============================================================================= 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. TYR 14 0.840 5.047 3.425 -7.949 -99.200 -91.000 TYR 19 0.840 -3.510 -2.784 -5.068 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mhiA16 GLY 1 H -0.23 0.00 0.10 -0.55 8.43 7.76 1mhiA16 GLY 1 HA2 -0.63 -0.02 0.12 -0.51 4.01 2.96 1mhiA16 GLY 1 HA3 -1.56 0.02 0.12 -0.51 4.01 2.09 1mhiA16 ILE 2 H -1.30 0.17 0.03 -0.55 8.25 6.60 1mhiA16 ILE 2 HA 0.05 0.11 0.44 -0.75 4.18 4.02 1mhiA16 ILE 2 HB -0.09 0.02 0.33 -0.04 1.89 2.11 1mhiA16 ILE 2 HG12 0.25 0.03 0.01 -0.04 1.49 1.73 1mhiA16 ILE 2 HG13 -0.22 -0.16 -0.67 -0.04 1.21 0.12 1mhiA16 ILE 2 HG23 0.02 0.00 -0.04 -0.04 0.93 0.88 1mhiA16 ILE 2 HD13 0.01 0.02 -0.03 -0.04 0.88 0.83 1mhiA16 VAL 3 H -0.17 0.77 0.02 -0.55 8.24 8.31 1mhiA16 VAL 3 HA -0.05 0.02 0.24 -0.75 4.13 3.58 1mhiA16 VAL 3 HB -0.11 0.24 0.13 -0.04 2.12 2.34 1mhiA16 VAL 3 HG13 -0.14 -0.05 -0.30 -0.04 0.97 0.44 1mhiA16 VAL 3 HG23 -0.05 0.01 0.01 -0.04 0.95 0.88 1mhiA16 GLU 4 H -0.03 0.21 0.06 -0.55 8.60 8.29 1mhiA16 GLU 4 HA -0.01 0.05 0.30 -0.75 4.29 3.87 1mhiA16 GLU 4 HB2 -0.02 0.07 -0.28 -0.04 2.09 1.82 1mhiA16 GLU 4 HB3 -0.01 0.05 0.08 -0.04 1.99 2.06 1mhiA16 GLU 4 HG2 -0.01 0.05 -0.00 -0.04 2.34 2.34 1mhiA16 GLU 4 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 1mhiA16 GLN 5 H -0.01 0.51 -0.61 -0.55 8.47 7.80 1mhiA16 GLN 5 HA 0.02 0.03 0.89 -0.75 4.36 4.54 1mhiA16 GLN 5 HB2 0.03 0.07 0.17 -0.04 2.15 2.38 1mhiA16 GLN 5 HB3 0.04 0.14 0.08 -0.04 2.02 2.24 1mhiA16 GLN 5 HG2 0.02 0.04 -0.08 -0.04 2.40 2.33 1mhiA16 GLN 5 HG3 0.00 -0.01 -0.20 -0.04 2.39 2.14 1mhiA16 GLN 5 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1mhiA16 GLN 5 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 1mhiA16 CYS 6 H -0.00 0.79 0.20 -0.55 8.50 8.94 1mhiA16 CYS 6 HA -0.00 0.10 0.61 -0.75 4.58 4.53 1mhiA16 CYS 6 HB2 -0.00 -0.09 0.02 -0.04 2.97 2.86 1mhiA16 CYS 6 HB3 -0.03 0.02 0.23 -0.04 2.97 3.15 1mhiA16 CYS 7 H -0.01 -0.29 -0.96 -0.55 8.50 6.70 1mhiA16 CYS 7 HA -0.01 0.22 0.51 -0.75 4.58 4.55 1mhiA16 