============================================================================= 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 ============================================================================= 2jm6A15 PRO 68 HA 0.00 0.05 0.21 -0.51 4.44 4.19 2jm6A15 PRO 68 HB2 0.00 -0.06 0.09 -0.04 2.28 2.27 2jm6A15 PRO 68 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 2jm6A15 PRO 68 HG2 0.00 -0.06 0.06 -0.04 2.03 1.99 2jm6A15 PRO 68 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 2jm6A15 PRO 68 HD2 0.00 0.01 0.04 -0.04 3.68 3.69 2jm6A15 PRO 68 HD3 0.00 0.06 0.05 -0.04 3.65 3.72 2jm6A15 ALA 69 H 0.00 0.21 0.03 -0.55 8.40 8.10 2jm6A15 ALA 69 HA 0.00 0.23 0.85 -0.75 4.34 4.67 2jm6A15 ALA 69 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2jm6A15 ASP 70 H 0.00 0.18 -0.27 -0.55 8.40 7.76 2jm6A15 ASP 70 HA 0.00 0.20 0.68 -0.75 4.63 4.75 2jm6A15 ASP 70 HB2 0.00 0.05 -0.03 -0.04 2.71 2.68 2jm6A15 ASP 70 HB3 0.00 0.07 0.08 -0.04 2.70 2.81 2jm6A15 LEU 71 H 0.00 0.16 -0.07 -0.55 8.37 7.91 2jm6A15 LEU 71 HA 0.00 0.14 0.66 -0.75 4.35 4.39 2jm6A15 LEU 71 HB2 0.00 0.08 0.11 -0.04 1.64 1.79 2jm6A15 LEU 71 HB3 0.00 -0.03 0.20 -0.04 1.64 1.77 2jm6A15 LEU 71 HG 0.00 0.07 0.02 -0.04 1.64 1.69 2jm6A15 LEU 71 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 2jm6A15 LEU 71 HD23 0.00 -0.02 -0.09 -0.04 0.89 0.74 2jm6A15 LYS 72 H 0.00 0.33 -0.93 -0.55 8.42 7.27 2jm6A15 LYS 72 HA 0.00 0.17 0.55 -0.75 4.32 4.29 2jm6A15 LYS 72 HB2 0.00 0.04 -0.00 -0.04 1.87 1.86 2jm6A15 LYS 72 HB3 0.00 0.01 -0.02 -0.04 1.79 1.73 2jm6A15 LYS 72 HG2 0.00 0.16 -0.07 -0.04 1.46 1.51 2jm6A15 LYS 72 HG3 0.00 -0.09 0.02 -0.04 1.46 1.35 2jm6A15 LYS 72 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.61 2jm6A15 LYS 72 HD3 0.00 0.05 0.08 -0.04 1.68 1.78 2jm6A15 LYS 72 HE2 0.00 -0.01 0.05 -0.04 2.99 2.98 2jm6A15 LYS 72 HE3 0.00 0.10 0.11 -0.04 2.99 3.16 2jm6A15 ASP 73 H 0.00 0.20 0.00 -0.55 8.40 8.06 2jm6A15 ASP 73 HA 0.00 0.12 0.37 -0.75 4.63 4.37 2jm6A15 ASP 73 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 2jm6A15 ASP 73 HB3 0.00 0.05 0.05 -0.04 2.70 2.76 2jm6A15 GLU 74 H 0.00 0.07 -0.25 -0.55 8.60 7.87 2jm6A15 GLU 74 HA 0.00 0.10 0.31 -0.75 4.29 3.95 2jm6A15 GLU 74 HB2 0.00 0.00 0.05 -0.04 2.09 2.10 2jm6A15 GLU 74 HB3 0.00 0.07 -0.01 -0.04 1.99 2.00 2jm6A15 GLU 74 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 2jm6A15 GLU 74 HG3 0.00 0.05 0.02 -0.04 