============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 4 0.900 -10.089 15.908 0.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rm9A2 ASP 1 HA -0.03 0.01 0.19 -0.75 4.63 4.06 2rm9A2 ASP 1 HB3 -0.01 0.04 -0.14 -0.04 2.70 2.55 2rm9A2 ASP 1 HB2 -0.00 -0.04 0.03 -0.04 2.71 2.65 2rm9A2 LEU 2 H 0.00 0.06 0.06 -0.55 8.37 7.94 2rm9A2 LEU 2 HA -0.01 0.05 0.34 -0.75 4.35 3.97 2rm9A2 LEU 2 HB3 -0.01 0.28 0.15 -0.04 1.64 2.02 2rm9A2 LEU 2 HG -0.00 -0.05 -0.18 -0.04 1.64 1.37 2rm9A2 LEU 2 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 2rm9A2 LEU 2 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 2rm9A2 LEU 2 HB2 -0.00 -0.02 0.19 -0.04 1.64 1.77 2rm9A2 SER 3 H 0.03 0.06 0.12 -0.55 8.46 8.12 2rm9A2 SER 3 HA 0.03 0.13 0.23 -0.75 4.49 4.13 2rm9A2 SER 3 HB3 0.02 0.00 0.08 -0.04 3.93 3.98 2rm9A2 SER 3 HB2 0.01 0.03 -0.44 -0.04 3.95 3.51 2rm9A2 HIS 5 H 0.13 0.11 0.03 -0.55 8.41 8.14 2rm9A2 HIS 5 HA 0.00 -0.07 0.12 -0.75 4.63 3.92 2rm9A2 HIS 5 HB3 0.00 0.06 -0.08 -0.04 3.20 3.13 2rm9A2 HIS 5 HD2 0.00 -0.05 0.01 -0.04 6.97 6.88 2rm9A2 HIS 5 HE1 0.00 0.03 -0.00 -0.04 7.75 7.73 2rm9A2 HIS 5 HB2 0.00 -0.01 -0.05 -0.04 3.26 3.17 2rm9A2 LEU 7 H 0.02 0.20 0.02 -0.55 8.37 8.06 2rm9A2 LEU 7 HA -0.02 -0.07 0.45 -0.75 4.35 3.95 2rm9A2 LEU 7 HB3 -0.00 0.02 0.14 -0.04 1.64 1.76 2rm9A2 LEU 7 HG 0.01 0.03 0.08 -0.04 1.64 1.71 2rm9A2 LEU 7 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 2rm9A2 LEU 7 HD23 0.00 0.01 0.05 -0.04 0.89 0.91 2rm9A2 LEU 7 HB2 -0.00 -0.04 0.15 -0.04 1.64 1.70 2rm9A2 ARG 8 H -0.02 0.26 -0.41 -0.55 8.46 7.73 2rm9A2 ARG 8 HA 0.03 0.24 0.89 -0.75 4.34 4.75 2rm9A2 ARG 8 HB3 0.11 0.04 -0.08 -0.04 1.80 1.83 2rm9A2 ARG 8 HG3 0.13 0.03 -0.05 -0.04 1.67 1.73 2rm9A2 ARG 8 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 2rm9A2 ARG 8 HB2 0.15 0.01 0.01 -0.04 1.90 2.03 2rm9A2 ARG 8 HG2 0.06 0.06 -0.17 -0.04 1.67 1.58 2rm9A2 ARG 8 HD2 0.05 -0.01 -0.00 -0.04 3.22 3.22 2rm9A2 LYS 9 H -0.05 0.09 0.04 -0.55 8.42 7.96 2rm9A2 LYS 9 HA -0.00 0.15 0.34 -0.75 4.32 4.06 2rm9A2 LYS 9 HB3 -0.08 0.03 0.14 -0.04 1.79 1.84 2rm9A2 LYS 9 HG3 -0.03 0.03 0.06 -0.04 1.46 1.48 2rm9A2 LYS 9 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 2rm9A2 LYS 9 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 2rm9A2 LYS 9 HB2 -0.03 0.05 0.06 -0.04 1.87 1.90 2rm9A2 LYS 9 HG2 -0.02 -0.00 0.10 -0.04 1.46 1.50 2rm9A2 LYS 9 HD2 -0.04 0.03 0.05 -0.04 1.69 1.68 2rm9A2 LYS 9 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.93 2rm9A2 ILE 11 H 0.00 0.14 -0.33 -0.55 8.25 7.51 2rm9A2 ILE 11 HA 0.00 -0.07 0.20 -0.75 4.18 3.56 2rm9A2 ILE 11 HB 0.01 0.06 0.08 -0.04 1.89 1.99 2rm9A2 ILE 11 HG13 0.00 -0.05 0.03 -0.04 