============================================================================= 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 -9.411 16.285 1.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rm9A10 ASP 1 HA 0.01 0.00 0.20 -0.75 4.63 4.08 2rm9A10 ASP 1 HB3 0.00 0.05 -0.11 -0.04 2.70 2.60 2rm9A10 ASP 1 HB2 -0.00 -0.05 0.03 -0.04 2.71 2.65 2rm9A10 LEU 2 H 0.02 0.08 -0.07 -0.55 8.37 7.84 2rm9A10 LEU 2 HA 0.02 0.03 0.41 -0.75 4.35 4.05 2rm9A10 LEU 2 HB3 0.01 0.29 0.19 -0.04 1.64 2.09 2rm9A10 LEU 2 HG 0.01 -0.05 -0.00 -0.04 1.64 1.56 2rm9A10 LEU 2 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 2rm9A10 LEU 2 HD23 0.00 0.05 -0.22 -0.04 0.89 0.68 2rm9A10 LEU 2 HB2 0.01 -0.02 0.11 -0.04 1.64 1.70 2rm9A10 SER 3 H 0.03 0.17 0.06 -0.55 8.46 8.17 2rm9A10 SER 3 HA 0.03 0.03 0.21 -0.75 4.49 4.00 2rm9A10 SER 3 HB3 0.02 -0.02 0.14 -0.04 3.93 4.03 2rm9A10 SER 3 HB2 0.01 0.26 0.39 -0.04 3.95 4.57 2rm9A10 HIS 5 H 0.12 0.13 -0.00 -0.55 8.41 8.11 2rm9A10 HIS 5 HA 0.00 -0.02 0.01 -0.75 4.63 3.87 2rm9A10 HIS 5 HB3 0.00 0.01 0.01 -0.04 3.20 3.18 2rm9A10 HIS 5 HD2 0.00 -0.15 0.07 -0.04 6.97 6.85 2rm9A10 HIS 5 HE1 0.00 0.03 0.00 -0.04 7.75 7.73 2rm9A10 HIS 5 HB2 0.00 0.06 0.05 -0.04 3.26 3.33 2rm9A10 LEU 7 H 0.06 0.27 0.27 -0.55 8.37 8.43 2rm9A10 LEU 7 HA 0.03 -0.14 0.49 -0.75 4.35 3.97 2rm9A10 LEU 7 HB3 0.01 -0.05 0.10 -0.04 1.64 1.66 2rm9A10 LEU 7 HG 0.02 0.06 0.19 -0.04 1.64 1.87 2rm9A10 LEU 7 HD13 0.01 -0.00 0.08 -0.04 0.93 0.98 2rm9A10 LEU 7 HD23 0.01 -0.02 0.07 -0.04 0.89 0.91 2rm9A10 LEU 7 HB2 0.02 0.03 0.22 -0.04 1.64 1.87 2rm9A10 ARG 8 H 0.04 -0.01 0.13 -0.55 8.46 8.07 2rm9A10 ARG 8 HA 0.00 0.07 0.34 -0.75 4.34 4.00 2rm9A10 ARG 8 HB3 -0.01 0.28 -0.21 -0.04 1.80 1.81 2rm9A10 ARG 8 HG3 -0.03 0.03 -0.34 -0.04 1.67 1.29 2rm9A10 ARG 8 HD3 -0.64 -0.01 -0.07 -0.04 3.22 2.46 2rm9A10 ARG 8 HB2 -0.04 -0.00 0.02 -0.04 1.90 1.84 2rm9A10 ARG 8 HG2 0.06 0.03 -0.28 -0.04 1.67 1.44 2rm9A10 ARG 8 HD2 -0.15 0.05 -0.11 -0.04 3.22 2.96 2rm9A10 LYS 9 H 0.09 0.26 0.13 -0.55 8.42 8.34 2rm9A10 LYS 9 HA 0.04 0.18 0.43 -0.75 4.32 4.21 2rm9A10 LYS 9 HB3 0.16 0.11 0.18 -0.04 1.79 2.20 2rm9A10 LYS 9 HG3 0.07 0.03 