============================================================================= 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 12.595 21.379 -7.496 -99.200 -91.000 HIS 12 0.900 21.985 22.822 -8.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA10 GLY 1 HA2 0.02 -0.12 -0.02 -0.51 4.01 3.38 1m2cA10 GLY 1 HA3 0.02 -0.01 0.07 -0.51 4.01 3.58 1m2cA10 CYS 2 H -0.00 0.14 0.05 -0.55 8.50 8.14 1m2cA10 CYS 2 HA 0.03 0.07 0.29 -0.75 4.58 4.21 1m2cA10 CYS 2 HB2 0.02 0.06 0.02 -0.04 2.97 3.02 1m2cA10 CYS 2 HB3 -0.00 0.06 0.11 -0.04 2.97 3.09 1m2cA10 CYS 3 H -0.03 0.18 0.03 -0.55 8.50 8.13 1m2cA10 CYS 3 HA -0.14 0.05 0.54 -0.75 4.58 4.28 1m2cA10 CYS 3 HB2 -0.08 -0.01 0.08 -0.04 2.97 2.91 1m2cA10 CYS 3 HB3 -0.21 0.11 0.03 -0.04 2.97 2.87 1m2cA10 SER 4 H -0.00 -0.01 -0.43 -0.55 8.46 7.47 1m2cA10 SER 4 HA 0.05 0.14 0.58 -0.75 4.49 4.50 1m2cA10 SER 4 HB2 0.02 0.01 0.09 -0.04 3.95 4.03 1m2cA10 SER 4 HB3 0.01 -0.02 0.01 -0.04 3.93 3.88 1m2cA10 ASN 5 H 0.06 0.27 -0.49 -0.55 8.53 7.82 1m2cA10 ASN 5 HA 0.05 0.17 0.59 -0.75 4.76 4.81 1m2cA10 ASN 5 HB2 0.06 0.04 0.07 -0.04 2.88 3.02 1m2cA10 ASN 5 HB3 0.05 -0.16 0.09 -0.04 2.79 2.72 1m2cA10 ASN 5 HD21 0.03 -0.14 0.07 -0.04 7.03 6.95 1m2cA10 ASN 5 HD22 0.02 0.05 0.04 -0.04 7.74 7.82 1m2cA10 PRO 6 HA -0.05 0.20 0.54 -0.51 4.44 4.62 1m2cA10 PRO 6 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 1m2cA10 PRO 6 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 1m2cA10 PRO 6 HG2 0.01 -0.12 0.15 -0.04 2.03 2.03 1m2cA10 PRO 6 HG3 0.00 0.10 0.09 -0.04 2.03 2.18 1m2cA10 PRO 6 HD2 0.03 0.09 0.22 -0.04 3.68 3.97 1m2cA10 PRO 6 HD3 0.02 0.23 0.13 -0.04 3.65 4.00 1m2cA10 VAL 7 H 0.03 0.17 -0.02 -0.55 8.24 7.87 1m2cA10 VAL 7 HA 0.00 0.16 0.23 -0.75 4.13 3.77 1m2cA10 VAL 7 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 1m2cA10 VAL 7 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1m2cA10 VAL 7 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1m2cA10 CYS 8 H 0.06 0.15 0.03 -0.55 8.50 8.19 1m2cA10 CYS 8 HA 0.05 0.13 0.64 -0.75 4.58 4.63 1m2cA10 CYS 8 HB2 0.10 0.04 0.07 -0.04 2.97 3.15 1m2cA10 CYS 8 HB3 0.05 0.00 0.07 -0.04 2.97 3.06 1m2cA10 HIS 9 H 0.16 0.10 -0.47 -0.55 8.41 7.66 1m2cA10 HIS 9 HA 0.07 0.02 0.40 -0.75 4.63 4.36 1m2cA10 HIS 9 HB2 0.03 0.23 0.04 -0.04 3.26 