============================================================================= 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 5 1.000 17.131 14.113 10.805 -99.200 -91.000 PHE 21 1.000 8.477 6.368 7.228 -99.200 -91.000 HIS 23 0.900 16.439 1.545 12.758 -99.200 -91.000 TYR 24 0.840 9.497 3.377 14.493 -99.200 -91.000 HIS 28 0.900 12.823 -0.413 16.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mjhD1 SER 37 HA -0.01 0.00 0.15 -0.75 4.49 3.88 3mjhD1 SER 37 HB2 -0.01 -0.01 -0.04 -0.04 3.95 3.85 3mjhD1 SER 37 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 3mjhD1 SER 38 H -0.02 0.16 0.10 -0.55 8.46 8.16 3mjhD1 SER 38 HA -0.02 0.22 0.86 -0.75 4.49 4.80 3mjhD1 SER 38 HB2 -0.01 -0.00 0.13 -0.04 3.95 4.02 3mjhD1 SER 38 HB3 -0.01 -0.00 -0.03 -0.04 3.93 3.84 3mjhD1 GLU 39 H -0.04 0.17 0.06 -0.55 8.60 8.24 3mjhD1 GLU 39 HA -0.07 0.22 0.76 -0.75 4.29 4.45 3mjhD1 GLU 39 HB2 -0.05 0.01 -0.02 -0.04 2.09 2.00 3mjhD1 GLU 39 HB3 -0.07 -0.00 0.01 -0.04 1.99 1.89 3mjhD1 GLU 39 HG2 -0.14 -0.07 0.06 -0.04 2.34 2.16 3mjhD1 GLU 39 HG3 -0.08 0.05 0.11 -0.04 2.34 2.39 3mjhD1 GLY 40 H -0.17 0.23 0.15 -0.55 8.43 8.10 3mjhD1 GLY 40 HA2 -0.54 0.01 0.25 -0.51 4.01 3.23 3mjhD1 GLY 40 HA3 -0.25 0.20 0.79 -0.51 4.01 4.25 3mjhD1 PHE 41 H -0.15 0.24 0.01 -0.55 8.34 7.88 3mjhD1 PHE 41 HA 0.02 0.16 0.54 -0.75 4.62 4.59 3mjhD1 PHE 41 HB2 0.02 0.24 0.12 -0.04 3.15 3.48 3mjhD1 PHE 41 HB3 0.04 -0.03 -0.03 -0.04 3.06 3.00 3mjhD1 PHE 41 HD2 0.02 0.14 -0.15 -0.04 7.28 7.25 3mjhD1 PHE 41 HE2 0.01 0.09 -0.01 -0.04 7.38 7.42 3mjhD1 PHE 41 HZ 0.00 0.05 0.01 -0.04 7.32 7.34 3mjhD1 ILE 42 H 0.04 0.43 -0.12 -0.55 8.25 8.04 3mjhD1 ILE 42 HA 0.05 0.13 0.76 -0.75 4.18 4.37 3mjhD1 ILE 42 HB 0.01 0.00 -0.13 -0.04 1.89 1.74 3mjhD1 ILE 42 HG12 0.00 0.08 -0.27 -0.04 1.49 1.26 3mjhD1 ILE 42 HG13 -0.00 -0.23 -0.61 -0.04 1.21 0.33 3mjhD1 ILE 42 HG23 0.02 0.04 -0.36 -0.04 0.93 0.60 3mjhD1 ILE 42 HD13 -0.03 0.04 -0.54 -0.04 0.88 0.32 3mjhD1 CYS 43 H 0.06 0.85 0.20 -0.55 8.50 9.06 3mjhD1 CYS 43 HA 0.15 0.15 0.62 -0.75 4.58 4.75 3mjhD1 CYS 43 HB2 0.27 0.07 0.08 -0.04 2.97 3.36 3mjhD1 CYS 43 HB3 0.14 -0.08 0.19 -0.04 2.97 3.19 3mjhD1 PRO 44 HA 0.02 0.15 0.40 -0.51 4.44 4.50 3mjhD1 PRO 44 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 3mjhD1 PRO 44 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 3mjhD1 PRO 44 HG2 0.06 0.00 0.05 -0.04 2.03 2.09 3mjhD1 PRO 44 HG3 -0.04 0.05 0.08 -0.04 2.03 2.08 3mjhD1 PRO 44 HD2 0.11 0.00 0.26 -0.04 3.68 4.01 3mjhD1 PRO 44 HD3 0.04 0.35 0.29 -0.04 3.65 4.29 3mjhD1 GLN 45 H 0.01 -0.03 -0.30 -0.55 8.47 7.60 3mjhD1 GLN 45 HA -0.07 0.24 0.74 -0.75 4.36 4.52 3mjhD1 GLN 45 HB2 -0.24 -0.01 0.03 -0.04 2.15 1.90 3mjhD1 GLN 45 HB3 -1.14 -0.06 0.04 -0.04 2.02 0.82 3mjhD1 GLN 45 HG2 -0.43 0.01 -0.00 -0.04 2.40 1.94 3mjhD1 GLN 45 HG3 -0.20 0.03 -0.07 -0.04 2.39 2.10 3mjhD1 GLN 45 HE21 -0.02 -0.00 0.03 -0.04 6.97 6.95 3mjhD1 GLN 45 HE22 -0.02 -0.00 0.03 -0.04 7.69 7.65 3mjhD1 CYS 46 H 0.04 -0.07 -0.03 -0.55 8.50 7.90 3mjhD1 CYS 46 HA 0.05 0.32 0.95 -0.75 4.58 5.14 3mjhD1 CYS 46 HB2 0.13 0.06 0.11 -0.04 2.97 3.23 3mjhD1 CYS 46 HB3 0.26 0.02 -0.08 -0.04 2.97 3.13 3mjhD1 MET 47 H 0.05 0.29 -0.00 -0.55 8.47 8.26 3mjhD1 MET 47 HA 0.03 0.19 0.25 -0.75 4.52 4.24 3mjhD1 MET 47 HB2 0.02 0.19 0.08 -0.04 2.15 2.40 3mjhD1 MET 47 HB3 0.01 -0.03 0.12 -0.04 2.03 2.09 3mjhD1 MET 47 HG2 0.02 -0.02 -0.47 -0.04 2.63 2.11 3mjhD1 MET 47 HG3 0.01 -0.02 -0.12 -0.04 2.56 2.39 3mjhD1 MET 47 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.01 3mjhD1 LYS 48 H 0.05 -0.07 -0.31 -0.55 8.42 7.53 3mjhD1 LYS 48 HA -0.02 0.11 0.41 -0.75 4.32 4.07 3mjhD1 LYS 48 HB2 -0.20 -0.12 0.04 -0.04 1.87 1.55 3mjhD1 LYS 48 HB3 -0.16 0.06 -0.04 -0.04 1.79 1.61 3mjhD1 LYS 48 HG2 -0.01 0.07 -0.01 -0.04 1.46 1.46 3mjhD1 LYS 48 HG3 0.04 -0.00 -0.08 -0.04 1.46 1.37 3mjhD1 LYS 48 HD2 0.06 0.04 -0.02 -0.04 1.69 1.72 3mjhD1 LYS 48 HD3 -0.08 -0.05 -0.04 -0.04 1.68 1.47 3mjhD1 LYS 48 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.89 3mjhD1 LYS 48 HE3 -0.14 0.00 -0.04 -0.04 2.99 2.77 3mjhD1 SER 49 H -0.02 0.19 0.21 -0.55 8.46 8.29 3mjhD1 SER 49 HA 0.03 0.13 0.94 -0.75 4.49 4.83 3mjhD1 SER 49 HB2 0.01 0.10 -0.08 -0.04 3.95 3.94 3mjhD1 SER 49 HB3 0.01 -0.02 0.10 -0.04 3.93 3.98 3mjhD1 LEU 50 H 0.09 0.61 0.21 -0.55 8.37 8.73 3mjhD1 LEU 50 HA 0.03 0.16 0.88 -0.75 4.35 4.67 3mjhD1 LEU 50 HB2 0.08 0.07 0.01 -0.04 1.64 1.75 3mjhD1 LEU 50 HB3 0.03 -0.13 0.00 -0.04 1.64 1.50 3mjhD1 LEU 50 HG -0.06 0.11 -0.52 -0.04 1.64 1.13 3mjhD1 LEU 50 HD13 -0.07 0.01 -0.15 -0.04 0.93 0.68 3mjhD1 LEU 50 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 3mjhD1 GLY 51 H 0.05 0.15 0.14 -0.55 8.43 8.22 3mjhD1 GLY 51 HA2 0.11 0.11 0.23 -0.51 4.01 3.95 3mjhD1 GLY 51 HA3 0.06 0.03 0.34 -0.51 4.01 3.93 3mjhD1 SER 52 H 0.01 0.16 -0.28 -0.55 