============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 9 1.040 2.625 69.408 54.422 -99.200 -91.000 TRP6 9 1.020 2.363 67.201 55.231 -99.200 -91.000 HIS 18 0.900 13.450 70.649 67.160 -99.200 -91.000 PHE 20 1.000 2.921 69.419 71.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3c4mC1 LEU 15 HA 0.00 0.05 0.20 -0.75 4.35 3.85 3c4mC1 LEU 15 HB2 -0.00 -0.16 0.18 -0.04 1.64 1.62 3c4mC1 LEU 15 HB3 -0.00 0.06 0.04 -0.04 1.64 1.70 3c4mC1 LEU 15 HG 0.00 0.01 0.06 -0.04 1.64 1.67 3c4mC1 LEU 15 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 3c4mC1 LEU 15 HD23 0.00 0.02 0.03 -0.04 0.89 0.89 3c4mC1 ASN 16 H -0.00 0.17 0.12 -0.55 8.53 8.27 3c4mC1 ASN 16 HA -0.01 0.09 0.49 -0.75 4.76 4.57 3c4mC1 ASN 16 HB2 -0.01 -0.01 0.17 -0.04 2.88 2.99 3c4mC1 ASN 16 HB3 -0.02 0.03 0.00 -0.04 2.79 2.77 3c4mC1 ASN 16 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 3c4mC1 ASN 16 HD22 -0.02 0.01 0.04 -0.04 7.74 7.74 3c4mC1 SER 17 H 0.00 0.16 -0.06 -0.55 8.46 8.01 3c4mC1 SER 17 HA 0.02 0.06 0.36 -0.75 4.49 4.17 3c4mC1 SER 17 HB2 0.01 0.02 0.10 -0.04 3.95 4.03 3c4mC1 SER 17 HB3 0.01 0.04 0.04 -0.04 3.93 3.99 3c4mC1 MET 18 H 0.02 0.22 -0.28 -0.55 8.47 7.88 3c4mC1 MET 18 HA 0.03 0.03 0.42 -0.75 4.52 4.25 3c4mC1 MET 18 HB2 0.02 0.15 0.11 -0.04 2.15 2.39 3c4mC1 MET 18 HB3 0.02 0.01 -0.02 -0.04 2.03 2.00 3c4mC1 MET 18 HG2 0.02 -0.02 0.03 -0.04 2.63 2.62 3c4mC1 MET 18 HG3 0.01 -0.01 0.02 -0.04 2.56 2.55 3c4mC1 MET 18 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 3c4mC1 GLU 19 H 0.02 0.50 -0.11 -0.55 8.60 8.47 3c4mC1 GLU 19 HA 0.05 0.02 0.40 -0.75 4.29 4.00 3c4mC1 GLU 19 HB2 0.01 0.20 0.19 -0.04 2.09 2.45 3c4mC1 GLU 19 HB3 0.00 0.03 0.07 -0.04 1.99 2.05 3c4mC1 GLU 19 HG2 0.03 -0.02 0.02 -0.04 2.34 2.32 3c4mC1 GLU 19 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 3c4mC1 ARG 20 H 0.03 0.62 -0.09 -0.55 8.46 8.47 3c4mC1 ARG 20 HA 0.09 0.02 0.44 -0.75 4.34 4.14 3c4mC1 ARG 20 HB2 -0.01 0.10 0.11 -0.04 1.90 2.06 3c4mC1 ARG 20 HB3 0.05 0.03 0.11 -0.04 1.80 1.95 3c4mC1 ARG 20 HG2 0.10 -0.03 -0.05 -0.04 1.67 1.66 3c4mC1 ARG 20 HG3 -0.11 -0.01 0.03 -0.04 1.67 1.54 3c4mC1 ARG 20 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 3c4mC1 ARG 20 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 3c4mC1 VAL 21 H 0.08 0.70 0.01 -0.55 8.24 8.48 3c4mC1 VAL 21 HA 0.12 0.01 0.52 -0.75 4.13 4.03 3c4mC1 VAL 21 HB 0.05 0.09 0.16 -0.04 2.12 2.38 3c4mC1 VAL 21 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.87 3c4mC1 VAL 21 HG23 0.05 0.02 0.06 -0.04 0.95 1.03 3c4mC1 GLU 22 H 0.09 0.65 -0.07 -0.55 8.60 8.72 3c4mC1 GLU 22 HA 0.04 -0.01 0.48 -0.75 4.29 4.04 3c4mC1 GLU 22 HB2 0.05 0.06 0.15 -0.04 2.09 2.31 3c4mC1 GLU 22 HB3 0.09 0.12 0.16 -0.04 1.99 2.33 3c4mC1 GLU 22 HG2 0.06 0.00 -0.12 -0.04 2.34 2.24 3c4mC1 GLU 22 HG3 0.03 -0.06 0.05 -0.04 2.34 2.33 3c4mC1 TRP 23 H 0.29 0.51 -0.19 -0.55 7.97 8.03 3c4mC1 TRP 23 HA 0.00 0.02 0.50 -0.75 4.62 4.38 3c4mC1 TRP 23 HB2 -0.00 0.01 0.13 -0.04 3.23 3.34 3c4mC1 TRP 23 HB3 -0.00 0.17 0.22 -0.04 3.23 3.58 3c4mC1 TRP 23 HD1 0.00 -0.00 0.02 -0.04 7.22 7.20 3c4mC1 TRP 23 HE1 -0.00 0.00 -0.01 -0.04 10.20 10.14 3c4mC1 TRP 23 HE3 -0.00 0.20 0.02 -0.04 7.59 7.77 3c4mC1 TRP 23 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.38 3c4mC1 TRP 23 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.07 3c4mC1 TRP 23 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.13 3c4mC1 LEU 24 H 0.27 0.49 -0.10 -0.55 8.37 8.47 3c4mC1 LEU 24 HA -0.72 0.01 0.51 -0.75 4.35 3.39 3c4mC1 LEU 24 HB2 0.27 0.04 0.15 -0.04 1.64 2.06 3c4mC1 LEU 24 HB3 0.08 0.12 0.22 -0.04 1.64 2.01 3c4mC1 LEU 24 HG -0.05 -0.02 -0.17 -0.04 1.64 1.35 3c4mC1 LEU 24 HD13 -0.07 -0.02 0.05 -0.04 0.93 0.85 3c4mC1 LEU 24 HD23 0.07 -0.00 -0.00 -0.04 0.89 0.91 3c4mC1 ARG 25 H -0.04 0.68 -0.03 -0.55 8.46 8.52 3c4mC1 ARG 25 HA -0.08 0.01 0.54 -0.75 4.34 4.06 3c4mC1 ARG 25 HB2 -0.03 0.13 0.15 -0.04 1.90 2.11 3c4mC1 ARG 25 HB3 -0.04 -0.04 0.06 -0.04 1.80 1.74 3c4mC1 ARG 25 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.59 3c4mC1 ARG 25 HG3 -0.00 0.21 0.04 -0.04 1.67 1.88 3c4mC1 ARG 25 HD2 -0.01 0.00 -0.00 -0.04 3.22 3.17 3c4mC1 ARG 25 HD3 -0.02 -0.02 0.01 -0.04 3.22 3.15 3c4mC1 LYS 26 H -0.15 0.41 -0.29 -0.55 8.42 7.84 3c4mC1 LYS 26 HA -0.10 0.03 0.51 -0.75 4.32 4.01 3c4mC1 LYS 26 HB2 -0.17 0.15 0.19 -0.04 1.87 2.00 3c4mC1 LYS 26 HB3 -0.11 -0.05 0.05 -0.04 1.79 1.64 3c4mC1 LYS 26 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.37 3c4mC1 LYS 26 HG3 -0.04 0.13 0.08 -0.04 1.46 1.59 3c4mC1 LYS 26 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 3c4mC1 LYS 26 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 3c4mC1 LYS 26 HE2 0.03 0.05 -0.07 -0.04 2.99 2.96 3c4mC1 LYS 26 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 3c4mC1 LYS 27 H -0.50 0.41 -0.11 -0.55 8.42 7.67 3c4mC1 LYS 27 HA -0.32 0.03 0.62 -0.75 4.32 3.90 3c4mC1 LYS 27 HB2 -1.28 0.14 0.19 -0.04 1.87 0.88 3c4mC1 LYS 27 HB3 -0.57 0.03 0.09 -0.04 1.79 1.30 3c4mC1 LYS 27 HG2 -0.58 -0.02 0.01 -0.04 1.46 0.83 3c4mC1 LYS 27 HG3 -0.29 -0.04 0.05 -0.04 1.46 1.14 3c4mC1 LYS 27 HD2 -0.38 -0.00 0.02 -0.04 1.69 1.29 3c4mC1 LYS 27 HD3 -0.70 0.01 0.00 -0.04 1.68 0.95 3c4mC1 LYS 27 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 3c4mC1 LYS 27 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.87 3c4mC1 LEU 28 H -0.22 1.01 0.11 -0.55 8.37 8.73 3c4mC1 LEU 28 HA -0.09 0.00 0.50 -0.75 4.35 4.02 3c4mC1 LEU 28 HB2 -0.09 0.09 0.19 -0.04 1.64 1.79 3c4mC1 LEU 28 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.54 3c4mC1 LEU 28 HG -0.10 0.00 0.06 -0.04 1.64 1.56 3c4mC1 LEU 28 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.75 3c4mC1 LEU 28 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 3c4mC1 GLN 29 H -0.10 0.37 -0.43 -0.55 8.47 7.77 3c4mC1 GLN 29 HA -0.00 0.03 0.56 -0.75 4.36 4.19 3c4mC1 GLN 29 HB2 -0.06 0.04 0.11 -0.04 2.15 2.19 3c4mC1 GLN 29 HB3 -0.06 0.13 0.16 -0.04 2.02 2.21 3c4mC1 GLN 29 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.30 3c4mC1 GLN 29 HG3 0.01 -0.01 -0.22 -0.04 2.39 2.12 3c4mC1 GLN 29 HE21 -0.05 -0.00 -0.01 -0.04 6.97 6.87 3c4mC1 GLN 29 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 3c4mC1 ASP 30 H -0.07 0.47 -0.04 -0.55 8.40 8.22 3c4mC1 ASP 30 HA 0.02 0.02 0.53 -0.75 4.63 4.45 3c4mC1 ASP 30 HB2 -0.07 0.12 0.16 -0.04 2.71 2.87 3c4mC1 ASP 30 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.65 3c4mC1 VAL 31 H -0.03 0.48 -0.27 -0.55 8.24 7.87 3c4mC1 VAL 31 HA 0.01 0.01 0.42 -0.75 4.13 3.82 3c4mC1 VAL 31 HB -0.01 0.20 0.18 -0.04 2.12 2.45 3c4mC1 VAL 31 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 3c4mC1 VAL 31 HG23 -0.08 0.01 0.03 -0.04 0.95 0.86 3c4mC1 HIS 32 H 0.12 0.36 -0.14 -0.55 8.41 8.21 3c4mC1 HIS 32 HA 0.02 0.00 0.42 -0.75 4.63 4.32 3c4mC1 HIS 32 HB2 -0.01 -0.00 0.15 -0.04 3.26 3.36 3c4mC1 HIS 32 HB3 -0.01 0.12 0.21 -0.04 3.20 3.48 3c4mC1 HIS 32 HD2 -0.00 -0.03 0.03 -0.04 6.97 6.93 3c4mC1 HIS 32 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.63 3c4mC1 ASN 33 H 0.11 0.47 -0.27 -0.55 8.53 8.30 3c4mC1 ASN 33 HA -0.02 0.02 0.51 -0.75 4.76 4.52 3c4mC1 ASN 33 HB2 0.06 0.08 0.14 -0.04 2.88 3.12 3c4mC1 ASN 33 HB3 0.03 -0.07 0.05 -0.04 2.79 2.76 3c4mC1 ASN 33 HD21 0.04 -0.08 -0.08 -0.04 7.03 6.86 3c4mC1 ASN 33 HD22 0.04 -0.04 -0.05 -0.04 7.74 7.64 3c4mC1 PHE 34 H 0.16 0.35 -0.40 -0.55 8.34 7.90 3c4mC1 PHE 34 HA -0.03 0.02 0.37 -0.75 4.62 4.23 3c4mC1 PHE 34 HB2 -0.02 0.04 0.10 -0.04 3.15 3.22 3c4mC1 PHE 34 HB3 -0.03 0.18 0.15 -0.04 3.06 3.32 3c4mC1 PHE 34 HD2 -0.02 0.02 0.02 -0.04 7.28 7.26 3c4mC1 PHE 34 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 3c4mC1 PHE 34 HZ -0.01 -0.04 0.01 -0.04 7.32 7.24