3.51 1m2cA10 HIS 9 HB3 0.02 0.05 -0.16 -0.04 3.20 3.06 1m2cA10 HIS 9 HD2 0.02 -0.13 -0.45 -0.04 6.97 6.37 1m2cA10 HIS 9 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 1m2cA10 LEU 10 H 0.17 0.11 -0.52 -0.55 8.37 7.58 1m2cA10 LEU 10 HA 0.11 0.02 0.44 -0.75 4.35 4.16 1m2cA10 LEU 10 HB2 -0.01 0.07 0.18 -0.04 1.64 1.83 1m2cA10 LEU 10 HB3 -0.02 -0.05 0.09 -0.04 1.64 1.62 1m2cA10 LEU 10 HG -0.27 0.14 0.01 -0.04 1.64 1.48 1m2cA10 LEU 10 HD13 -0.16 -0.02 0.02 -0.04 0.93 0.73 1m2cA10 LEU 10 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 1m2cA10 GLU 11 H -0.04 0.43 0.10 -0.55 8.60 8.54 1m2cA10 GLU 11 HA -0.18 0.02 0.52 -0.75 4.29 3.91 1m2cA10 GLU 11 HB2 -0.13 0.02 0.06 -0.04 2.09 2.00 1m2cA10 GLU 11 HB3 -0.72 0.06 -0.14 -0.04 1.99 1.15 1m2cA10 GLU 11 HG2 -0.15 -0.00 0.05 -0.04 2.34 2.20 1m2cA10 GLU 11 HG3 -0.07 0.01 0.02 -0.04 2.34 2.25 1m2cA10 HIS 12 H -0.04 0.32 -0.80 -0.55 8.41 7.34 1m2cA10 HIS 12 HA 0.02 0.13 0.66 -0.75 4.63 4.68 1m2cA10 HIS 12 HB2 0.00 0.11 0.15 -0.04 3.26 3.48 1m2cA10 HIS 12 HB3 0.00 -0.08 0.16 -0.04 3.20 3.24 1m2cA10 HIS 12 HD2 0.00 0.01 -0.03 -0.04 6.97 6.91 1m2cA10 HIS 12 HE1 0.01 -0.05 -0.05 -0.04 7.75 7.61 1m2cA10 SER 13 H 0.03 0.39 -0.20 -0.55 8.46 8.13 1m2cA10 SER 13 HA 0.13 0.22 0.29 -0.75 4.49 4.38 1m2cA10 SER 13 HB2 0.06 0.01 0.10 -0.04 3.95 4.07 1m2cA10 SER 13 HB3 0.04 0.16 0.19 -0.04 3.93 4.28 1m2cA10 ASN 14 H 0.05 0.12 -0.14 -0.55 8.53 8.01 1m2cA10 ASN 14 HA 0.03 0.10 0.58 -0.75 4.76 4.72 1m2cA10 ASN 14 HB2 0.03 -0.02 0.09 -0.04 2.88 2.94 1m2cA10 ASN 14 HB3 0.04 0.01 -0.03 -0.04 2.79 2.77 1m2cA10 ASN 14 HD21 0.02 0.04 -0.15 -0.04 7.03 6.90 1m2cA10 ASN 14 HD22 0.01 -0.01 -0.00 -0.04 7.74 7.70 1m2cA10 LEU 15 H 0.07 0.32 -0.50 -0.55 8.37 7.71 1m2cA10 LEU 15 HA 0.01 0.11 0.78 -0.75 4.35 4.50 1m2cA10 LEU 15 HB2 0.05 0.13 0.10 -0.04 1.64 1.87 1m2cA10 LEU 15 HB3 -0.02 -0.04 0.10 -0.04 1.64 1.64 1m2cA10 LEU 15 HG 0.07 -0.08 -0.03 -0.04 1.64 1.56 1m2cA10 LEU 15 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.82 1m2cA10 LEU 15 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1m2cA10 CYS 16 H 0.02 0.24 -0.15 -0.55 8.50 8.06 1m2cA10 CYS 16 HA -0.10 0.14 0.61 -0.75 4.58 4.47 1m2cA10 CYS 16 HB2 -0.20 0.18 0.03 -0.04 2.97 2.93 1m2cA10 CYS 16 HB3 -0.72 -0.00 0.05 -0.04 2.97 2.26