============================================================================= 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. TRP 4 1.040 43.643 69.323 176.577 -99.200 -91.000 TRP6 4 1.020 43.072 70.981 178.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s72G1 ILE 12 HA -0.07 -0.01 0.10 -0.75 4.18 3.44 1s72G1 ILE 12 HB -0.02 -0.04 0.02 -0.04 1.89 1.80 1s72G1 ILE 12 HG12 -0.03 0.01 0.03 -0.04 1.49 1.45 1s72G1 ILE 12 HG13 -0.02 -0.01 0.02 -0.04 1.21 1.16 1s72G1 ILE 12 HG23 -0.04 -0.01 0.04 -0.04 0.93 0.88 1s72G1 ILE 12 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.83 1s72G1 PRO 13 HA -0.02 0.00 0.44 -0.51 4.44 4.36 1s72G1 PRO 13 HB2 -0.59 -0.12 0.06 -0.04 2.28 1.60 1s72G1 PRO 13 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1s72G1 PRO 13 HG2 -0.04 0.02 0.08 -0.04 2.03 2.04 1s72G1 PRO 13 HG3 0.02 0.06 0.09 -0.04 2.03 2.16 1s72G1 PRO 13 HD2 -0.17 0.01 0.13 -0.04 3.68 3.61 1s72G1 PRO 13 HD3 -0.06 0.39 0.17 -0.04 3.65 4.10 1s72G1 GLU 14 H 0.02 0.14 0.24 -0.55 8.60 8.46 1s72G1 GLU 14 HA -0.07 0.19 0.55 -0.75 4.29 4.21 1s72G1 GLU 14 HB2 0.08 -0.05 0.19 -0.04 2.09 2.27 1s72G1 GLU 14 HB3 0.04 0.02 0.03 -0.04 1.99 2.03 1s72G1 GLU 14 HG2 -0.00 0.05 0.07 -0.04 2.34 2.42 1s72G1 GLU 14 HG3 0.01 0.06 0.12 -0.04 2.34 2.49 1s72G1 TRP 15 H 0.25 0.15 0.04 -0.55 7.97 7.86 1s72G1 TRP 15 HA 0.00 0.08 0.37 -0.75 4.62 4.31 1s72G1 TRP 15 HB2 0.00 0.06 0.07 -0.04 3.23 3.32 1s72G1 TRP 15 HB3 0.00 0.02 0.12 -0.04 3.23 3.34 1s72G1 TRP 15 HD1 0.00 -0.03 0.05 -0.04 7.22 7.20 1s72G1 TRP 15 HE1 0.00 0.05 0.00 -0.04 10.20 10.21 1s72G1 TRP 15 HE3 0.00 -0.02 -0.22 -0.04 7.59 7.31 1s72G1 TRP 15 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.41 1s72G1 TRP 15 HZ3 0.00 0.04 -0.05 -0.04 7.13 7.08 1s72G1 TRP 15 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1s72G1 LYS 16 H -1.01 0.10 -0.68 -0.55 8.42 6.27 1s72G1 LYS 16 HA -0.82 0.06 0.47 -0.75 4.32 3.28 1s72G1 LYS 16 HB2 -0.66 0.28 0.01 -0.04 1.87 1.46 1s72G1 LYS 16 HB3 -0.53 0.01 -0.04 -0.04 1.79 1.19 1s72G1 LYS 16 HG2 -1.90 -0.01 -0.02 -0.04 1.46 -0.51 1s72G1 LYS 16 HG3 -2.26 -0.09 -0.03 -0.04 1.46 -0.96 1s72G1 LYS 16 HD2 -0.39 0.07 0.02 -0.04 1.69 1.35 1s72G1 LYS 16 HD3 -0.37 0.01 -0.02 -0.04 1.68 1.25 1s72G1 LYS 16 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.78 1s72G1 LYS 16 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 1s72G1 GLN 17 H -0.24 0.31 -0.10 -0.55 