============================================================================= 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. TRP 5 1.040 5.103 5.745 41.116 -99.200 -91.000 TRP6 5 1.020 5.696 8.037 41.280 -99.200 -91.000 PHE 17 1.000 17.580 17.803 31.284 -99.200 -91.000 TYR 20 0.840 15.523 19.245 24.788 -99.200 -91.000 TYR 21 0.840 20.413 19.729 27.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nl9B1 ARG 53 HA 0.07 -0.04 0.23 -0.75 4.34 3.84 2nl9B1 ARG 53 HB2 0.04 0.03 0.06 -0.04 1.90 1.98 2nl9B1 ARG 53 HB3 0.03 0.04 0.06 -0.04 1.80 1.88 2nl9B1 ARG 53 HG2 0.04 0.05 -0.05 -0.04 1.67 1.67 2nl9B1 ARG 53 HG3 0.10 -0.06 -0.28 -0.04 1.67 1.39 2nl9B1 ARG 53 HD2 0.11 -0.09 0.02 -0.04 3.22 3.21 2nl9B1 ARG 53 HD3 0.06 0.04 0.01 -0.04 3.22 3.29 2nl9B1 PRO 54 HA 0.05 0.06 0.50 -0.51 4.44 4.55 2nl9B1 PRO 54 HB2 0.02 -0.00 0.08 -0.04 2.28 2.34 2nl9B1 PRO 54 HB3 -0.02 0.05 0.10 -0.04 2.02 2.10 2nl9B1 PRO 54 HG2 -0.01 0.06 0.10 -0.04 2.03 2.15 2nl9B1 PRO 54 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 2nl9B1 PRO 54 HD2 0.02 0.19 0.21 -0.04 3.68 4.05 2nl9B1 PRO 54 HD3 0.01 0.11 0.16 -0.04 3.65 3.88 2nl9B1 GLU 55 H 0.06 0.23 -0.11 -0.55 8.60 8.22 2nl9B1 GLU 55 HA 0.08 0.07 0.43 -0.75 4.29 4.12 2nl9B1 GLU 55 HB2 0.04 0.04 0.07 -0.04 2.09 2.20 2nl9B1 GLU 55 HB3 0.04 0.03 0.02 -0.04 1.99 2.04 2nl9B1 GLU 55 HG2 0.04 0.02 0.03 -0.04 2.34 2.38 2nl9B1 GLU 55 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 2nl9B1 ILE 56 H 0.08 0.17 -0.33 -0.55 8.25 7.62 2nl9B1 ILE 56 HA 0.05 0.04 0.43 -0.75 4.18 3.95 2nl9B1 ILE 56 HB 0.08 0.14 0.12 -0.04 1.89 2.19 2nl9B1 ILE 56 HG12 0.05 -0.01 0.03 -0.04 1.49 1.52 2nl9B1 ILE 56 HG13 0.04 0.04 0.03 -0.04 1.21 1.28 2nl9B1 ILE 56 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 2nl9B1 ILE 56 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.80 2nl9B1 TRP 57 H 0.27 0.71 -0.02 -0.55 7.97 8.39 2nl9B1 TRP 57 HA 0.00 0.01 0.44 -0.75 4.62 4.32 2nl9B1 TRP 57 HB2 -0.00 0.03 0.10 -0.04 3.23 3.32 2nl9B1 TRP 57 HB3 -0.00 0.11 0.18 -0.04 3.23 3.47 2nl9B1 TRP 57 HD1 -0.00 0.00 0.01 -0.04 7.22 7.19 2nl9B1 TRP 57 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.16 2nl9B1 TRP 57 HE3 -0.00 0.06 -0.32 -0.04 7.59 7.28 2nl9B1 TRP 57 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 2nl9B1 TRP 57 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.05 2nl9B1 TRP 57 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.14 2nl9B1 ILE 58 H 0.34 0.60 -0.12 -0.55 8.25 8.52 2nl9B1 ILE 58 HA 0.29 0.01 0.37 -0.75 4.18 4.10 2nl9B1 ILE 58 HB 0.14 0.09 0.18 -0.04 1.89 2.25 2nl9B1 ILE 58 HG12 0.31 -0.04 0.03 -0.04 1.49 1.76 2nl9B1 ILE 58 HG13 0.34 0.15 0.10 -0.04 1.21 1.75 2nl9B1 ILE 58 HG23 0.09 -0.02 -0.07 -0.04 0.93 0.90 2nl9B1 ILE 58 HD13 0.09 -0.03 -0.05 -0.04 0.88 0.85 2nl9B1 ALA 59 H 0.05 0.64 -0.09 -0.55 8.40 8.46 2nl9B1 ALA 59 HA -0.01 -0.02 0.38 -0.75 4.34 3.93 2nl9B1 ALA 59 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2nl9B1 GLN 60 H -0.09 0.75 -0.10 -0.55 8.47 8.49 2nl9B1 GLN 60 HA -0.10 -0.01 0.42 -0.75 4.36 3.92 2nl9B1 GLN 60 HB2 -0.27 0.15 0.21 -0.04 2.15 2.20 2nl9B1 GLN 60 HB3 -0.21 -0.06 0.02 -0.04 2.02 1.73 2nl9B1 GLN 60 HG2 -0.07 -0.06 0.06 -0.04 2.40 2.29 2nl9B1 GLN 60 HG3 -0.05 0.14 0.06 -0.04 2.39 2.49 2nl9B1 GLN 60 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2nl9B1 GLN 60 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60 2nl9B1 GLU 61 H -0.36 0.53 -0.18 -0.55 8.60 8.04 2nl9B1 GLU 61 HA -0.29 -0.00 0.42 -0.75 4.29 3.66 2nl9B1 GLU 61 HB2 -0.97 0.10 0.16 -0.04 2.09 1.34 2nl9B1 GLU 61 HB3 -0.32 0.07 0.16 -0.04 1.99 1.86 2nl9B1 GLU 61 HG2 -0.29 -0.01 0.01 -0.04 2.34 2.01 2nl9B1 GLU 61 HG3 -0.19 -0.05 -0.01 -0.04 2.34 2.05 2nl9B1 LEU 62 H -0.11 0.67 0.02 -0.55 8.37 8.40 2nl9B1 LEU 62 HA -0.06 -0.00 0.51 -0.75 4.35 4.05 2nl9B1 LEU 62 HB2 -0.03 0.09 0.15 -0.04 1.64 1.81 2nl9B1 LEU 62 HB3 -0.03 -0.05 0.00 -0.04 1.64 1.53 2nl9B1 LEU 62 HG -0.02 0.11 0.07 -0.04 1.64 1.76 2nl9B1 LEU 62 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.82 2nl9B1 LEU 62 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.83 2nl9B1 ARG 63 H -0.06 0.75 -0.08 -0.55 8.46 8.52 2nl9B1 ARG 63 HA -0.02 -0.01 0.53 -0.75 4.34 4.09 2nl9B1 ARG 63 HB2 -0.03 0.03 0.13 -0.04 1.90 1.98 2nl9B1 ARG 63 HB3 -0.05 0.12 0.17 -0.04 1.80 1.99 2nl9B1 ARG 63 HG2 -0.02 -0.03 -0.16 -0.04 1.67 1.42 2nl9B1 ARG 63 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 2nl9B1 ARG 63 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 2nl9B1 ARG 63 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2nl9B1 ARG 64 H -0.08 0.62 -0.08 -0.55 8.46 8.37 2nl9B1 ARG 64 HA -0.03 -0.00 0.41 -0.75 4.34 3.96 2nl9B1 ARG 64 HB2 -0.09 0.06 0.16 -0.04 1.90 1.99 2nl9B1 ARG 64 HB3 -0.10 0.09 0.21 -0.04 1.80 1.96 2nl9B1 ARG 64 HG2 -0.03 -0.03 -0.22 -0.04 1.67 1.35 2nl9B1 ARG 64 HG3 -0.04 -0.03 0.04 -0.04 1.67 1.60 2nl9B1 ARG 64 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2nl9B1 ARG 64 HD3 -0.08 -0.00 0.00 -0.04 3.22 3.09 2nl9B1 ILE 65 H -0.06 0.67 -0.04 -0.55 8.25 8.28 2nl9B1 ILE 65 HA 0.00 0.00 0.47 -0.75 4.18 3.90 2nl9B1 ILE 65 HB -0.05 0.09 0.19 -0.04 1.89 2.08 2nl9B1 ILE 65 HG12 -0.04 -0.05 0.05 -0.04 1.49 1.41 2nl9B1 ILE 65 HG13 -0.06 0.03 0.11 -0.04 1.21 1.25 2nl9B1 ILE 65 HG23 -0.07 -0.02 -0.05 -0.04 0.93 0.75 2nl9B1 ILE 65 HD13 -0.06 -0.02 -0.02 -0.04 0.88 0.74 2nl9B1 GLY 66 H -0.01 0.68 -0.12 -0.55 8.43 8.44 2nl9B1 GLY 66 HA2 0.07 -0.02 0.40 -0.51 4.01 3.95 2nl9B1 GLY 66 HA3 0.03 0.07 0.34 -0.51 4.01 3.94 2nl9B1 ASP 67 H 0.03 0.76 -0.03 -0.55 8.40 8.61 2nl9B1 ASP 67 HA 0.05 0.02 0.57 -0.75 4.63 4.52 2nl9B1 ASP 67 HB2 0.02 0.14 0.15 -0.04 2.71 2.98 2nl9B1 ASP 67 HB3 0.02 -0.05 0.02 -0.04 2.70 2.66 2nl9B1 GLU 68 H 0.06 0.58 -0.15 -0.55 8.60 8.54 2nl9B1 GLU 68 HA 0.07 0.00 0.51 -0.75 4.29 4.12 2nl9B1 GLU 68 HB2 0.04 0.05 0.16 -0.04 2.09 2.31 2nl9B1 GLU 68 HB3 0.09 0.15 0.26 -0.04 1.99 2.44 2nl9B1 GLU 68 HG2 0.11 -0.03 -0.25 -0.04 2.34 2.12 2nl9B1 GLU 68 HG3 0.06 -0.04 0.03 -0.04 2.34 2.35 2nl9B1 PHE 69 H 0.24 0.69 -0.07 -0.55 8.34 8.64 2nl9B1 PHE 69 HA 0.13 -0.00 0.41 -0.75 4.62 4.41 2nl9B1 PHE 69 HB2 0.03 0.10 0.16 -0.04 3.15 3.41 2nl9B1 PHE 69 HB3 0.06 0.07 0.15 -0.04 3.06 3.30 2nl9B1 PHE 69 HD2 0.02 0.01 -0.01 -0.04 7.28 7.25 2nl9B1 PHE 69 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.31 2nl9B1 PHE 69 HZ 0.10 -0.01 -0.00 -0.04 7.32 7.36 2nl9B1 ASN 70 H 0.17 0.63 -0.11 -0.55 8.53 8.67 2nl9B1 ASN 70 HA 0.08 0.01 0.41 -0.75 4.76 4.50 2nl9B1 ASN 70 HB2 0.09 0.12 0.18 -0.04 2.88 3.23 2nl9B1 ASN 70 HB3 0.06 0.07 0.15 -0.04 2.79 3.03 2nl9B1 ASN 70 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 2nl9B1 ASN 70 HD22 0.03 0.03 -0.16 -0.04 7.74 7.60 2nl9B1 ALA 71 H 0.08 0.63 -0.16 -0.55 8.40 8.40 2nl9B1 ALA 71 HA 0.02 -0.02 0.35 -0.75 4.34 3.94 2nl9B1 ALA 71 HB3 0.04 0.02 0.12 -0.04 1.41 1.54 2nl9B1 TYR 72 H 0.14 0.46 -0.29 -0.55 8.29 8.05 2nl9B1 TYR 72 HA -0.10 -0.02 0.36 -0.75 4.56 4.04 2nl9B1 TYR 72 HB2 -0.06 0.03 0.13 -0.04 3.06 3.11 2nl9B1 TYR 72 HB3 -0.23 0.14 0.18 -0.04 2.98 3.03 2nl9B1 TYR 72 HD2 -0.54 0.01 -0.06 -0.04 7.15 6.51 2nl9B1 TYR 72 HE2 -0.26 -0.03 -0.01 -0.04 6.85 6.51 2nl9B1 TYR 73 H 0.10 0.46 -0.14 -0.55 8.29 8.16 2nl9B1 TYR 73 HA -0.18 0.09 0.50 -0.75 4.56 4.22 2nl9B1 TYR 73 HB2 -0.16 0.08 0.15 -0.04 3.06 3.09 2nl9B1 TYR 73 HB3 -0.09 -0.04 0.05 -0.04 2.98 2.85 2nl9B1 TYR 73 HD2 -0.39 0.11 0.05 -0.04 7.15 6.89 2nl9B1 TYR 73 HE2 -0.39 -0.04 -0.00 -0.04 6.85 6.38 2nl9B1 ALA 74 H 0.00 0.38 -0.22 -0.55 8.40 8.01 2nl9B1 ALA 74 HA 0.00 0.01 0.40 -0.75 4.34 4.00 2nl9B1 ALA 74 HB3 -0.00 -0.03 0.06 -0.04 1.41 1.40 2nl9B1 ARG 75 H -0.13 0.28 -0.54 -0.55 8.46 7.51 2nl9B1 ARG 75 HA -0.08 0.02 0.22 -0.75 4.34 3.75 2nl9B1 ARG 75 HB2 -0.13 0.17 0.09 -0.04 1.90 1.99 2nl9B1 ARG 75 HB3 -0.26 0.12 0.10 -0.04 1.80 1.72 2nl9B1 ARG 75 HG2 -0.11 -0.04 0.05 -0.04 1.67 1.53 2nl9B1 ARG 75 HG3 -0.08 -0.04 0.02 -0.04 1.67 1.53 2nl9B1 ARG 75 HD2 -0.10 -0.02 0.01 -0.04 3.22 3.07 2nl9B1 ARG 75 HD3 -0.20 0.03 0.04 -0.04 3.22 3.04