============================================================================= 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. TYR 1 0.840 29.828 -13.185 69.231 -99.200 -91.000 TRP 5 1.040 28.236 -7.548 70.502 -99.200 -91.000 TRP6 5 1.020 27.901 -6.961 68.226 -99.200 -91.000 TYR 8 0.840 32.385 -4.351 66.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ggwE1 TYR 1 HA 0.06 0.02 0.23 -0.75 4.56 4.12 3ggwE1 TYR 1 HB2 0.02 0.06 0.06 -0.04 3.06 3.16 3ggwE1 TYR 1 HB3 0.02 -0.05 0.10 -0.04 2.98 3.01 3ggwE1 TYR 1 HD2 0.02 -0.01 -0.07 -0.04 7.15 7.05 3ggwE1 TYR 1 HE2 -0.10 0.04 -0.05 -0.04 6.85 6.70 3ggwE1 LEU 2 H 0.16 0.23 0.12 -0.55 8.37 8.34 3ggwE1 LEU 2 HA 0.03 0.06 0.33 -0.75 4.35 4.01 3ggwE1 LEU 2 HB2 0.10 0.02 0.16 -0.04 1.64 1.88 3ggwE1 LEU 2 HB3 0.10 0.04 0.00 -0.04 1.64 1.74 3ggwE1 LEU 2 HG 0.26 -0.02 0.05 -0.04 1.64 1.90 3ggwE1 LEU 2 HD13 0.08 0.02 0.02 -0.04 0.93 1.01 3ggwE1 LEU 2 HD23 0.13 0.01 0.02 -0.04 0.89 1.00 3ggwE1 GLU 3 H 0.03 0.17 -0.11 -0.55 8.60 8.14 3ggwE1 GLU 3 HA 0.02 0.07 0.40 -0.75 4.29 4.04 3ggwE1 GLU 3 HB2 0.01 0.01 0.05 -0.04 2.09 2.13 3ggwE1 GLU 3 HB3 0.01 0.05 -0.00 -0.04 1.99 2.00 3ggwE1 GLU 3 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 3ggwE1 GLU 3 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 3ggwE1 ASP 4 H -0.05 0.16 -0.30 -0.55 8.40 7.66 3ggwE1 ASP 4 HA -0.02 0.04 0.41 -0.75 4.63 4.30 3ggwE1 ASP 4 HB2 -0.14 0.18 0.14 -0.04 2.71 2.86 3ggwE1 ASP 4 HB3 -0.05 -0.00 -0.01 -0.04 2.70 2.59 3ggwE1 TRP 5 H -0.13 0.60 -0.02 -0.55 7.97 7.86 3ggwE1 TRP 5 HA -0.03 0.03 0.43 -0.75 4.62 4.30 3ggwE1 TRP 5 HB2 -0.57 -0.01 0.04 -0.04 3.23 2.66 3ggwE1 TRP 5 HB3 -0.25 0.02 0.13 -0.04 3.23 3.08 3ggwE1 TRP 5 HD1 0.02 0.01 -0.16 -0.04 7.22 7.05 3ggwE1 TRP 5 HE1 0.04 0.01 -0.07 -0.04 10.20 10.15 3ggwE1 TRP 5 HE3 0.12 -0.01 0.00 -0.04 7.59 7.67 3ggwE1 TRP 5 HZ2 0.07 0.02 -0.02 -0.04 7.44 7.46 3ggwE1 TRP 5 HZ3 0.22 0.00 -0.01 -0.04 7.13 7.29 3ggwE1 TRP 5 HH2 0.15 0.01 -0.01 -0.04 7.19 7.29 3ggwE1 ILE 6 H 0.09 0.77 -0.07 -0.55 8.25 8.50 3ggwE1 ILE 6 HA -0.11 0.01 0.34 -0.75 4.18 3.67 3ggwE1 ILE 6 HB 0.04 0.07 0.16 -0.04 1.89 2.12 3ggwE1 ILE 6 HG12 0.16 -0.02 0.01 -0.04 1.49 1.60 3ggwE1 ILE 6 HG13 0.30 -0.01 0.06 -0.04 1.21 1.51 3ggwE1 ILE 6 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 3ggwE1 ILE 6 HD13 0.10 -0.03 -0.07 -0.04 0.88 0.83 3ggwE1 LYS 7 H -0.04 0.55 -0.09 -0.55 8.42 8.28 3ggwE1 LYS 7 HA -0.06 0.00 0.44 -0.75 4.32 3.94 3ggwE1 LYS 7 HB2 -0.02 0.07 0.16 -0.04 1.87 2.03 3ggwE1 LYS 7 HB3 -0.02 0.06 0.17 -0.04 1.79 1.96 3ggwE1 LYS 7 HG2 -0.03 0.01 -0.10 -0.04 1.46 1.30 3ggwE1 LYS 7 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 3ggwE1 LYS 7 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3ggwE1 LYS 7 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.63 3ggwE1 LYS 7 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 3ggwE1 LYS 7 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3ggwE1 TYR 8 H -0.02 0.62 -0.08 -0.55 8.29 8.26 3ggwE1 TYR 8 HA -0.16 -0.02 0.39 -0.75 4.56 4.01 3ggwE1 TYR 8 HB2 -0.15 -0.06 0.12 -0.04 3.06 2.94 3ggwE1 TYR 8 HB3 -0.32 0.10 0.25 -0.04 2.98 2.97 3ggwE1 TYR 8 HD2 -0.53 -0.00 0.03 -0.04 7.15 6.60 3ggwE1 TYR 8 HE2 -0.22 -0.02 -0.03 -0.04 6.85 6.53 3ggwE1 ASN 9 H -0.58 0.75 -0.11 -0.55 8.53 8.04 3ggwE1 ASN 9 HA -0.94 -0.01 0.27 -0.75 4.76 3.33 3ggwE1 ASN 9 HB2 -1.60 -0.03 0.08 -0.04 2.88 1.29 3ggwE1 ASN 9 HB3 -0.59 0.04 0.07 -0.04 2.79 2.27 3ggwE1 ASN 9 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.88 3ggwE1 ASN 9 HD22 -0.10 0.01 -0.11 -0.04 7.74 7.50 3ggwE1 ASN 10 H -0.26 0.49 -0.22 -0.55 8.53 8.00 3ggwE1 ASN 10 HA -0.14 0.02 0.60 -0.75 4.76 4.48 3ggwE1 ASN 10 HB2 -0.11 0.13 0.17 -0.04 2.88 3.02 3ggwE1 ASN 10 HB3 -0.08 -0.08 0.01 -0.04 2.79 2.60 3ggwE1 ASN 10 HD21 -0.03 -0.08 -0.03 -0.04 7.03 6.85 3ggwE1 ASN 10 HD22 -0.05 -0.03 -0.03 -0.04 7.74 7.59 3ggwE1 GLN 11 H -0.19 0.45 -0.18 -0.55 8.47 8.01 3ggwE1 GLN 11 HA -0.10 0.01 0.31 -0.75 4.36 3.83 3ggwE1 GLN 11 HB2 -0.14 0.21 0.15 -0.04 2.15 2.33 3ggwE1 GLN 11 HB3 -0.08 -0.09 0.08 -0.04 2.02 1.89 3ggwE1 GLN 11 HG2 -0.05 -0.08 0.01 -0.04 2.40 2.23 3ggwE1 GLN 11 HG3 -0.08 0.10 0.05 -0.04 2.39 2.42 3ggwE1 GLN 11 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.80 3ggwE1 GLN 11 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.57