1.21 1.15 2rm9A2 ILE 11 HG23 0.01 0.00 -0.01 -0.04 0.93 0.89 2rm9A2 ILE 11 HD13 0.01 0.00 0.12 -0.04 0.88 0.97 2rm9A2 ILE 11 HG12 0.00 -0.03 0.03 -0.04 1.49 1.45 2rm9A2 GLU 12 H 0.01 0.17 -0.01 -0.55 8.60 8.22 2rm9A2 GLU 12 HA 0.01 0.05 0.34 -0.75 4.29 3.93 2rm9A2 GLU 12 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 2rm9A2 GLU 12 HG3 0.02 0.35 0.02 -0.04 2.34 2.69 2rm9A2 GLU 12 HB2 0.01 0.09 -0.12 -0.04 2.09 2.03 2rm9A2 GLU 12 HG2 0.01 -0.06 0.08 -0.04 2.34 2.34 2rm9A2 ILE 13 H 0.00 0.20 0.24 -0.55 8.25 8.13 2rm9A2 ILE 13 HA 0.00 -0.01 0.43 -0.75 4.18 3.85 2rm9A2 ILE 13 HB -0.00 0.13 0.29 -0.04 1.89 2.26 2rm9A2 ILE 13 HG13 0.00 0.02 0.09 -0.04 1.21 1.29 2rm9A2 ILE 13 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 2rm9A2 ILE 13 HD13 0.00 -0.01 0.06 -0.04 0.88 0.90 2rm9A2 ILE 13 HG12 0.00 -0.01 0.16 -0.04 1.49 1.60 2rm9A2 GLU 14 H -0.00 0.44 0.06 -0.55 8.60 8.55 2rm9A2 GLU 14 HA -0.00 -0.01 0.31 -0.75 4.29 3.84 2rm9A2 GLU 14 HB3 -0.00 -0.03 -0.08 -0.04 1.99 1.84 2rm9A2 GLU 14 HG3 -0.00 0.05 0.05 -0.04 2.34 2.40 2rm9A2 GLU 14 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 2rm9A2 GLU 14 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 2rm9A2 LYS 15 H 0.00 0.09 -0.78 -0.55 8.42 7.18 2rm9A2 LYS 15 HA 0.00 -0.06 0.27 -0.75 4.32 3.77 2rm9A2 LYS 15 HB3 0.00 0.04 -0.09 -0.04 1.79 1.70 2rm9A2 LYS 15 HG3 0.00 0.01 -0.04 -0.04 1.46 1.40 2rm9A2 LYS 15 HD3 0.00 -0.08 -0.13 -0.04 1.68 1.43 2rm9A2 LYS 15 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2rm9A2 LYS 15 HB2 0.00 -0.10 -0.07 -0.04 1.87 1.66 2rm9A2 LYS 15 HG2 0.00 -0.01 -0.03 -0.04 1.46 1.38 2rm9A2 LYS 15 HD2 0.00 -0.01 -0.14 -0.04 1.69 1.50 2rm9A2 LYS 15 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 2rm9A2 GLN 16 H 0.00 0.85 0.01 -0.55 8.47 8.78 2rm9A2 GLN 16 HA 0.00 -0.04 0.30 -0.75 4.36 3.87 2rm9A2 GLN 16 HB3 0.00 -0.03 0.06 -0.04 2.02 2.01 2rm9A2 GLN 16 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 2rm9A2 GLN 16 HE21 0.00 0.02 -0.06 -0.04 6.97 6.89 2rm9A2 GLN 16 HE22 0.01 -0.07 -0.05 -0.04 7.69 7.54 2rm9A2 GLN 16 HB2 0.00 -0.01 0.05 -0.04 2.15 2.14 2rm9A2 GLN 16 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.32 2rm9A2 GLU 17 H 0.00 0.52 0.03 -0.55 8.60 8.60 2rm9A2 GLU 17 HA 0.00 -0.03 0.41 -0.75 4.29 3.91 2rm9A2 GLU 17 HB3 0.00 -0.03 0.00 -0.04 1.99 1.92 2rm9A2 GLU 17 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 2rm9A2 GLU 17 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 2rm9A2 GLU 17 HG2 0.00 -0.02 0.00 -0.04 2.34 2.28 2rm9A2 LYS 18 H 0.00 0.54 -0.11 -0.55 8.42 8.30 2rm9A2 LYS 18 HA 0.00 -0.04 0.46 -0.75 4.32 3.99 2rm9A2 LYS 18 HB3 0.00 -0.23 0.18 -0.04 1.79 1.70 2rm9A2 LYS 18 