0.07 -0.04 1.46 1.59 2rm9A10 LYS 9 HD3 0.04 -0.05 0.09 -0.04 1.68 1.72 2rm9A10 LYS 9 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 2rm9A10 LYS 9 HB2 0.14 0.04 0.07 -0.04 1.87 2.09 2rm9A10 LYS 9 HG2 0.04 -0.02 0.14 -0.04 1.46 1.59 2rm9A10 LYS 9 HD2 0.03 0.04 0.07 -0.04 1.69 1.79 2rm9A10 LYS 9 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2rm9A10 ILE 11 H 0.02 0.05 -0.29 -0.55 8.25 7.48 2rm9A10 ILE 11 HA 0.01 -0.05 0.23 -0.75 4.18 3.61 2rm9A10 ILE 11 HB 0.00 0.09 0.04 -0.04 1.89 1.98 2rm9A10 ILE 11 HG13 0.01 -0.09 -0.00 -0.04 1.21 1.09 2rm9A10 ILE 11 HG23 0.00 0.02 -0.00 -0.04 0.93 0.91 2rm9A10 ILE 11 HD13 0.00 0.02 -0.08 -0.04 0.88 0.79 2rm9A10 ILE 11 HG12 0.01 0.02 0.01 -0.04 1.49 1.49 2rm9A10 GLU 12 H 0.00 0.17 0.00 -0.55 8.60 8.23 2rm9A10 GLU 12 HA 0.00 0.04 0.35 -0.75 4.29 3.93 2rm9A10 GLU 12 HB3 0.00 0.03 0.10 -0.04 1.99 2.08 2rm9A10 GLU 12 HG3 -0.00 0.27 0.03 -0.04 2.34 2.60 2rm9A10 GLU 12 HB2 0.01 0.07 -0.09 -0.04 2.09 2.04 2rm9A10 GLU 12 HG2 -0.00 -0.05 0.09 -0.04 2.34 2.34 2rm9A10 ILE 13 H 0.01 0.18 0.24 -0.55 8.25 8.13 2rm9A10 ILE 13 HA 0.00 -0.01 0.42 -0.75 4.18 3.84 2rm9A10 ILE 13 HB 0.01 0.11 0.28 -0.04 1.89 2.26 2rm9A10 ILE 13 HG13 0.01 0.03 0.11 -0.04 1.21 1.32 2rm9A10 ILE 13 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.83 2rm9A10 ILE 13 HD13 0.01 -0.00 0.06 -0.04 0.88 0.90 2rm9A10 ILE 13 HG12 0.01 -0.06 0.16 -0.04 1.49 1.56 2rm9A10 GLU 14 H 0.01 0.49 0.06 -0.55 8.60 8.61 2rm9A10 GLU 14 HA 0.00 0.01 0.33 -0.75 4.29 3.88 2rm9A10 GLU 14 HB3 0.00 -0.03 -0.06 -0.04 1.99 1.86 2rm9A10 GLU 14 HG3 0.01 0.06 0.06 -0.04 2.34 2.42 2rm9A10 GLU 14 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2rm9A10 GLU 14 HG2 0.00 -0.01 0.05 -0.04 2.34 2.34 2rm9A10 LYS 15 H 0.00 0.06 -0.68 -0.55 8.42 7.26 2rm9A10 LYS 15 HA 0.00 -0.06 0.29 -0.75 4.32 3.80 2rm9A10 LYS 15 HB3 0.00 0.05 -0.07 -0.04 1.79 1.73 2rm9A10 LYS 15 HG3 0.00 0.00 -0.05 -0.04 1.46 1.37 2rm9A10 LYS 15 HD3 0.00 -0.08 -0.09 -0.04 1.68 1.47 2rm9A10 LYS 15 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 2rm9A10 LYS 15 HB2 0.00 -0.12 -0.04 -0.04 1.87 1.67 2rm9A10 LYS 15 HG2 0.00 0.00 -0.04 -0.04 