============================================================================= 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 ============================================================================= 2jm6A6 PRO 68 HA 0.00 0.03 0.23 -0.51 4.44 4.19 2jm6A6 PRO 68 HB2 0.00 -0.05 0.07 -0.04 2.28 2.25 2jm6A6 PRO 68 HB3 0.00 0.05 0.04 -0.04 2.02 2.07 2jm6A6 PRO 68 HG2 0.00 0.03 0.05 -0.04 2.03 2.07 2jm6A6 PRO 68 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 2jm6A6 PRO 68 HD2 0.00 -0.06 0.05 -0.04 3.68 3.63 2jm6A6 PRO 68 HD3 0.00 0.06 0.03 -0.04 3.65 3.70 2jm6A6 ALA 69 H 0.00 0.23 0.05 -0.55 8.40 8.13 2jm6A6 ALA 69 HA 0.00 0.18 0.75 -0.75 4.34 4.51 2jm6A6 ALA 69 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2jm6A6 ASP 70 H 0.00 0.29 -0.65 -0.55 8.40 7.49 2jm6A6 ASP 70 HA 0.00 0.18 0.65 -0.75 4.63 4.71 2jm6A6 ASP 70 HB2 0.00 0.03 0.05 -0.04 2.71 2.76 2jm6A6 ASP 70 HB3 0.00 0.04 0.04 -0.04 2.70 2.74 2jm6A6 LEU 71 H 0.00 0.20 -0.14 -0.55 8.37 7.89 2jm6A6 LEU 71 HA 0.00 0.21 0.79 -0.75 4.35 4.59 2jm6A6 LEU 71 HB2 0.00 0.09 0.09 -0.04 1.64 1.77 2jm6A6 LEU 71 HB3 0.00 -0.05 0.20 -0.04 1.64 1.75 2jm6A6 LEU 71 HG 0.00 0.06 0.02 -0.04 1.64 1.67 2jm6A6 LEU 71 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2jm6A6 LEU 71 HD23 0.00 0.01 -0.20 -0.04 0.89 0.66 2jm6A6 LYS 72 H 0.00 0.28 -0.64 -0.55 8.42 7.51 2jm6A6 LYS 72 HA 0.00 0.10 0.38 -0.75 4.32 4.04 2jm6A6 LYS 72 HB2 0.00 0.03 0.02 -0.04 1.87 1.88 2jm6A6 LYS 72 HB3 0.00 0.02 0.09 -0.04 1.79 1.86 2jm6A6 LYS 72 HG2 0.00 0.19 0.06 -0.04 1.46 1.67 2jm6A6 LYS 72 HG3 0.00 -0.08 0.00 -0.04 1.46 1.34 2jm6A6 LYS 72 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 2jm6A6 LYS 72 HD3 0.00 0.04 0.09 -0.04 1.68 1.77 2jm6A6 LYS 72 HE2 0.00 -0.00 0.03 -0.04 2.99 2.97 2jm6A6 LYS 72 HE3 0.00 0.06 0.07 -0.04 2.99 3.08 2jm6A6 ASP 73 H 0.00 0.20 -0.15 -0.55 8.40 7.90 2jm6A6 ASP 73 HA 0.00 0.10 0.33 -0.75 4.63 4.31 2jm6A6 ASP 73 HB2 0.00 0.02 0.03 -0.04 2.71 2.71 2jm6A6 ASP 73 HB3 0.00 0.05 0.04 -0.04 2.70 2.75 2jm6A6 GLU 74 H 0.00 0.07 -0.41 -0.55 8.60 7.71 2jm6A6 GLU 74 HA 0.00 0.11 0.47 -0.75 4.29 4.11 2jm6A6 GLU 74 HB2 0.00 0.10 0.15 -0.04 2.09 2.30 2jm6A6 GLU 74 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 2jm6A6 GLU 74 HG2 0.00 0.05 0.04 -0.04 2.34 2.39 2jm6A6 GLU 74 HG3 0.00 0.04 0.03 -0.04 2.34 2.36 2jm6A6 CYS 75 H 0.00 0.54 -0.00 -0.55 8.50 8.49 2jm6A6 CYS 75 HA 0.00 0.02 0.38 -0.75 4.58 4.22 2jm6A6 CYS 75 HB2 0.00 -0.01 0.05 -0.04 2.97 2.97 2jm6A6 CYS 75 HB3 0.00 0.00 0.11 -0.04 2.97 3.04 2jm6A6 ALA 76 H 0.00 0.45 -0.34 -0.55 8.40 7.97 2jm6A6 ALA 76 HA 0.00 0.04 0.44 -0.75 4.34 4.06 2jm6A6 ALA 76 HB3 0.00 0.03 0.09 -0.04 1.41 1.48 2jm6A6 GLN 77 H 0.00 0.41 -0.17 -0.55 8.47 8.16 2jm6A6 GLN 77 HA 0.00 0.07 0.54 -0.75 4.36 4.22 2jm6A6 GLN 77 HB2 0.00 0.10 0.23 -0.04 2.15 2.44 2jm6A6 GLN 77 HB3 0.00 -0.04 0.06 -0.04 2.02 1.99 2jm6A6 GLN 77 HG2 0.00 -0.03 0.04 -0.04 2.40 2.37 2jm6A6 GLN 77 HG3 0.00 0.05 0.10 -0.04 2.39 2.50 2jm6A6 GLN 77 HE21 0.00 0.41 0.02 -0.04 6.97 7.35 2jm6A6 GLN 77 HE22 0.00 -0.07 -0.03 -0.04 7.69 7.55 2jm6A6 LEU 78 H 0.00 0.83 0.09 -0.55 8.37 8.74 2jm6A6 LEU 78 HA 0.00 -0.01 0.33 -0.75 4.35 3.92 2jm6A6 LEU 78 HB2 0.00 0.03 0.14 -0.04 1.64 1.77 2jm6A6 LEU 78 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 2jm6A6 LEU 78 HG 0.00 0.08 0.06 -0.04 1.64 1.74 2jm6A6 LEU 78 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 2jm6A6 LEU 78 HD23 0.00 -0.01 0.03 -0.04 0.89 0.86 2jm6A6 ARG 79 H 0.00 0.56 -0.29 -0.55 8.46 8.18 2jm6A6 ARG 79 HA 0.00 0.03 0.52 -0.75 4.34 4.13 2jm6A6 ARG 79 HB2 0.00 0.14 0.14 -0.04 1.90 2.13 2jm6A6 ARG 79 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 2jm6A6 ARG 79 HG2 0.00 -0.06 0.04 -0.04 1.67 1.61 2jm6A6 ARG 79 HG3 0.00 0.17 0.13 -0.04 1.67 1.94 2jm6A6 ARG 79 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 2jm6A6 ARG 79 HD3 0.00 -0.06 -0.00 -0.04 3.22 3.12 2jm6A6 ARG 80 H 0.00 0.34 -0.21 -0.55 8.46 8.04 2jm6A6 ARG 80 HA 0.00 0.01 0.41 -0.75 4.34 4.00 2jm6A6 ARG 80 HB2 0.00 0.05 0.18 -0.04 1.90 2.10 2jm6A6 ARG 80 HB3 0.00 0.12 0.28 -0.04 1.80 2.16 2jm6A6 ARG 80 HG2 0.00 -0.02 -0.19 -0.04 1.67 1.42 2jm6A6 ARG 80 HG3 0.00 -0.03 0.05 -0.04 1.67 1.65 2jm6A6 ARG 80 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2jm6A6 ARG 80 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2jm6A6 ILE 81 H 0.00 0.78 -0.05 -0.55 8.25 8.44 2jm6A6 ILE 81 HA 0.00 0.04 0.46 -0.75 4.18 3.93 2jm6A6 ILE 81 HB 0.00 0.05 0.08 -0.04 1.89 1.98 2jm6A6 ILE 81 HG12 0.00 0.32 -0.29 -0.04 1.49 1.49 2jm6A6 ILE 81 HG13 0.00 -0.05 -0.08 -0.04 1.21 1.04 2jm6A6 ILE 81 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.85 2jm6A6 ILE 81 HD13 0.00 -0.04 -0.04 -0.04 0.88 0.76 2jm6A6 GLY 82 H 