============================================================================= 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 ============================================================================= 2jm6A1 PRO 68 HA 0.00 0.05 0.22 -0.51 4.44 4.20 2jm6A1 PRO 68 HB2 0.00 -0.06 0.11 -0.04 2.28 2.29 2jm6A1 PRO 68 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 2jm6A1 PRO 68 HG2 0.00 -0.04 0.10 -0.04 2.03 2.04 2jm6A1 PRO 68 HG3 0.00 0.08 0.06 -0.04 2.03 2.12 2jm6A1 PRO 68 HD2 0.00 0.03 0.05 -0.04 3.68 3.71 2jm6A1 PRO 68 HD3 0.00 0.06 0.05 -0.04 3.65 3.72 2jm6A1 ALA 69 H 0.00 0.23 0.13 -0.55 8.40 8.21 2jm6A1 ALA 69 HA 0.00 0.16 0.51 -0.75 4.34 4.25 2jm6A1 ALA 69 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 2jm6A1 ASP 70 H 0.00 0.16 -0.22 -0.55 8.40 7.80 2jm6A1 ASP 70 HA 0.00 0.12 0.45 -0.75 4.63 4.45 2jm6A1 ASP 70 HB2 0.00 0.03 0.12 -0.04 2.71 2.82 2jm6A1 ASP 70 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 2jm6A1 LEU 71 H 0.00 0.32 -0.77 -0.55 8.37 7.37 2jm6A1 LEU 71 HA 0.00 0.06 0.45 -0.75 4.35 4.10 2jm6A1 LEU 71 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 2jm6A1 LEU 71 HB3 0.00 0.12 0.04 -0.04 1.64 1.76 2jm6A1 LEU 71 HG 0.00 -0.14 0.09 -0.04 1.64 1.55 2jm6A1 LEU 71 HD13 0.00 0.00 0.05 -0.04 0.93 0.94 2jm6A1 LEU 71 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2jm6A1 LYS 72 H 0.00 0.39 -0.47 -0.55 8.42 7.79 2jm6A1 LYS 72 HA 0.00 0.07 0.39 -0.75 4.32 4.02 2jm6A1 LYS 72 HB2 0.00 0.08 0.16 -0.04 1.87 2.07 2jm6A1 LYS 72 HB3 0.00 -0.00 0.13 -0.04 1.79 1.88 2jm6A1 LYS 72 HG2 0.00 -0.01 -0.26 -0.04 1.46 1.15 2jm6A1 LYS 72 HG3 0.00 -0.01 0.03 -0.04 1.46 1.44 2jm6A1 LYS 72 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 2jm6A1 LYS 72 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 2jm6A1 LYS 72 HE2 0.00 0.01 -0.00 -0.04 2.99 2.95 2jm6A1 LYS 72 HE3 0.00 0.03 0.02 -0.04 2.99 3.01 2jm6A1 ASP 73 H 0.00 0.27 -0.21 -0.55 8.40 7.91 2jm6A1 ASP 73 HA 0.00 0.10 0.45 -0.75 4.63 4.43 2jm6A1 ASP 73 HB2 0.00 0.11 0.09 -0.04 2.71 2.87 2jm6A1 ASP 73 HB3 0.00 0.02 0.06 -0.04 2.70 2.73 2jm6A1 GLU 74 H 0.00 0.14 -0.37 -0.55 8.60 7.82 2jm6A1 GLU 74 HA 0.00 0.10 0.52 -0.75 4.29 4.15 2jm6A1 GLU 74 HB2 0.00 0.06 0.22 -0.04 2.09 2.33 2jm6A1 GLU 74 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 2jm6A1 GLU 74 HG2 0.00 0.10 0.09 -0.04 2.34 2.49 2jm6A1 GLU 