA14 SER 13 HB2 0.06 0.02 0.04 -0.04 3.95 4.03 1m2cA14 SER 13 HB3 0.04 0.22 0.16 -0.04 3.93 4.31 1m2cA14 ASN 14 H 0.06 0.12 0.04 -0.55 8.53 8.20 1m2cA14 ASN 14 HA 0.04 0.09 0.53 -0.75 4.76 4.67 1m2cA14 ASN 14 HB2 0.04 -0.01 -0.02 -0.04 2.88 2.85 1m2cA14 ASN 14 HB3 0.03 0.03 0.02 -0.04 2.79 2.84 1m2cA14 ASN 14 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 1m2cA14 ASN 14 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1m2cA14 LEU 15 H 0.07 0.11 -0.57 -0.55 8.37 7.43 1m2cA14 LEU 15 HA 0.01 0.09 0.52 -0.75 4.35 4.22 1m2cA14 LEU 15 HB2 0.06 0.13 0.06 -0.04 1.64 1.85 1m2cA14 LEU 15 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 1m2cA14 LEU 15 HG 0.03 -0.01 -0.16 -0.04 1.64 1.46 1m2cA14 LEU 15 HD13 0.14 -0.04 -0.09 -0.04 0.93 0.90 1m2cA14 LEU 15 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1m2cA14 CYS 16 H 0.01 0.36 -0.05 -0.55 8.50 8.26 1m2cA14 CYS 16 HA -0.14 0.07 0.60 -0.75 4.58 4.37 1m2cA14 CYS 16 HB2 -0.25 0.20 0.14 -0.04 2.97 3.03 1m2cA14 CYS 16 HB3 -0.79 0.01 0.14 -0.04 2.97 2.29