2.34 2.36 2jm6A15 CYS 75 H 0.00 0.31 -0.28 -0.55 8.50 7.98 2jm6A15 CYS 75 HA 0.00 0.04 0.39 -0.75 4.58 4.26 2jm6A15 CYS 75 HB2 0.00 -0.01 0.06 -0.04 2.97 2.98 2jm6A15 CYS 75 HB3 0.00 0.03 0.13 -0.04 2.97 3.09 2jm6A15 ALA 76 H 0.00 0.41 -0.30 -0.55 8.40 7.97 2jm6A15 ALA 76 HA 0.00 0.05 0.40 -0.75 4.34 4.03 2jm6A15 ALA 76 HB3 0.00 0.03 0.12 -0.04 1.41 1.51 2jm6A15 GLN 77 H 0.00 0.64 -0.04 -0.55 8.47 8.52 2jm6A15 GLN 77 HA 0.00 0.06 0.52 -0.75 4.36 4.18 2jm6A15 GLN 77 HB2 0.00 -0.04 0.08 -0.04 2.15 2.16 2jm6A15 GLN 77 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2jm6A15 GLN 77 HG2 0.00 0.14 0.21 -0.04 2.40 2.71 2jm6A15 GLN 77 HG3 0.00 -0.01 -0.11 -0.04 2.39 2.23 2jm6A15 GLN 77 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.92 2jm6A15 GLN 77 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 2jm6A15 LEU 78 H 0.00 0.61 -0.17 -0.55 8.37 8.26 2jm6A15 LEU 78 HA 0.00 -0.01 0.41 -0.75 4.35 3.99 2jm6A15 LEU 78 HB2 0.00 0.28 0.16 -0.04 1.64 2.04 2jm6A15 LEU 78 HB3 0.00 0.06 0.08 -0.04 1.64 1.74 2jm6A15 LEU 78 HG 0.00 -0.03 0.06 -0.04 1.64 1.63 2jm6A15 LEU 78 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 2jm6A15 LEU 78 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.79 2jm6A15 ARG 79 H 0.00 0.54 -0.26 -0.55 8.46 8.19 2jm6A15 ARG 79 HA 0.00 0.01 0.45 -0.75 4.34 4.05 2jm6A15 ARG 79 HB2 0.00 0.20 0.17 -0.04 1.90 2.23 2jm6A15 ARG 79 HB3 0.00 -0.05 0.04 -0.04 1.80 1.75 2jm6A15 ARG 79 HG2 0.00 0.30 0.14 -0.04 1.67 2.07 2jm6A15 ARG 79 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 2jm6A15 ARG 79 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 2jm6A15 ARG 79 HD3 0.00 -0.02 0.03 -0.04 3.22 3.20 2jm6A15 ARG 80 H 0.00 0.33 -0.34 -0.55 8.46 7.90 2jm6A15 ARG 80 HA 0.00 0.02 0.42 -0.75 4.34 4.02 2jm6A15 ARG 80 HB2 0.00 0.04 0.16 -0.04 1.90 2.06 2jm6A15 ARG 80 HB3 0.00 0.20 0.20 -0.04 1.80 2.16 2jm6A15 ARG 80 HG2 0.00 -0.01 0.01 -0.04 1.67 1.63 2jm6A15 ARG 80 HG3 0.00 -0.04 -0.07 -0.04 1.67 1.52 2jm6A15 ARG 80 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2jm6A15 ARG 80 HD3 0.00 -0.03 0.07 -0.04 3.22 3.22 2jm6A15 ILE 81 H 0.00 0.51 -0.10 -0.55 8.25 8.11 2jm6A15 ILE 81 HA 0.00 0.03 0.46 -0.75 4.18 3.91 2jm6A15 ILE 81 HB 0.00 0.06 0.15 -0.04 1.89 2.06 2jm6A15 ILE 81 HG12 0.00 0.22 0.13 -0.04 1.49 1.80 2jm6A15 ILE 81 HG13 0.00 -0.06 0.00 -0.04 1.21 1.11 2jm6A15 ILE 81 HG23 0.00 -0.02 -0.01 -0.04 0.93 0.87 2jm6A15 ILE 