8.46 7.81 3mjhD1 SER 52 HA -0.34 0.21 0.67 -0.75 4.49 4.27 3mjhD1 SER 52 HB2 -0.20 -0.07 0.14 -0.04 3.95 3.78 3mjhD1 SER 52 HB3 -0.06 0.23 -0.13 -0.04 3.93 3.92 3mjhD1 ALA 53 H -0.94 0.23 0.17 -0.55 8.40 7.31 3mjhD1 ALA 53 HA -0.56 0.14 0.44 -0.75 4.34 3.61 3mjhD1 ALA 53 HB3 -0.44 0.04 0.10 -0.04 1.41 1.07 3mjhD1 ASP 54 H -0.21 0.10 -0.02 -0.55 8.40 7.72 3mjhD1 ASP 54 HA -0.00 0.13 0.52 -0.75 4.63 4.52 3mjhD1 ASP 54 HB2 -0.08 -0.04 0.12 -0.04 2.71 2.67 3mjhD1 ASP 54 HB3 -0.02 0.07 -0.06 -0.04 2.70 2.65 3mjhD1 GLU 55 H -0.06 0.04 -0.27 -0.55 8.60 7.76 3mjhD1 GLU 55 HA 0.04 0.08 0.39 -0.75 4.29 4.05 3mjhD1 GLU 55 HB2 -0.02 0.01 0.05 -0.04 2.09 2.10 3mjhD1 GLU 55 HB3 0.03 0.05 -0.05 -0.04 1.99 1.97 3mjhD1 GLU 55 HG2 0.01 0.08 0.02 -0.04 2.34 2.41 3mjhD1 GLU 55 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.26 3mjhD1 LEU 56 H 0.00 0.38 -0.30 -0.55 8.37 7.91 3mjhD1 LEU 56 HA 0.16 0.02 0.37 -0.75 4.35 4.13 3mjhD1 LEU 56 HB2 0.15 0.09 0.05 -0.04 1.64 1.88 3mjhD1 LEU 56 HB3 0.08 0.08 0.18 -0.04 1.64 1.93 3mjhD1 LEU 56 HG 0.16 -0.01 -0.30 -0.04 1.64 1.45 3mjhD1 LEU 56 HD13 0.21 -0.00 -0.18 -0.04 0.93 0.92 3mjhD1 LEU 56 HD23 0.20 -0.02 -0.14 -0.04 0.89 0.89 3mjhD1 PHE 57 H 0.20 0.56 -0.04 -0.55 8.34 8.51 3mjhD1 PHE 57 HA 0.08 0.02 0.43 -0.75 4.62 4.39 3mjhD1 PHE 57 HB2 -0.00 0.01 0.12 -0.04 3.15 3.23 3mjhD1 PHE 57 HB3 0.00 0.07 0.15 -0.04 3.06 3.24 3mjhD1 PHE 57 HD2 0.00 0.00 -0.06 -0.04 7.28 7.18 3mjhD1 PHE 57 HE2 0.02 0.02 -0.02 -0.04 7.38 7.35 3mjhD1 PHE 57 HZ 0.03 0.03 -0.01 -0.04 7.32 7.32 3mjhD1 LYS 58 H 0.17 0.52 -0.13 -0.55 8.42 8.42 3mjhD1 LYS 58 HA -0.03 0.05 0.52 -0.75 4.32 4.10 3mjhD1 LYS 58 HB2 0.08 0.07 0.13 -0.04 1.87 2.11 3mjhD1 LYS 58 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.77 3mjhD1 LYS 58 HG2 0.06 0.01 0.02 -0.04 1.46 1.51 3mjhD1 LYS 58 HG3 0.16 -0.02 0.00 -0.04 1.46 1.56 3mjhD1 LYS 58 HD2 0.06 -0.03 -0.11 -0.04 1.69 1.56 3mjhD1 LYS 58 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 3mjhD1 LYS 58 HE2 0.07 0.02 -0.03 -0.04 2.99 3.01 3mjhD1 LYS 58 HE3 0.09 -0.01 -0.04 -0.04 2.99 2.99 3mjhD1 HIS 59 H 0.16 0.52 -0.13 -0.55 8.41 8.43 3mjhD1 HIS 59 HA -0.02 0.04 0.48 -0.75 4.63 4.38 3mjhD1 HIS 59 HB2 0.03 -0.02 0.07 -0.04 3.26 3.31 3mjhD1 HIS 59 HB3 0.08 0.11 0.18 -0.04 3.20 3.53 3mjhD1 HIS 59 HD2 0.22 0.02 -0.07 -0.04 6.97 7.10 3mjhD1 HIS 59 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 