============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm6A4 PRO 68 HA 0.00 0.05 0.22 -0.51 4.44 4.20 2jm6A4 PRO 68 HB2 0.00 -0.09 0.10 -0.04 2.28 2.25 2jm6A4 PRO 68 HB3 0.00 0.06 0.04 -0.04 2.02 2.08 2jm6A4 PRO 68 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 2jm6A4 PRO 68 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 2jm6A4 PRO 68 HD2 0.00 -0.06 0.07 -0.04 3.68 3.65 2jm6A4 PRO 68 HD3 0.00 0.07 0.04 -0.04 3.65 3.72 2jm6A4 ALA 69 H 0.00 0.24 0.08 -0.55 8.40 8.17 2jm6A4 ALA 69 HA 0.00 0.19 0.71 -0.75 4.34 4.49 2jm6A4 ALA 69 HB3 0.00 0.04 0.13 -0.04 1.41 1.53 2jm6A4 ASP 70 H 0.00 0.23 -0.54 -0.55 8.40 7.54 2jm6A4 ASP 70 HA 0.00 0.16 0.57 -0.75 4.63 4.60 2jm6A4 ASP 70 HB2 0.00 0.04 0.10 -0.04 2.71 2.81 2jm6A4 ASP 70 HB3 0.00 0.03 0.06 -0.04 2.70 2.74 2jm6A4 LEU 71 H 0.00 0.20 -0.38 -0.55 8.37 7.64 2jm6A4 LEU 71 HA 0.00 0.19 0.80 -0.75 4.35 4.59 2jm6A4 LEU 71 HB2 0.00 0.12 0.05 -0.04 1.64 1.77 2jm6A4 LEU 71 HB3 0.00 -0.05 0.17 -0.04 1.64 1.73 2jm6A4 LEU 71 HG 0.00 0.05 0.00 -0.04 1.64 1.65 2jm6A4 LEU 71 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 2jm6A4 LEU 71 HD23 0.00 0.04 -0.26 -0.04 0.89 0.63 2jm6A4 LYS 72 H 0.00 0.33 -0.49 -0.55 8.42 7.70 2jm6A4 LYS 72 HA 0.00 0.09 0.37 -0.75 4.32 4.03 2jm6A4 LYS 72 HB2 0.00 0.02 0.07 -0.04 1.87 1.91 2jm6A4 LYS 72 HB3 0.00 0.10 0.18 -0.04 1.79 2.03 2jm6A4 LYS 72 HG2 0.00 -0.01 0.09 -0.04 1.46 1.49 2jm6A4 LYS 72 HG3 0.00 -0.01 -0.12 -0.04 1.46 1.29 2jm6A4 LYS 72 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2jm6A4 LYS 72 HD3 0.00 0.11 0.10 -0.04 1.68 1.85 2jm6A4 LYS 72 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2jm6A4 LYS 72 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2jm6A4 ASP 73 H 0.00 0.16 -0.18 -0.55 8.40 7.83 2jm6A4 ASP 73 HA 0.00 0.10 0.35 -0.75 4.63 4.33 2jm6A4 ASP 73 HB2 0.00 -0.00 0.07 -0.04 2.71 2.73 2jm6A4 ASP 73 HB3 0.00 0.05 -0.02 -0.04 2.70 2.69 2jm6A4 GLU 74 H 0.00 0.10 -0.27 -0.55 8.60 7.89 2jm6A4 GLU 74 HA 0.00 0.08 0.43 -0.75 4.29 4.04 2jm6A4 GLU 74 HB2 0.00 0.07 0.13 -0.04 2.09 2.26 2jm6A4 GLU 74 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 2jm6A4 GLU 74 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 2jm6A4 GLU 74 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 2jm6A4 CYS 75 H 0.00 0.52 -0.07 -0.55 8.50 8.40 2jm6A4 CYS 75 HA 0.00 0.03 0.38 -0.75 4.58 4.23 2jm6A4 CYS 75 HB2 0.00 -0.01 0.07 -0.04 2.97 2.98 2jm6A4 CYS 75 HB3 0.00 0.01 0.11 -0.04 2.97 3.04 2jm6A4 ALA 76 H 0.00 0.36 -0.44 -0.55 8.40 7.77 2jm6A4 ALA 76 HA 0.00 0.05 0.50 -0.75 4.34 4.14 2jm6A4 ALA 76 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2jm6A4 GLN 77 H 0.00 0.58 0.04 -0.55 8.47 8.54 2jm6A4 GLN 77 HA 0.00 0.05 0.45 -0.75 4.36 4.10 2jm6A4 GLN 77 HB2 0.00 -0.03 0.08 -0.04 2.15 2.16 2jm6A4 GLN 77 HB3 0.00 0.03 0.15 -0.04 2.02 2.15 2jm6A4 GLN 77 HG2 0.00 0.17 0.31 -0.04 2.40 2.84 2jm6A4 GLN 77 HG3 0.00 -0.03 -0.05 -0.04 2.39 2.27 2jm6A4 GLN 77 HE21 0.00 0.27 -0.41 -0.04 6.97 6.78 2jm6A4 GLN 77 HE22 0.00 -0.04 -0.11 -0.04 7.69 7.50 2jm6A4 LEU 78 H 0.00 0.64 -0.14 -0.55 8.37 8.32 2jm6A4 LEU 78 HA 0.00 -0.00 0.39 -0.75 4.35 3.98 2jm6A4 LEU 78 HB2 0.00 0.24 0.13 -0.04 1.64 1.97 2jm6A4 LEU 78 HB3 0.00 0.07 0.07 -0.04 1.64 1.74 2jm6A4 LEU 78 HG 0.00 -0.03 0.05 -0.04 1.64 1.62 2jm6A4 LEU 78 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.85 2jm6A4 LEU 78 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 2jm6A4 ARG 79 H 0.00 0.45 -0.33 -0.55 8.46 8.02 2jm6A4 ARG 79 HA 0.00 0.00 0.41 -0.75 4.34 4.00 2jm6A4 ARG 79 HB2 0.00 0.23 0.19 -0.04 1.90 2.28 2jm6A4 ARG 79 HB3 0.00 -0.05 0.05 -0.04 1.80 1.75 2jm6A4 ARG 79 HG2 0.00 -0.07 0.07 -0.04 1.67 1.63 2jm6A4 ARG 79 HG3 0.00 0.11 0.13 -0.04 1.67 1.87 2jm6A4 ARG 79 HD2 0.00 -0.04 0.03 -0.04 3.22 3.18 2jm6A4 ARG 79 HD3 0.00 -0.06 0.02 -0.04 3.22 3.14 2jm6A4 ARG 80 H 0.00 0.33 -0.38 -0.55 8.46 7.86 2jm6A4 ARG 80 HA 0.00 0.06 0.57 -0.75 4.34 4.22 2jm6A4 ARG 80 HB2 0.00 0.15 0.19 -0.04 1.90 2.20 2jm6A4 ARG 80 HB3 0.00 -0.05 0.06 -0.04 1.80 1.77 2jm6A4 ARG 80 HG2 0.00 0.14 0.05 -0.04 1.67 1.83 2jm6A4 ARG 80 HG3 0.00 -0.03 0.02 -0.04 1.67 1.62 2jm6A4 ARG 80 HD2 0.00 -0.00 -0.09 -0.04 3.22 3.09 2jm6A4 ARG 80 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2jm6A4 ILE 81 H 0.00 0.47 -0.09 -0.55 8.25 8.07 2jm6A4 ILE 81 HA 0.00 0.04 0.50 -0.75 4.18 3.97 2jm6A4 ILE 81 HB 0.00 0.07 0.14 -0.04 1.89 2.07 2jm6A4 ILE 81 HG12 0.00 0.26 0.10 -0.04 1.49 1.81 2jm6A4 ILE 81 HG13 0.00 -0.06 -0.01 -0.04 1.21 1.10 2jm6A4 ILE 81 HG23 0.00 -0.02 -0.00 -0.04 0.93 0.87 2jm6A4 ILE 81 HD13 0.00 -0.04 -0.04 -0.04 0.88 0.76 