81 HD13 0.00 -0.04 -0.02 -0.04 0.88 0.77 2jm6A15 GLY 82 H 0.00 0.64 -0.02 -0.55 8.43 8.49 2jm6A15 GLY 82 HA2 0.00 0.02 0.43 -0.51 4.01 3.94 2jm6A15 GLY 82 HA3 0.00 0.09 0.32 -0.51 4.01 3.91 2jm6A15 ASP 83 H 0.00 0.42 -0.36 -0.55 8.40 7.91 2jm6A15 ASP 83 HA 0.00 0.03 0.52 -0.75 4.63 4.43 2jm6A15 ASP 83 HB2 0.00 0.21 0.16 -0.04 2.71 3.04 2jm6A15 ASP 83 HB3 0.00 0.05 0.13 -0.04 2.70 2.84 2jm6A15 LYS 84 H 0.00 0.53 -0.18 -0.55 8.42 8.21 2jm6A15 LYS 84 HA 0.00 0.02 0.43 -0.75 4.32 4.02 2jm6A15 LYS 84 HB2 0.00 0.17 0.22 -0.04 1.87 2.22 2jm6A15 LYS 84 HB3 0.00 0.06 0.17 -0.04 1.79 1.98 2jm6A15 LYS 84 HG2 0.00 -0.05 0.08 -0.04 1.46 1.44 2jm6A15 LYS 84 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2jm6A15 LYS 84 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2jm6A15 LYS 84 HD3 0.00 0.02 0.00 -0.04 1.68 1.66 2jm6A15 LYS 84 HE2 0.00 0.05 -0.39 -0.04 2.99 2.61 2jm6A15 LYS 84 HE3 0.00 -0.05 -0.13 -0.04 2.99 2.77 2jm6A15 VAL 85 H 0.00 0.42 -0.11 -0.55 8.24 8.00 2jm6A15 VAL 85 HA 0.00 0.05 0.54 -0.75 4.13 3.97 2jm6A15 VAL 85 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 2jm6A15 VAL 85 HG13 0.00 0.03 0.05 -0.04 0.97 1.00 2jm6A15 VAL 85 HG23 0.00 0.03 0.03 -0.04 0.95 0.98 2jm6A15 ASN 86 H 0.00 0.38 -0.32 -0.55 8.53 8.04 2jm6A15 ASN 86 HA 0.00 0.01 0.43 -0.75 4.76 4.44 2jm6A15 ASN 86 HB2 0.00 0.10 0.17 -0.04 2.88 3.10 2jm6A15 ASN 86 HB3 0.00 0.08 0.26 -0.04 2.79 3.09 2jm6A15 ASN 86 HD21 0.00 0.06 -0.16 -0.04 7.03 6.89 2jm6A15 ASN 86 HD22 0.00 -0.03 -0.08 -0.04 7.74 7.59 2jm6A15 LEU 87 H 0.00 0.64 -0.17 -0.55 8.37 8.30 2jm6A15 LEU 87 HA 0.00 0.02 0.45 -0.75 4.35 4.07 2jm6A15 LEU 87 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 2jm6A15 LEU 87 HB3 0.00 0.14 0.21 -0.04 1.64 1.95 2jm6A15 LEU 87 HG 0.00 -0.02 -0.21 -0.04 1.64 1.38 2jm6A15 LEU 87 HD13 0.00 -0.01 0.04 -0.04 0.93 0.91 2jm6A15 LEU 87 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 2jm6A15 ARG 88 H 0.00 0.53 -0.10 -0.55 8.46 8.34 2jm6A15 ARG 88 HA 0.00 0.02 0.40 -0.75 4.34 4.00 2jm6A15 ARG 88 HB2 0.00 0.06 0.16 -0.04 1.90 2.08 2jm6A15 ARG 88 HB3 0.00 0.02 0.24 -0.04 1.80 2.02 2jm6A15 ARG 88 HG2 0.00 -0.03 -0.00 -0.04 1.67 1.60 2jm6A15 ARG 88 HG3 0.00 0.00 -0.19 -0.04 1.67 1.44 2jm6A15 ARG 88 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 2jm6A15 ARG 88 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2jm6A15 GLN 89 H 0.00 0.80 -0.03 -0.55 8.47 8.70 2jm6A15 