8.47 7.89 1s72G1 GLN 17 HA -0.11 0.06 0.45 -0.75 4.36 4.00 1s72G1 GLN 17 HB2 -0.08 0.07 0.23 -0.04 2.15 2.34 1s72G1 GLN 17 HB3 -0.06 -0.03 0.00 -0.04 2.02 1.90 1s72G1 GLN 17 HG2 -0.09 -0.03 -0.00 -0.04 2.40 2.25 1s72G1 GLN 17 HG3 -0.14 0.15 -0.02 -0.04 2.39 2.35 1s72G1 GLN 17 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 1s72G1 GLN 17 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.57 1s72G1 GLU 18 H -0.04 0.57 -0.08 -0.55 8.60 8.51 1s72G1 GLU 18 HA 0.00 0.07 0.45 -0.75 4.29 4.06 1s72G1 GLU 18 HB2 0.08 0.07 0.09 -0.04 2.09 2.29 1s72G1 GLU 18 HB3 0.05 -0.02 0.03 -0.04 1.99 2.00 1s72G1 GLU 18 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 1s72G1 GLU 18 HG3 0.03 0.11 -0.04 -0.04 2.34 2.39 1s72G1 GLU 19 H -0.00 0.40 -0.28 -0.55 8.60 8.17 1s72G1 GLU 19 HA 0.05 0.02 0.50 -0.75 4.29 4.11 1s72G1 GLU 19 HB2 0.17 0.06 0.16 -0.04 2.09 2.43 1s72G1 GLU 19 HB3 -0.02 0.11 0.17 -0.04 1.99 2.21 1s72G1 GLU 19 HG2 0.11 0.01 -0.02 -0.04 2.34 2.40 1s72G1 GLU 19 HG3 0.04 -0.02 -0.21 -0.04 2.34 2.11 1s72G1 VAL 20 H -0.06 0.51 -0.12 -0.55 8.24 8.02 1s72G1 VAL 20 HA -0.02 0.06 0.38 -0.75 4.13 3.79 1s72G1 VAL 20 HB -0.05 0.13 0.08 -0.04 2.12 2.24 1s72G1 VAL 20 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.82 1s72G1 VAL 20 HG23 -0.08 0.08 0.10 -0.04 0.95 1.01 1s72G1 ASP 21 H -0.01 0.20 -0.79 -0.55 8.40 7.25 1s72G1 ASP 21 HA -0.01 0.09 0.57 -0.75 4.63 4.53 1s72G1 ASP 21 HB2 0.00 0.18 0.23 -0.04 2.71 3.07 1s72G1 ASP 21 HB3 0.00 -0.05 -0.01 -0.04 2.70 2.60 1s72G1 ALA 22 H 0.01 0.65 0.19 -0.55 8.40 8.70 1s72G1 ALA 22 HA 0.01 -0.01 0.41 -0.75 4.34 4.01 1s72G1 ALA 22 HB3 0.03 0.01 0.15 -0.04 1.41 1.56 1s72G1 ILE 23 H 0.01 0.76 -0.27 -0.55 8.25 8.20 1s72G1 ILE 23 HA 0.01 0.00 0.45 -0.75 4.18 3.89 1s72G1 ILE 23 HB 0.00 0.09 0.05 -0.04 1.89 1.98 1s72G1 ILE 23 HG12 0.02 -0.06 0.03 -0.04 1.49 1.44 1s72G1 ILE 23 HG13 0.02 0.23 0.01 -0.04 1.21 1.43 1s72G1 ILE 23 HG23 0.01 -0.01 -0.43 -0.04 0.93 0.45 1s72G1 ILE 23 HD13 0.02 -0.01 -0.25 -0.04 0.88 0.60 1s72G1 VAL 24 H -0.00 0.43 -0.19 -0.55 8.24 7.93 1s72G1 VAL 24 HA -0.00 0.04 0.41 -0.75 4.13 3.82 1s72G1 VAL 24 HB -0.00 0.08 0.23 -0.04 2.12 2.38 1s72G1 VAL 24 HG13 -0.00 -0.02 -0.03 -0.04 0.97 0.88 1s72G1 VAL 24 HG23 -0.01 0.07 0.16 -0.04 0.95 1.13 1s72G1 GLU 25 H 0.00 0.52 -0.37 -0.55 8.60 8.21 1s72G1 GLU 25 HA 0.00 0.04 0.47 -0.75 4.29 4.04 1s72G1 GLU 25 HB2 0.01 0.11 0.14 -0.04 2.09 