============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 3 1.040 89.143 51.433 -17.477 -99.200 -91.000 TRP6 3 1.020 88.629 53.434 -18.627 -99.200 -91.000 HIS 9 0.900 78.775 51.837 -10.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwnB1 CYS 1 HA -0.16 -0.01 0.14 -0.75 4.58 3.79 2nwnB1 CYS 1 HB2 -0.16 -0.01 -0.02 -0.04 2.97 2.74 2nwnB1 CYS 1 HB3 -0.09 0.01 0.02 -0.04 2.97 2.86 2nwnB1 SER 2 H -0.49 0.19 0.09 -0.55 8.46 7.71 2nwnB1 SER 2 HA -0.04 0.17 0.76 -0.75 4.49 4.63 2nwnB1 SER 2 HB2 -0.27 -0.01 0.06 -0.04 3.95 3.68 2nwnB1 SER 2 HB3 0.06 -0.02 0.09 -0.04 3.93 4.02 2nwnB1 TRP 3 H -0.19 0.10 -0.09 -0.55 7.97 7.25 2nwnB1 TRP 3 HA -0.01 0.20 0.83 -0.75 4.62 4.88 2nwnB1 TRP 3 HB2 -0.03 0.08 -0.04 -0.04 3.23 3.20 2nwnB1 TRP 3 HB3 -0.02 -0.04 0.13 -0.04 3.23 3.26 2nwnB1 TRP 3 HD1 -0.01 0.11 -0.42 -0.04 7.22 6.85 2nwnB1 TRP 3 HE1 -0.01 0.02 -0.05 -0.04 10.20 10.12 2nwnB1 TRP 3 HE3 -0.02 0.04 -0.02 -0.04 7.59 7.55 2nwnB1 TRP 3 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.38 2nwnB1 TRP 3 HZ3 -0.02 0.00 -0.01 -0.04 7.13 7.07 2nwnB1 TRP 3 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 2nwnB1 ARG 4 H 0.18 0.12 0.14 -0.55 8.46 8.34 2nwnB1 ARG 4 HA 0.08 0.03 0.47 -0.75 4.34 4.16 2nwnB1 ARG 4 HB2 0.06 0.02 0.08 -0.04 1.90 2.02 2nwnB1 ARG 4 HB3 0.05 0.01 0.06 -0.04 1.80 1.87 2nwnB1 ARG 4 HG2 0.03 0.03 0.04 -0.04 1.67 1.73 2nwnB1 ARG 4 HG3 0.06 0.02 0.05 -0.04 1.67 1.76 2nwnB1 ARG 4 HD2 0.04 0.02 0.08 -0.04 3.22 3.33 2nwnB1 ARG 4 HD3 0.03 -0.03 0.12 -0.04 3.22 3.30 2nwnB1 GLY 5 H 0.04 0.08 0.15 -0.55 8.43 8.16 2nwnB1 GLY 5 HA2 0.03 0.01 0.35 -0.51 4.01 3.89 2nwnB1 GLY 5 HA3 0.02 0.24 0.85 -0.51 4.01 4.61 2nwnB1 LEU 6 H -0.04 0.32 -0.13 -0.55 8.37 7.98 2nwnB1 LEU 6 HA -0.83 0.26 0.98 -0.75 4.35 4.01 2nwnB1 LEU 6 HB2 -0.14 0.07 -0.05 -0.04 1.64 1.48 2nwnB1 LEU 6 HB3 -0.20 -0.05 0.15 -0.04 1.64 1.49 2nwnB1 LEU 6 HG -0.18 -0.03 -0.33 -0.04 1.64 1.05 2nwnB1 LEU 6 HD13 -0.20 0.00 -0.04 -0.04 0.93 0.66 2nwnB1 LEU 6 HD23 -0.48 0.02 -0.02 -0.04 0.89 0.38 2nwnB1 GLU 7 H 0.05 -0.06 -0.03 -0.55 8.60 8.01 2nwnB1 GLU 7 HA 0.05 0.12 0.52 -0.75 4.29 4.23 2nwnB1 GLU 7 HB2 0.05 0.03 -0.01 -0.04 2.09 2.13 2nwnB1 GLU 7 HB3 0.04 0.06 0.07 -0.04 1.99 2.12 2nwnB1 GLU 7 HG2 0.08 0.02 0.02 -0.04 2.34 2.42 2nwnB1 GLU 7 HG3 0.05 0.04 -0.01 -0.04 2.34 2.39 2nwnB1 ASN 8 H 0.06 0.13 0.16 -0.55 8.53 8.34 2nwnB1 ASN 8 HA 0.03 0.02 0.29 -0.75 4.76 4.35 2nwnB1 ASN 8 HB2 0.03 -0.05 -0.09 -0.04 2.88 2.72 2nwnB1 ASN 8 HB3 0.03 0.17 -0.05 -0.04 2.79 2.90 2nwnB1 ASN 8 HD21 -0.03 -0.02 0.04 -0.04 7.03 6.98 2nwnB1 ASN 8 HD22 -0.03 0.02 0.05 -0.04 7.74 7.74 2nwnB1 HIS 9 H 0.15 0.20 -0.18 -0.55 8.41 8.04 2nwnB1 HIS 9 HA -0.01 0.16 0.88 -0.75 4.63 4.91 2nwnB1 HIS 9 HB2 -0.02 0.27 0.07 -0.04 3.26 3.56 2nwnB1 HIS 9 HB3 -0.02 -0.16 -0.03 -0.04 3.20 2.95 2nwnB1 HIS 9 HD2 -0.01 -0.09 0.02 -0.04 6.97 6.85 2nwnB1 HIS 9 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 2nwnB1 ARG 10 H -0.03 0.20 0.10 -0.55 8.46 8.18 2nwnB1 ARG 10 HA 0.00 0.08 0.30 -0.75 4.34 3.96 2nwnB1 ARG 10 HB2 -0.02 0.03 0.10 -0.04 1.90 1.97 2nwnB1 ARG 10 HB3 -0.01 -0.05 0.14 -0.04 1.80 1.84 2nwnB1 ARG 10 HG2 0.00 0.01 -0.26 -0.04 1.67 1.38 2nwnB1 ARG 10 HG3 -0.00 0.03 -0.07 -0.04 1.67 1.58 2nwnB1 ARG 10 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2nwnB1 ARG 10 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.15 2nwnB1 MET 11 H 0.05 0.04 -0.17 -0.55 8.47 7.85 2nwnB1 MET 11 HA 0.01 0.05 0.33 -0.75 4.52 4.15 2nwnB1 MET 11 HB2 -0.00 0.03 0.03 -0.04 2.15 2.17 2nwnB1 MET 11 HB3 0.02 -0.04 0.08 -0.04 2.03 2.05 2nwnB1 MET 11 HG2 0.07 -0.09 -0.05 -0.04 2.63 2.52 2nwnB1 MET 11 HG3 -0.00 0.12 -0.21 -0.04 2.56 2.42 2nwnB1 MET 11 HE3 -0.07 0.02 -0.08 -0.04 2.10 1.93 2nwnB1 CYS 12 H 0.04 0.16 -0.43 -0.55 8.50 7.72 2nwnB1 CYS 12 HA -0.03 0.08 0.32 -0.75 4.58 4.20 2nwnB1 CYS 12 HB2 0.02 0.11 0.14 -0.04 2.97 3.20 2nwnB1 CYS 12 HB3 -0.02 -0.02 0.09 -0.04 2.97 2.98