============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 9 1.000 -0.666 -6.087 0.901 -99.200 -91.000 TRP 13 1.040 2.056 -0.446 -5.637 -99.200 -91.000 TRP6 13 1.020 3.634 -2.184 -5.407 -99.200 -91.000 TRP 16 1.040 7.913 0.166 -4.330 -99.200 -91.000 TRP6 16 1.020 7.817 -1.664 -5.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2flyA1 ALA 1 HA -0.03 -0.04 0.24 -0.75 4.34 3.76 2flyA1 ALA 1 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 2flyA1 ARG 2 H -0.04 0.18 0.08 -0.55 8.46 8.12 2flyA1 ARG 2 HA -0.07 0.21 0.91 -0.75 4.34 4.64 2flyA1 ARG 2 HB2 -0.07 0.03 0.09 -0.04 1.90 1.92 2flyA1 ARG 2 HB3 -0.11 -0.02 0.22 -0.04 1.80 1.85 2flyA1 ARG 2 HG2 -0.07 0.15 -0.16 -0.04 1.67 1.55 2flyA1 ARG 2 HG3 -0.06 0.03 -0.11 -0.04 1.67 1.50 2flyA1 ARG 2 HD2 -0.08 0.04 -0.01 -0.04 3.22 3.12 2flyA1 ARG 2 HD3 -0.11 -0.02 0.03 -0.04 3.22 3.08 2flyA1 LEU 3 H -0.04 0.16 -0.08 -0.55 8.37 7.86 2flyA1 LEU 3 HA -0.04 0.23 0.74 -0.75 4.35 4.52 2flyA1 LEU 3 HB2 -0.02 0.02 0.08 -0.04 1.64 1.67 2flyA1 LEU 3 HB3 -0.02 0.02 0.07 -0.04 1.64 1.67 2flyA1 LEU 3 HG -0.02 0.02 0.05 -0.04 1.64 1.65 2flyA1 LEU 3 HD13 -0.01 0.02 -0.00 -0.04 0.93 0.89 2flyA1 LEU 3 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 2flyA1 ASP 4 H -0.02 0.13 0.03 -0.55 8.40 7.99 2flyA1 ASP 4 HA 0.00 0.13 0.38 -0.75 4.63 4.39 2flyA1 ASP 4 HB2 -0.00 0.03 0.03 -0.04 2.71 2.73 2flyA1 ASP 4 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 2flyA1 VAL 5 H -0.04 0.05 -0.38 -0.55 8.24 7.33 2flyA1 VAL 5 HA 0.06 0.15 0.55 -0.75 4.13 4.14 2flyA1 VAL 5 HB -0.16 0.02 0.02 -0.04 2.12 1.96 2flyA1 VAL 5 HG13 -0.25 0.02 -0.06 -0.04 0.97 0.64 2flyA1 VAL 5 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 2flyA1 ALA 6 H -0.10 0.15 -0.33 -0.55 8.40 7.57 2flyA1 ALA 6 HA -0.22 0.05 0.40 -0.75 4.34 3.82 2flyA1 ALA 6 HB3 -0.10 0.02 0.21 -0.04 1.41 1.50 2flyA1 SER 7 H -0.01 0.46 -0.42 -0.55 8.46 7.94 2flyA1 SER 7 HA 0.02 0.09 0.58 -0.75 4.49 4.43 2flyA1 SER 7 HB2 0.02 -0.03 0.01 -0.04 3.95 3.91 2flyA1 SER 7 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 2flyA1 GLU 8 H 0.07 0.33 -0.19 -0.55 8.60 8.26 2flyA1 GLU 8 HA 0.06 0.04 0.47 -0.75 4.29 4.10 2flyA1 GLU 8 HB2 0.07 0.10 0.21 -0.04 2.09 2.43 2flyA1 GLU 8 HB3 0.19 0.05 0.22 -0.04 1.99 2.41 2flyA1 GLU 8 HG2 0.03 -0.04 -0.12 -0.04 2.34 2.17 2flyA1 GLU 8 HG3 0.03 -0.01 0.07 -0.04 2.34 2.39 2flyA1 PHE 9 H 0.31 0.57 -0.25 -0.55 8.34 