============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 6 1.000 26.729 29.853 10.917 -99.200 -91.000 PHE 22 1.000 20.840 29.660 17.943 -99.200 -91.000 HIS 24 0.900 30.079 34.247 22.137 -99.200 -91.000 TYR 25 0.840 23.229 36.716 22.343 -99.200 -91.000 HIS 29 0.900 27.463 38.498 24.468 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mjhB1 SER 36 HA -0.00 -0.13 0.22 -0.75 4.49 3.82 3mjhB1 SER 36 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.91 3mjhB1 SER 36 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 3mjhB1 SER 37 H -0.01 0.03 0.07 -0.55 8.46 8.01 3mjhB1 SER 37 HA -0.01 0.02 0.30 -0.75 4.49 4.04 3mjhB1 SER 37 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.03 3mjhB1 SER 37 HB3 -0.02 0.04 0.11 -0.04 3.93 4.03 3mjhB1 SER 38 H -0.02 0.10 0.17 -0.55 8.46 8.17 3mjhB1 SER 38 HA -0.02 0.20 0.57 -0.75 4.49 4.48 3mjhB1 SER 38 HB2 -0.02 0.01 0.16 -0.04 3.95 4.06 3mjhB1 SER 38 HB3 -0.01 0.04 0.12 -0.04 3.93 4.04 3mjhB1 GLU 39 H -0.04 0.08 -0.39 -0.55 8.60 7.71 3mjhB1 GLU 39 HA -0.07 0.17 0.71 -0.75 4.29 4.35 3mjhB1 GLU 39 HB2 -0.05 0.03 -0.15 -0.04 2.09 1.89 3mjhB1 GLU 39 HB3 -0.06 -0.04 -0.01 -0.04 1.99 1.84 3mjhB1 GLU 39 HG2 -0.12 -0.02 -0.04 -0.04 2.34 2.12 3mjhB1 GLU 39 HG3 -0.07 0.04 0.06 -0.04 2.34 2.33 3mjhB1 GLY 40 H -0.15 0.31 0.17 -0.55 8.43 8.21 3mjhB1 GLY 40 HA2 -0.38 0.02 0.24 -0.51 4.01 3.38 3mjhB1 GLY 40 HA3 -0.16 0.19 0.73 -0.51 4.01 4.26 3mjhB1 PHE 41 H -0.14 0.23 0.02 -0.55 8.34 7.90 3mjhB1 PHE 41 HA -0.03 0.15 0.59 -0.75 4.62 4.58 3mjhB1 PHE 41 HB2 -0.01 0.20 -0.01 -0.04 3.15 3.29 3mjhB1 PHE 41 HB3 -0.02 -0.02 -0.03 -0.04 3.06 2.95 3mjhB1 PHE 41 HD2 -0.01 0.14 -0.16 -0.04 7.28 7.21 3mjhB1 PHE 41 HE2 0.01 0.08 -0.00 -0.04 7.38 7.43 3mjhB1 PHE 41 HZ 0.02 0.05 0.01 -0.04 7.32 7.35 3mjhB1 ILE 42 H -0.01 0.50 -0.30 -0.55 8.25 7.89 3mjhB1 ILE 42 HA 0.02 0.19 0.55 -0.75 4.18 4.18 3mjhB1 ILE 42 HB -0.01 -0.03 -0.10 -0.04 1.89 1.70 3mjhB1 ILE 42 HG12 -0.01 0.15 -0.27 -0.04 1.49 1.31 3mjhB1 ILE 42 HG13 -0.03 -0.22 -0.49 -0.04 1.21 0.43 3mjhB1 ILE 42 HG23 0.00 0.05 -0.39 -0.04 0.93 0.56 3mjhB1 ILE 42 HD13 -0.03 -0.02 -0.41 -0.04 0.88 0.37 3mjhB1 CYS 43 H 0.02 0.78 0.13 -0.55 8.50 8.88 3mjhB1 CYS 43 HA 0.14 0.15 0.66 -0.75 4.58 4.78 3mjhB1 CYS 43 HB2 0.18 0.09 0.10 -0.04 2.97 3.30 3mjhB1 CYS 43 HB3 0.09 -0.10 0.18 -0.04 2.97 3.10 3mjhB1 PRO 44 HA 0.02 0.14 0.42 -0.51 4.44 4.50 3mjhB1 PRO 44 HB2 0.02 0.04 0.01 -0.04 2.28 2.31 3mjhB1 PRO 44 