74 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 2jm6A1 CYS 75 H 0.00 0.80 0.09 -0.55 8.50 8.84 2jm6A1 CYS 75 HA 0.00 0.01 0.41 -0.75 4.58 4.25 2jm6A1 CYS 75 HB2 0.00 -0.02 0.05 -0.04 2.97 2.96 2jm6A1 CYS 75 HB3 0.00 -0.00 0.10 -0.04 2.97 3.03 2jm6A1 ALA 76 H 0.00 0.31 -0.50 -0.55 8.40 7.66 2jm6A1 ALA 76 HA 0.00 0.02 0.42 -0.75 4.34 4.02 2jm6A1 ALA 76 HB3 0.00 0.08 0.11 -0.04 1.41 1.56 2jm6A1 GLN 77 H 0.00 0.39 -0.35 -0.55 8.47 7.97 2jm6A1 GLN 77 HA 0.00 0.03 0.45 -0.75 4.36 4.09 2jm6A1 GLN 77 HB2 0.00 0.22 0.25 -0.04 2.15 2.58 2jm6A1 GLN 77 HB3 0.00 -0.05 0.04 -0.04 2.02 1.96 2jm6A1 GLN 77 HG2 0.00 -0.05 0.06 -0.04 2.40 2.37 2jm6A1 GLN 77 HG3 0.00 0.16 0.15 -0.04 2.39 2.66 2jm6A1 GLN 77 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 2jm6A1 GLN 77 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 2jm6A1 LEU 78 H 0.00 0.41 -0.04 -0.55 8.37 8.18 2jm6A1 LEU 78 HA 0.00 0.00 0.29 -0.75 4.35 3.89 2jm6A1 LEU 78 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 2jm6A1 LEU 78 HB3 0.00 0.10 0.09 -0.04 1.64 1.79 2jm6A1 LEU 78 HG 0.00 -0.01 0.05 -0.04 1.64 1.64 2jm6A1 LEU 78 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 2jm6A1 LEU 78 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 2jm6A1 ARG 79 H 0.00 0.55 -0.34 -0.55 8.46 8.11 2jm6A1 ARG 79 HA 0.00 0.02 0.47 -0.75 4.34 4.07 2jm6A1 ARG 79 HB2 0.00 0.17 0.20 -0.04 1.90 2.22 2jm6A1 ARG 79 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 2jm6A1 ARG 79 HG2 0.00 -0.06 0.04 -0.04 1.67 1.61 2jm6A1 ARG 79 HG3 0.00 0.27 0.07 -0.04 1.67 1.97 2jm6A1 ARG 79 HD2 0.00 -0.02 0.01 -0.04 3.22 3.16 2jm6A1 ARG 79 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 2jm6A1 ARG 80 H 0.00 0.56 0.00 -0.55 8.46 8.46 2jm6A1 ARG 80 HA 0.00 -0.02 0.40 -0.75 4.34 3.97 2jm6A1 ARG 80 HB2 0.00 0.12 0.20 -0.04 1.90 2.18 2jm6A1 ARG 80 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 2jm6A1 ARG 80 HG2 0.00 0.21 0.17 -0.04 1.67 2.01 2jm6A1 ARG 80 HG3 0.00 -0.04 0.04 -0.04 1.67 1.63 2jm6A1 ARG 80 HD2 0.00 -0.01 0.02 -0.04 3.22 3.20 2jm6A1 ARG 80 HD3 0.00 -0.02 0.05 -0.04 3.22 3.20 2jm6A1 ILE 81 H 0.00 0.72 -0.17 -0.55 8.25 8.26 2jm6A1 ILE 81 HA 0.00 0.02 0.49 -0.75 4.18 3.94 2jm6A1 ILE 81 HB 0.00 0.09 0.04 -0.04 1.89 1.97 2jm6A1 ILE 81 HG12 0.00 0.34 -0.31 -0.04 1.49 1.48 2jm6A1 ILE 81 HG13 0.00 -0.06 -0.10 -0.04 1.21 1.02 2jm6A1 ILE 81 