8.42 2flyA1 PHE 9 HA -0.06 0.03 0.43 -0.75 4.62 4.27 2flyA1 PHE 9 HB2 -0.10 0.13 0.11 -0.04 3.15 3.24 2flyA1 PHE 9 HB3 -0.20 -0.02 -0.02 -0.04 3.06 2.79 2flyA1 PHE 9 HD2 -0.16 0.03 0.02 -0.04 7.28 7.13 2flyA1 PHE 9 HE2 -0.10 -0.01 -0.02 -0.04 7.38 7.21 2flyA1 PHE 9 HZ -0.07 -0.00 -0.02 -0.04 7.32 7.19 2flyA1 ARG 10 H 0.11 0.28 -0.52 -0.55 8.46 7.78 2flyA1 ARG 10 HA 0.11 0.05 0.47 -0.75 4.34 4.22 2flyA1 ARG 10 HB2 0.05 0.13 0.22 -0.04 1.90 2.26 2flyA1 ARG 10 HB3 0.06 0.05 0.04 -0.04 1.80 1.90 2flyA1 ARG 10 HG2 0.10 -0.05 0.10 -0.04 1.67 1.78 2flyA1 ARG 10 HG3 0.04 0.02 0.06 -0.04 1.67 1.75 2flyA1 ARG 10 HD2 0.05 0.01 -0.03 -0.04 3.22 3.22 2flyA1 ARG 10 HD3 0.06 -0.02 0.01 -0.04 3.22 3.24 2flyA1 LYS 11 H 0.07 0.35 -0.25 -0.55 8.42 8.03 2flyA1 LYS 11 HA 0.06 0.06 0.49 -0.75 4.32 4.17 2flyA1 LYS 11 HB2 0.04 0.16 0.22 -0.04 1.87 2.24 2flyA1 LYS 11 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.76 2flyA1 LYS 11 HG2 0.03 -0.01 0.04 -0.04 1.46 1.47 2flyA1 LYS 11 HG3 0.04 -0.02 0.03 -0.04 1.46 1.47 2flyA1 LYS 11 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 2flyA1 LYS 11 HD3 0.04 0.02 0.04 -0.04 1.68 1.73 2flyA1 LYS 11 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2flyA1 LYS 11 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2flyA1 LYS 12 H 0.02 0.37 -0.18 -0.55 8.42 8.08 2flyA1 LYS 12 HA -0.01 0.07 0.48 -0.75 4.32 4.10 2flyA1 LYS 12 HB2 -0.13 0.10 0.13 -0.04 1.87 1.94 2flyA1 LYS 12 HB3 -0.11 -0.02 0.05 -0.04 1.79 1.66 2flyA1 LYS 12 HG2 -0.07 -0.02 0.03 -0.04 1.46 1.36 2flyA1 LYS 12 HG3 -0.08 0.16 0.08 -0.04 1.46 1.58 2flyA1 LYS 12 HD2 -0.43 -0.01 -0.01 -0.04 1.69 1.20 2flyA1 LYS 12 HD3 -0.20 -0.01 0.00 -0.04 1.68 1.43 2flyA1 LYS 12 HE2 -0.10 0.01 -0.05 -0.04 2.99 2.81 2flyA1 LYS 12 HE3 -0.18 -0.02 -0.03 -0.04 2.99 2.73 2flyA1 TRP 13 H 0.20 0.34 -0.33 -0.55 7.97 7.63 2flyA1 TRP 13 HA -0.31 0.07 0.56 -0.75 4.62 4.19 2flyA1 TRP 13 HB2 -0.10 0.23 0.17 -0.04 3.23 3.49 2flyA1 TRP 13 HB3 -0.03 0.04 0.02 -0.04 3.23 3.22 2flyA1 TRP 13 HD1 0.02 0.01 -0.03 -0.04 7.22 7.18 2flyA1 TRP 13 HE1 0.06 -0.00 -0.01 -0.04 10.20 10.21 2flyA1 TRP 13 HE3 -0.64 -0.00 -0.12 -0.04 7.59 6.78 2flyA1 TRP 13 HZ2 0.07 -0.00 -0.00 -0.04 7.44 7.46 2flyA1 TRP 13 HZ3 -1.09 -0.00 -0.02 -0.04 7.13 5.98 2flyA1 TRP 13 HH2 -0.46 -0.00 -0.01 -0.04 7.19 6.68 2flyA1 ASN 14 H 0.15 0.42 -0.22 -0.55 8.53 8.34 2flyA1 ASN 14 HA 0.08 0.02 0.41 -0.75 4.76 4.52 