============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 17 0.840 -1.073 22.936 26.536 -99.200 -91.000 HIS 18 0.900 1.074 15.587 19.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rb4A1 ARG 1 HA 0.00 0.01 0.21 -0.75 4.34 3.81 1rb4A1 ARG 1 HB2 0.00 -0.01 0.07 -0.04 1.90 1.92 1rb4A1 ARG 1 HB3 0.00 0.01 -0.15 -0.04 1.80 1.62 1rb4A1 ARG 1 HG2 0.00 0.01 0.03 -0.04 1.67 1.66 1rb4A1 ARG 1 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 1rb4A1 ARG 1 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 1rb4A1 ARG 1 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 1rb4A1 MET 2 H 0.00 0.23 0.12 -0.55 8.47 8.27 1rb4A1 MET 2 HA 0.00 0.10 0.42 -0.75 4.52 4.29 1rb4A1 MET 2 HB2 0.00 0.06 0.12 -0.04 2.15 2.29 1rb4A1 MET 2 HB3 0.00 -0.00 0.11 -0.04 2.03 2.10 1rb4A1 MET 2 HG2 0.00 0.05 -0.02 -0.04 2.63 2.62 1rb4A1 MET 2 HG3 0.00 -0.02 -0.27 -0.04 2.56 2.23 1rb4A1 MET 2 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1rb4A1 LYS 3 H 0.00 0.18 -0.04 -0.55 8.42 8.01 1rb4A1 LYS 3 HA 0.00 0.08 0.50 -0.75 4.32 4.15 1rb4A1 LYS 3 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 1rb4A1 LYS 3 HB3 0.00 0.03 0.07 -0.04 1.79 1.85 1rb4A1 LYS 3 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 1rb4A1 LYS 3 HG3 0.00 -0.01 -0.13 -0.04 1.46 1.28 1rb4A1 LYS 3 HD2 0.00 -0.07 0.13 -0.04 1.69 1.72 1rb4A1 LYS 3 HD3 0.00 0.02 0.04 -0.04 1.68 1.70 1rb4A1 LYS 3 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1rb4A1 LYS 3 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 1rb4A1 GLN 4 H 0.00 0.16 -0.29 -0.55 8.47 7.79 1rb4A1 GLN 4 HA 0.00 0.05 0.44 -0.75 4.36 4.10 1rb4A1 GLN 4 HB2 0.00 0.12 0.07 -0.04 2.15 2.31 1rb4A1 GLN 4 HB3 0.00 0.01 0.02 -0.04 2.02 2.01 1rb4A1 GLN 4 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 1rb4A1 GLN 4 HG3 0.00 -0.10 0.01 -0.04 2.39 2.26 1rb4A1 GLN 4 HE21 0.00 0.02 0.01 -0.04 6.97 6.96 1rb4A1 GLN 4 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 1rb4A1 LEU 5 H 0.00 0.46 -0.22 -0.55 8.37 8.06 1rb4A1 LEU 5 HA 0.00 0.03 0.49 -0.75 4.35 4.12 1rb4A1 LEU 5 HB2 0.00 0.04 0.11 -0.04 1.64 1.75 1rb4A1 LEU 5 HB3 0.00 0.10 0.20 -0.04 1.64 1.90 1rb4A1 LEU 5 HG 0.00 -0.02 -0.23 -0.04 1.64 1.35 1rb4A1 LEU 5 HD13 0.00 -0.01 0.03 -0.04 0.93 0.90 1rb4A1 LEU 5 HD23 0.00 -0.00 -0.02 -0.04 0.89 0.83 1rb4A1 GLU 6 H 0.00 0.69 0.05 -0.55 8.60 8.80 1rb4A1 GLU 6 HA 0.00 0.02 0.52 -0.75 4.29 4.08 1rb4A1 GLU 6 HB2 0.00 0.08 0.17 -0.04 2.09 2.31 1rb4A1 GLU 6 HB3 0.01 -0.03 0.06 -0.04 1.99 1.98 1rb4A1 GLU 6 HG2 0.00 -0.03 0.06 -0.04 2.34 2.33 1rb4A1 GLU 6 HG3 0.00 0.20 0.12 -0.04 2.34 2.63 1rb4A1 ASP 7 H 0.00 0.58 -0.19 -0.55 8.40 8.25 1rb4A1 ASP 7 HA 0.01 -0.00 0.34 -0.75 4.63 4.21 1rb4A1 ASP 7 HB2 0.00 0.10 0.20 -0.04 2.71 2.97 1rb4A1 ASP 7 HB3 