============================================================================= 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 -10.231 15.675 -2.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rm9A9 ASP 1 HA -0.01 0.02 0.20 -0.75 4.63 4.09 2rm9A9 ASP 1 HB3 -0.04 0.04 -0.14 -0.04 2.70 2.52 2rm9A9 ASP 1 HB2 -0.02 -0.04 0.04 -0.04 2.71 2.65 2rm9A9 LEU 2 H -0.15 0.03 0.09 -0.55 8.37 7.79 2rm9A9 LEU 2 HA -0.27 0.06 0.34 -0.75 4.35 3.72 2rm9A9 LEU 2 HB3 -0.09 0.28 0.14 -0.04 1.64 1.94 2rm9A9 LEU 2 HG -0.06 -0.07 -0.20 -0.04 1.64 1.27 2rm9A9 LEU 2 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 2rm9A9 LEU 2 HD23 -0.03 0.00 -0.12 -0.04 0.89 0.70 2rm9A9 LEU 2 HB2 -0.08 -0.02 0.20 -0.04 1.64 1.70 2rm9A9 SER 3 H -0.22 0.07 0.14 -0.55 8.46 7.90 2rm9A9 SER 3 HA -0.05 0.15 0.25 -0.75 4.49 4.09 2rm9A9 SER 3 HB3 -0.04 0.29 -0.06 -0.04 3.93 4.08 2rm9A9 SER 3 HB2 -0.02 0.02 0.14 -0.04 3.95 4.05 2rm9A9 HIS 5 H 0.05 0.11 0.07 -0.55 8.41 8.09 2rm9A9 HIS 5 HA 0.00 -0.10 0.17 -0.75 4.63 3.95 2rm9A9 HIS 5 HB3 0.00 0.02 0.04 -0.04 3.20 3.22 2rm9A9 HIS 5 HD2 0.00 -0.05 0.09 -0.04 6.97 6.97 2rm9A9 HIS 5 HE1 0.00 0.05 -0.04 -0.04 7.75 7.72 2rm9A9 HIS 5 HB2 0.00 0.05 -0.13 -0.04 3.26 3.15 2rm9A9 LEU 7 H 0.05 0.09 0.17 -0.55 8.37 8.13 2rm9A9 LEU 7 HA 0.02 -0.03 0.35 -0.75 4.35 3.93 2rm9A9 LEU 7 HB3 0.01 0.03 0.14 -0.04 1.64 1.78 2rm9A9 LEU 7 HG 0.02 -0.02 -0.06 -0.04 1.64 1.54 2rm9A9 LEU 7 HD13 0.01 -0.00 0.03 -0.04 0.93 0.93 2rm9A9 LEU 7 HD23 0.02 0.02 0.05 -0.04 0.89 0.93 2rm9A9 LEU 7 HB2 0.01 -0.03 0.17 -0.04 1.64 1.75 2rm9A9 ARG 8 H 0.04 0.17 -0.64 -0.55 8.46 7.48 2rm9A9 ARG 8 HA 0.03 0.11 0.35 -0.75 4.34 4.07 2rm9A9 ARG 8 HB3 0.08 0.03 0.06 -0.04 1.80 1.93 2rm9A9 ARG 8 HG3 -0.01 -0.14 -0.02 -0.04 1.67 1.46 2rm9A9 ARG 8 HD3 -0.04 0.03 -0.64 -0.04 3.22 2.53 2rm9A9 ARG 8 HB2 -0.00 0.04 -0.02 -0.04 1.90 1.88 2rm9A9 ARG 8 HG2 -0.13 0.04 0.00 -0.04 1.67 1.54 2rm9A9 ARG 8 HD2 -0.06 0.00 -0.11 -0.04 3.22 3.01 2rm9A9 LYS 9 H -0.00 0.10 -0.26 -0.55 8.42 7.70 2rm9A9 LYS 9 HA -0.01 0.09 0.19 -0.75 4.32 3.84 2rm9A9 LYS 9 HB3 -0.01 0.06 0.04 -0.04 1.79 1.84 2rm9A9 LYS 9 HG3 -0.01 -0.00 0.05 -0.04 1.46 1.46 2rm9A9 