2flyA1 ASN 14 HB2 0.08 0.16 0.26 -0.04 2.88 3.34 2flyA1 ASN 14 HB3 0.05 -0.00 -0.01 -0.04 2.79 2.78 2flyA1 ASN 14 HD21 0.11 0.19 0.08 -0.04 7.03 7.37 2flyA1 ASN 14 HD22 0.07 -0.05 0.02 -0.04 7.74 7.74 2flyA1 LYS 15 H 0.05 0.32 -0.43 -0.55 8.42 7.82 2flyA1 LYS 15 HA 0.05 0.05 0.40 -0.75 4.32 4.06 2flyA1 LYS 15 HB2 0.11 0.16 0.05 -0.04 1.87 2.14 2flyA1 LYS 15 HB3 0.09 -0.02 0.04 -0.04 1.79 1.85 2flyA1 LYS 15 HG2 0.04 -0.05 0.03 -0.04 1.46 1.45 2flyA1 LYS 15 HG3 0.04 0.13 0.11 -0.04 1.46 1.69 2flyA1 LYS 15 HD2 0.05 -0.01 0.02 -0.04 1.69 1.70 2flyA1 LYS 15 HD3 0.03 -0.02 0.01 -0.04 1.68 1.65 2flyA1 LYS 15 HE2 0.02 0.03 0.02 -0.04 2.99 3.03 2flyA1 LYS 15 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 2flyA1 TRP 16 H 0.09 0.32 -0.42 -0.55 7.97 7.42 2flyA1 TRP 16 HA -0.22 0.05 0.47 -0.75 4.62 4.17 2flyA1 TRP 16 HB2 -0.76 0.22 0.23 -0.04 3.23 2.88 2flyA1 TRP 16 HB3 -0.62 -0.03 0.00 -0.04 3.23 2.54 2flyA1 TRP 16 HD1 -0.19 -0.04 -0.12 -0.04 7.22 6.83 2flyA1 TRP 16 HE1 -0.11 -0.02 -0.01 -0.04 10.20 10.02 2flyA1 TRP 16 HE3 -1.04 0.01 0.00 -0.04 7.59 6.52 2flyA1 TRP 16 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.35 2flyA1 TRP 16 HZ3 -0.06 -0.01 -0.00 -0.04 7.13 7.01 2flyA1 TRP 16 HH2 0.07 -0.02 -0.00 -0.04 7.19 7.19 2flyA1 ALA 17 H 0.01 0.34 -0.19 -0.55 8.40 8.02 2flyA1 ALA 17 HA -0.03 0.08 0.53 -0.75 4.34 4.17 2flyA1 ALA 17 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2flyA1 LEU 18 H 0.02 0.43 -0.10 -0.55 8.37 8.17 2flyA1 LEU 18 HA -0.00 0.10 0.52 -0.75 4.35 4.21 2flyA1 LEU 18 HB2 0.01 -0.05 0.09 -0.04 1.64 1.64 2flyA1 LEU 18 HB3 0.02 0.02 0.09 -0.04 1.64 1.72 2flyA1 LEU 18 HG 0.02 0.18 0.14 -0.04 1.64 1.95 2flyA1 LEU 18 HD13 0.00 -0.01 -0.27 -0.04 0.93 0.61 2flyA1 LEU 18 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 2flyA1 SER 19 H -0.02 0.21 -0.43 -0.55 8.46 7.67 2flyA1 SER 19 HA -0.04 0.07 0.66 -0.75 4.49 4.42 2flyA1 SER 19 HB2 -0.07 0.13 0.19 -0.04 3.95 4.16 2flyA1 SER 19 HB3 -0.12 -0.09 0.01 -0.04 3.93 3.69 2flyA1 ARG 20 H -0.09 0.28 -0.34 -0.55 8.46 7.76 2flyA1 ARG 20 HA -0.13 0.08 0.43 -0.75 4.34 3.96 2flyA1 ARG 20 HB2 -0.20 0.02 0.10 -0.04 1.90 1.78 2flyA1 ARG 20 HB3 -0.09 0.04 0.17 -0.04 1.80 1.88 2flyA1 ARG 20 HG2 -0.09 -0.01 0.06 -0.04 1.67 1.59 2flyA1 ARG 20 HG3 -0.14 -0.05 0.03 -0.04 1.67 1.47 2flyA1 ARG 20 HD2 -0.05 -0.06 0.02 -0.04 3.22 3.09 2flyA1 ARG 20 HD3 -0.06 0.01 0.03 -0.04 3.22 3.17