============================================================================= 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 18 0.840 1.444 -5.787 -1.548 -99.200 -91.000 HIS 19 0.900 -6.934 0.765 -0.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ce9A1 MET 1 HA -0.00 -0.09 0.20 -0.75 4.52 3.87 1ce9A1 MET 1 HB2 -0.00 0.01 0.07 -0.04 2.15 2.18 1ce9A1 MET 1 HB3 -0.00 -0.00 0.15 -0.04 2.03 2.13 1ce9A1 MET 1 HG2 -0.00 0.02 -0.00 -0.04 2.63 2.60 1ce9A1 MET 1 HG3 -0.00 -0.00 -0.04 -0.04 2.56 2.48 1ce9A1 MET 1 HE3 -0.00 0.01 -0.07 -0.04 2.10 1.99 1ce9A1 SER 2 H -0.00 0.04 0.11 -0.55 8.46 8.06 1ce9A1 SER 2 HA -0.00 0.24 0.62 -0.75 4.49 4.59 1ce9A1 SER 2 HB2 -0.00 -0.07 0.21 -0.04 3.95 4.04 1ce9A1 SER 2 HB3 -0.00 0.15 0.12 -0.04 3.93 4.16 1ce9A1 VAL 3 H -0.00 0.20 0.19 -0.55 8.24 8.08 1ce9A1 VAL 3 HA -0.00 0.16 0.45 -0.75 4.13 3.98 1ce9A1 VAL 3 HB -0.00 0.08 0.13 -0.04 2.12 2.30 1ce9A1 VAL 3 HG13 -0.00 0.00 0.11 -0.04 0.97 1.04 1ce9A1 VAL 3 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.84 1ce9A1 LYS 4 H -0.00 0.09 -0.05 -0.55 8.42 7.91 1ce9A1 LYS 4 HA -0.00 0.11 0.39 -0.75 4.32 4.07 1ce9A1 LYS 4 HB2 -0.00 0.07 0.09 -0.04 1.87 1.99 1ce9A1 LYS 4 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.81 1ce9A1 LYS 4 HG2 -0.00 0.05 -0.04 -0.04 1.46 1.42 1ce9A1 LYS 4 HG3 -0.00 0.02 -0.45 -0.04 1.46 0.99 1ce9A1 LYS 4 HD2 -0.00 -0.05 -0.03 -0.04 1.69 1.57 1ce9A1 LYS 4 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1ce9A1 LYS 4 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 1ce9A1 LYS 4 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.96 1ce9A1 GLU 5 H -0.00 0.05 -0.27 -0.55 8.60 7.83 1ce9A1 GLU 5 HA -0.00 0.07 0.40 -0.75 4.29 4.00 1ce9A1 GLU 5 HB2 -0.00 0.06 0.09 -0.04 2.09 2.20 1ce9A1 GLU 5 HB3 -0.00 0.07 -0.03 -0.04 1.99 1.98 1ce9A1 GLU 5 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 1ce9A1 GLU 5 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.27 1ce9A1 LEU 6 H -0.00 0.44 -0.27 -0.55 8.37 7.99 1ce9A1 LEU 6 HA -0.01 0.04 0.47 -0.75 4.35 4.09 1ce9A1 LEU 6 HB2 -0.00 0.10 0.15 -0.04 1.64 1.84 1ce9A1 LEU 6 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.57 1ce9A1 LEU 6 HG -0.00 -0.00 -0.05 -0.04 1.64 1.54 1ce9A1 LEU 6 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.82 1ce9A1 LEU 6 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1ce9A1 GLU 7 H -0.00 0.49 -0.19 -0.55 8.60 8.35 1ce9A1 GLU 7 HA -0.01 0.04 0.51 -0.75 4.29 4.08 1ce9A1 