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 3mjhB1 PRO 44 HG2 0.10 0.00 0.06 -0.04 2.03 2.15 3mjhB1 PRO 44 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 3mjhB1 PRO 44 HD2 0.14 0.01 0.26 -0.04 3.68 4.04 3mjhB1 PRO 44 HD3 0.03 0.36 0.25 -0.04 3.65 4.25 3mjhB1 GLN 45 H 0.05 -0.00 -0.35 -0.55 8.47 7.62 3mjhB1 GLN 45 HA -0.09 0.19 0.55 -0.75 4.36 4.25 3mjhB1 GLN 45 HB2 -0.62 -0.08 0.05 -0.04 2.15 1.45 3mjhB1 GLN 45 HB3 -0.70 0.07 -0.07 -0.04 2.02 1.27 3mjhB1 GLN 45 HG2 -0.03 -0.05 -0.07 -0.04 2.40 2.21 3mjhB1 GLN 45 HG3 -0.48 0.03 -0.00 -0.04 2.39 1.90 3mjhB1 GLN 45 HE21 -0.04 0.00 0.00 -0.04 6.97 6.89 3mjhB1 GLN 45 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.56 3mjhB1 CYS 46 H 0.07 -0.02 -0.05 -0.55 8.50 7.95 3mjhB1 CYS 46 HA 0.02 0.31 0.89 -0.75 4.58 5.06 3mjhB1 CYS 46 HB2 0.09 0.05 0.13 -0.04 2.97 3.20 3mjhB1 CYS 46 HB3 0.16 0.05 -0.09 -0.04 2.97 3.05 3mjhB1 MET 47 H 0.03 0.35 -0.07 -0.55 8.47 8.23 3mjhB1 MET 47 HA 0.01 0.14 0.22 -0.75 4.52 4.14 3mjhB1 MET 47 HB2 0.01 0.16 0.04 -0.04 2.15 2.32 3mjhB1 MET 47 HB3 0.00 -0.02 0.08 -0.04 2.03 2.05 3mjhB1 MET 47 HG2 0.01 -0.02 -0.47 -0.04 2.63 2.11 3mjhB1 MET 47 HG3 0.00 -0.02 -0.13 -0.04 2.56 2.38 3mjhB1 MET 47 HE3 -0.00 -0.01 -0.05 -0.04 2.10 1.99 3mjhB1 LYS 48 H 0.02 -0.08 -0.59 -0.55 8.42 7.21 3mjhB1 LYS 48 HA -0.04 0.08 0.45 -0.75 4.32 4.06 3mjhB1 LYS 48 HB2 -0.07 0.05 0.02 -0.04 1.87 1.82 3mjhB1 LYS 48 HB3 -0.32 -0.11 0.02 -0.04 1.79 1.34 3mjhB1 LYS 48 HG2 -0.21 -0.00 -0.27 -0.04 1.46 0.93 3mjhB1 LYS 48 HG3 -0.09 0.04 0.00 -0.04 1.46 1.38 3mjhB1 LYS 48 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.61 3mjhB1 LYS 48 HD3 -0.46 -0.04 -0.05 -0.04 1.68 1.09 3mjhB1 LYS 48 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 3mjhB1 LYS 48 HE3 -0.11 -0.04 -0.06 -0.04 2.99 2.73 3mjhB1 SER 49 H -0.03 0.17 0.16 -0.55 8.46 8.21 3mjhB1 SER 49 HA 0.00 0.11 0.70 -0.75 4.49 4.56 3mjhB1 SER 49 HB2 -0.01 0.13 0.01 -0.04 3.95 4.05 3mjhB1 SER 49 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 3mjhB1 LEU 50 H 0.05 0.58 0.11 -0.55 8.37 8.56 3mjhB1 LEU 50 HA 0.01 0.18 0.86 -0.75 4.35 4.64 3mjhB1 LEU 50 HB2 0.04 0.11 0.01 -0.04 1.64 1.76 3mjhB1 LEU 50 HB3 0.02 -0.19 -0.04 -0.04 1.64 1.38 3mjhB1 LEU 50 HG -0.10 0.00 -0.70 -0.04 1.64 0.81 3mjhB1 LEU 50 HD13 -0.20 0.03 -0.09 -0.04 0.93 0.63 3mjhB1 LEU 50 HD23 -0.07 0.02 -0.09 -0.04 0.89 0.71 3mjhB1 GLY 51 H 0.03 0.12 0.14 -0.55 8.43 8.17 3mjhB1 GLY 51 HA2 0.10 0.13 