2.30 1s72G1 GLU 25 HB3 0.01 0.00 0.04 -0.04 1.99 1.99 1s72G1 GLU 25 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1s72G1 GLU 25 HG3 0.00 0.00 -0.00 -0.04 2.34 2.30 1s72G1 MET 26 H 0.01 0.56 0.03 -0.55 8.47 8.52 1s72G1 MET 26 HA 0.01 -0.02 0.50 -0.75 4.52 4.26 1s72G1 MET 26 HB2 0.01 0.11 0.22 -0.04 2.15 2.45 1s72G1 MET 26 HB3 0.01 -0.03 0.09 -0.04 2.03 2.06 1s72G1 MET 26 HG2 0.01 -0.05 0.06 -0.04 2.63 2.61 1s72G1 MET 26 HG3 0.01 0.10 0.12 -0.04 2.56 2.74 1s72G1 MET 26 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 1s72G1 ILE 27 H 0.00 0.34 -0.45 -0.55 8.25 7.60 1s72G1 ILE 27 HA 0.00 0.03 0.49 -0.75 4.18 3.95 1s72G1 ILE 27 HB 0.00 0.07 0.08 -0.04 1.89 2.01 1s72G1 ILE 27 HG12 0.00 -0.08 -0.02 -0.04 1.49 1.35 1s72G1 ILE 27 HG13 0.00 0.39 0.00 -0.04 1.21 1.56 1s72G1 ILE 27 HG23 0.00 -0.01 -0.07 -0.04 0.93 0.81 1s72G1 ILE 27 HD13 0.00 -0.04 -0.21 -0.04 0.88 0.59 1s72G1 GLU 28 H 0.00 0.23 -0.40 -0.55 8.60 7.89 1s72G1 GLU 28 HA 0.00 0.04 0.53 -0.75 4.29 4.11 1s72G1 GLU 28 HB2 0.00 0.16 0.30 -0.04 2.09 2.50 1s72G1 GLU 28 HB3 0.00 -0.08 -0.00 -0.04 1.99 1.87 1s72G1 GLU 28 HG2 0.00 -0.06 0.06 -0.04 2.34 2.31 1s72G1 GLU 28 HG3 -0.00 0.01 0.04 -0.04 2.34 2.36 1s72G1 SER 29 H 0.00 0.29 -0.20 -0.55 8.46 8.01 1s72G1 SER 29 HA 0.00 0.17 0.65 -0.75 4.49 4.56 1s72G1 SER 29 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 1s72G1 SER 29 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 1s72G1 ARG 63 HA 0.05 0.01 0.21 -0.75 4.34 3.86 1s72G1 ARG 63 HB2 0.07 -0.08 -0.01 -0.04 1.90 1.83 1s72G1 ARG 63 HB3 0.05 -0.10 0.06 -0.04 1.80 1.77 1s72G1 ARG 63 HG2 0.09 0.04 0.05 -0.04 1.67 1.82 1s72G1 ARG 63 HG3 0.17 0.04 0.04 -0.04 1.67 1.87 1s72G1 ARG 63 HD2 0.15 -0.02 0.00 -0.04 3.22 3.31 1s72G1 ARG 63 HD3 0.11 0.00 0.02 -0.04 3.22 3.31 1s72G1 ASN 64 H 0.03 0.16 0.13 -0.55 8.53 8.29 1s72G1 ASN 64 HA 0.01 0.15 0.49 -0.75 4.76 4.66 1s72G1 ASN 64 HB2 0.01 -0.03 0.14 -0.04 2.88 2.96 1s72G1 ASN 64 HB3 0.01 0.05 0.04 -0.04 2.79 2.86 1s72G1 ASN 64 HD21 0.01 0.04 0.02 -0.04 7.03 7.06 1s72G1 ASN 64 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1s72G1 THR 65 H 0.01 0.12 -0.02 -0.55 8.28 7.84 1s72G1 THR 65 HA -0.00 0.10 0.37 -0.75 4.39 4.11 1s72G1 THR 65 HB -0.02 0.08 -0.01 -0.04 4.32 4.33 1s72G1 THR 65 HG23 0.00 0.01 0.04 -0.04 1.22 1.23 1s72G1 LEU 66 H 0.01 0.12 -0.50 -0.55 8.37 7.45 1s72G1 LEU 66 HA -0.04 0.09 0.47 -0.75 4.35 4.12 1s72G1 