LYS 9 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.62 2rm9A9 LYS 9 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.89 2rm9A9 LYS 9 HB2 -0.01 0.01 0.05 -0.04 1.87 1.87 2rm9A9 LYS 9 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 2rm9A9 LYS 9 HD2 -0.03 -0.06 -0.10 -0.04 1.69 1.45 2rm9A9 LYS 9 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.94 2rm9A9 ILE 11 H 0.01 0.35 -0.14 -0.55 8.25 7.92 2rm9A9 ILE 11 HA 0.00 -0.11 0.28 -0.75 4.18 3.61 2rm9A9 ILE 11 HB 0.01 0.07 0.11 -0.04 1.89 2.04 2rm9A9 ILE 11 HG13 0.01 0.02 0.13 -0.04 1.21 1.33 2rm9A9 ILE 11 HG23 0.01 0.01 0.01 -0.04 0.93 0.92 2rm9A9 ILE 11 HD13 0.02 -0.02 0.01 -0.04 0.88 0.84 2rm9A9 ILE 11 HG12 0.01 -0.05 0.05 -0.04 1.49 1.46 2rm9A9 GLU 12 H 0.00 0.14 0.01 -0.55 8.60 8.21 2rm9A9 GLU 12 HA 0.00 0.02 0.36 -0.75 4.29 3.92 2rm9A9 GLU 12 HB3 -0.01 -0.00 0.10 -0.04 1.99 2.04 2rm9A9 GLU 12 HG3 -0.01 0.23 -0.03 -0.04 2.34 2.49 2rm9A9 GLU 12 HB2 -0.01 0.13 -0.07 -0.04 2.09 2.11 2rm9A9 GLU 12 HG2 -0.00 -0.05 0.08 -0.04 2.34 2.33 2rm9A9 ILE 13 H -0.00 0.19 0.26 -0.55 8.25 8.15 2rm9A9 ILE 13 HA -0.00 -0.02 0.44 -0.75 4.18 3.84 2rm9A9 ILE 13 HB -0.00 0.14 0.28 -0.04 1.89 2.26 2rm9A9 ILE 13 HG13 -0.01 0.02 0.10 -0.04 1.21 1.29 2rm9A9 ILE 13 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.82 2rm9A9 ILE 13 HD13 -0.00 -0.00 0.06 -0.04 0.88 0.89 2rm9A9 ILE 13 HG12 -0.01 -0.05 0.16 -0.04 1.49 1.55 2rm9A9 GLU 14 H -0.00 0.48 0.08 -0.55 8.60 8.61 2rm9A9 GLU 14 HA -0.00 -0.02 0.33 -0.75 4.29 3.84 2rm9A9 GLU 14 HB3 0.00 -0.04 -0.07 -0.04 1.99 1.84 2rm9A9 GLU 14 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 2rm9A9 GLU 14 HB2 0.00 0.07 0.10 -0.04 2.09 2.22 2rm9A9 GLU 14 HG2 0.00 -0.03 0.05 -0.04 2.34 2.31 2rm9A9 LYS 15 H 0.00 0.11 -0.75 -0.55 8.42 7.23 2rm9A9 LYS 15 HA 0.00 -0.07 0.26 -0.75 4.32 3.76 2rm9A9 LYS 15 HB3 0.00 0.04 -0.08 -0.04 1.79 1.71 2rm9A9 LYS 15 HG3 0.00 0.01 -0.05 -0.04 1.46 1.39 2rm9A9 LYS 15 HD3 0.00 -0.07 -0.15 -0.04 1.68 1.43 2rm9A9 LYS 15 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 2rm9A9 LYS 15 HB2 0.00 -0.10 -0.06 -0.04 1.87 1.68 2rm9A9 LYS 15 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.37 