============================================================================= 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 12.366 21.351 -7.012 -99.200 -91.000 HIS 12 0.900 22.305 22.767 -8.634 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA2 GLY 1 HA2 -0.00 0.01 0.11 -0.51 4.01 3.62 1m2cA2 GLY 1 HA3 -0.01 -0.03 0.19 -0.51 4.01 3.65 1m2cA2 CYS 2 H -0.01 0.16 0.05 -0.55 8.50 8.15 1m2cA2 CYS 2 HA 0.03 0.10 0.38 -0.75 4.58 4.33 1m2cA2 CYS 2 HB2 0.00 0.02 0.01 -0.04 2.97 2.97 1m2cA2 CYS 2 HB3 -0.02 0.03 0.08 -0.04 2.97 3.02 1m2cA2 CYS 3 H -0.01 0.10 -0.05 -0.55 8.50 8.00 1m2cA2 CYS 3 HA -0.11 0.04 0.51 -0.75 4.58 4.27 1m2cA2 CYS 3 HB2 -0.08 0.11 0.02 -0.04 2.97 2.99 1m2cA2 CYS 3 HB3 -0.06 -0.05 0.04 -0.04 2.97 2.86 1m2cA2 SER 4 H 0.00 0.10 -0.72 -0.55 8.46 7.30 1m2cA2 SER 4 HA 0.04 0.10 0.61 -0.75 4.49 4.48 1m2cA2 SER 4 HB2 0.02 -0.07 0.13 -0.04 3.95 3.98 1m2cA2 SER 4 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 1m2cA2 ASN 5 H 0.08 0.36 -0.33 -0.55 8.53 8.09 1m2cA2 ASN 5 HA 0.05 0.11 0.69 -0.75 4.76 4.86 1m2cA2 ASN 5 HB2 0.06 0.19 0.16 -0.04 2.88 3.25 1m2cA2 ASN 5 HB3 0.07 -0.30 -0.03 -0.04 2.79 2.48 1m2cA2 ASN 5 HD21 0.04 -0.19 0.07 -0.04 7.03 6.90 1m2cA2 ASN 5 HD22 0.03 0.03 0.03 -0.04 7.74 7.78 1m2cA2 PRO 6 HA -0.10 0.20 0.57 -0.51 4.44 4.59 1m2cA2 PRO 6 HB2 -0.04 0.04 0.06 -0.04 2.28 2.30 1m2cA2 PRO 6 HB3 -0.03 0.10 0.10 -0.04 2.02 2.15 1m2cA2 PRO 6 HG2 -0.00 -0.15 0.18 -0.04 2.03 2.02 1m2cA2 PRO 6 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 1m2cA2 PRO 6 HD2 0.02 0.07 0.24 -0.04 3.68 3.97 1m2cA2 PRO 6 HD3 0.02 0.24 0.18 -0.04 3.65 4.05 1m2cA2 VAL 7 H 0.00 0.17 0.07 -0.55 8.24 7.92 1m2cA2 VAL 7 HA -0.03 0.16 0.30 -0.75 4.13 3.81 1m2cA2 VAL 7 HB 0.01 -0.04 0.17 -0.04 2.12 2.22 1m2cA2 VAL 7 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1m2cA2 VAL 7 HG23 -0.01 0.03 0.01 -0.04 0.95 0.94 1m2cA2 CYS 8 H 0.05 0.13 0.05 -0.55 8.50 8.18 1m2cA2 CYS 8 HA 0.08 0.09 0.54 -0.75 4.58 4.54 1m2cA2 CYS 8 HB2 0.13 0.04 0.07 -0.04 2.97 3.16 1m2cA2 CYS 8 HB3 0.07 -0.01 0.09 -0.04 2.97 3.07 1m2cA2 HIS 9 H 0.17 0.04 -0.55 -0.55 8.41 7.52 1m2cA2 HIS 9 HA 0.06 0.04 0.37 -0.75 4.63 4.34 1m2cA2 HIS 9 HB2 0.02 0.14 0.09 -0.04 3.26 3.48 1m2cA2 HIS 9 HB3 