HG3 0.00 0.13 0.16 -0.04 1.46 1.71 2rm9A2 LYS 18 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 2rm9A2 LYS 18 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.93 2rm9A2 LYS 18 HB2 0.00 0.15 0.16 -0.04 1.87 2.13 2rm9A2 LYS 18 HG2 0.00 -0.06 -0.00 -0.04 1.46 1.36 2rm9A2 LYS 18 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2rm9A2 LYS 18 HE2 -0.00 0.00 -0.00 -0.04 2.99 2.95 2rm9A2 GLU 19 H 0.00 0.02 0.09 -0.55 8.60 8.17 2rm9A2 GLU 19 HA 0.00 -0.09 0.37 -0.75 4.29 3.82 2rm9A2 GLU 19 HB3 0.00 -0.04 0.04 -0.04 1.99 1.95 2rm9A2 GLU 19 HG3 0.00 -0.01 -0.04 -0.04 2.34 2.25 2rm9A2 GLU 19 HB2 0.00 0.62 -0.07 -0.04 2.09 2.60 2rm9A2 GLU 19 HG2 0.00 -0.11 0.04 -0.04 2.34 2.22 2rm9A2 LYS 20 H 0.00 0.81 0.40 -0.55 8.42 9.08 2rm9A2 LYS 20 HA 0.00 -0.02 0.37 -0.75 4.32 3.91 2rm9A2 LYS 20 HB3 0.00 -0.06 0.05 -0.04 1.79 1.74 2rm9A2 LYS 20 HG3 0.00 -0.07 0.08 -0.04 1.46 1.43 2rm9A2 LYS 20 HD3 0.00 0.28 0.17 -0.04 1.68 2.10 2rm9A2 LYS 20 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 2rm9A2 LYS 20 HB2 0.00 0.28 0.24 -0.04 1.87 2.35 2rm9A2 LYS 20 HG2 0.00 -0.00 0.10 -0.04 1.46 1.52 2rm9A2 LYS 20 HD2 0.00 -0.15 0.09 -0.04 1.69 1.60 2rm9A2 LYS 20 HE2 0.00 -0.03 0.04 -0.04 2.99 2.96 2rm9A2 GLN 21 H 0.00 0.23 -0.17 -0.55 8.47 7.98 2rm9A2 GLN 21 HA 0.00 0.06 0.37 -0.75 4.36 4.04 2rm9A2 GLN 21 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 2rm9A2 GLN 21 HG3 0.00 -0.06 -0.12 -0.04 2.39 2.17 2rm9A2 GLN 21 HE21 0.00 -0.02 0.11 -0.04 6.97 7.03 2rm9A2 GLN 21 HE22 0.00 -0.03 0.00 -0.04 7.69 7.63 2rm9A2 GLN 21 HB2 0.00 -0.04 -0.03 -0.04 2.15 2.04 2rm9A2 GLN 21 HG2 0.00 -0.18 -0.09 -0.04 2.40 2.09 2rm9A2 GLN 22 H 0.00 -0.08 -0.51 -0.55 8.47 7.34 2rm9A2 GLN 22 HA 0.00 -0.06 0.26 -0.75 4.36 3.81 2rm9A2 GLN 22 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2rm9A2 GLN 22 HG3 0.00 -0.03 0.08 -0.04 2.39 2.39 2rm9A2 GLN 22 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 2rm9A2 GLN 22 HE22 0.00 0.05 -0.06 -0.04 7.69 7.65 2rm9A2 GLN 22 HB2 0.00 -0.03 0.15 -0.04 2.15 2.23 2rm9A2 GLN 22 HG2 0.00 0.02 0.07 -0.04 2.40 2.45 2rm9A2 ALA 23 H 0.00 0.10 0.16 -0.55 8.40 8.12 2rm9A2 ALA 23 HA 0.00 -0.00 0.49 -0.75 4.34 4.07 2rm9A2 ALA 23 HB3 0.00 0.08 -0.08 -0.04 1.41 1.37 2rm9A2 GLU 24 H 0.00 1.13 0.17 -0.55 8.60 9.36 2rm9A2 GLU 24 HA 0.00 0.04 0.56 -0.75 4.29 4.13 2rm9A2 GLU 24 HB2 0.00 0.15 0.20 -0.04 2.09 2.40 2rm9A2 GLU 24 HB3 0.00 0.05 0.06 -0.04 1.99 2.07 2rm9A2 GLU 24 HG2 0.00 0.01 0.07 -0.04 2.34 2.38 2rm9A2 GLU 24 HG3 0.00 -0.03 0.12 -0.04 2.34 2.39 2rm9A2 ASN 25 H 0.00 -0.05 -0.56 -0.55 8.53 7.38 2rm9A2 ASN 25 HA 0.00 0.27 0.88 -0.75 4.76 5.16 2rm9A2 ASN 25 HB3 0.00 -0.06 -0.13 -0.04 2.79 2.55 2rm9A2 