============================================================================= 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 4 1.040 57.594 7.527 -4.302 -99.200 -91.000 TRP6 4 1.020 58.233 6.881 -2.114 -99.200 -91.000 PHE 7 1.000 52.501 13.534 0.828 -99.200 -91.000 TRP 11 1.040 65.859 19.777 7.319 -99.200 -91.000 TRP6 11 1.020 65.652 21.685 8.605 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hs8P1 PRO 840 HA 0.03 -0.11 0.21 -0.51 4.44 4.06 3hs8P1 PRO 840 HB2 0.04 0.01 -0.08 -0.04 2.28 2.21 3hs8P1 PRO 840 HB3 0.03 -0.01 0.04 -0.04 2.02 2.03 3hs8P1 PRO 840 HG2 0.02 0.00 0.01 -0.04 2.03 2.03 3hs8P1 PRO 840 HG3 0.02 -0.01 0.02 -0.04 2.03 2.02 3hs8P1 PRO 840 HD2 0.01 -0.00 0.08 -0.04 3.68 3.72 3hs8P1 PRO 840 HD3 0.01 -0.01 0.04 -0.04 3.65 3.66 3hs8P1 ASN 841 H 0.05 0.08 0.02 -0.55 8.53 8.14 3hs8P1 ASN 841 HA 0.05 0.04 0.28 -0.75 4.76 4.37 3hs8P1 ASN 841 HB2 -0.01 0.34 0.00 -0.04 2.88 3.17 3hs8P1 ASN 841 HB3 -0.04 -0.07 -0.00 -0.04 2.79 2.64 3hs8P1 ASN 841 HD21 -0.05 -0.05 0.04 -0.04 7.03 6.93 3hs8P1 ASN 841 HD22 -0.04 0.03 0.06 -0.04 7.74 7.75 3hs8P1 ASN 842 H 0.04 0.05 0.10 -0.55 8.53 8.17 3hs8P1 ASN 842 HA -0.10 0.14 0.05 -0.75 4.76 4.10 3hs8P1 ASN 842 HB2 0.00 0.03 0.05 -0.04 2.88 2.93 3hs8P1 ASN 842 HB3 -0.04 0.01 0.04 -0.04 2.79 2.75 3hs8P1 ASN 842 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 3hs8P1 ASN 842 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.70 3hs8P1 TRP 843 H 0.15 0.13 0.12 -0.55 7.97 7.82 3hs8P1 TRP 843 HA 0.02 0.13 0.50 -0.75 4.62 4.52 3hs8P1 TRP 843 HB2 0.02 -0.06 -0.03 -0.04 3.23 3.12 3hs8P1 TRP 843 HB3 0.06 0.23 -0.06 -0.04 3.23 3.42 3hs8P1 TRP 843 HD1 0.02 0.06 -0.36 -0.04 7.22 6.89 3hs8P1 TRP 843 HE1 0.02 0.03 0.00 -0.04 10.20 10.21 3hs8P1 TRP 843 HE3 0.08 0.02 0.02 -0.04 7.59 7.67 3hs8P1 TRP 843 HZ2 0.02 -0.00 0.00 -0.04 7.44 7.42 3hs8P1 TRP 843 HZ3 0.05 -0.02 0.01 -0.04 7.13 7.14 3hs8P1 TRP 843 HH2 0.03 -0.02 0.01 -0.04 7.19 7.16 3hs8P1 ALA 844 H 0.13 0.13 0.13 -0.55 8.40 8.25 3hs8P1 ALA 844 HA -0.03 0.05 0.62 -0.75 4.34 4.21 3hs8P1 ALA 844 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 3hs8P1 ASP 845 H -0.13 0.12 0.14 -0.55 8.40 7.98 3hs8P1 ASP 845 HA 0.14 0.12 0.78 -0.75 4.63 4.92 3hs8P1 ASP 845 HB2 0.07 0.01 0.06 -0.04 2.71 2.81 3hs8P1 ASP 845 HB3 0.03 0.08 0.06 -0.04 2.70 2.82 3hs8P1 PHE 846 H 0.29 0.22 0.23 -0.55 8.34 8.53 3hs8P1 PHE 846 HA 0.06 0.17 0.69 -0.75 4.62 4.78 3hs8P1 PHE 846 HB2 0.07 -0.02 -0.02 -0.04 3.15 3.15 3hs8P1 PHE 846 HB3 0.04 -0.00 0.06 -0.04 3.06 3.11 3hs8P1 PHE 846 HD2 0.05 0.02 -0.04 -0.04 7.28 7.27 3hs8P1 PHE 846 HE2 0.00 -0.00 -0.07 -0.04 7.38 7.27 3hs8P1 PHE 846 HZ 0.00 -0.02 -0.07 -0.04 7.32 7.19 3hs8P1 SER 847 H 0.19 0.28 0.08 -0.55 8.46 8.46 3hs8P1 SER 847 HA 0.12 0.06 0.75 -0.75 4.49 4.66 3hs8P1 SER 847 HB2 0.09 0.03 -0.21 -0.04 3.95 3.81 3hs8P1 SER 847 HB3 0.08 0.06 -0.11 -0.04 3.93 3.92 3hs8P1 SER 848 H 0.05 0.14 0.10 -0.55 8.46 8.21 3hs8P1 SER 848 HA -0.00 0.15 0.64 -0.75 4.49 4.52 3hs8P1 SER 848 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 3hs8P1 SER 848 HB3 -0.02 0.03 0.06 -0.04 3.93 3.96 3hs8P1 THR 849 H -0.02 -0.02 -0.28 -0.55 8.28 7.42 3hs8P1 THR 849 HA -0.30 0.23 0.83 -0.75 4.39 4.40 3hs8P1 THR 849 HB -0.43 -0.02 0.15 -0.04 4.32 3.97 3hs8P1 THR 849 HG23 -0.11 0.00 -0.11 -0.04 1.22 0.96 3hs8P1 TRP 850 H -0.02 0.06 0.10 -0.55 7.97 7.57 3hs8P1 TRP 850 HA 0.01 0.13 0.41 -0.75 4.62 4.42 3hs8P1 TRP 850 HB2 0.01 0.06 0.02 -0.04 3.23 3.27 3hs8P1 TRP 850 HB3 0.01 -0.29 0.06 -0.04 3.23 2.96 3hs8P1 TRP 850 HD1 0.01 -0.00 0.06 -0.04 7.22 7.24 3hs8P1 TRP 850 HE1 0.01 0.02 0.01 -0.04 10.20 10.19 3hs8P1 TRP 850 HE3 0.01 -0.14 0.02 -0.04 7.59 7.44 3hs8P1 TRP 850 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.40 3hs8P1 TRP 850 HZ3 0.01 0.04 -0.01 -0.04 7.13 7.13 3hs8P1 TRP 850 HH2 0.01 0.01 -0.01 -0.04 7.19 7.15 3hs8P1 PRO 851 HA 0.19 0.11 0.13 -0.51 4.44 4.36 3hs8P1 PRO 851 HB2 0.14 0.12 0.10 -0.04 2.28 2.60 3hs8P1 PRO 851 HB3 0.18 0.04 0.05 -0.04 2.02 2.25 3hs8P1 PRO 851 HG2 0.05 0.14 -0.07 -0.04 2.03 2.11 3hs8P1 PRO 851 HG3 0.08 0.01 0.02 -0.04 2.03 2.11 3hs8P1 PRO 851 HD2 0.08 0.26 -0.93 -0.04 3.68 3.06 3hs8P1 PRO 851 HD3 0.09 0.06 0.15 -0.04 3.65 3.91