============================================================================= 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 44.008 70.406 177.133 -99.200 -91.000 TRP6 4 1.020 43.519 72.081 178.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8rI1 ILE 12 HA -0.07 -0.01 0.09 -0.75 4.18 3.44 1n8rI1 ILE 12 HB -0.02 -0.04 -0.03 -0.04 1.89 1.76 1n8rI1 ILE 12 HG12 -0.03 0.02 0.02 -0.04 1.49 1.46 1n8rI1 ILE 12 HG13 -0.02 -0.00 0.02 -0.04 1.21 1.16 1n8rI1 ILE 12 HG23 -0.03 -0.01 0.04 -0.04 0.93 0.89 1n8rI1 ILE 12 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.82 1n8rI1 PRO 13 HA 0.01 -0.01 0.42 -0.51 4.44 4.35 1n8rI1 PRO 13 HB2 -0.49 -0.11 0.06 -0.04 2.28 1.70 1n8rI1 PRO 13 HB3 0.08 -0.01 0.11 -0.04 2.02 2.16 1n8rI1 PRO 13 HG2 -0.02 0.02 0.08 -0.04 2.03 2.06 1n8rI1 PRO 13 HG3 0.04 0.05 0.10 -0.04 2.03 2.18 1n8rI1 PRO 13 HD2 -0.15 0.01 0.12 -0.04 3.68 3.62 1n8rI1 PRO 13 HD3 -0.05 0.33 0.16 -0.04 3.65 4.06 1n8rI1 GLU 14 H 0.04 0.13 0.24 -0.55 8.60 8.46 1n8rI1 GLU 14 HA -0.06 0.20 0.60 -0.75 4.29 4.27 1n8rI1 GLU 14 HB2 0.08 -0.04 0.19 -0.04 2.09 2.28 1n8rI1 GLU 14 HB3 0.04 0.00 0.04 -0.04 1.99 2.03 1n8rI1 GLU 14 HG2 -0.00 0.05 0.07 -0.04 2.34 2.42 1n8rI1 GLU 14 HG3 0.01 0.06 0.12 -0.04 2.34 2.49 1n8rI1 TRP 15 H 0.27 0.14 0.02 -0.55 7.97 7.86 1n8rI1 TRP 15 HA 0.00 0.07 0.37 -0.75 4.62 4.31 1n8rI1 TRP 15 HB2 0.00 0.05 0.08 -0.04 3.23 3.32 1n8rI1 TRP 15 HB3 0.00 0.02 0.12 -0.04 3.23 3.33 1n8rI1 TRP 15 HD1 0.00 -0.04 0.05 -0.04 7.22 7.19 1n8rI1 TRP 15 HE1 0.00 0.04 0.00 -0.04 10.20 10.20 1n8rI1 TRP 15 HE3 0.00 -0.02 -0.18 -0.04 7.59 7.34 1n8rI1 TRP 15 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 1n8rI1 TRP 15 HZ3 0.00 0.04 -0.04 -0.04 7.13 7.08 1n8rI1 TRP 15 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 1n8rI1 LYS 16 H -0.96 0.13 -0.67 -0.55 8.42 6.37 1n8rI1 LYS 16 HA -0.81 0.07 0.49 -0.75 4.32 3.32 1n8rI1 LYS 16 HB2 -0.64 0.25 -0.01 -0.04 1.87 1.43 1n8rI1 LYS 16 HB3 -0.51 0.02 -0.05 -0.04 1.79 1.21 1n8rI1 LYS 16 HG2 -1.67 -0.01 -0.02 -0.04 1.46 -0.28 1n8rI1 LYS 16 HG3 -2.25 -0.09 -0.05 -0.04 1.46 -0.97 1n8rI1 LYS 16 HD2 -0.38 0.07 0.00 -0.04 1.69 1.35 1n8rI1 LYS 16 HD3 -0.36 0.01 -0.03 -0.04 1.68 1.26 1n8rI1 LYS 16 HE2 -0.11 -0.03 -0.02 -0.04 2.99 2.79 1n8rI1 LYS 16 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.95 1n8rI1 GLN 17 H -0.23 0.32 -0.11 -0.55 8.47 7.91 1n8rI1 GLN 17 HA -0.11 