HG23 0.00 -0.02 -0.00 -0.04 0.93 0.87 2jm6A1 ILE 81 HD13 0.00 -0.04 -0.05 -0.04 0.88 0.75 2jm6A1 GLY 82 H 0.00 0.49 -0.22 -0.55 8.43 8.15 2jm6A1 GLY 82 HA2 0.00 0.01 0.48 -0.51 4.01 3.99 2jm6A1 GLY 82 HA3 0.00 0.10 0.38 -0.51 4.01 3.98 2jm6A1 ASP 83 H 0.00 0.51 -0.09 -0.55 8.40 8.27 2jm6A1 ASP 83 HA 0.00 0.03 0.46 -0.75 4.63 4.37 2jm6A1 ASP 83 HB2 0.00 0.11 0.16 -0.04 2.71 2.94 2jm6A1 ASP 83 HB3 0.00 -0.04 0.05 -0.04 2.70 2.67 2jm6A1 LYS 84 H 0.00 0.57 -0.18 -0.55 8.42 8.26 2jm6A1 LYS 84 HA 0.00 0.02 0.42 -0.75 4.32 4.01 2jm6A1 LYS 84 HB2 0.00 -0.05 0.10 -0.04 1.87 1.87 2jm6A1 LYS 84 HB3 0.00 0.13 0.16 -0.04 1.79 2.04 2jm6A1 LYS 84 HG2 0.00 0.13 0.24 -0.04 1.46 1.79 2jm6A1 LYS 84 HG3 0.00 0.01 -0.25 -0.04 1.46 1.17 2jm6A1 LYS 84 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 2jm6A1 LYS 84 HD3 0.00 -0.02 0.01 -0.04 1.68 1.63 2jm6A1 LYS 84 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2jm6A1 LYS 84 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.92 2jm6A1 VAL 85 H 0.00 0.41 -0.33 -0.55 8.24 7.78 2jm6A1 VAL 85 HA 0.00 0.03 0.52 -0.75 4.13 3.93 2jm6A1 VAL 85 HB 0.00 0.15 0.21 -0.04 2.12 2.44 2jm6A1 VAL 85 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 2jm6A1 VAL 85 HG23 0.00 0.10 0.08 -0.04 0.95 1.09 2jm6A1 ASN 86 H 0.00 0.52 -0.05 -0.55 8.53 8.45 2jm6A1 ASN 86 HA 0.00 0.01 0.35 -0.75 4.76 4.37 2jm6A1 ASN 86 HB2 0.00 0.04 0.15 -0.04 2.88 3.02 2jm6A1 ASN 86 HB3 0.00 0.10 0.16 -0.04 2.79 3.01 2jm6A1 ASN 86 HD21 0.00 0.05 -0.19 -0.04 7.03 6.85 2jm6A1 ASN 86 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.62 2jm6A1 LEU 87 H 0.00 0.56 -0.25 -0.55 8.37 8.14 2jm6A1 LEU 87 HA 0.00 0.00 0.41 -0.75 4.35 4.01 2jm6A1 LEU 87 HB2 0.00 0.08 0.12 -0.04 1.64 1.80 2jm6A1 LEU 87 HB3 0.00 0.07 0.19 -0.04 1.64 1.87 2jm6A1 LEU 87 HG 0.00 -0.03 -0.00 -0.04 1.64 1.56 2jm6A1 LEU 87 HD13 0.00 -0.00 -0.21 -0.04 0.93 0.68 2jm6A1 LEU 87 HD23 0.00 -0.02 0.05 -0.04 0.89 0.88 2jm6A1 ARG 88 H 0.00 0.58 -0.11 -0.55 8.46 8.38 2jm6A1 ARG 88 HA 0.00 0.02 0.43 -0.75 4.34 4.03 2jm6A1 ARG 88 HB2 0.00 0.14 0.27 -0.04 1.90 2.27 2jm6A1 ARG 88 HB3 0.00 -0.04 0.02 -0.04 1.80 1.74 2jm6A1 ARG 88 HG2 0.00 0.04 0.10 -0.04 1.67 1.77 2jm6A1 ARG 88 HG3 0.00 -0.04 0.05 -0.04 1.67 1.64 2jm6A1 ARG 88 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 2jm6A1 ARG 88 HD3 0.00 -0.02 0.02 -0.04 3.22 3.17 2jm6A1 