2jm6A4 GLY 82 H 0.00 0.61 -0.04 -0.55 8.43 8.45 2jm6A4 GLY 82 HA2 0.00 0.03 0.42 -0.51 4.01 3.94 2jm6A4 GLY 82 HA3 0.00 0.10 0.31 -0.51 4.01 3.91 2jm6A4 ASP 83 H 0.00 0.30 -0.52 -0.55 8.40 7.63 2jm6A4 ASP 83 HA 0.00 0.02 0.47 -0.75 4.63 4.37 2jm6A4 ASP 83 HB2 0.00 0.16 0.18 -0.04 2.71 3.00 2jm6A4 ASP 83 HB3 0.00 0.12 0.12 -0.04 2.70 2.90 2jm6A4 LYS 84 H 0.00 0.43 -0.25 -0.55 8.42 8.04 2jm6A4 LYS 84 HA 0.00 0.04 0.46 -0.75 4.32 4.06 2jm6A4 LYS 84 HB2 0.00 0.05 0.17 -0.04 1.87 2.04 2jm6A4 LYS 84 HB3 0.00 0.15 0.15 -0.04 1.79 2.04 2jm6A4 LYS 84 HG2 0.00 -0.02 -0.06 -0.04 1.46 1.34 2jm6A4 LYS 84 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 2jm6A4 LYS 84 HD2 0.00 0.00 0.03 -0.04 1.69 1.68 2jm6A4 LYS 84 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 2jm6A4 LYS 84 HE2 0.00 -0.00 0.01 -0.04 2.99 2.95 2jm6A4 LYS 84 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2jm6A4 VAL 85 H 0.00 0.30 -0.36 -0.55 8.24 7.63 2jm6A4 VAL 85 HA 0.00 0.05 0.48 -0.75 4.13 3.91 2jm6A4 VAL 85 HB 0.00 0.22 0.21 -0.04 2.12 2.51 2jm6A4 VAL 85 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 2jm6A4 VAL 85 HG23 0.00 0.05 0.05 -0.04 0.95 1.01 2jm6A4 ASN 86 H 0.00 0.48 -0.02 -0.55 8.53 8.45 2jm6A4 ASN 86 HA 0.00 0.03 0.51 -0.75 4.76 4.55 2jm6A4 ASN 86 HB2 0.00 -0.02 0.04 -0.04 2.88 2.87 2jm6A4 ASN 86 HB3 0.00 -0.00 0.10 -0.04 2.79 2.84 2jm6A4 ASN 86 HD21 0.00 -0.03 -0.17 -0.04 7.03 6.79 2jm6A4 ASN 86 HD22 0.00 -0.04 0.07 -0.04 7.74 7.73 2jm6A4 LEU 87 H 0.00 0.55 -0.25 -0.55 8.37 8.12 2jm6A4 LEU 87 HA 0.00 0.02 0.45 -0.75 4.35 4.06 2jm6A4 LEU 87 HB2 0.00 0.06 0.13 -0.04 1.64 1.79 2jm6A4 LEU 87 HB3 0.00 0.12 0.17 -0.04 1.64 1.88 2jm6A4 LEU 87 HG 0.00 -0.01 -0.12 -0.04 1.64 1.47 2jm6A4 LEU 87 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 2jm6A4 LEU 87 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2jm6A4 ARG 88 H 0.00 0.36 -0.40 -0.55 8.46 7.87 2jm6A4 ARG 88 HA 0.00 0.04 0.45 -0.75 4.34 4.07 2jm6A4 ARG 88 HB2 0.00 0.08 0.16 -0.04 1.90 2.10 2jm6A4 ARG 88 HB3 0.00 0.15 0.24 -0.04 1.80 2.14 2jm6A4 ARG 88 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 2jm6A4 ARG 88 HG3 0.00 -0.02 -0.18 -0.04 1.67 1.42 2jm6A4 ARG 88 HD2 0.00 -0.03 0.06 -0.04 3.22 3.21 2jm6A4 ARG 88 HD3 0.00 0.01 0.03 -0.04 3.22 3.21 2jm6A4 GLN 89 H 0.00 0.54 