LEU 66 HB2 0.02 0.26 0.02 -0.04 1.64 1.90 1s72G1 LEU 66 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.54 1s72G1 LEU 66 HG -0.00 -0.10 -0.03 -0.04 1.64 1.47 1s72G1 LEU 66 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1s72G1 LEU 66 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 1s72G1 LEU 67 H 0.01 0.31 -0.22 -0.55 8.37 7.92 1s72G1 LEU 67 HA 0.00 0.07 0.51 -0.75 4.35 4.18 1s72G1 LEU 67 HB2 0.01 0.05 0.21 -0.04 1.64 1.86 1s72G1 LEU 67 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 1s72G1 LEU 67 HG 0.02 0.48 0.15 -0.04 1.64 2.25 1s72G1 LEU 67 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.87 1s72G1 LEU 67 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 1s72G1 GLU 68 H -0.00 0.74 0.08 -0.55 8.60 8.87 1s72G1 GLU 68 HA -0.00 0.03 0.34 -0.75 4.29 3.91 1s72G1 GLU 68 HB2 -0.01 0.06 0.05 -0.04 2.09 2.15 1s72G1 GLU 68 HB3 -0.00 -0.01 0.03 -0.04 1.99 1.97 1s72G1 GLU 68 HG2 0.00 -0.01 0.01 -0.04 2.34 2.30 1s72G1 GLU 68 HG3 0.00 0.24 0.04 -0.04 2.34 2.58 1s72G1 ARG 69 H -0.01 0.18 -0.73 -0.55 8.46 7.34 1s72G1 ARG 69 HA -0.02 0.02 0.37 -0.75 4.34 3.96 1s72G1 ARG 69 HB2 -0.03 0.20 0.20 -0.04 1.90 2.23 1s72G1 ARG 69 HB3 -0.03 0.18 0.17 -0.04 1.80 2.08 1s72G1 ARG 69 HG2 -0.05 -0.06 -0.01 -0.04 1.67 1.51 1s72G1 ARG 69 HG3 -0.03 0.02 -0.15 -0.04 1.67 1.47 1s72G1 ARG 69 HD2 -0.03 0.02 0.02 -0.04 3.22 3.18 1s72G1 ARG 69 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1s72G1 ALA 70 H -0.01 0.45 -0.08 -0.55 8.40 8.22 1s72G1 ALA 70 HA -0.01 0.02 0.37 -0.75 4.34 3.97 1s72G1 ALA 70 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1s72G1 LEU 71 H -0.00 0.60 -0.20 -0.55 8.37 8.22 1s72G1 LEU 71 HA -0.00 0.02 0.36 -0.75 4.35 3.97 1s72G1 LEU 71 HB2 -0.00 0.08 0.08 -0.04 1.64 1.76 1s72G1 LEU 71 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.56 1s72G1 LEU 71 HG -0.00 0.27 -0.06 -0.04 1.64 1.81 1s72G1 LEU 71 HD13 0.00 -0.04 -0.06 -0.04 0.93 0.80 1s72G1 LEU 71 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 1s72G1 ASP 72 H -0.01 0.44 -0.33 -0.55 8.40 7.96 1s72G1 ASP 72 HA -0.01 -0.05 0.35 -0.75 4.63 4.17 1s72G1 ASP 72 HB2 -0.01 0.22 0.19 -0.04 2.71 3.07 1s72G1 ASP 72 HB3 -0.01 -0.11 0.09 -0.04 2.70 2.63 1s72G1 ASP 73 H -0.01 0.43 -1.04 -0.55 8.40 7.24 1s72G1 ASP 73 HA -0.01 0.08 0.65 -0.75 4.63 4.60 1s72G1 ASP 73 HB2 -0.01 0.15 0.14 -0.04 2.71 2.96 1s72G1 ASP 73 HB3 -0.01 -0.11 0.06 -0.04 2.70 2.60