3mjhD1 TYR 60 H 0.18 0.68 -0.04 -0.55 8.29 8.56 3mjhD1 TYR 60 HA -0.14 -0.05 0.39 -0.75 4.56 4.01 3mjhD1 TYR 60 HB2 0.09 0.05 0.11 -0.04 3.06 3.27 3mjhD1 TYR 60 HB3 -0.12 0.10 0.10 -0.04 2.98 3.02 3mjhD1 TYR 60 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 3mjhD1 TYR 60 HE2 -0.05 -0.00 -0.05 -0.04 6.85 6.71 3mjhD1 GLU 61 H -0.20 0.56 -0.18 -0.55 8.60 8.23 3mjhD1 GLU 61 HA -0.18 0.05 0.46 -0.75 4.29 3.87 3mjhD1 GLU 61 HB2 -0.26 0.06 0.14 -0.04 2.09 1.98 3mjhD1 GLU 61 HB3 -0.19 0.01 0.01 -0.04 1.99 1.78 3mjhD1 GLU 61 HG2 -1.22 0.19 0.10 -0.04 2.34 1.37 3mjhD1 GLU 61 HG3 -0.75 -0.07 0.00 -0.04 2.34 1.48 3mjhD1 ALA 62 H -0.18 0.43 -0.23 -0.55 8.40 7.88 3mjhD1 ALA 62 HA -0.12 0.05 0.39 -0.75 4.34 3.91 3mjhD1 ALA 62 HB3 -0.10 0.00 0.11 -0.04 1.41 1.37 3mjhD1 VAL 63 H -0.43 0.30 -0.20 -0.55 8.24 7.36 3mjhD1 VAL 63 HA -0.31 0.19 0.70 -0.75 4.13 3.96 3mjhD1 VAL 63 HB -1.10 -0.01 0.05 -0.04 2.12 1.02 3mjhD1 VAL 63 HG13 -0.48 -0.01 -0.05 -0.04 0.97 0.38 3mjhD1 VAL 63 HG23 -0.24 0.02 -0.06 -0.04 0.95 0.63 3mjhD1 HIS 64 H -0.53 0.47 0.12 -0.55 8.41 7.93 3mjhD1 HIS 64 HA -0.28 0.19 0.80 -0.75 4.63 4.59 3mjhD1 HIS 64 HB2 -1.48 0.08 0.11 -0.04 3.26 1.93 3mjhD1 HIS 64 HB3 -0.60 -0.01 0.11 -0.04 3.20 2.65 3mjhD1 HIS 64 HD2 -0.32 -0.02 -0.01 -0.04 6.97 6.57 3mjhD1 HIS 64 HE1 -0.01 0.06 -0.13 -0.04 7.75 7.63 3mjhD1 ASP 65 H -0.29 0.30 -0.06 -0.55 8.40 7.80 3mjhD1 ASP 65 HA -0.09 0.08 0.80 -0.75 4.63 4.67 3mjhD1 ASP 65 HB2 -0.03 -0.01 -0.14 -0.04 2.71 2.49 3mjhD1 ASP 65 HB3 -0.07 0.01 0.12 -0.04 2.70 2.71 3mjhD1 ALA 66 H -0.12 0.06 -0.19 -0.55 8.40 7.61 3mjhD1 ALA 66 HA -0.07 0.26 0.86 -0.75 4.34 4.63 3mjhD1 ALA 66 HB3 -0.10 0.04 -0.02 -0.04 1.41 1.29 3mjhD1 GLY 67 H -0.05 -0.00 -0.06 -0.55 8.43 7.77 3mjhD1 GLY 67 HA2 -0.02 -0.01 0.26 -0.51 4.01 3.73 3mjhD1 GLY 67 HA3 -0.02 0.13 0.23 -0.51 4.01 3.83 3mjhD1 ASN 68 H -0.04 -0.06 -0.04 -0.55 8.53 7.85 3mjhD1 ASN 68 HA -0.02 0.20 0.63 -0.75 4.76 4.82 3mjhD1 ASN 68 HB2 -0.04 -0.01 -0.08 -0.04 2.88 2.71 3mjhD1 ASN 68 HB3 -0.03 -0.01 0.11 -0.04 2.79 2.83 3mjhD1 ASN 68 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 3mjhD1 ASN 68 HD22 -0.02 -0.05 0.16 -0.04 7.74 7.79 3mjhD1 ASP 69 H -0.03 -0.05 0.01 -0.55 8.40 7.78 3mjhD1 ASP 69 HA -0.02 0.26 0.63 -0.75 4.63 4.75 3mjhD1 ASP 69 HB2 -0.02 0.05 0.07 -0.04 2.71 2.78 3mjhD1 ASP 69 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.66