1.46 1.39 2rm9A10 LYS 15 HD2 0.00 -0.01 -0.11 -0.04 1.69 1.53 2rm9A10 LYS 15 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2rm9A10 GLN 16 H 0.00 0.80 -0.00 -0.55 8.47 8.72 2rm9A10 GLN 16 HA 0.00 -0.06 0.27 -0.75 4.36 3.82 2rm9A10 GLN 16 HB3 0.00 0.00 -0.02 -0.04 2.02 1.97 2rm9A10 GLN 16 HG3 0.00 -0.02 0.02 -0.04 2.39 2.34 2rm9A10 GLN 16 HE21 -0.00 0.01 -0.05 -0.04 6.97 6.89 2rm9A10 GLN 16 HE22 -0.00 -0.04 -0.05 -0.04 7.69 7.55 2rm9A10 GLN 16 HB2 0.00 0.00 0.00 -0.04 2.15 2.12 2rm9A10 GLN 16 HG2 0.00 0.00 -0.01 -0.04 2.40 2.36 2rm9A10 GLU 17 H 0.00 0.71 -0.11 -0.55 8.60 8.65 2rm9A10 GLU 17 HA 0.00 -0.02 0.48 -0.75 4.29 3.99 2rm9A10 GLU 17 HB3 0.00 -0.04 0.01 -0.04 1.99 1.93 2rm9A10 GLU 17 HG3 0.00 -0.05 0.01 -0.04 2.34 2.25 2rm9A10 GLU 17 HB2 0.00 0.08 0.09 -0.04 2.09 2.22 2rm9A10 GLU 17 HG2 0.00 -0.03 0.03 -0.04 2.34 2.31 2rm9A10 LYS 18 H 0.00 0.74 0.04 -0.55 8.42 8.65 2rm9A10 LYS 18 HA 0.00 -0.05 0.43 -0.75 4.32 3.94 2rm9A10 LYS 18 HB3 0.00 -0.06 0.16 -0.04 1.79 1.85 2rm9A10 LYS 18 HG3 0.00 -0.01 0.08 -0.04 1.46 1.49 2rm9A10 LYS 18 HD3 0.00 0.05 0.02 -0.04 1.68 1.71 2rm9A10 LYS 18 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2rm9A10 LYS 18 HB2 0.00 0.16 0.19 -0.04 1.87 2.18 2rm9A10 LYS 18 HG2 0.00 -0.14 0.11 -0.04 1.46 1.39 2rm9A10 LYS 18 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 2rm9A10 LYS 18 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 2rm9A10 GLU 19 H 0.00 0.04 0.10 -0.55 8.60 8.19 2rm9A10 GLU 19 HA 0.00 -0.07 0.34 -0.75 4.29 3.81 2rm9A10 GLU 19 HB3 0.00 -0.02 0.01 -0.04 1.99 1.95 2rm9A10 GLU 19 HG3 0.00 0.01 -0.13 -0.04 2.34 2.18 2rm9A10 GLU 19 HB2 0.00 0.43 -0.13 -0.04 2.09 2.35 2rm9A10 GLU 19 HG2 0.00 -0.09 0.01 -0.04 2.34 2.22 2rm9A10 LYS 20 H 0.00 0.64 0.41 -0.55 8.42 8.91 2rm9A10 LYS 20 HA 0.00 -0.03 0.37 -0.75 4.32 3.90 2rm9A10 LYS 20 HB3 0.00 -0.07 0.07 -0.04 1.79 1.75 2rm9A10 LYS 20 HG3 0.00 -0.12 0.13 -0.04 1.46 1.43 2rm9A10 LYS 20 HD3 0.00 -0.08 0.17 -0.04 1.68 1.72 2rm9A10 LYS 20 HE3 0.00 0.08 0.03 -0.04 2.99 3.07 2rm9A10 LYS 20 HB2 0.00 0.15 0.20 -0.04 1.87 2.18 2rm9A10 LYS 20 HG2 0.00 -0.08 0.10 -0.04 1.46 1.44 2rm9A10 LYS 20 