GLN 89 H 0.00 0.70 -0.00 -0.55 8.47 8.62 2jm6A1 GLN 89 HA 0.00 0.02 0.37 -0.75 4.36 4.00 2jm6A1 GLN 89 HB2 0.00 0.15 0.11 -0.04 2.15 2.36 2jm6A1 GLN 89 HB3 0.00 -0.03 0.00 -0.04 2.02 1.95 2jm6A1 GLN 89 HG2 0.00 -0.03 0.01 -0.04 2.40 2.33 2jm6A1 GLN 89 HG3 0.00 -0.02 0.04 -0.04 2.39 2.36 2jm6A1 GLN 89 HE21 0.00 0.02 -0.09 -0.04 6.97 6.85 2jm6A1 GLN 89 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 2jm6A1 LYS 90 H 0.00 0.44 -0.44 -0.55 8.42 7.86 2jm6A1 LYS 90 HA 0.00 -0.00 0.50 -0.75 4.32 4.07 2jm6A1 LYS 90 HB2 0.00 0.37 0.27 -0.04 1.87 2.46 2jm6A1 LYS 90 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 2jm6A1 LYS 90 HG2 0.00 -0.01 0.05 -0.04 1.46 1.46 2jm6A1 LYS 90 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 2jm6A1 LYS 90 HD2 0.00 -0.04 0.13 -0.04 1.69 1.74 2jm6A1 LYS 90 HD3 0.00 -0.02 0.03 -0.04 1.68 1.64 2jm6A1 LYS 90 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.93 2jm6A1 LYS 90 HE3 0.00 0.07 -0.12 -0.04 2.99 2.90 2jm6A1 LEU 91 H 0.00 0.48 -0.00 -0.55 8.37 8.30 2jm6A1 LEU 91 HA 0.00 0.13 0.46 -0.75 4.35 4.18 2jm6A1 LEU 91 HB2 0.00 0.08 0.14 -0.04 1.64 1.82 2jm6A1 LEU 91 HB3 0.00 -0.00 -0.00 -0.04 1.64 1.59 2jm6A1 LEU 91 HG 0.00 -0.05 0.03 -0.04 1.64 1.58 2jm6A1 LEU 91 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2jm6A1 LEU 91 HD23 0.00 -0.01 0.04 -0.04 0.89 0.89 2jm6A1 LEU 92 H 0.00 0.40 -0.27 -0.55 8.37 7.95 2jm6A1 LEU 92 HA 0.00 -0.01 0.37 -0.75 4.35 3.96 2jm6A1 LEU 92 HB2 0.00 0.11 0.06 -0.04 1.64 1.77 2jm6A1 LEU 92 HB3 0.00 0.12 0.14 -0.04 1.64 1.85 2jm6A1 LEU 92 HG 0.00 -0.03 0.03 -0.04 1.64 1.60 2jm6A1 LEU 92 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 2jm6A1 LEU 92 HD23 0.00 0.00 -0.21 -0.04 0.89 0.64 2jm6A1 ASN 93 H 0.00 0.28 -0.46 -0.55 8.53 7.80 2jm6A1 ASN 93 HA 0.00 0.05 0.60 -0.75 4.76 4.66 2jm6A1 ASN 93 HB2 0.00 0.12 0.23 -0.04 2.88 3.19 2jm6A1 ASN 93 HB3 0.00 -0.07 0.00 -0.04 2.79 2.68 2jm6A1 ASN 93 HD21 0.00 0.62 0.16 -0.04 7.03 7.77 2jm6A1 ASN 93 HD22 0.00 -0.12 0.01 -0.04 7.74 7.59 2jm6A1 MET 94 H 0.00 0.54 0.09 -0.55 8.47 8.55 2jm6A1 MET 94 HA 0.00 0.16 0.41 -0.75 4.52 4.33 2jm6A1 MET 94 HB2 0.00 -0.03 -0.04 -0.04 2.15 2.04 2jm6A1 MET 94 HB3 0.00 -0.05 0.06 -0.04 2.03 2.00 2jm6A1 MET 94 HG2 0.00 -0.01 0.06 -0.04 2.63 2.64 2jm6A1 MET 94 HG3 0.00 0.20 -0.37 -0.04 2.56 2.36 2jm6A1 MET 94 HE3 0.00 -0.01 -0.06 -0.04 2.10 1.99