2rm9A9 LYS 15 HD2 0.00 -0.02 -0.11 -0.04 1.69 1.52 2rm9A9 LYS 15 HE2 0.00 0.01 -0.03 -0.04 2.99 2.94 2rm9A9 GLN 16 H -0.00 0.86 0.03 -0.55 8.47 8.81 2rm9A9 GLN 16 HA -0.00 -0.05 0.31 -0.75 4.36 3.86 2rm9A9 GLN 16 HB3 -0.00 0.02 0.19 -0.04 2.02 2.18 2rm9A9 GLN 16 HG3 -0.00 -0.06 -0.01 -0.04 2.39 2.28 2rm9A9 GLN 16 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2rm9A9 GLN 16 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 2rm9A9 GLN 16 HB2 -0.00 -0.10 0.01 -0.04 2.15 2.02 2rm9A9 GLN 16 HG2 -0.00 0.05 -0.10 -0.04 2.40 2.30 2rm9A9 GLU 17 H -0.00 0.61 -0.00 -0.55 8.60 8.66 2rm9A9 GLU 17 HA -0.00 -0.02 0.46 -0.75 4.29 3.98 2rm9A9 GLU 17 HB3 -0.00 -0.03 -0.01 -0.04 1.99 1.91 2rm9A9 GLU 17 HG3 -0.00 -0.00 0.05 -0.04 2.34 2.35 2rm9A9 GLU 17 HB2 -0.00 0.04 0.08 -0.04 2.09 2.16 2rm9A9 GLU 17 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 2rm9A9 LYS 18 H 0.00 0.65 -0.03 -0.55 8.42 8.48 2rm9A9 LYS 18 HA 0.00 -0.05 0.47 -0.75 4.32 3.98 2rm9A9 LYS 18 HB3 0.00 -0.02 0.12 -0.04 1.79 1.86 2rm9A9 LYS 18 HG3 0.00 -0.10 0.12 -0.04 1.46 1.45 2rm9A9 LYS 18 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 2rm9A9 LYS 18 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2rm9A9 LYS 18 HB2 0.00 0.03 0.19 -0.04 1.87 2.05 2rm9A9 LYS 18 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 2rm9A9 LYS 18 HD2 0.00 0.03 0.03 -0.04 1.69 1.71 2rm9A9 LYS 18 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 2rm9A9 GLU 19 H 0.00 0.03 0.09 -0.55 8.60 8.18 2rm9A9 GLU 19 HA 0.00 -0.08 0.36 -0.75 4.29 3.81 2rm9A9 GLU 19 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 2rm9A9 GLU 19 HG3 0.00 -0.04 -0.07 -0.04 2.34 2.19 2rm9A9 GLU 19 HB2 0.00 0.59 -0.13 -0.04 2.09 2.51 2rm9A9 GLU 19 HG2 0.00 -0.09 0.02 -0.04 2.34 2.23 2rm9A9 LYS 20 H 0.00 0.78 0.39 -0.55 8.42 9.03 2rm9A9 LYS 20 HA 0.00 -0.03 0.35 -0.75 4.32 3.89 2rm9A9 LYS 20 HB3 0.00 -0.08 0.07 -0.04 1.79 1.74 2rm9A9 LYS 20 HG3 0.00 0.33 0.20 -0.04 1.46 1.94 2rm9A9 LYS 20 HD3 0.00 -0.03 0.06 -0.04 1.68 1.67 2rm9A9 LYS 20 HE3 0.00 -0.02 0.04 -0.04 2.99 2.96 2rm9A9 LYS 20 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 2rm9A9 