0.07 0.46 -0.75 4.36 4.03 1n8rI1 GLN 17 HB2 -0.07 0.07 0.23 -0.04 2.15 2.33 1n8rI1 GLN 17 HB3 -0.05 -0.03 -0.00 -0.04 2.02 1.89 1n8rI1 GLN 17 HG2 -0.08 -0.02 -0.00 -0.04 2.40 2.26 1n8rI1 GLN 17 HG3 -0.13 0.13 -0.02 -0.04 2.39 2.33 1n8rI1 GLN 17 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.88 1n8rI1 GLN 17 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 1n8rI1 GLU 18 H -0.04 0.54 -0.05 -0.55 8.60 8.51 1n8rI1 GLU 18 HA -0.00 0.06 0.41 -0.75 4.29 4.01 1n8rI1 GLU 18 HB2 0.07 0.07 0.11 -0.04 2.09 2.30 1n8rI1 GLU 18 HB3 0.04 -0.02 0.01 -0.04 1.99 1.98 1n8rI1 GLU 18 HG2 0.02 0.00 0.01 -0.04 2.34 2.34 1n8rI1 GLU 18 HG3 0.03 0.10 -0.00 -0.04 2.34 2.42 1n8rI1 GLU 19 H -0.00 0.44 -0.24 -0.55 8.60 8.26 1n8rI1 GLU 19 HA 0.05 -0.01 0.42 -0.75 4.29 4.00 1n8rI1 GLU 19 HB2 0.14 0.08 0.17 -0.04 2.09 2.43 1n8rI1 GLU 19 HB3 -0.04 0.09 0.17 -0.04 1.99 2.17 1n8rI1 GLU 19 HG2 0.09 0.02 -0.01 -0.04 2.34 2.40 1n8rI1 GLU 19 HG3 0.03 -0.01 -0.19 -0.04 2.34 2.12 1n8rI1 VAL 20 H -0.07 0.53 -0.19 -0.55 8.24 7.96 1n8rI1 VAL 20 HA -0.03 0.03 0.33 -0.75 4.13 3.70 1n8rI1 VAL 20 HB -0.06 0.16 0.11 -0.04 2.12 2.29 1n8rI1 VAL 20 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 1n8rI1 VAL 20 HG23 -0.09 0.08 0.10 -0.04 0.95 1.01 1n8rI1 ASP 21 H -0.02 0.27 -0.72 -0.55 8.40 7.39 1n8rI1 ASP 21 HA -0.01 0.06 0.56 -0.75 4.63 4.48 1n8rI1 ASP 21 HB2 -0.00 0.18 0.27 -0.04 2.71 3.12 1n8rI1 ASP 21 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.61 1n8rI1 ALA 22 H 0.01 0.66 0.23 -0.55 8.40 8.76 1n8rI1 ALA 22 HA 0.01 -0.03 0.40 -0.75 4.34 3.97 1n8rI1 ALA 22 HB3 0.03 -0.00 0.13 -0.04 1.41 1.53 1n8rI1 ILE 23 H 0.01 0.85 -0.27 -0.55 8.25 8.29 1n8rI1 ILE 23 HA 0.01 -0.03 0.38 -0.75 4.18 3.79 1n8rI1 ILE 23 HB -0.00 0.13 0.02 -0.04 1.89 2.00 1n8rI1 ILE 23 HG12 0.02 -0.07 -0.00 -0.04 1.49 1.39 1n8rI1 ILE 23 HG13 0.02 0.20 -0.08 -0.04 1.21 1.31 1n8rI1 ILE 23 HG23 0.00 -0.02 -0.53 -0.04 0.93 0.35 1n8rI1 ILE 23 HD13 0.01 -0.00 -0.25 -0.04 0.88 0.60 1n8rI1 VAL 24 H -0.00 0.49 -0.13 -0.55 8.24 8.05 1n8rI1 VAL 24 HA -0.00 0.02 0.44 -0.75 4.13 3.84 1n8rI1 VAL 24 HB -0.00 0.08 0.24 -0.04 2.12 2.40 1n8rI1 VAL 24 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.87 1n8rI1 VAL 24 HG23 -0.01 0.07 0.15 -0.04 0.95 1.11 1n8rI1 GLU 25 H 0.00 0.59 -0.25 -0.55 8.60 8.40 1n8rI1 GLU 25 HA 0.00 0.03 0.45 -0.75 4.29 4.02 1n8rI1 GLU 25 HB2 0.01 0.09 0.17 -0.04 2.09 