============================================================================= 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 3 1.040 -8.517 -7.977 -2.873 -99.200 -91.000 TRP6 3 1.020 -8.292 -10.227 -3.520 -99.200 -91.000 PHE 6 1.000 -6.999 -12.699 -11.125 -99.200 -91.000 TRP 10 1.040 3.288 -16.249 -15.797 -99.200 -91.000 TRP6 10 1.020 2.352 -18.070 -14.704 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hs9P1 ASN 841 HA 0.08 -0.09 0.24 -0.75 4.76 4.23 3hs9P1 ASN 841 HB2 0.14 0.00 0.09 -0.04 2.88 3.06 3hs9P1 ASN 841 HB3 0.22 -0.05 -0.04 -0.04 2.79 2.88 3hs9P1 ASN 841 HD21 0.05 0.01 0.03 -0.04 7.03 7.07 3hs9P1 ASN 841 HD22 0.05 0.01 0.06 -0.04 7.74 7.82 3hs9P1 ASN 842 H 0.08 0.11 0.03 -0.55 8.53 8.20 3hs9P1 ASN 842 HA -0.16 0.17 0.60 -0.75 4.76 4.61 3hs9P1 ASN 842 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 3hs9P1 ASN 842 HB3 -0.04 0.06 0.19 -0.04 2.79 2.96 3hs9P1 ASN 842 HD21 -0.01 0.01 -0.03 -0.04 7.03 6.96 3hs9P1 ASN 842 HD22 0.00 -0.03 0.00 -0.04 7.74 7.68 3hs9P1 TRP 843 H -0.18 0.21 -0.00 -0.55 7.97 7.45 3hs9P1 TRP 843 HA 0.00 0.11 0.32 -0.75 4.62 4.30 3hs9P1 TRP 843 HB2 -0.00 0.00 0.07 -0.04 3.23 3.26 3hs9P1 TRP 843 HB3 0.00 -0.02 0.04 -0.04 3.23 3.21 3hs9P1 TRP 843 HD1 0.01 -0.01 -0.11 -0.04 7.22 7.07 3hs9P1 TRP 843 HE1 0.02 0.03 -0.02 -0.04 10.20 10.20 3hs9P1 TRP 843 HE3 -0.02 -0.00 -0.32 -0.04 7.59 7.20 3hs9P1 TRP 843 HZ2 0.03 0.01 -0.02 -0.04 7.44 7.43 3hs9P1 TRP 843 HZ3 -0.03 -0.03 -0.06 -0.04 7.13 6.97 3hs9P1 TRP 843 HH2 0.03 -0.01 -0.03 -0.04 7.19 7.15 3hs9P1 ALA 844 H -0.59 0.04 -0.34 -0.55 8.40 6.96 3hs9P1 ALA 844 HA -0.19 0.06 0.44 -0.75 4.34 3.89 3hs9P1 ALA 844 HB3 -0.75 -0.00 -0.02 -0.04 1.41 0.60 3hs9P1 ASP 845 H -0.32 0.02 0.09 -0.55 8.40 7.63 3hs9P1 ASP 845 HA -0.06 0.27 0.86 -0.75 4.63 4.95 3hs9P1 ASP 845 HB2 -0.07 0.04 0.12 -0.04 2.71 2.75 3hs9P1 ASP 845 HB3 -0.13 -0.29 0.25 -0.04 2.70 2.50 3hs9P1 PHE 846 H -0.30 0.05 0.11 -0.55 8.34 7.65 3hs9P1 PHE 846 HA -0.03 0.00 0.35 -0.75 4.62 4.19 3hs9P1 PHE 846 HB2 -0.07 0.23 0.36 -0.04 3.15 3.63 3hs9P1 PHE 846 HB3 -0.07 -0.01 0.09 -0.04 3.06 3.03 3hs9P1 PHE 846 HD2 -0.09 0.10 -0.14 -0.04 7.28 7.11 3hs9P1 PHE 846 HE2 -0.11 0.00 -0.05 -0.04 7.38 7.19 3hs9P1 PHE 846 HZ -0.04 0.00 -0.03 -0.04 7.32 7.22 3hs9P1 SER 847 H 0.07 0.10 0.10 -0.55 8.46 8.18 3hs9P1 SER 847 HA 0.04 0.16 0.84 -0.75 4.49 4.79 3hs9P1 SER 847 HB2 0.06 -0.00 -0.00 -0.04 3.95 3.97 3hs9P1 SER 847 HB3 0.11 -0.00 0.14 -0.04 3.93 4.14 3hs9P1 SER 848 H 0.01 0.13 0.15 -0.55 8.46 8.20 3hs9P1 SER 848 HA -0.12 0.10 0.38 -0.75 4.49 4.10 3hs9P1 SER 848 HB2 -0.04 0.01 0.02 -0.04 3.95 3.90 3hs9P1 SER 848 HB3 -0.05 0.03 0.06 -0.04 3.93 3.92 3hs9P1 THR 849 H 0.05 0.10 -0.02 -0.55 8.28 7.85 3hs9P1 THR 849 HA 0.18 0.17 0.49 -0.75 4.39 4.47 3hs9P1 THR 849 HB 0.09 0.06 0.09 -0.04 4.32 4.52 3hs9P1 THR 849 HG23 0.07 -0.01 -0.02 -0.04 1.22 1.22 3hs9P1 TRP 850 H 0.75 0.12 0.11 -0.55 7.97 8.40 3hs9P1 TRP 850 HA 0.00 0.11 0.73 -0.75 4.62 4.71 3hs9P1 TRP 850 HB2 0.00 -0.03 -0.03 -0.04 3.23 3.14 3hs9P1 TRP 850 HB3 0.01 0.19 -0.67 -0.04 3.23 2.73 3hs9P1 TRP 850 HD1 0.01 -0.19 0.17 -0.04 7.22 7.16 3hs9P1 TRP 850 HE1 0.01 0.00 -0.00 -0.04 10.20 10.17 3hs9P1 TRP 850 HE3 0.01 -0.02 -0.07 -0.04 7.59 7.47 3hs9P1 TRP 850 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 3hs9P1 TRP 850 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.05 3hs9P1 TRP 850 HH2 0.01 -0.01 -0.03 -0.04 7.19 7.13 3hs9P1 PRO 851 HA -0.73 0.10 0.17 -0.51 4.44 3.47 3hs9P1 PRO 851 HB2 -0.14 0.07 0.07 -0.04 2.28 2.23 3hs9P1 PRO 851 HB3 -0.19 0.04 0.09 -0.04 2.02 1.92 3hs9P1 PRO 851 HG2 -0.02 0.09 -0.04 -0.04 2.03 2.02 3hs9P1 PRO 851 HG3 0.04 0.07 0.05 -0.04 2.03 2.15 3hs9P1 PRO 851 HD2 0.18 0.24 0.05 -0.04 3.68 4.11 3hs9P1 PRO 851 HD3 0.42 0.15 0.23 -0.04 3.65 4.41