0.04 -0.55 8.47 8.51 2jm6A4 GLN 89 HA 0.00 0.01 0.34 -0.75 4.36 3.96 2jm6A4 GLN 89 HB2 0.00 -0.02 0.05 -0.04 2.15 2.13 2jm6A4 GLN 89 HB3 0.00 0.00 0.11 -0.04 2.02 2.09 2jm6A4 GLN 89 HG2 0.00 0.04 0.26 -0.04 2.40 2.66 2jm6A4 GLN 89 HG3 0.00 0.13 0.03 -0.04 2.39 2.50 2jm6A4 GLN 89 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 2jm6A4 GLN 89 HE22 0.00 0.04 0.03 -0.04 7.69 7.72 2jm6A4 LYS 90 H 0.00 0.46 -0.44 -0.55 8.42 7.89 2jm6A4 LYS 90 HA 0.00 0.01 0.43 -0.75 4.32 4.00 2jm6A4 LYS 90 HB2 0.00 0.20 0.16 -0.04 1.87 2.19 2jm6A4 LYS 90 HB3 0.00 0.07 0.13 -0.04 1.79 1.95 2jm6A4 LYS 90 HG2 0.00 -0.05 0.06 -0.04 1.46 1.43 2jm6A4 LYS 90 HG3 0.00 -0.04 0.02 -0.04 1.46 1.39 2jm6A4 LYS 90 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 2jm6A4 LYS 90 HD3 0.00 0.01 -0.05 -0.04 1.68 1.60 2jm6A4 LYS 90 HE2 0.00 0.02 -0.47 -0.04 2.99 2.50 2jm6A4 LYS 90 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.85 2jm6A4 LEU 91 H 0.00 0.40 -0.08 -0.55 8.37 8.15 2jm6A4 LEU 91 HA 0.00 0.16 0.40 -0.75 4.35 4.16 2jm6A4 LEU 91 HB2 0.00 0.12 0.20 -0.04 1.64 1.91 2jm6A4 LEU 91 HB3 0.00 -0.05 0.01 -0.04 1.64 1.56 2jm6A4 LEU 91 HG 0.00 -0.05 0.04 -0.04 1.64 1.59 2jm6A4 LEU 91 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2jm6A4 LEU 91 HD23 0.00 0.04 0.06 -0.04 0.89 0.95 2jm6A4 LEU 92 H 0.00 0.53 -0.17 -0.55 8.37 8.18 2jm6A4 LEU 92 HA 0.00 0.06 0.53 -0.75 4.35 4.19 2jm6A4 LEU 92 HB2 0.00 -0.05 0.07 -0.04 1.64 1.61 2jm6A4 LEU 92 HB3 0.00 -0.03 0.04 -0.04 1.64 1.61 2jm6A4 LEU 92 HG 0.00 0.07 0.12 -0.04 1.64 1.78 2jm6A4 LEU 92 HD13 0.00 -0.00 -0.21 -0.04 0.93 0.68 2jm6A4 LEU 92 HD23 0.00 -0.04 -0.13 -0.04 0.89 0.68 2jm6A4 ASN 93 H 0.00 0.30 -0.43 -0.55 8.53 7.86 2jm6A4 ASN 93 HA 0.00 0.05 0.67 -0.75 4.76 4.73 2jm6A4 ASN 93 HB2 0.00 0.01 0.12 -0.04 2.88 2.97 2jm6A4 ASN 93 HB3 0.00 0.09 0.18 -0.04 2.79 3.02 2jm6A4 ASN 93 HD21 0.00 -0.01 0.02 -0.04 7.03 7.01 2jm6A4 ASN 93 HD22 0.00 -0.06 0.01 -0.04 7.74 7.65 2jm6A4 MET 94 H 0.00 0.66 0.03 -0.55 8.47 8.61 2jm6A4 MET 94 HA 0.00 0.17 0.55 -0.75 4.52 4.48 2jm6A4 MET 94 HB2 0.00 0.02 0.01 -0.04 2.15 2.13 2jm6A4 MET 94 HB3 0.00 -0.05 0.06 -0.04 2.03 2.00 2jm6A4 MET 94 HG2 0.00 0.08 -0.36 -0.04 2.63 2.31 2jm6A4 MET 94 HG3 0.00 -0.07 -0.05 -0.04 2.56 2.40 2jm6A4 MET 94 HE3 0.00 -0.02 0.02 -0.04 2.10 2.06