0.00 -0.04 0.03 -0.04 2.70 2.66 1rb4A1 LYS 8 H 0.00 0.51 -0.20 -0.55 8.42 8.17 1rb4A1 LYS 8 HA 0.00 0.00 0.41 -0.75 4.32 3.99 1rb4A1 LYS 8 HB2 0.00 0.12 0.16 -0.04 1.87 2.11 1rb4A1 LYS 8 HB3 0.00 -0.06 -0.00 -0.04 1.79 1.69 1rb4A1 LYS 8 HG2 0.00 -0.06 0.03 -0.04 1.46 1.39 1rb4A1 LYS 8 HG3 0.00 0.21 0.13 -0.04 1.46 1.76 1rb4A1 LYS 8 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 1rb4A1 LYS 8 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 1rb4A1 LYS 8 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1rb4A1 LYS 8 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1rb4A1 VAL 9 H 0.00 0.62 -0.03 -0.55 8.24 8.28 1rb4A1 VAL 9 HA 0.00 0.01 0.70 -0.75 4.13 4.09 1rb4A1 VAL 9 HB 0.01 0.08 0.18 -0.04 2.12 2.34 1rb4A1 VAL 9 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.88 1rb4A1 VAL 9 HG23 0.00 0.06 0.07 -0.04 0.95 1.04 1rb4A1 GLU 10 H 0.01 0.64 -0.10 -0.55 8.60 8.61 1rb4A1 GLU 10 HA 0.03 0.00 0.49 -0.75 4.29 4.06 1rb4A1 GLU 10 HB2 0.01 0.10 0.12 -0.04 2.09 2.28 1rb4A1 GLU 10 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 1rb4A1 GLU 10 HG2 0.01 0.24 0.08 -0.04 2.34 2.64 1rb4A1 GLU 10 HG3 0.02 -0.04 0.00 -0.04 2.34 2.28 1rb4A1 GLU 11 H 0.01 0.58 -0.05 -0.55 8.60 8.60 1rb4A1 GLU 11 HA 0.02 0.00 0.54 -0.75 4.29 4.09 1rb4A1 GLU 11 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1rb4A1 GLU 11 HB3 0.01 0.13 0.23 -0.04 1.99 2.31 1rb4A1 GLU 11 HG2 0.01 -0.00 -0.37 -0.04 2.34 1.94 1rb4A1 GLU 11 HG3 0.01 -0.04 0.01 -0.04 2.34 2.27 1rb4A1 LEU 12 H 0.01 0.63 -0.12 -0.55 8.37 8.34 1rb4A1 LEU 12 HA 0.01 -0.01 0.46 -0.75 4.35 4.06 1rb4A1 LEU 12 HB2 -0.00 0.03 0.16 -0.04 1.64 1.79 1rb4A1 LEU 12 HB3 -0.00 0.14 0.24 -0.04 1.64 1.97 1rb4A1 LEU 12 HG -0.02 -0.02 -0.31 -0.04 1.64 1.24 1rb4A1 LEU 12 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1rb4A1 LEU 12 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.84 1rb4A1 LEU 13 H 0.01 0.68 -0.01 -0.55 8.37 8.51 1rb4A1 LEU 13 HA -0.07 -0.02 0.57 -0.75 4.35 4.09 1rb4A1 LEU 13 HB2 0.00 0.05 0.16 -0.04 1.64 1.81 1rb4A1 LEU 13 HB3 0.06 0.08 0.19 -0.04 1.64 1.93 1rb4A1 LEU 13 HG 0.17 -0.04 -0.06 -0.04 1.64 1.68 1rb4A1 LEU 13 HD13 -0.19 -0.01 0.06 -0.04 0.93 0.75 1rb4A1 LEU 13 HD23 0.13 -0.00 0.01 -0.04 0.89 0.98 1rb4A1 SER 14 H 0.06 0.60 -0.20 -0.55 8.46 8.37 1rb4A1 SER 14 HA 0.19 -0.02 0.33 -0.75 4.49 4.24 1rb4A1 SER 14 HB2 0.06 -0.01 0.12 -0.04 3.95 4.08 1rb4A1 SER 14 HB3 0.04 0.13 0.22 -0.04 3.93 4.28 1rb4A1 LYS 15 H 0.05 0.54 -0.15 -0.55 8.42 8.30 1rb4A1 LYS 15 HA 0.11 -0.01 0.52 -0.75 4.32 4.19 1rb4A1 LYS 15 HB2 0.03 0.13 0.23 -0.04 1.87 2.22 1rb4A1 LYS 15 HB3 0.05 -0.07 0.06 -0.04 1.79 1.80 1rb4A1 LYS 15 HG2 0.04 -0.06 0.05 -0.04 1.46 1.45 1rb4A1 LYS 15 HG3 0.03 0.15 0.10 -0.04 1.46 1.70 1rb4A1 LYS 