ASN 25 HD21 0.00 0.34 -0.06 -0.04 7.03 7.27 2rm9A2 ASN 25 HD22 0.00 -0.03 -0.05 -0.04 7.74 7.62 2rm9A2 ASN 25 HB2 0.00 0.18 -0.24 -0.04 2.88 2.78 2rm9A2 ASN 26 H 0.00 0.07 -0.30 -0.55 8.53 7.75 2rm9A2 ASN 26 HA 0.00 0.17 0.53 -0.75 4.76 4.71 2rm9A2 ASN 26 HB3 0.00 0.08 0.01 -0.04 2.79 2.83 2rm9A2 ASN 26 HD21 0.00 -0.12 -0.08 -0.04 7.03 6.79 2rm9A2 ASN 26 HD22 0.00 0.09 0.02 -0.04 7.74 7.81 2rm9A2 ASN 26 HB2 0.00 0.05 0.26 -0.04 2.88 3.15 2rm9A2 LYS 27 H 0.00 0.44 -0.00 -0.55 8.42 8.30 2rm9A2 LYS 27 HA 0.00 0.03 0.34 -0.75 4.32 3.94 2rm9A2 LYS 27 HB2 0.00 0.02 0.07 -0.04 1.87 1.92 2rm9A2 LYS 27 HB3 0.00 0.06 0.12 -0.04 1.79 1.93 2rm9A2 LYS 27 HG2 0.00 0.01 -0.32 -0.04 1.46 1.10 2rm9A2 LYS 27 HG3 0.00 0.01 -0.11 -0.04 1.46 1.32 2rm9A2 LYS 27 HD2 0.00 0.21 0.17 -0.04 1.69 2.03 2rm9A2 LYS 27 HD3 0.00 0.21 -0.01 -0.04 1.68 1.84 2rm9A2 LYS 27 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2rm9A2 LYS 27 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2rm9A2 LEU 28 H 0.00 0.04 -1.18 -0.55 8.37 6.69 2rm9A2 LEU 28 HA 0.00 0.10 0.43 -0.75 4.35 4.13 2rm9A2 LEU 28 HB3 0.00 -0.02 0.06 -0.04 1.64 1.65 2rm9A2 LEU 28 HG 0.00 -0.14 -0.15 -0.04 1.64 1.31 2rm9A2 LEU 28 HD13 0.00 0.01 0.08 -0.04 0.93 0.99 2rm9A2 LEU 28 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 2rm9A2 LEU 28 HB2 0.00 0.19 -0.02 -0.04 1.64 1.77 2rm9A2 LEU 29 H 0.00 0.67 -0.20 -0.55 8.37 8.30 2rm9A2 LEU 29 HA 0.00 0.15 0.73 -0.75 4.35 4.47 2rm9A2 LEU 29 HB3 0.00 -0.04 0.07 -0.04 1.64 1.64 2rm9A2 LEU 29 HG 0.00 0.16 0.23 -0.04 1.64 2.00 2rm9A2 LEU 29 HD13 0.00 -0.04 0.02 -0.04 0.93 0.87 2rm9A2 LEU 29 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.79 2rm9A2 LEU 29 HB2 0.00 0.01 0.16 -0.04 1.64 1.77 2rm9A2 LEU 30 H 0.00 0.40 0.06 -0.55 8.37 8.28 2rm9A2 LEU 30 HA 0.00 0.01 0.30 -0.75 4.35 3.90 2rm9A2 LEU 30 HB3 0.00 0.06 -0.06 -0.04 1.64 1.60 2rm9A2 LEU 30 HG 0.00 -0.00 0.03 -0.04 1.64 1.63 2rm9A2 LEU 30 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.84 2rm9A2 LEU 30 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 2rm9A2 LEU 30 HB2 0.00 -0.03 0.05 -0.04 1.64 1.62 2rm9A2 ASP 31 H 0.00 0.09 -1.08 -0.55 8.40 6.86 2rm9A2 ASP 31 HA 0.00 0.05 0.20 -0.75 4.63 4.12 2rm9A2 ASP 31 HB3 0.00 0.16 0.01 -0.04 2.70 2.83 2rm9A2 ASP 31 HB2 0.00 0.13 0.04 -0.04 2.71 2.84 2rm9A2 ILE 33 H 0.00 0.46 -0.02 -0.55 8.25 8.15 2rm9A2 ILE 33 HA -0.00 -0.08 0.11 -0.75 4.18 3.46 2rm9A2 ILE 33 HB 0.00 -0.00 0.00 -0.04 1.89 1.85 2rm9A2 ILE 33 HG13 0.00 -0.00 0.01 -0.04 1.21 1.18 2rm9A2 ILE 33 HG23 0.00 0.03 -0.07 -0.04 0.93 0.85 2rm9A2 ILE 33 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 2rm9A2 ILE 33 HG12 0.00 -0.05 -0.01 -0.04 1.49 1.39