2.31 1n8rI1 GLU 25 HB3 0.01 -0.03 0.02 -0.04 1.99 1.94 1n8rI1 GLU 25 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 1n8rI1 GLU 25 HG3 0.00 0.01 -0.02 -0.04 2.34 2.29 1n8rI1 MET 26 H 0.01 0.58 0.06 -0.55 8.47 8.57 1n8rI1 MET 26 HA 0.01 -0.04 0.46 -0.75 4.52 4.19 1n8rI1 MET 26 HB2 0.01 0.11 0.19 -0.04 2.15 2.42 1n8rI1 MET 26 HB3 0.01 -0.04 0.08 -0.04 2.03 2.04 1n8rI1 MET 26 HG2 0.01 -0.05 0.06 -0.04 2.63 2.60 1n8rI1 MET 26 HG3 0.01 0.10 0.12 -0.04 2.56 2.75 1n8rI1 MET 26 HE3 0.02 -0.01 -0.04 -0.04 2.10 2.03 1n8rI1 ILE 27 H 0.00 0.38 -0.45 -0.55 8.25 7.64 1n8rI1 ILE 27 HA 0.00 -0.00 0.47 -0.75 4.18 3.89 1n8rI1 ILE 27 HB 0.00 0.09 0.12 -0.04 1.89 2.06 1n8rI1 ILE 27 HG12 0.00 -0.09 0.01 -0.04 1.49 1.37 1n8rI1 ILE 27 HG13 0.00 0.40 0.02 -0.04 1.21 1.59 1n8rI1 ILE 27 HG23 -0.00 -0.01 -0.06 -0.04 0.93 0.81 1n8rI1 ILE 27 HD13 -0.00 -0.04 -0.19 -0.04 0.88 0.61 1n8rI1 GLU 28 H 0.00 0.30 -0.38 -0.55 8.60 7.98 1n8rI1 GLU 28 HA 0.00 0.04 0.53 -0.75 4.29 4.11 1n8rI1 GLU 28 HB2 0.00 0.15 0.29 -0.04 2.09 2.48 1n8rI1 GLU 28 HB3 0.00 -0.10 -0.01 -0.04 1.99 1.84 1n8rI1 GLU 28 HG2 -0.00 -0.05 0.07 -0.04 2.34 2.32 1n8rI1 GLU 28 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1n8rI1 SER 29 H 0.00 0.31 -0.14 -0.55 8.46 8.09 1n8rI1 SER 29 HA 0.00 0.16 0.64 -0.75 4.49 4.53 1n8rI1 SER 29 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 1n8rI1 SER 29 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.86 1n8rI1 ARG 63 HA 0.05 0.01 0.21 -0.75 4.34 3.86 1n8rI1 ARG 63 HB2 0.05 -0.10 -0.01 -0.04 1.90 1.80 1n8rI1 ARG 63 HB3 0.05 -0.08 0.06 -0.04 1.80 1.79 1n8rI1 ARG 63 HG2 0.10 0.04 0.05 -0.04 1.67 1.82 1n8rI1 ARG 63 HG3 0.17 0.04 0.04 -0.04 1.67 1.88 1n8rI1 ARG 63 HD2 0.14 -0.01 -0.00 -0.04 3.22 3.31 1n8rI1 ARG 63 HD3 0.10 -0.00 0.02 -0.04 3.22 3.30 1n8rI1 ASN 64 H 0.03 0.17 0.12 -0.55 8.53 8.30 1n8rI1 ASN 64 HA 0.01 0.12 0.45 -0.75 4.76 4.60 1n8rI1 ASN 64 HB2 0.01 -0.02 0.14 -0.04 2.88 2.97 1n8rI1 ASN 64 HB3 0.01 0.05 0.06 -0.04 2.79 2.87 1n8rI1 ASN 64 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 1n8rI1 ASN 64 HD22 0.01 0.02 0.03 -0.04 7.74 7.76 1n8rI1 THR 65 H 0.01 0.11 -0.07 -0.55 8.28 7.78 1n8rI1 THR 65 HA -0.01 0.09 0.34 -0.75 4.39 4.06 1n8rI1 THR 65 HB -0.02 0.07 -0.02 -0.04 4.32 4.31 1n8rI1 THR 65 HG23 0.00 0.01 0.04 -0.04 1.22 1.22 1n8rI1 LEU 66 H 0.00 0.14 -0.52 -0.55 8.37 7.44 1n8rI1 LEU 66 HA -0.04 0.09 0.47 -0.75 4.35 4.11 1n8rI1 LEU 66 HB2 0.01 0.28 0.05 -0.04 1.64 1.95 1n8rI1 LEU 66 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.54 1n8rI1 LEU 66 HG -0.02 -0.09 -0.02 -0.04 1.64 1.47 1n8rI1 LEU 66 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 1n8rI1 LEU 66 HD23 -0.14 0.00 -0.07 -0.04 0.89 0.64 1n8rI1 LEU 67 H 0.00 0.36 -0.15 -0.55 8.37 8.04 1n8rI1 LEU 67 HA 0.00 0.08 0.54 -0.75 4.35 4.22 1n8rI1 LEU 67 HB2 0.01 0.02 0.19 -0.04 1.64 1.82 1n8rI1 LEU 67 HB3 0.01 -0.00 0.06 -0.04 1.64 1.66 1n8rI1 LEU 67 HG 0.02 0.38 0.07 -0.04 1.64 2.07 1n8rI1 LEU 67 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1n8rI1 LEU 67 HD23 0.02 -0.01 0.01 -0.04 0.89 0.86 1n8rI1 GLU 68 H -0.00 0.70 0.10 -0.55 8.60 8.85 1n8rI1 GLU 68 HA -0.00 0.02 0.33 -0.75 4.29 3.88 1n8rI1 GLU 68 HB2 -0.01 0.08 0.05 -0.04 2.09 2.17 1n8rI1 GLU 68 HB3 -0.01 -0.01 0.04 -0.04 1.99 1.97 1n8rI1 GLU 68 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.30 1n8rI1 GLU 68 HG3 0.00 0.30 0.07 -0.04 2.34 2.66 1n8rI1 ARG 69 H -0.01 0.15 -0.83 -0.55 8.46 7.21 1n8rI1 ARG 69 HA -0.02 0.02 0.37 -0.75 4.34 3.95 1n8rI1 ARG 69 HB2 -0.03 0.20 0.18 -0.04 1.90 2.21 1n8rI1 ARG 69 HB3 -0.03 0.19 0.17 -0.04 1.80 2.09 1n8rI1 ARG 69 HG2 -0.05 -0.06 -0.01 -0.04 1.67 1.51 1n8rI1 ARG 69 HG3 -0.03 0.02 -0.16 -0.04 1.67 1.45 1n8rI1 ARG 69 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.16 1n8rI1 ARG 69 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 1n8rI1 ALA 70 H -0.02 0.47 -0.01 -0.55 8.40 8.30 1n8rI1 ALA 70 HA -0.01 0.01 0.35 -0.75 4.34 3.93 1n8rI1 ALA 70 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1n8rI1 LEU 71 H -0.01 0.73 -0.20 -0.55 8.37 8.35 1n8rI1 LEU 71 HA -0.00 0.00 0.35 -0.75 4.35 3.95 1n8rI1 LEU 71 HB2 -0.00 0.13 0.10 -0.04 1.64 1.82 1n8rI1 LEU 71 HB3 -0.00 -0.05 0.00 -0.04 1.64 1.55 1n8rI1 LEU 71 HG -0.00 0.28 -0.11 -0.04 1.64 1.76 1n8rI1 LEU 71 HD13 -0.00 -0.04 -0.07 -0.04 0.93 0.78 1n8rI1 LEU 71 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1n8rI1 ASP 72 H -0.01 0.47 -0.26 -0.55 8.40 8.05 1n8rI1 ASP 72 HA -0.01 -0.06 0.28 -0.75 4.63 4.09 1n8rI1 ASP 72 HB2 -0.01 0.19 0.21 -0.04 2.71 3.05 1n8rI1 ASP 72 HB3 -0.01 -0.11 0.14 -0.04 2.70 2.67 1n8rI1 ASP 73 H -0.01 0.60 -1.06 -0.55 8.40 7.39 1n8rI1 ASP 73 HA -0.01 0.11 0.79 -0.75 4.63 4.77 1n8rI1 ASP 73 HB2 -0.01 0.14 0.13 -0.04 2.71 2.92 1n8rI1 ASP 73 HB3 -0.01 -0.11 0.06 -0.04 2.70 2.59