GLU 7 HB2 -0.00 0.09 0.20 -0.04 2.09 2.34 1ce9A1 GLU 7 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1ce9A1 GLU 7 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 1ce9A1 GLU 7 HG3 -0.00 0.12 0.04 -0.04 2.34 2.45 1ce9A1 ASP 8 H -0.01 0.50 -0.13 -0.55 8.40 8.22 1ce9A1 ASP 8 HA -0.01 0.03 0.47 -0.75 4.63 4.37 1ce9A1 ASP 8 HB2 -0.00 0.14 0.20 -0.04 2.71 3.01 1ce9A1 ASP 8 HB3 -0.00 -0.03 0.01 -0.04 2.70 2.63 1ce9A1 LYS 9 H -0.01 0.43 -0.20 -0.55 8.42 8.08 1ce9A1 LYS 9 HA -0.01 0.02 0.45 -0.75 4.32 4.03 1ce9A1 LYS 9 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 1ce9A1 LYS 9 HB3 -0.01 0.14 0.17 -0.04 1.79 2.05 1ce9A1 LYS 9 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 1ce9A1 LYS 9 HG3 -0.01 -0.00 -0.17 -0.04 1.46 1.24 1ce9A1 LYS 9 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 1ce9A1 LYS 9 HD3 -0.01 -0.03 0.11 -0.04 1.68 1.71 1ce9A1 LYS 9 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1ce9A1 LYS 9 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.95 1ce9A1 VAL 10 H -0.01 0.46 -0.18 -0.55 8.24 7.96 1ce9A1 VAL 10 HA -0.03 0.03 0.46 -0.75 4.13 3.84 1ce9A1 VAL 10 HB -0.02 0.12 0.18 -0.04 2.12 2.36 1ce9A1 VAL 10 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 1ce9A1 VAL 10 HG23 -0.01 0.04 0.07 -0.04 0.95 1.00 1ce9A1 GLU 11 H -0.02 0.45 -0.22 -0.55 8.60 8.26 1ce9A1 GLU 11 HA -0.03 0.03 0.47 -0.75 4.29 4.00 1ce9A1 GLU 11 HB2 -0.01 0.12 0.22 -0.04 2.09 2.38 1ce9A1 GLU 11 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 1ce9A1 GLU 11 HG2 -0.00 -0.04 0.05 -0.04 2.34 2.31 1ce9A1 GLU 11 HG3 -0.01 -0.00 0.05 -0.04 2.34 2.34 1ce9A1 GLU 12 H -0.02 0.57 -0.11 -0.55 8.60 8.50 1ce9A1 GLU 12 HA -0.01 0.01 0.45 -0.75 4.29 3.99 1ce9A1 GLU 12 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.16 1ce9A1 GLU 12 HB3 -0.01 0.10 0.24 -0.04 1.99 2.27 1ce9A1 GLU 12 HG2 -0.01 -0.01 -0.38 -0.04 2.34 1.90 1ce9A1 GLU 12 HG3 -0.01 -0.04 0.01 -0.04 2.34 2.26 1ce9A1 LEU 13 H -0.03 0.61 -0.09 -0.55 8.37 8.31 1ce9A1 LEU 13 HA -0.02 0.01 0.48 -0.75 4.35 4.06 1ce9A1 LEU 13 HB2 -0.04 0.13 0.17 -0.04 1.64 1.86 1ce9A1 LEU 13 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.53 1ce9A1 LEU 13 HG -0.02 0.01 0.06 -0.04 1.64 1.66 1ce9A1 LEU 13 HD13 -0.02 -0.00 -0.02 -0.04 0.93 0.85 1ce9A1 LEU 13 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 1ce9A1 LEU 14 H -0.07 0.48 -0.24 -0.55 8.37 7.99 1ce9A1 LEU 14 HA -0.22 0.02 0.48 -0.75 4.35 3.88 1ce9A1 LEU 14 HB2 -0.13 0.09 0.15 -0.04 1.64 1.71 1ce9A1 LEU 14 HB3 -0.13 0.11 0.16 -0.04 1.64 1.74 1ce9A1 LEU 14 HG -0.72 -0.04 -0.11 -0.04 1.64 0.73 1ce9A1 LEU 14 HD13 -0.32 -0.01 0.04 -0.04 0.93 0.61 1ce9A1 LEU 14 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.76 1ce9A1 SER 15 H -0.06 0.49 -0.15 -0.55 8.46 8.20 1ce9A1 SER 15 HA 0.06 0.02 0.45 -0.75 4.49 4.27 1ce9A1 SER 15 HB2 0.03 0.00 0.13 -0.04 3.95 4.07 1ce9A1 SER 15 HB3 0.00 0.16 0.22 -0.04 3.93 4.28 1ce9A1 LYS 16 H -0.01 0.51 -0.09 -0.55 8.42 8.28 1ce9A1 LYS 16 HA 0.08 0.01 0.45 -0.75 4.32 4.10 1ce9A1 LYS 16 HB2 0.01 0.09 0.16 -0.04 1.87 2.08 1ce9A1 LYS 16 HB3 0.04 -0.05 0.06 -0.04 1.79 1.81 1ce9A1 LYS 16 HG2 0.01 -0.07 0.06 -0.04 1.46 1.42 1ce9A1 LYS 16 HG3 -0.00 0.49 0.16 -0.04 1.46 2.06 1ce9A1 LYS 16 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1ce9A1 LYS 16 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1ce9A1 LYS 16 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.95 1ce9A1 LYS 16 HE3 -0.00 -0.03 -0.05 -0.04 2.99 2.87 1ce9A1 ASN 17 H -0.04 0.63 -0.18 -0.55 8.53 8.39 1ce9A1 ASN 17 HA 0.01 -0.01 0.43 -0.75 4.76 4.43 1ce9A1 ASN 17 HB2 -0.15 0.14 0.24 -0.04 2.88 3.07 1ce9A1 ASN 17 HB3 -0.06 -0.06 0.03 -0.04 2.79 2.66 1ce9A1 ASN 17 HD21 -0.03 -0.04 -0.00 -0.04 7.03 6.91 1ce9A1 ASN 17 HD22 -0.07 -0.01 0.00 -0.04 7.74 7.62 1ce9A1 TYR 18 H 0.03 0.49 -0.27 -0.55 8.29 7.99 1ce9A1 TYR 18 HA 0.02 0.01 0.47 -0.75 4.56 4.30 1ce9A1 TYR 18 HB2 0.04 0.17 0.24 -0.04 3.06 3.47 1ce9A1 TYR 18 HB3 0.03 -0.06 0.02 -0.04 2.98 2.94 1ce9A1 TYR 18 HD2 0.01 -0.03 -0.01 -0.04 7.15 7.08 1ce9A1 TYR 18 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 1ce9A1 HIS 19 H 0.23 0.51 -0.10 -0.55 8.41 8.50 1ce9A1 HIS 19 HA 0.05 0.01 0.46 -0.75 4.63 4.40 1ce9A1 HIS 19 HB2 0.05 0.01 0.14 -0.04 3.26 3.42 1ce9A1 HIS 19 HB3 0.04 0.17 0.23 -0.04 3.20 3.59 1ce9A1 HIS 19 HD2 0.02 -0.01 0.05 -0.04 6.97 6.98 1ce9A1 HIS 19 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 1ce9A1 LEU 20 H 0.06 0.54 -0.15 -0.55 8.37 8.28 1ce9A1 LEU 20 HA -0.18 0.00 0.43 -0.75 4.35 3.85 1ce9A1 LEU 20 HB2 0.01 0.17 0.17 -0.04 1.64 1.96 1ce9A1 LEU 20 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 1ce9A1 LEU 20 HG 0.05 0.17 0.06 -0.04 1.64 1.89 1ce9A1 LEU 20 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1ce9A1 LEU 20 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1ce9A1 GLU 21 H 0.05 0.46 -0.23 -0.55 8.60 8.33 1ce9A1 GLU 21 HA 0.01 0.01 0.51 -0.75 