15 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1rb4A1 LYS 15 HD3 0.03 -0.03 0.01 -0.04 1.68 1.64 1rb4A1 LYS 15 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1rb4A1 LYS 15 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1rb4A1 ALA 16 H 0.00 0.67 -0.03 -0.55 8.40 8.49 1rb4A1 ALA 16 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 1rb4A1 ALA 16 HB3 -0.13 0.01 0.09 -0.04 1.41 1.35 1rb4A1 TYR 17 H 0.06 0.68 -0.07 -0.55 8.29 8.41 1rb4A1 TYR 17 HA 0.02 0.02 0.63 -0.75 4.56 4.47 1rb4A1 TYR 17 HB2 0.04 0.13 0.18 -0.04 3.06 3.36 1rb4A1 TYR 17 HB3 0.03 -0.04 0.02 -0.04 2.98 2.95 1rb4A1 TYR 17 HD2 0.01 0.00 -0.01 -0.04 7.15 7.12 1rb4A1 TYR 17 HE2 0.01 -0.02 -0.01 -0.04 6.85 6.79 1rb4A1 HIS 18 H 0.23 0.54 -0.13 -0.55 8.41 8.51 1rb4A1 HIS 18 HA 0.05 -0.01 0.39 -0.75 4.63 4.31 1rb4A1 HIS 18 HB2 0.05 0.06 0.16 -0.04 3.26 3.48 1rb4A1 HIS 18 HB3 0.04 0.09 0.24 -0.04 3.20 3.52 1rb4A1 HIS 18 HD2 0.02 -0.02 0.05 -0.04 6.97 6.98 1rb4A1 HIS 18 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 1rb4A1 LEU 19 H 0.05 0.73 -0.01 -0.55 8.37 8.59 1rb4A1 LEU 19 HA -0.16 -0.03 0.42 -0.75 4.35 3.83 1rb4A1 LEU 19 HB2 -0.01 0.13 0.21 -0.04 1.64 1.92 1rb4A1 LEU 19 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 1rb4A1 LEU 19 HG 0.03 0.06 0.10 -0.04 1.64 1.78 1rb4A1 LEU 19 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1rb4A1 LEU 19 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 1rb4A1 GLU 20 H 0.02 0.63 -0.16 -0.55 8.60 8.54 1rb4A1 GLU 20 HA -0.01 -0.03 0.44 -0.75 4.29 3.94 1rb4A1 GLU 20 HB2 0.02 0.06 0.18 -0.04 2.09 2.32 1rb4A1 GLU 20 HB3 0.10 0.14 0.22 -0.04 1.99 2.41 1rb4A1 GLU 20 HG2 0.05 -0.02 -0.11 -0.04 2.34 2.22 1rb4A1 GLU 20 HG3 0.02 -0.04 0.07 -0.04 2.34 2.34 1rb4A1 ASN 21 H 0.02 0.61 -0.08 -0.55 8.53 8.54 1rb4A1 ASN 21 HA 0.01 -0.00 0.44 -0.75 4.76 4.45 1rb4A1 ASN 21 HB2 0.01 0.13 0.19 -0.04 2.88 3.18 1rb4A1 ASN 21 HB3 0.01 -0.06 0.05 -0.04 2.79 2.76 1rb4A1 ASN 21 HD21 0.03 -0.05 -0.02 -0.04 7.03 6.95 1rb4A1 ASN 21 HD22 0.08 -0.02 -0.02 -0.04 7.74 7.74 1rb4A1 GLU 22 H -0.15 0.63 -0.03 -0.55 8.60 8.51 1rb4A1 GLU 22 HA -0.07 -0.01 0.49 -0.75 4.29 3.94 1rb4A1 GLU 22 HB2 -0.17 0.10 0.17 -0.04 2.09 2.15 1rb4A1 GLU 22 HB3 -0.11 -0.06 0.03 -0.04 1.99 1.80 1rb4A1 GLU 22 HG2 -0.21 -0.06 0.04 -0.04 2.34 2.07 1rb4A1 GLU 22 HG3 -0.66 0.24 0.05 -0.04 2.34 1.92 1rb4A1 VAL 23 H -0.05 0.69 -0.10 -0.55 8.24 8.23 1rb4A1 VAL 23 HA -0.03 -0.01 0.46 -0.75 4.13 3.80 1rb4A1 VAL 23 HB -0.02 0.15 0.19 -0.04 2.12 2.39 1rb4A1 VAL 23 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.84 1rb4A1 VAL 23 HG23 -0.03 0.01 0.04 -0.04 0.95 0.93 1rb4A1 ALA 24 H -0.02 0.53 -0.14 -0.55 8.40 8.23 1rb4A1 ALA 24 HA -0.00 -0.00 0.43 -0.75 4.34 4.01 1rb4A1 ALA 24 