HD2 0.00 0.50 0.25 -0.04 1.69 2.40 2rm9A10 LYS 20 HE2 0.00 -0.17 0.05 -0.04 2.99 2.83 2rm9A10 GLN 21 H 0.00 0.25 -0.31 -0.55 8.47 7.86 2rm9A10 GLN 21 HA 0.00 0.05 0.39 -0.75 4.36 4.05 2rm9A10 GLN 21 HB3 0.00 -0.04 -0.05 -0.04 2.02 1.89 2rm9A10 GLN 21 HG3 0.00 -0.01 0.01 -0.04 2.39 2.36 2rm9A10 GLN 21 HE21 0.00 -0.11 0.05 -0.04 6.97 6.87 2rm9A10 GLN 21 HE22 0.00 0.13 0.15 -0.04 7.69 7.94 2rm9A10 GLN 21 HB2 0.00 -0.07 0.01 -0.04 2.15 2.05 2rm9A10 GLN 21 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 2rm9A10 GLN 22 H 0.00 -0.09 -0.39 -0.55 8.47 7.44 2rm9A10 GLN 22 HA 0.00 0.02 0.32 -0.75 4.36 3.95 2rm9A10 GLN 22 HB3 0.00 -0.05 0.11 -0.04 2.02 2.04 2rm9A10 GLN 22 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 2rm9A10 GLN 22 HE21 0.00 0.02 -0.05 -0.04 6.97 6.91 2rm9A10 GLN 22 HE22 0.00 0.04 -0.08 -0.04 7.69 7.61 2rm9A10 GLN 22 HB2 0.00 -0.07 0.13 -0.04 2.15 2.17 2rm9A10 GLN 22 HG2 0.00 0.00 0.04 -0.04 2.40 2.40 2rm9A10 ALA 23 H 0.00 0.12 0.07 -0.55 8.40 8.04 2rm9A10 ALA 23 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 2rm9A10 ALA 23 HB3 0.00 0.09 0.04 -0.04 1.41 1.49 2rm9A10 GLU 24 H 0.00 1.14 0.03 -0.55 8.60 9.23 2rm9A10 GLU 24 HA 0.00 0.03 0.53 -0.75 4.29 4.09 2rm9A10 GLU 24 HB2 0.00 -0.03 0.15 -0.04 2.09 2.17 2rm9A10 GLU 24 HB3 0.00 0.31 0.14 -0.04 1.99 2.40 2rm9A10 GLU 24 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 2rm9A10 GLU 24 HG3 0.00 -0.02 -0.08 -0.04 2.34 2.20 2rm9A10 ASN 25 H 0.00 0.08 -0.56 -0.55 8.53 7.50 2rm9A10 ASN 25 HA 0.00 0.23 0.90 -0.75 4.76 5.14 2rm9A10 ASN 25 HB3 0.00 -0.07 0.12 -0.04 2.79 2.81 2rm9A10 ASN 25 HD21 0.00 0.23 -0.01 -0.04 7.03 7.21 2rm9A10 ASN 25 HD22 0.00 -0.03 -0.03 -0.04 7.74 7.64 2rm9A10 ASN 25 HB2 0.00 0.35 0.03 -0.04 2.88 3.22 2rm9A10 ASN 26 H 0.00 0.32 -0.38 -0.55 8.53 7.92 2rm9A10 ASN 26 HA 0.00 0.30 0.99 -0.75 4.76 5.30 2rm9A10 ASN 26 HB3 0.00 0.09 -0.04 -0.04 2.79 2.80 2rm9A10 ASN 26 HD21 0.00 -0.12 -0.32 -0.04 7.03 6.55 2rm9A10 ASN 26 HD22 0.00 0.08 -0.03 -0.04 7.74 7.75 2rm9A10 ASN 26 HB2 0.00 -0.10 0.15 -0.04 2.88 2.89 2rm9A10 LYS 27 H 0.00 0.39 0.12 -0.55 8.42 8.37 2rm9A10 LYS 27 HA 0.00 0.08 0.39 -0.75 4.32 