0.02 0.02 -0.25 -0.04 3.20 2.94 1m2cA2 HIS 9 HD2 0.02 -0.11 -0.50 -0.04 6.97 6.33 1m2cA2 HIS 9 HE1 0.01 -0.06 0.02 -0.04 7.75 7.67 1m2cA2 LEU 10 H 0.10 0.23 -0.51 -0.55 8.37 7.64 1m2cA2 LEU 10 HA 0.11 0.08 0.52 -0.75 4.35 4.30 1m2cA2 LEU 10 HB2 -0.04 0.05 0.18 -0.04 1.64 1.79 1m2cA2 LEU 10 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.60 1m2cA2 LEU 10 HG -0.37 0.14 -0.02 -0.04 1.64 1.36 1m2cA2 LEU 10 HD13 -0.15 -0.02 0.01 -0.04 0.93 0.73 1m2cA2 LEU 10 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1m2cA2 GLU 11 H -0.02 0.42 0.08 -0.55 8.60 8.54 1m2cA2 GLU 11 HA -0.15 0.04 0.53 -0.75 4.29 3.96 1m2cA2 GLU 11 HB2 -0.05 0.07 0.04 -0.04 2.09 2.11 1m2cA2 GLU 11 HB3 -0.38 0.02 -0.09 -0.04 1.99 1.50 1m2cA2 GLU 11 HG2 -0.08 -0.00 0.03 -0.04 2.34 2.25 1m2cA2 GLU 11 HG3 -0.04 0.02 0.01 -0.04 2.34 2.29 1m2cA2 HIS 12 H -0.00 0.16 -1.01 -0.55 8.41 7.01 1m2cA2 HIS 12 HA 0.02 0.12 0.61 -0.75 4.63 4.62 1m2cA2 HIS 12 HB2 0.02 0.15 0.09 -0.04 3.26 3.49 1m2cA2 HIS 12 HB3 0.01 -0.08 0.12 -0.04 3.20 3.20 1m2cA2 HIS 12 HD2 0.01 -0.02 0.02 -0.04 6.97 6.94 1m2cA2 HIS 12 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.60 1m2cA2 SER 13 H 0.02 0.31 -0.30 -0.55 8.46 7.95 1m2cA2 SER 13 HA 0.10 0.33 0.32 -0.75 4.49 4.49 1m2cA2 SER 13 HB2 0.06 -0.00 0.08 -0.04 3.95 4.05 1m2cA2 SER 13 HB3 0.05 0.20 0.19 -0.04 3.93 4.33 1m2cA2 ASN 14 H 0.03 0.13 -0.01 -0.55 8.53 8.14 1m2cA2 ASN 14 HA 0.02 0.07 0.53 -0.75 4.76 4.62 1m2cA2 ASN 14 HB2 0.02 0.01 0.10 -0.04 2.88 2.97 1m2cA2 ASN 14 HB3 0.04 -0.02 0.00 -0.04 2.79 2.76 1m2cA2 ASN 14 HD21 0.03 0.00 -0.20 -0.04 7.03 6.83 1m2cA2 ASN 14 HD22 0.02 -0.00 -0.09 -0.04 7.74 7.62 1m2cA2 LEU 15 H 0.05 0.16 -0.58 -0.55 8.37 7.45 1m2cA2 LEU 15 HA -0.00 0.11 0.57 -0.75 4.35 4.28 1m2cA2 LEU 15 HB2 0.07 0.15 0.09 -0.04 1.64 1.90 1m2cA2 LEU 15 HB3 -0.00 -0.04 0.13 -0.04 1.64 1.68 1m2cA2 LEU 15 HG 0.02 0.00 -0.19 -0.04 1.64 1.44 1m2cA2 LEU 15 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.91 1m2cA2 LEU 15 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1m2cA2 CYS 16 H -0.02 0.21 -0.29 -0.55 8.50 7.85 1m2cA2 CYS 16 HA -0.15 0.10 0.35 -0.75 4.58 4.13 1m2cA2 CYS 16 HB2 -0.33 0.09 0.11 -0.04 2.97 2.81 1m2cA2 CYS 16 HB3 -0.36 -0.03 0.08 -0.04 2.97 2.62