0.00 0.61 -0.08 -0.55 8.43 8.41 2jm6A6 GLY 82 HA2 0.00 0.00 0.41 -0.51 4.01 3.92 2jm6A6 GLY 82 HA3 0.00 0.11 0.36 -0.51 4.01 3.97 2jm6A6 ASP 83 H 0.00 0.76 -0.05 -0.55 8.40 8.56 2jm6A6 ASP 83 HA 0.00 0.02 0.48 -0.75 4.63 4.37 2jm6A6 ASP 83 HB2 0.00 0.12 0.13 -0.04 2.71 2.92 2jm6A6 ASP 83 HB3 0.00 -0.05 0.06 -0.04 2.70 2.67 2jm6A6 LYS 84 H 0.00 0.36 -0.45 -0.55 8.42 7.78 2jm6A6 LYS 84 HA 0.00 0.03 0.49 -0.75 4.32 4.09 2jm6A6 LYS 84 HB2 0.00 0.33 0.25 -0.04 1.87 2.40 2jm6A6 LYS 84 HB3 0.00 0.03 0.17 -0.04 1.79 1.95 2jm6A6 LYS 84 HG2 0.00 -0.06 0.06 -0.04 1.46 1.42 2jm6A6 LYS 84 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2jm6A6 LYS 84 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2jm6A6 LYS 84 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2jm6A6 LYS 84 HE2 0.00 0.04 -0.17 -0.04 2.99 2.81 2jm6A6 LYS 84 HE3 0.00 -0.04 -0.10 -0.04 2.99 2.82 2jm6A6 VAL 85 H 0.00 0.60 0.02 -0.55 8.24 8.31 2jm6A6 VAL 85 HA 0.00 0.04 0.49 -0.75 4.13 3.90 2jm6A6 VAL 85 HB 0.00 0.02 0.14 -0.04 2.12 2.24 2jm6A6 VAL 85 HG13 0.00 0.05 0.08 -0.04 0.97 1.06 2jm6A6 VAL 85 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 2jm6A6 ASN 86 H 0.00 0.49 -0.25 -0.55 8.53 8.23 2jm6A6 ASN 86 HA 0.00 0.01 0.40 -0.75 4.76 4.42 2jm6A6 ASN 86 HB2 0.00 0.10 0.13 -0.04 2.88 3.07 2jm6A6 ASN 86 HB3 0.00 0.06 0.15 -0.04 2.79 2.96 2jm6A6 ASN 86 HD21 0.00 0.06 -0.23 -0.04 7.03 6.83 2jm6A6 ASN 86 HD22 0.00 -0.03 -0.07 -0.04 7.74 7.61 2jm6A6 LEU 87 H 0.00 0.48 -0.32 -0.55 8.37 7.98 2jm6A6 LEU 87 HA 0.00 -0.01 0.43 -0.75 4.35 4.02 2jm6A6 LEU 87 HB2 0.00 0.08 0.20 -0.04 1.64 1.87 2jm6A6 LEU 87 HB3 0.00 0.21 0.26 -0.04 1.64 2.07 2jm6A6 LEU 87 HG 0.00 -0.03 -0.19 -0.04 1.64 1.38 2jm6A6 LEU 87 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 2jm6A6 LEU 87 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 2jm6A6 ARG 88 H 0.00 0.48 -0.15 -0.55 8.46 8.24 2jm6A6 ARG 88 HA 0.00 0.03 0.42 -0.75 4.34 4.04 2jm6A6 ARG 88 HB2 0.00 0.10 0.20 -0.04 1.90 2.16 2jm6A6 ARG 88 HB3 0.00 -0.03 0.04 -0.04 1.80 1.77 2jm6A6 ARG 88 HG2 0.00 0.31 0.13 -0.04 1.67 2.07 2jm6A6 ARG 88 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 2jm6A6 ARG 88 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 2jm6A6 ARG 88 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 2jm6A6 GLN 89 H 0.00 0.66 -0.07 -0.55 8.47 8.51 2jm6A6 GLN 89 HA 0.00 0.02 