4.29 4.07 1ce9A1 GLU 21 HB2 0.09 0.16 0.20 -0.04 2.09 2.50 1ce9A1 GLU 21 HB3 0.04 -0.05 0.06 -0.04 1.99 1.99 1ce9A1 GLU 21 HG2 0.07 0.13 0.11 -0.04 2.34 2.61 1ce9A1 GLU 21 HG3 0.18 -0.03 0.02 -0.04 2.34 2.46 1ce9A1 ASN 22 H -0.01 0.51 -0.16 -0.55 8.53 8.33 1ce9A1 ASN 22 HA -0.02 0.02 0.47 -0.75 4.76 4.47 1ce9A1 ASN 22 HB2 -0.02 0.17 0.21 -0.04 2.88 3.20 1ce9A1 ASN 22 HB3 -0.00 -0.06 0.07 -0.04 2.79 2.76 1ce9A1 ASN 22 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 1ce9A1 ASN 22 HD22 0.08 -0.03 0.01 -0.04 7.74 7.76 1ce9A1 GLU 23 H -0.15 0.44 -0.22 -0.55 8.60 8.12 1ce9A1 GLU 23 HA -0.08 0.02 0.49 -0.75 4.29 3.97 1ce9A1 GLU 23 HB2 -0.17 0.13 0.21 -0.04 2.09 2.22 1ce9A1 GLU 23 HB3 -0.10 -0.05 0.01 -0.04 1.99 1.81 1ce9A1 GLU 23 HG2 -0.54 0.12 0.04 -0.04 2.34 1.91 1ce9A1 GLU 23 HG3 -0.38 -0.04 -0.01 -0.04 2.34 1.87 1ce9A1 VAL 24 H -0.05 0.54 -0.09 -0.55 8.24 8.09 1ce9A1 VAL 24 HA -0.02 0.00 0.43 -0.75 4.13 3.79 1ce9A1 VAL 24 HB -0.02 0.13 0.20 -0.04 2.12 2.39 1ce9A1 VAL 24 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1ce9A1 VAL 24 HG23 -0.02 0.04 0.07 -0.04 0.95 1.00 1ce9A1 ALA 25 H -0.02 0.43 -0.31 -0.55 8.40 7.95 1ce9A1 ALA 25 HA -0.01 0.03 0.43 -0.75 4.34 4.03 1ce9A1 ALA 25 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 1ce9A1 ARG 26 H -0.02 0.48 -0.13 -0.55 8.46 8.24 1ce9A1 ARG 26 HA -0.01 0.03 0.44 -0.75 4.34 4.05 1ce9A1 ARG 26 HB2 -0.01 0.01 0.14 -0.04 1.90 2.00 1ce9A1 ARG 26 HB3 -0.02 0.08 0.24 -0.04 1.80 2.06 1ce9A1 ARG 26 HG2 -0.01 0.00 -0.32 -0.04 1.67 1.30 1ce9A1 ARG 26 HG3 -0.00 -0.03 0.01 -0.04 1.67 1.61 1ce9A1 ARG 26 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.13 1ce9A1 ARG 26 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 1ce9A1 LEU 27 H -0.02 0.66 -0.07 -0.55 8.37 8.39 1ce9A1 LEU 27 HA -0.01 0.04 0.49 -0.75 4.35 4.11 1ce9A1 LEU 27 HB2 -0.02 0.10 0.15 -0.04 1.64 1.83 1ce9A1 LEU 27 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.56 1ce9A1 LEU 27 HG -0.02 0.03 0.06 -0.04 1.64 1.67 1ce9A1 LEU 27 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1ce9A1 LEU 27 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 1ce9A1 LYS 28 H -0.01 0.54 -0.23 -0.55 8.42 8.16 1ce9A1 LYS 28 HA -0.01 -0.04 0.48 -0.75 4.32 4.00 1ce9A1 LYS 28 HB2 -0.01 0.30 0.25 -0.04 1.87 2.36 1ce9A1 LYS 28 HB3 -0.01 0.02 -0.02 -0.04 1.79 1.74 1ce9A1 LYS 28 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 1ce9A1 LYS 28 HG3 -0.01 -0.08 0.07 -0.04 1.46 1.41 