============================================================================= 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 12.520 21.233 -7.255 -99.200 -91.000 HIS 12 0.900 22.338 22.827 -8.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA3 GLY 1 HA2 -0.01 -0.01 0.15 -0.51 4.01 3.63 1m2cA3 GLY 1 HA3 -0.01 -0.02 0.16 -0.51 4.01 3.62 1m2cA3 CYS 2 H -0.01 0.16 0.07 -0.55 8.50 8.16 1m2cA3 CYS 2 HA 0.01 0.11 0.39 -0.75 4.58 4.34 1m2cA3 CYS 2 HB2 0.01 0.04 0.03 -0.04 2.97 3.01 1m2cA3 CYS 2 HB3 -0.01 0.02 0.10 -0.04 2.97 3.04 1m2cA3 CYS 3 H -0.05 0.09 -0.02 -0.55 8.50 7.98 1m2cA3 CYS 3 HA -0.28 0.05 0.53 -0.75 4.58 4.13 1m2cA3 CYS 3 HB2 -0.08 -0.07 0.04 -0.04 2.97 2.82 1m2cA3 CYS 3 HB3 -0.16 0.12 -0.04 -0.04 2.97 2.84 1m2cA3 SER 4 H -0.03 0.01 -0.54 -0.55 8.46 7.35 1m2cA3 SER 4 HA 0.02 0.08 0.49 -0.75 4.49 4.32 1m2cA3 SER 4 HB2 0.01 -0.04 0.10 -0.04 3.95 3.98 1m2cA3 SER 4 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 1m2cA3 ASN 5 H 0.03 0.21 -0.42 -0.55 8.53 7.81 1m2cA3 ASN 5 HA 0.05 0.14 0.75 -0.75 4.76 4.95 1m2cA3 ASN 5 HB2 0.06 -0.02 0.14 -0.04 2.88 3.02 1m2cA3 ASN 5 HB3 0.05 -0.15 0.11 -0.04 2.79 2.75 1m2cA3 ASN 5 HD21 0.03 -0.14 0.06 -0.04 7.03 6.95 1m2cA3 ASN 5 HD22 0.02 0.04 0.02 -0.04 7.74 7.77 1m2cA3 PRO 6 HA 0.01 0.20 0.47 -0.51 4.44 4.61 1m2cA3 PRO 6 HB2 -0.03 0.02 0.06 -0.04 2.28 2.28 1m2cA3 PRO 6 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 1m2cA3 PRO 6 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 1m2cA3 PRO 6 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1m2cA3 PRO 6 HD2 0.04 0.05 0.23 -0.04 3.68 3.95 1m2cA3 PRO 6 HD3 0.04 0.24 0.19 -0.04 3.65 4.09 1m2cA3 VAL 7 H 0.06 0.11 -0.26 -0.55 8.24 7.60 1m2cA3 VAL 7 HA 0.02 0.20 0.39 -0.75 4.13 3.98 1m2cA3 VAL 7 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 1m2cA3 VAL 7 HG13 0.01 0.02 -0.09 -0.04 0.97 0.88 1m2cA3 VAL 7 HG23 0.01 0.02 -0.07 -0.04 0.95 0.86 1m2cA3 CYS 8 H 0.07 0.15 0.09 -0.55 8.50 8.26 1m2cA3 CYS 8 HA 0.07 0.11 0.75 -0.75 4.58 4.76 1m2cA3 CYS 8 HB2 0.14 0.04 0.08 -0.04 2.97 3.18 1m2cA3 CYS 8 HB3 0.07 0.01 0.09 -0.04 2.97 3.09 1m2cA3 HIS 9 H 0.15 0.11 -0.30 -0.55 8.41 7.82 1m2cA3 HIS 9 HA 0.05 0.04 0.38 -0.75 4.63 4.35 1m2cA3 HIS 9 HB2 0.02 0.29 0.18 -0.04 3.26 