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1rb4A1 ARG 25 H -0.02 0.52 -0.14 -0.55 8.46 8.27 1rb4A1 ARG 25 HA -0.00 0.01 0.41 -0.75 4.34 4.00 1rb4A1 ARG 25 HB2 -0.02 0.11 0.20 -0.04 1.90 2.15 1rb4A1 ARG 25 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 1rb4A1 ARG 25 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 1rb4A1 ARG 25 HG3 -0.01 0.19 0.09 -0.04 1.67 1.89 1rb4A1 ARG 25 HD2 0.00 -0.02 0.01 -0.04 3.22 3.17 1rb4A1 ARG 25 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 1rb4A1 LEU 26 H -0.02 0.58 -0.10 -0.55 8.37 8.29 1rb4A1 LEU 26 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 1rb4A1 LEU 26 HB2 -0.02 0.17 0.25 -0.04 1.64 2.00 1rb4A1 LEU 26 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 1rb4A1 LEU 26 HG -0.02 0.01 0.04 -0.04 1.64 1.64 1rb4A1 LEU 26 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1rb4A1 LEU 26 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1rb4A1 LYS 27 H -0.01 0.69 -0.07 -0.55 8.42 8.47 1rb4A1 LYS 27 HA -0.00 -0.03 0.47 -0.75 4.32 4.00 1rb4A1 LYS 27 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 1rb4A1 LYS 27 HB3 -0.00 0.11 0.16 -0.04 1.79 2.01 1rb4A1 LYS 27 HG2 -0.00 0.01 -0.10 -0.04 1.46 1.33 1rb4A1 LYS 27 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 1rb4A1 LYS 27 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.62 1rb4A1 LYS 27 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1rb4A1 LYS 27 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1rb4A1 LYS 27 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1rb4A1 LYS 28 H -0.00 0.45 -0.27 -0.55 8.42 8.04 1rb4A1 LYS 28 HA -0.00 0.01 0.40 -0.75 4.32 3.97 1rb4A1 LYS 28 HB2 -0.00 -0.03 0.10 -0.04 1.87 1.90 1rb4A1 LYS 28 HB3 -0.00 0.15 0.15 -0.04 1.79 2.05 1rb4A1 LYS 28 HG2 -0.00 -0.05 -0.05 -0.04 1.46 1.33 1rb4A1 LYS 28 HG3 -0.00 0.02 -0.12 -0.04 1.46 1.32 1rb4A1 LYS 28 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1rb4A1 LYS 28 HD3 0.00 -0.03 0.01 -0.04 1.68 1.61 1rb4A1 LYS 28 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 1rb4A1 LYS 28 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1rb4A1 LEU 29 H -0.00 0.38 -0.11 -0.55 8.37 8.09 1rb4A1 LEU 29 HA -0.00 0.00 0.51 -0.75 4.35 4.11 1rb4A1 LEU 29 HB2 -0.00 0.07 0.21 -0.04 1.64 1.88 1rb4A1 LEU 29 HB3 -0.00 -0.06 0.01 -0.04 1.64 1.54 1rb4A1 LEU 29 HG -0.00 0.11 0.04 -0.04 1.64 1.75 1rb4A1 LEU 29 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.83 1rb4A1 LEU 29 HD23 0.00 -0.02 0.02 -0.04 0.89 0.86 1rb4A1 VAL 30 H -0.00 0.68 -0.12 -0.55 8.24 8.25 1rb4A1 VAL 30 HA -0.00 0.02 0.27 -0.75 4.13 3.66 1rb4A1 VAL 30 HB -0.00 0.10 0.10 -0.04 2.12 2.28 1rb4A1 VAL 30 HG13 -0.00 -0.03 0.04 -0.04 0.97 0.93 1rb4A1 VAL 30 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.90