0.28 -0.51 4.01 4.01 3mjhB1 GLY 51 HA3 0.04 0.03 0.32 -0.51 4.01 3.89 3mjhB1 SER 52 H -0.04 0.11 -0.07 -0.55 8.46 7.91 3mjhB1 SER 52 HA -0.43 0.26 0.73 -0.75 4.49 4.29 3mjhB1 SER 52 HB2 -0.21 -0.01 0.16 -0.04 3.95 3.85 3mjhB1 SER 52 HB3 -0.08 0.18 -0.16 -0.04 3.93 3.83 3mjhB1 ALA 53 H -1.05 0.24 0.15 -0.55 8.40 7.20 3mjhB1 ALA 53 HA -0.49 0.15 0.55 -0.75 4.34 3.79 3mjhB1 ALA 53 HB3 -0.17 0.04 0.12 -0.04 1.41 1.36 3mjhB1 ASP 54 H -0.11 0.12 -0.05 -0.55 8.40 7.81 3mjhB1 ASP 54 HA 0.15 0.11 0.35 -0.75 4.63 4.48 3mjhB1 ASP 54 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 3mjhB1 ASP 54 HB3 -0.02 -0.02 0.05 -0.04 2.70 2.66 3mjhB1 GLU 55 H -0.05 0.01 -0.31 -0.55 8.60 7.71 3mjhB1 GLU 55 HA 0.04 0.11 0.47 -0.75 4.29 4.16 3mjhB1 GLU 55 HB2 -0.02 -0.12 0.10 -0.04 2.09 2.01 3mjhB1 GLU 55 HB3 0.02 0.07 0.04 -0.04 1.99 2.07 3mjhB1 GLU 55 HG2 0.01 0.09 0.02 -0.04 2.34 2.43 3mjhB1 GLU 55 HG3 -0.01 -0.05 0.00 -0.04 2.34 2.24 3mjhB1 LEU 56 H -0.03 0.37 -0.25 -0.55 8.37 7.92 3mjhB1 LEU 56 HA 0.11 0.04 0.53 -0.75 4.35 4.28 3mjhB1 LEU 56 HB2 0.05 0.07 0.08 -0.04 1.64 1.80 3mjhB1 LEU 56 HB3 -0.10 0.09 0.20 -0.04 1.64 1.79 3mjhB1 LEU 56 HG -0.19 -0.02 -0.23 -0.04 1.64 1.17 3mjhB1 LEU 56 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.92 3mjhB1 LEU 56 HD23 0.05 0.01 -0.20 -0.04 0.89 0.70 3mjhB1 PHE 57 H 0.12 0.59 0.04 -0.55 8.34 8.54 3mjhB1 PHE 57 HA 0.06 0.03 0.46 -0.75 4.62 4.42 3mjhB1 PHE 57 HB2 -0.00 0.03 0.15 -0.04 3.15 3.28 3mjhB1 PHE 57 HB3 0.01 0.01 -0.06 -0.04 3.06 2.98 3mjhB1 PHE 57 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.11 3mjhB1 PHE 57 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.26 3mjhB1 PHE 57 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 3mjhB1 LYS 58 H 0.18 0.61 -0.10 -0.55 8.42 8.56 3mjhB1 LYS 58 HA 0.10 0.03 0.45 -0.75 4.32 4.14 3mjhB1 LYS 58 HB2 0.09 0.03 0.20 -0.04 1.87 2.14 3mjhB1 LYS 58 HB3 0.06 -0.00 -0.04 -0.04 1.79 1.77 3mjhB1 LYS 58 HG2 0.04 -0.01 0.02 -0.04 1.46 1.48 3mjhB1 LYS 58 HG3 0.06 0.04 0.05 -0.04 1.46 1.57 3mjhB1 LYS 58 HD2 0.03 -0.08 -0.12 -0.04 1.69 1.48 3mjhB1 LYS 58 HD3 0.03 0.01 -0.03 -0.04 1.68 1.66 3mjhB1 LYS 58 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3mjhB1 LYS 58 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.87 3mjhB1 HIS 59 H 0.19 0.67 -0.09 -0.55 8.41 8.63 3mjhB1 HIS 59 HA 0.00 0.01 0.38 -0.75 4.63 4.26 3mjhB1 HIS 59 HB2 0.02 -0.04 0.10 -0.04 3.26 3.31 3mjhB1 HIS 59 HB3 0.06 0.08 0.24 -0.04 