3.72 1m2cA3 HIS 9 HB3 0.02 -0.17 -0.30 -0.04 3.20 2.71 1m2cA3 HIS 9 HD2 0.02 -0.13 -0.40 -0.04 6.97 6.41 1m2cA3 HIS 9 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1m2cA3 LEU 10 H 0.19 0.06 -0.62 -0.55 8.37 7.46 1m2cA3 LEU 10 HA 0.09 0.06 0.51 -0.75 4.35 4.25 1m2cA3 LEU 10 HB2 -0.02 0.12 0.21 -0.04 1.64 1.90 1m2cA3 LEU 10 HB3 -0.03 -0.05 0.11 -0.04 1.64 1.63 1m2cA3 LEU 10 HG -0.33 0.08 -0.06 -0.04 1.64 1.28 1m2cA3 LEU 10 HD13 -0.17 -0.00 0.06 -0.04 0.93 0.77 1m2cA3 LEU 10 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1m2cA3 GLU 11 H -0.02 0.50 0.10 -0.55 8.60 8.62 1m2cA3 GLU 11 HA -0.16 0.05 0.58 -0.75 4.29 4.01 1m2cA3 GLU 11 HB2 -0.13 0.10 0.06 -0.04 2.09 2.08 1m2cA3 GLU 11 HB3 -0.55 0.00 -0.09 -0.04 1.99 1.31 1m2cA3 GLU 11 HG2 -0.09 -0.01 0.04 -0.04 2.34 2.24 1m2cA3 GLU 11 HG3 -0.04 0.07 0.02 -0.04 2.34 2.34 1m2cA3 HIS 12 H -0.04 0.19 -0.90 -0.55 8.41 7.12 1m2cA3 HIS 12 HA 0.02 0.14 0.71 -0.75 4.63 4.74 1m2cA3 HIS 12 HB2 0.01 0.13 0.13 -0.04 3.26 3.50 1m2cA3 HIS 12 HB3 0.00 -0.09 0.12 -0.04 3.20 3.19 1m2cA3 HIS 12 HD2 0.01 -0.01 -0.00 -0.04 6.97 6.92 1m2cA3 HIS 12 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.62 1m2cA3 SER 13 H 0.02 0.28 -0.34 -0.55 8.46 7.87 1m2cA3 SER 13 HA 0.12 0.32 0.21 -0.75 4.49 4.39 1m2cA3 SER 13 HB2 0.05 0.01 0.06 -0.04 3.95 4.03 1m2cA3 SER 13 HB3 0.04 0.19 0.12 -0.04 3.93 4.24 1m2cA3 ASN 14 H 0.04 0.12 0.00 -0.55 8.53 8.15 1m2cA3 ASN 14 HA 0.03 0.09 0.60 -0.75 4.76 4.73 1m2cA3 ASN 14 HB2 0.02 0.00 0.11 -0.04 2.88 2.97 1m2cA3 ASN 14 HB3 0.03 -0.02 0.03 -0.04 2.79 2.80 1m2cA3 ASN 14 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 1m2cA3 ASN 14 HD22 0.02 -0.00 0.04 -0.04 7.74 7.76 1m2cA3 LEU 15 H 0.06 0.13 -0.51 -0.55 8.37 7.50 1m2cA3 LEU 15 HA 0.01 0.08 0.47 -0.75 4.35 4.16 1m2cA3 LEU 15 HB2 0.07 0.21 0.07 -0.04 1.64 1.94 1m2cA3 LEU 15 HB3 0.00 -0.04 0.06 -0.04 1.64 1.63 1m2cA3 LEU 15 HG 0.06 0.00 -0.01 -0.04 1.64 1.66 1m2cA3 LEU 15 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1m2cA3 LEU 15 HD23 0.09 -0.05 -0.13 -0.04 0.89 0.76 1m2cA3 CYS 16 H 0.02 0.29 -0.12 -0.55 8.50 8.14 1m2cA3 CYS 16 HA -0.12 0.10 0.59 -0.75 4.58 4.40 1m2cA3 CYS 16 HB2 -0.16 0.20 0.09 -0.04 2.97 3.06 1m2cA3 CYS 16 HB3 -0.76 0.02 0.11 -0.04 2.97 2.31