============================================================================= 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 12.327 21.875 -6.703 -99.200 -91.000 HIS 12 0.900 23.039 24.318 -7.943 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m2cA1 GLY 1 HA2 0.03 -0.09 0.13 -0.51 4.01 3.57 1m2cA1 GLY 1 HA3 0.02 -0.02 0.13 -0.51 4.01 3.63 1m2cA1 CYS 2 H 0.00 0.12 0.04 -0.55 8.50 8.11 1m2cA1 CYS 2 HA 0.03 0.01 0.28 -0.75 4.58 4.14 1m2cA1 CYS 2 HB2 0.01 0.04 0.05 -0.04 2.97 3.03 1m2cA1 CYS 2 HB3 0.01 0.07 0.07 -0.04 2.97 3.07 1m2cA1 CYS 3 H -0.03 0.18 -0.00 -0.55 8.50 8.11 1m2cA1 CYS 3 HA -0.22 0.04 0.34 -0.75 4.58 3.99 1m2cA1 CYS 3 HB2 -0.11 0.20 0.18 -0.04 2.97 3.20 1m2cA1 CYS 3 HB3 -0.05 -0.02 0.05 -0.04 2.97 2.90 1m2cA1 SER 4 H 0.01 0.01 -0.51 -0.55 8.46 7.43 1m2cA1 SER 4 HA 0.06 0.09 0.48 -0.75 4.49 4.36 1m2cA1 SER 4 HB2 0.02 0.00 0.03 -0.04 3.95 3.97 1m2cA1 SER 4 HB3 0.02 -0.03 -0.02 -0.04 3.93 3.86 1m2cA1 ASN 5 H 0.06 0.38 -0.19 -0.55 8.53 8.23 1m2cA1 ASN 5 HA 0.04 0.18 0.76 -0.75 4.76 4.98 1m2cA1 ASN 5 HB2 0.05 0.02 0.21 -0.04 2.88 3.11 1m2cA1 ASN 5 HB3 0.04 -0.27 0.03 -0.04 2.79 2.55 1m2cA1 ASN 5 HD21 0.02 -0.12 0.08 -0.04 7.03 6.97 1m2cA1 ASN 5 HD22 0.02 0.03 0.04 -0.04 7.74 7.78 1m2cA1 PRO 6 HA -0.08 0.16 0.31 -0.51 4.44 4.32 1m2cA1 PRO 6 HB2 -0.08 0.03 0.05 -0.04 2.28 2.24 1m2cA1 PRO 6 HB3 -0.07 0.08 0.08 -0.04 2.02 2.07 1m2cA1 PRO 6 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.05 1m2cA1 PRO 6 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 1m2cA1 PRO 6 HD2 0.01 0.06 0.20 -0.04 3.68 3.91 1m2cA1 PRO 6 HD3 0.02 0.29 0.17 -0.04 3.65 4.09 1m2cA1 VAL 7 H 0.02 0.09 -0.34 -0.55 8.24 7.46 1m2cA1 VAL 7 HA 0.01 0.13 0.60 -0.75 4.13 4.12 1m2cA1 VAL 7 HB 0.01 -0.02 0.10 -0.04 2.12 2.18 1m2cA1 VAL 7 HG13 0.01 0.02 -0.07 -0.04 0.97 0.88 1m2cA1 VAL 7 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.91 1m2cA1 CYS 8 H 0.05 0.10 -0.04 -0.55 8.50 8.06 1m2cA1 CYS 8 HA 0.06 0.08 0.51 -0.75 4.58 4.48 1m2cA1 CYS 8 HB2 0.04 -0.00 0.11 -0.04 2.97 3.07 1m2cA1 CYS 8 HB3 0.05 0.12 0.16 -0.04 2.97 3.26 1m2cA1 HIS 9 H 0.15 0.35 -0.37 -0.55 8.41 7.99 1m2cA1 HIS 9 HA 0.03 -0.01 0.15 -0.75 4.63 4.03 1m2cA1 HIS 9 HB2 0.01 0.16 0.02 -0.04 3.26 3.42 1m2cA1 HIS 9 HB3 0.01 