4.04 2rm9A10 LYS 27 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 2rm9A10 LYS 27 HB3 0.00 0.09 0.16 -0.04 1.79 2.01 2rm9A10 LYS 27 HG2 0.00 -0.03 -0.19 -0.04 1.46 1.20 2rm9A10 LYS 27 HG3 0.00 0.03 -0.05 -0.04 1.46 1.40 2rm9A10 LYS 27 HD2 0.00 0.14 0.17 -0.04 1.69 1.96 2rm9A10 LYS 27 HD3 0.00 0.03 -0.12 -0.04 1.68 1.56 2rm9A10 LYS 27 HE2 0.00 -0.03 0.04 -0.04 2.99 2.95 2rm9A10 LYS 27 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 2rm9A10 LEU 28 H 0.00 0.06 -0.64 -0.55 8.37 7.25 2rm9A10 LEU 28 HA 0.00 0.14 0.48 -0.75 4.35 4.22 2rm9A10 LEU 28 HB3 0.00 0.04 -0.00 -0.04 1.64 1.64 2rm9A10 LEU 28 HG 0.00 -0.20 -0.37 -0.04 1.64 1.03 2rm9A10 LEU 28 HD13 0.00 -0.01 -0.32 -0.04 0.93 0.56 2rm9A10 LEU 28 HD23 0.00 0.01 -0.00 -0.04 0.89 0.86 2rm9A10 LEU 28 HB2 0.00 0.03 0.02 -0.04 1.64 1.66 2rm9A10 LEU 29 H 0.00 0.38 -0.39 -0.55 8.37 7.81 2rm9A10 LEU 29 HA 0.00 0.15 0.69 -0.75 4.35 4.43 2rm9A10 LEU 29 HB3 0.00 0.01 0.12 -0.04 1.64 1.72 2rm9A10 LEU 29 HG 0.00 0.14 -0.14 -0.04 1.64 1.60 2rm9A10 LEU 29 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.83 2rm9A10 LEU 29 HD23 0.00 -0.04 0.07 -0.04 0.89 0.88 2rm9A10 LEU 29 HB2 0.00 -0.01 0.11 -0.04 1.64 1.70 2rm9A10 LEU 30 H 0.00 0.24 -0.25 -0.55 8.37 7.81 2rm9A10 LEU 30 HA 0.00 0.09 0.49 -0.75 4.35 4.17 2rm9A10 LEU 30 HB3 0.00 -0.03 0.09 -0.04 1.64 1.66 2rm9A10 LEU 30 HG 0.00 0.08 -0.34 -0.04 1.64 1.34 2rm9A10 LEU 30 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2rm9A10 LEU 30 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.81 2rm9A10 LEU 30 HB2 0.00 -0.04 0.02 -0.04 1.64 1.58 2rm9A10 ASP 31 H 0.00 0.15 -0.57 -0.55 8.40 7.43 2rm9A10 ASP 31 HA 0.00 0.11 0.29 -0.75 4.63 4.27 2rm9A10 ASP 31 HB3 0.00 0.14 0.08 -0.04 2.70 2.87 2rm9A10 ASP 31 HB2 0.00 0.06 0.09 -0.04 2.71 2.82 2rm9A10 ILE 33 H 0.00 0.30 -0.34 -0.55 8.25 7.66 2rm9A10 ILE 33 HA 0.00 -0.09 0.14 -0.75 4.18 3.47 2rm9A10 ILE 33 HB 0.00 0.23 0.14 -0.04 1.89 2.22 2rm9A10 ILE 33 HG13 0.00 -0.03 0.03 -0.04 1.21 1.17 2rm9A10 ILE 33 HG23 0.00 0.02 -0.01 -0.04 0.93 0.90 2rm9A10 ILE 33 HD13 0.00 -0.01 0.03 -0.04 0.88 0.86 2rm9A10 ILE 33 HG12 0.00 -0.05 0.02 -0.04 1.49 1.41