LYS 20 HG2 0.00 -0.11 0.16 -0.04 1.46 1.47 2rm9A9 LYS 20 HD2 0.00 -0.02 0.06 -0.04 1.69 1.69 2rm9A9 LYS 20 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 2rm9A9 GLN 21 H 0.00 0.24 -0.24 -0.55 8.47 7.92 2rm9A9 GLN 21 HA 0.00 0.05 0.41 -0.75 4.36 4.06 2rm9A9 GLN 21 HB3 0.00 -0.05 -0.05 -0.04 2.02 1.88 2rm9A9 GLN 21 HG3 0.00 -0.01 0.04 -0.04 2.39 2.37 2rm9A9 GLN 21 HE21 0.00 -0.16 0.04 -0.04 6.97 6.81 2rm9A9 GLN 21 HE22 -0.00 0.29 0.22 -0.04 7.69 8.16 2rm9A9 GLN 21 HB2 0.00 -0.04 0.04 -0.04 2.15 2.11 2rm9A9 GLN 21 HG2 0.00 -0.02 0.02 -0.04 2.40 2.36 2rm9A9 GLN 22 H 0.00 -0.09 -0.40 -0.55 8.47 7.43 2rm9A9 GLN 22 HA 0.00 -0.02 0.22 -0.75 4.36 3.80 2rm9A9 GLN 22 HB3 0.00 -0.14 0.15 -0.04 2.02 2.00 2rm9A9 GLN 22 HG3 0.00 -0.11 0.10 -0.04 2.39 2.34 2rm9A9 GLN 22 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.89 2rm9A9 GLN 22 HE22 0.00 0.05 -0.02 -0.04 7.69 7.68 2rm9A9 GLN 22 HB2 0.00 0.15 0.12 -0.04 2.15 2.38 2rm9A9 GLN 22 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 2rm9A9 ALA 23 H 0.00 0.11 0.06 -0.55 8.40 8.02 2rm9A9 ALA 23 HA 0.00 -0.00 0.42 -0.75 4.34 4.01 2rm9A9 ALA 23 HB3 0.00 0.09 0.05 -0.04 1.41 1.50 2rm9A9 GLU 24 H 0.00 1.13 0.13 -0.55 8.60 9.31 2rm9A9 GLU 24 HA 0.00 0.05 0.64 -0.75 4.29 4.23 2rm9A9 GLU 24 HB2 0.00 0.00 0.16 -0.04 2.09 2.21 2rm9A9 GLU 24 HB3 0.00 0.25 0.16 -0.04 1.99 2.37 2rm9A9 GLU 24 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 2rm9A9 GLU 24 HG3 0.00 -0.06 0.02 -0.04 2.34 2.27 2rm9A9 ASN 25 H 0.00 0.25 -0.35 -0.55 8.53 7.88 2rm9A9 ASN 25 HA 0.00 0.20 0.78 -0.75 4.76 4.99 2rm9A9 ASN 25 HB3 0.00 -0.05 0.10 -0.04 2.79 2.80 2rm9A9 ASN 25 HD21 0.00 0.30 -0.00 -0.04 7.03 7.29 2rm9A9 ASN 25 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 2rm9A9 ASN 25 HB2 0.00 0.20 -0.14 -0.04 2.88 2.90 2rm9A9 ASN 26 H 0.00 0.20 -0.66 -0.55 8.53 7.52 2rm9A9 ASN 26 HA 0.00 0.29 0.98 -0.75 4.76 5.27 2rm9A9 ASN 26 HB3 0.00 0.08 -0.06 -0.04 2.79 2.78 2rm9A9 ASN 26 HD21 0.00 -0.14 -0.41 -0.04 7.03 6.44 2rm9A9 ASN 26 HD22 0.00 0.06 -0.04 -0.04 7.74 7.72 2rm9A9 ASN 26 HB2 0.00 0.01 0.05 -0.04 2.88 2.90 2rm9A9 LYS 27 H 0.00 0.34 0.08 -0.55 8.42 8.28 2rm9A9 LYS 