0.03 -0.07 -0.04 3.20 3.12 1m2cA1 HIS 9 HD2 0.01 0.23 -0.02 -0.04 6.97 7.15 1m2cA1 HIS 9 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.66 1m2cA1 LEU 10 H 0.13 0.25 -0.67 -0.55 8.37 7.52 1m2cA1 LEU 10 HA 0.13 0.04 0.51 -0.75 4.35 4.28 1m2cA1 LEU 10 HB2 0.01 0.07 0.19 -0.04 1.64 1.87 1m2cA1 LEU 10 HB3 0.00 -0.05 0.06 -0.04 1.64 1.61 1m2cA1 LEU 10 HG -0.12 0.09 -0.02 -0.04 1.64 1.55 1m2cA1 LEU 10 HD13 -0.10 -0.02 0.02 -0.04 0.93 0.79 1m2cA1 LEU 10 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1m2cA1 GLU 11 H 0.00 0.46 0.07 -0.55 8.60 8.59 1m2cA1 GLU 11 HA -0.14 0.02 0.50 -0.75 4.29 3.92 1m2cA1 GLU 11 HB2 0.02 0.10 0.05 -0.04 2.09 2.21 1m2cA1 GLU 11 HB3 -0.07 0.00 -0.07 -0.04 1.99 1.81 1m2cA1 GLU 11 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.27 1m2cA1 GLU 11 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 1m2cA1 HIS 12 H 0.01 0.21 -0.89 -0.55 8.41 7.19 1m2cA1 HIS 12 HA 0.01 0.12 0.41 -0.75 4.63 4.42 1m2cA1 HIS 12 HB2 0.00 0.07 0.08 -0.04 3.26 3.37 1m2cA1 HIS 12 HB3 -0.00 -0.09 0.12 -0.04 3.20 3.19 1m2cA1 HIS 12 HD2 0.00 -0.05 0.08 -0.04 6.97 6.95 1m2cA1 HIS 12 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.63 1m2cA1 SER 13 H 0.01 0.41 -0.12 -0.55 8.46 8.22 1m2cA1 SER 13 HA 0.04 0.38 0.58 -0.75 4.49 4.74 1m2cA1 SER 13 HB2 0.06 0.15 0.21 -0.04 3.95 4.33 1m2cA1 SER 13 HB3 0.03 -0.02 0.12 -0.04 3.93 4.03 1m2cA1 ASN 14 H 0.04 0.13 -0.17 -0.55 8.53 7.99 1m2cA1 ASN 14 HA 0.01 0.08 0.55 -0.75 4.76 4.66 1m2cA1 ASN 14 HB2 0.02 0.04 0.02 -0.04 2.88 2.92 1m2cA1 ASN 14 HB3 0.03 -0.00 0.09 -0.04 2.79 2.87 1m2cA1 ASN 14 HD21 0.03 0.01 -0.08 -0.04 7.03 6.95 1m2cA1 ASN 14 HD22 0.09 0.01 -0.04 -0.04 7.74 7.75 1m2cA1 LEU 15 H 0.04 0.18 -0.58 -0.55 8.37 7.47 1m2cA1 LEU 15 HA -0.01 0.12 0.65 -0.75 4.35 4.36 1m2cA1 LEU 15 HB2 0.05 0.17 0.10 -0.04 1.64 1.92 1m2cA1 LEU 15 HB3 -0.01 -0.06 0.14 -0.04 1.64 1.66 1m2cA1 LEU 15 HG 0.04 -0.08 -0.05 -0.04 1.64 1.51 1m2cA1 LEU 15 HD13 -0.12 -0.00 0.01 -0.04 0.93 0.78 1m2cA1 LEU 15 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 1m2cA1 CYS 16 H -0.07 0.19 -0.26 -0.55 8.50 7.82 1m2cA1 CYS 16 HA -0.16 0.10 0.54 -0.75 4.58 4.31 1m2cA1 CYS 16 HB2 -0.60 -0.04 0.10 -0.04 2.97 2.39 1m2cA1 CYS 16 HB3 -0.54 0.09 0.12 -0.04 2.97 2.60