CYS 7 HB2 -0.02 0.14 -0.25 -0.04 2.97 2.80 1mhiA16 CYS 7 HB3 -0.02 -0.29 -0.13 -0.04 2.97 2.49 1mhiA16 THR 8 H -0.00 -0.31 -0.68 -0.55 8.28 6.74 1mhiA16 THR 8 HA -0.00 0.21 0.72 -0.75 4.39 4.57 1mhiA16 THR 8 HB -0.00 0.27 0.09 -0.04 4.32 4.65 1mhiA16 THR 8 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 1mhiA16 SER 9 H 0.01 0.44 -0.08 -0.55 8.46 8.28 1mhiA16 SER 9 HA 0.01 0.07 0.67 -0.75 4.49 4.50 1mhiA16 SER 9 HB2 0.02 -0.04 0.36 -0.04 3.95 4.24 1mhiA16 SER 9 HB3 0.02 -0.00 0.13 -0.04 3.93 4.03 1mhiA16 ILE 10 H 0.02 0.27 0.12 -0.55 8.25 8.11 1mhiA16 ILE 10 HA 0.04 -0.03 0.26 -0.75 4.18 3.69 1mhiA16 ILE 10 HB 0.04 -0.00 0.07 -0.04 1.89 1.95 1mhiA16 ILE 10 HG12 0.03 0.01 0.05 -0.04 1.49 1.54 1mhiA16 ILE 10 HG13 0.02 0.05 0.15 -0.04 1.21 1.38 1mhiA16 ILE 10 HG23 0.06 -0.01 -0.04 -0.04 0.93 0.90 1mhiA16 ILE 10 HD13 0.02 -0.00 0.03 -0.04 0.88 0.88 1mhiA16 CYS 11 H 0.04 0.27 -0.17 -0.55 8.50 8.10 1mhiA16 CYS 11 HA 0.27 0.12 0.68 -0.75 4.58 4.90 1mhiA16 CYS 11 HB2 0.09 0.25 -0.23 -0.04 2.97 3.04 1mhiA16 CYS 11 HB3 0.05 -0.11 -0.63 -0.04 2.97 2.24 1mhiA16 SER 12 H 0.11 0.21 -0.01 -0.55 8.46 8.22 1mhiA16 SER 12 HA -0.28 0.19 0.91 -0.75 4.49 4.56 1mhiA16 SER 12 HB2 -0.12 0.04 -0.05 -0.04 3.95 3.78 1mhiA16 SER 12 HB3 -0.07 0.08 -0.14 -0.04 3.93 3.76 1mhiA16 LEU 13 H -0.39 0.23 0.01 -0.55 8.37 7.67 1mhiA16 LEU 13 HA -0.15 0.08 0.43 -0.75 4.35 3.96 1mhiA16 LEU 13 HB2 -0.10 0.10 0.12 -0.04 1.64 1.72 1mhiA16 LEU 13 HB3 -0.08 0.06 0.46 -0.04 1.64 2.04 1mhiA16 LEU 13 HG -0.00 -0.03 -0.12 -0.04 1.64 1.44 1mhiA16 LEU 13 HD13 -0.03 0.00 0.05 -0.04 0.93 0.92 1mhiA16 LEU 13 HD23 0.04 0.02 0.03 -0.04 0.89 0.94 1mhiA16 TYR 14 H -0.94 0.37 -0.38 -0.55 8.29 6.78 1mhiA16 TYR 14 HA -0.02 0.12 0.37 -0.75 4.56 4.28 1mhiA16 TYR 14 HB2 -0.01 0.06 -0.04 -0.04 3.06 3.03 1mhiA16 TYR 14 HB3 -0.01 0.07 0.08 -0.04 2.98 3.08 1mhiA16 TYR 14 HD2 0.01 0.04 -0.08 -0.04 7.15 7.08 1mhiA16 TYR 14 HE2 0.01 0.08 0.05 -0.04 6.85 6.95 1mhiA16 GLN 15 H -0.35 -0.06 -0.63 -0.55 8.47 6.87 1mhiA16 GLN 15 HA -0.02 0.24 0.84 -0.75 4.36 4.66 1mhiA16 GLN 15 HB2 0.18 0.03 0.12 -0.04 2.15 2.44 1mhiA16 GLN 15 HB3 0.16 0.07 -0.12 -0.04 2.02 2.09 1mhiA16 GLN 15 HG2 -0.02 0.08 -0.29 -0.04 2.40 2.14 1mhiA16 GLN 15 HG3 -0.44 -0.22 -0.39 -0.04 2.39 1.30 1mhiA16 GLN 15 HE21 0.12 -0.04 -0.02 -0.04 6.97 6.99 1mhiA16 GLN 15 HE22 0.02 0.01 -0.18 -0.04 7.69 7.50 1mhiA16 LEU 16 H -0.08 0.42 -0.26 -0.55 8.37 7.90 1mhiA16 LEU 16 HA 0.11 0.22 0.89 -0.75 4.35 4.81 1mhiA16 LEU 16 HB2 -0.07 0.05 0.23 -0.04 1.64 1.82 1mhiA16 LEU 16 HB3 -0.01 0.09 0.05 -0.04 1.64 1.72 1mhiA16 LEU 16 HG -0.03 -0.07 -0.20 -0.04 1.64 1.30 1mhiA16 LEU 16 HD13 -0.08 -0.02 0.05 -0.04 0.93 0.85 1mhiA16 LEU 16 HD23 0.02 0.04 0.04 -0.04 0.89 0.94 1mhiA16 GLU 17 H -0.06 0.33 0.12 -0.55 8.60 8.44 1mhiA16 GLU 17 HA -0.04 0.39 0.36 -0.75 4.29 4.24 1mhiA16 GLU 17 HB2 -0.04 0.06 0.02 -0.04 2.09 2.09 1mhiA16 GLU 17 HB3 -0.03 0.03 0.13 -0.04 1.99 2.08 1mhiA16 GLU 17 HG2 -0.02 0.03 0.03 -0.04 2.34 2.34 1mhiA16 GLU 17 HG3 -0.07 -0.06 -0.01 -0.04 2.34 2.16 1mhiA16 ASN 18 H -0.19 0.10 -0.39 -0.55 8.53 7.50 1mhiA16 ASN 18 HA -0.29 0.05 0.18 -0.75 4.76 3.95 1mhiA16 ASN 18 HB2 -0.30 0.09 0.03 -0.04 2.88 2.66 1mhiA16 ASN 18 HB3 -1.18 0.06 -0.18 -0.04 2.79 1.45 1mhiA16 ASN 18 HD21 -0.15 -0.00 0.03 -0.04 7.03 6.86 1mhiA16 ASN 18 HD22 -0.10 0.00 0.02 -0.04 7.74 7.61 1mhiA16 TYR 19 H -0.32 0.22 -0.86 -0.55 8.29 6.79 1mhiA16 TYR 19 HA -0.00 0.13 0.79 -0.75 4.56 4.73 1mhiA16 TYR 19 HB2 -0.01 0.06 -0.04 -0.04 3.06 3.03 1mhiA16 TYR 19 HB3 -0.01 -0.03 -0.01 -0.04 2.98 2.89 1mhiA16 TYR 19 HD2 -0.01 0.16 -0.02 -0.04 7.15 7.24 1mhiA16 TYR 19 HE2 0.00 0.09 0.04 -0.04 6.85 6.94 1mhiA16 CYS 20 H -0.02 0.25 -0.10 -0.55 8.50 8.08 1mhiA16 CYS 20 HA 0.02 0.06 0.61 -0.75 4.58 4.52 1mhiA16 CYS 20 HB2 0.03 -0.03 0.01 -0.04 2.97 2.95 1mhiA16 CYS 20 HB3 -0.01 -0.13 0.02 -0.04 2.97 2.81 1mhiA16 ASN 21 H -0.01 0.17 -0.24 -0.55 8.53 7.90 1mhiA16 ASN 21 HA -0.02 0.14 0.54 -0.75 4.76 4.67 1mhiA16 ASN 21 HB2 -0.03 -0.05 -0.05 -0.04 2.88 2.71 1mhiA16 ASN 21 HB3 -0.05 -0.03 -0.30 -0.04 2.79 2.37 1mhiA16 ASN 21 HD21 -0.11 -0.17 -0.51 -0.04 7.03 6.20 1mhiA16 ASN 21 HD22 -0.13 0.23 -0.16 -0.04 7.74 7.65