3.20 3.54 3mjhB1 HIS 59 HD2 0.16 0.01 -0.06 -0.04 6.97 7.03 3mjhB1 HIS 59 HE1 -0.03 0.03 -0.05 -0.04 7.75 7.65 3mjhB1 TYR 60 H 0.24 0.71 -0.10 -0.55 8.29 8.59 3mjhB1 TYR 60 HA -0.15 -0.06 0.34 -0.75 4.56 3.94 3mjhB1 TYR 60 HB2 0.08 0.08 0.13 -0.04 3.06 3.30 3mjhB1 TYR 60 HB3 0.05 0.08 0.10 -0.04 2.98 3.16 3mjhB1 TYR 60 HD2 0.10 -0.00 -0.15 -0.04 7.15 7.06 3mjhB1 TYR 60 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.74 3mjhB1 GLU 61 H 0.15 0.57 -0.14 -0.55 8.60 8.63 3mjhB1 GLU 61 HA 0.11 -0.03 0.41 -0.75 4.29 4.02 3mjhB1 GLU 61 HB2 0.08 0.09 0.12 -0.04 2.09 2.34 3mjhB1 GLU 61 HB3 0.06 0.06 0.00 -0.04 1.99 2.07 3mjhB1 GLU 61 HG2 0.21 0.08 0.06 -0.04 2.34 2.64 3mjhB1 GLU 61 HG3 0.11 -0.08 -0.01 -0.04 2.34 2.33 3mjhB1 ALA 62 H -0.08 0.40 -0.26 -0.55 8.40 7.91 3mjhB1 ALA 62 HA -0.06 0.11 0.58 -0.75 4.34 4.21 3mjhB1 ALA 62 HB3 -0.07 -0.02 0.08 -0.04 1.41 1.36 3mjhB1 VAL 63 H -0.41 0.23 -0.14 -0.55 8.24 7.38 3mjhB1 VAL 63 HA -0.25 0.26 1.06 -0.75 4.13 4.45 3mjhB1 VAL 63 HB -1.06 0.02 0.09 -0.04 2.12 1.12 3mjhB1 VAL 63 HG13 -0.51 -0.02 -0.09 -0.04 0.97 0.31 3mjhB1 VAL 63 HG23 -0.25 -0.02 -0.12 -0.04 0.95 0.52 3mjhB1 HIS 64 H -0.51 0.62 0.18 -0.55 8.41 8.16 3mjhB1 HIS 64 HA -0.22 0.30 1.13 -0.75 4.63 5.09 3mjhB1 HIS 64 HB2 -1.38 0.04 0.05 -0.04 3.26 1.92 3mjhB1 HIS 64 HB3 -0.49 -0.05 0.14 -0.04 3.20 2.76 3mjhB1 HIS 64 HD2 -0.65 -0.04 0.01 -0.04 6.97 6.25 3mjhB1 HIS 64 HE1 -0.05 0.04 -0.13 -0.04 7.75 7.56 3mjhB1 ASP 65 H -0.08 0.30 -0.17 -0.55 8.40 7.89 3mjhB1 ASP 65 HA 0.06 0.11 0.90 -0.75 4.63 4.96 3mjhB1 ASP 65 HB2 0.17 -0.07 -0.05 -0.04 2.71 2.72 3mjhB1 ASP 65 HB3 0.05 0.20 0.11 -0.04 2.70 3.02 3mjhB1 ALA 66 H 0.02 0.20 0.05 -0.55 8.40 8.12 3mjhB1 ALA 66 HA 0.01 -0.01 0.31 -0.75 4.34 3.90 3mjhB1 ALA 66 HB3 0.02 0.03 -0.04 -0.04 1.41 1.38 3mjhB1 GLY 67 H -0.01 0.05 -0.27 -0.55 8.43 7.65 3mjhB1 GLY 67 HA2 -0.02 -0.03 0.35 -0.51 4.01 3.80 3mjhB1 GLY 67 HA3 -0.01 0.04 0.71 -0.51 4.01 4.24 3mjhB1 ASN 68 H -0.00 0.38 -0.13 -0.55 8.53 8.23 3mjhB1 ASN 68 HA -0.02 0.23 -0.03 -0.75 4.76 4.19 3mjhB1 ASN 68 HB2 -0.01 0.05 0.04 -0.04 2.88 2.91 3mjhB1 ASN 68 HB3 -0.01 -0.11 0.10 -0.04 2.79 2.74 3mjhB1 ASN 68 HD21 -0.01 0.01 0.07 -0.04 7.03 7.05 3mjhB1 ASN 68 HD22 -0.01 -0.08 0.08 -0.04 7.74 7.70 3mjhB1 ASP 69 H -0.00 0.12 0.05 -0.55 8.40 8.02 3mjhB1 ASP 69 HA 0.01 0.00 0.18 -0.75 4.63 4.07 3mjhB1 ASP 69 HB2 0.01 0.91 1.09 -0.04 2.71 4.69 3mjhB1 ASP 69 HB3 0.02 -0.07 0.15 -0.04 2.70 2.76