0.39 -0.75 4.36 4.01 2jm6A6 GLN 89 HB2 0.00 0.09 0.11 -0.04 2.15 2.31 2jm6A6 GLN 89 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 2jm6A6 GLN 89 HG2 0.00 0.25 0.10 -0.04 2.40 2.71 2jm6A6 GLN 89 HG3 0.00 -0.05 -0.00 -0.04 2.39 2.29 2jm6A6 GLN 89 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2jm6A6 GLN 89 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.63 2jm6A6 LYS 90 H 0.00 0.46 -0.42 -0.55 8.42 7.90 2jm6A6 LYS 90 HA 0.00 0.02 0.50 -0.75 4.32 4.08 2jm6A6 LYS 90 HB2 0.00 0.11 0.15 -0.04 1.87 2.09 2jm6A6 LYS 90 HB3 0.00 0.17 0.23 -0.04 1.79 2.14 2jm6A6 LYS 90 HG2 0.00 -0.05 0.05 -0.04 1.46 1.43 2jm6A6 LYS 90 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 2jm6A6 LYS 90 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.59 2jm6A6 LYS 90 HD3 0.00 0.09 -0.18 -0.04 1.68 1.55 2jm6A6 LYS 90 HE2 0.00 -0.07 -0.13 -0.04 2.99 2.75 2jm6A6 LYS 90 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 2jm6A6 LEU 91 H 0.00 0.54 -0.03 -0.55 8.37 8.34 2jm6A6 LEU 91 HA 0.00 -0.03 0.47 -0.75 4.35 4.04 2jm6A6 LEU 91 HB2 0.00 0.11 0.18 -0.04 1.64 1.88 2jm6A6 LEU 91 HB3 0.00 -0.00 0.02 -0.04 1.64 1.61 2jm6A6 LEU 91 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 2jm6A6 LEU 91 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 2jm6A6 LEU 91 HD23 0.00 -0.01 0.03 -0.04 0.89 0.87 2jm6A6 LEU 92 H 0.00 0.40 -0.27 -0.55 8.37 7.96 2jm6A6 LEU 92 HA 0.00 0.06 0.52 -0.75 4.35 4.18 2jm6A6 LEU 92 HB2 0.00 -0.00 0.05 -0.04 1.64 1.64 2jm6A6 LEU 92 HB3 0.00 -0.01 0.13 -0.04 1.64 1.72 2jm6A6 LEU 92 HG 0.00 0.00 0.07 -0.04 1.64 1.67 2jm6A6 LEU 92 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2jm6A6 LEU 92 HD23 0.00 -0.01 -0.17 -0.04 0.89 0.68 2jm6A6 ASN 93 H 0.00 0.31 -0.34 -0.55 8.53 7.95 2jm6A6 ASN 93 HA 0.00 0.06 0.67 -0.75 4.76 4.74 2jm6A6 ASN 93 HB2 0.00 0.01 0.11 -0.04 2.88 2.95 2jm6A6 ASN 93 HB3 0.00 0.02 0.16 -0.04 2.79 2.93 2jm6A6 ASN 93 HD21 0.00 0.00 0.03 -0.04 7.03 7.02 2jm6A6 ASN 93 HD22 0.00 -0.06 0.02 -0.04 7.74 7.66 2jm6A6 MET 94 H 0.00 0.50 -0.05 -0.55 8.47 8.37 2jm6A6 MET 94 HA 0.00 0.16 0.59 -0.75 4.52 4.52 2jm6A6 MET 94 HB2 0.00 0.05 0.06 -0.04 2.15 2.22 2jm6A6 MET 94 HB3 0.00 -0.05 0.06 -0.04 2.03 1.99 2jm6A6 MET 94 HG2 0.00 0.05 -0.07 -0.04 2.63 2.58 2jm6A6 MET 94 HG3 0.00 -0.05 -0.45 -0.04 2.56 2.02 2jm6A6 MET 94 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05