1ce9A1 LYS 28 HD2 -0.01 0.10 0.05 -0.04 1.69 1.78 1ce9A1 LYS 28 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1ce9A1 LYS 28 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.91 1ce9A1 LYS 28 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.91 1ce9A1 LYS 29 H -0.01 0.31 -0.50 -0.55 8.42 7.66 1ce9A1 LYS 29 HA -0.00 0.10 0.52 -0.75 4.32 4.18 1ce9A1 LYS 29 HB2 -0.01 0.17 0.17 -0.04 1.87 2.17 1ce9A1 LYS 29 HB3 -0.00 0.05 0.02 -0.04 1.79 1.81 1ce9A1 LYS 29 HG2 -0.00 -0.06 0.02 -0.04 1.46 1.38 1ce9A1 LYS 29 HG3 -0.00 -0.00 0.10 -0.04 1.46 1.52 1ce9A1 LYS 29 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1ce9A1 LYS 29 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1ce9A1 LYS 29 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1ce9A1 LYS 29 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 1ce9A1 LEU 30 H -0.00 0.24 -0.39 -0.55 8.37 7.67 1ce9A1 LEU 30 HA -0.00 0.11 0.68 -0.75 4.35 4.39 1ce9A1 LEU 30 HB2 -0.00 0.12 0.17 -0.04 1.64 1.88 1ce9A1 LEU 30 HB3 -0.00 -0.06 0.02 -0.04 1.64 1.56 1ce9A1 LEU 30 HG -0.00 0.08 -0.01 -0.04 1.64 1.66 1ce9A1 LEU 30 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.86 1ce9A1 LEU 30 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86 1ce9A1 VAL 31 H -0.00 0.19 -0.16 -0.55 8.24 7.72 1ce9A1 VAL 31 HA -0.00 0.09 0.62 -0.75 4.13 4.09 1ce9A1 VAL 31 HB -0.00 0.07 0.19 -0.04 2.12 2.34 1ce9A1 VAL 31 HG13 -0.00 -0.03 -0.14 -0.04 0.97 0.76 1ce9A1 VAL 31 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 1ce9A1 GLY 32 H -0.00 0.40 0.07 -0.55 8.43 8.35 1ce9A1 GLY 32 HA2 -0.00 0.15 0.41 -0.51 4.01 4.06 1ce9A1 GLY 32 HA3 -0.00 -0.08 0.34 -0.51 4.01 3.76 1ce9A1 GLU 33 H -0.00 0.11 0.13 -0.55 8.60 8.30 1ce9A1 GLU 33 HA -0.00 0.14 0.41 -0.75 4.29 4.08 1ce9A1 GLU 33 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 1ce9A1 GLU 33 HB3 -0.00 -0.00 0.14 -0.04 1.99 2.08 1ce9A1 GLU 33 HG2 -0.00 -0.15 -0.06 -0.04 2.34 2.09 1ce9A1 GLU 33 HG3 -0.00 0.03 -0.18 -0.04 2.34 2.15 1ce9A1 ARG 34 H -0.00 0.00 -0.28 -0.55 8.46 7.63 1ce9A1 ARG 34 HA -0.00 0.01 0.12 -0.75 4.34 3.72 1ce9A1 ARG 34 HB2 -0.00 0.23 -0.51 -0.04 1.90 1.57 1ce9A1 ARG 34 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.86 1ce9A1 ARG 34 HG2 -0.00 0.10 -0.08 -0.04 1.67 1.65 1ce9A1 ARG 34 HG3 -0.00 -0.01 -0.02 -0.04 1.67 1.60 1ce9A1 ARG 34 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1ce9A1 ARG 34 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.16