27 HA 0.00 0.10 0.39 -0.75 4.32 4.06 2rm9A9 LYS 27 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 2rm9A9 LYS 27 HB3 0.00 0.07 0.15 -0.04 1.79 1.97 2rm9A9 LYS 27 HG2 0.00 0.01 -0.14 -0.04 1.46 1.29 2rm9A9 LYS 27 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 2rm9A9 LYS 27 HD2 0.00 0.12 0.19 -0.04 1.69 1.96 2rm9A9 LYS 27 HD3 0.00 -0.12 0.14 -0.04 1.68 1.65 2rm9A9 LYS 27 HE2 0.00 -0.03 0.06 -0.04 2.99 2.98 2rm9A9 LYS 27 HE3 0.00 -0.02 0.08 -0.04 2.99 3.01 2rm9A9 LEU 28 H 0.00 0.08 -0.43 -0.55 8.37 7.47 2rm9A9 LEU 28 HA 0.00 0.14 0.47 -0.75 4.35 4.21 2rm9A9 LEU 28 HB3 0.00 0.09 0.07 -0.04 1.64 1.75 2rm9A9 LEU 28 HG 0.00 -0.22 -0.27 -0.04 1.64 1.11 2rm9A9 LEU 28 HD13 0.00 0.01 -0.31 -0.04 0.93 0.59 2rm9A9 LEU 28 HD23 0.00 0.07 0.05 -0.04 0.89 0.97 2rm9A9 LEU 28 HB2 0.00 0.03 0.03 -0.04 1.64 1.66 2rm9A9 LEU 29 H 0.00 0.06 -0.50 -0.55 8.37 7.39 2rm9A9 LEU 29 HA 0.00 0.14 0.59 -0.75 4.35 4.33 2rm9A9 LEU 29 HB3 0.00 0.05 0.04 -0.04 1.64 1.68 2rm9A9 LEU 29 HG 0.00 0.16 -0.00 -0.04 1.64 1.76 2rm9A9 LEU 29 HD13 0.00 -0.02 -0.16 -0.04 0.93 0.71 2rm9A9 LEU 29 HD23 0.00 0.02 0.09 -0.04 0.89 0.96 2rm9A9 LEU 29 HB2 0.00 -0.00 0.07 -0.04 1.64 1.66 2rm9A9 LEU 30 H 0.00 0.69 -0.03 -0.55 8.37 8.48 2rm9A9 LEU 30 HA 0.00 0.04 0.44 -0.75 4.35 4.07 2rm9A9 LEU 30 HB3 0.00 0.01 -0.05 -0.04 1.64 1.56 2rm9A9 LEU 30 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 2rm9A9 LEU 30 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.78 2rm9A9 LEU 30 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 2rm9A9 LEU 30 HB2 0.00 0.09 0.03 -0.04 1.64 1.72 2rm9A9 ASP 31 H 0.00 0.10 -0.83 -0.55 8.40 7.12 2rm9A9 ASP 31 HA 0.00 0.04 0.20 -0.75 4.63 4.11 2rm9A9 ASP 31 HB3 0.00 0.09 0.07 -0.04 2.70 2.82 2rm9A9 ASP 31 HB2 0.00 0.14 0.17 -0.04 2.71 2.98 2rm9A9 ILE 33 H 0.00 0.33 -0.16 -0.55 8.25 7.87 2rm9A9 ILE 33 HA 0.00 -0.09 0.12 -0.75 4.18 3.46 2rm9A9 ILE 33 HB 0.00 0.06 0.04 -0.04 1.89 1.95 2rm9A9 ILE 33 HG13 0.00 -0.03 0.05 -0.04 1.21 1.19 2rm9A9 ILE 33 HG23 0.00 -0.02 0.01 -0.04 0.93 0.88 2rm9A9 ILE 33 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.81 2rm9A9 ILE 33 HG12 0.00 -0.08 0.02 -0.04 1.49 1.39