GLN 89 HA 0.00 0.03 0.47 -0.75 4.36 4.11 2jm6A15 GLN 89 HB2 0.00 0.16 0.13 -0.04 2.15 2.40 2jm6A15 GLN 89 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 2jm6A15 GLN 89 HG2 0.00 -0.02 0.02 -0.04 2.40 2.35 2jm6A15 GLN 89 HG3 0.00 -0.02 0.04 -0.04 2.39 2.36 2jm6A15 GLN 89 HE21 0.00 -0.03 0.01 -0.04 6.97 6.90 2jm6A15 GLN 89 HE22 0.00 -0.00 -0.16 -0.04 7.69 7.49 2jm6A15 LYS 90 H 0.00 0.40 -0.42 -0.55 8.42 7.84 2jm6A15 LYS 90 HA 0.00 -0.00 0.44 -0.75 4.32 4.01 2jm6A15 LYS 90 HB2 0.00 0.27 0.24 -0.04 1.87 2.33 2jm6A15 LYS 90 HB3 0.00 0.12 0.24 -0.04 1.79 2.11 2jm6A15 LYS 90 HG2 0.00 -0.04 0.07 -0.04 1.46 1.44 2jm6A15 LYS 90 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2jm6A15 LYS 90 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 2jm6A15 LYS 90 HD3 0.00 0.03 -0.09 -0.04 1.68 1.58 2jm6A15 LYS 90 HE2 0.00 -0.12 -0.36 -0.04 2.99 2.47 2jm6A15 LYS 90 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2jm6A15 LEU 91 H 0.00 0.56 -0.07 -0.55 8.37 8.32 2jm6A15 LEU 91 HA 0.00 -0.07 0.44 -0.75 4.35 3.97 2jm6A15 LEU 91 HB2 0.00 0.13 0.11 -0.04 1.64 1.83 2jm6A15 LEU 91 HB3 0.00 -0.02 -0.02 -0.04 1.64 1.56 2jm6A15 LEU 91 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 2jm6A15 LEU 91 HD13 0.00 -0.01 0.01 -0.04 0.93 0.88 2jm6A15 LEU 91 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 2jm6A15 LEU 92 H 0.00 0.33 -0.35 -0.55 8.37 7.81 2jm6A15 LEU 92 HA 0.00 -0.00 0.43 -0.75 4.35 4.02 2jm6A15 LEU 92 HB2 0.00 0.07 0.09 -0.04 1.64 1.76 2jm6A15 LEU 92 HB3 0.00 0.08 0.20 -0.04 1.64 1.87 2jm6A15 LEU 92 HG 0.00 -0.02 0.04 -0.04 1.64 1.62 2jm6A15 LEU 92 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 2jm6A15 LEU 92 HD23 0.00 0.00 -0.20 -0.04 0.89 0.65 2jm6A15 ASN 93 H 0.00 0.49 -0.31 -0.55 8.53 8.17 2jm6A15 ASN 93 HA 0.00 0.01 0.52 -0.75 4.76 4.54 2jm6A15 ASN 93 HB2 0.00 0.10 0.24 -0.04 2.88 3.18 2jm6A15 ASN 93 HB3 0.00 -0.07 0.03 -0.04 2.79 2.71 2jm6A15 ASN 93 HD21 0.00 -0.10 -0.03 -0.04 7.03 6.87 2jm6A15 ASN 93 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 2jm6A15 MET 94 H 0.00 0.56 0.06 -0.55 8.47 8.55 2jm6A15 MET 94 HA 0.00 0.16 0.33 -0.75 4.52 4.26 2jm6A15 MET 94 HB2 0.00 -0.05 -0.06 -0.04 2.15 2.00 2jm6A15 MET 94 HB3 0.00 -0.05 0.06 -0.04 2.03 1.99 2jm6A15 MET 94 HG2 0.00 0.01 0.09 -0.04 2.63 2.69 2jm6A15 MET 94 HG3 0.00 0.15 -0.36 -0.04 2.56 2.30 2jm6A15 MET 94 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.05