============================================================================= 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 2 1.040 87.240 -12.335 11.924 -99.200 -91.000 TRP6 2 1.020 86.625 -10.250 10.917 -99.200 -91.000 HIS 7 0.900 103.676 -2.117 10.791 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2g35B1 SER 1 HA 0.04 -0.15 0.23 -0.75 4.49 3.86 2g35B1 SER 1 HB2 0.16 -0.03 -0.03 -0.04 3.95 4.00 2g35B1 SER 1 HB3 0.07 -0.03 0.06 -0.04 3.93 3.98 2g35B1 TRP 2 H -0.08 -0.00 0.07 -0.55 7.97 7.41 2g35B1 TRP 2 HA 0.00 -0.04 0.34 -0.75 4.62 4.17 2g35B1 TRP 2 HB2 0.00 0.08 -0.46 -0.04 3.23 2.81 2g35B1 TRP 2 HB3 0.00 -0.03 0.12 -0.04 3.23 3.27 2g35B1 TRP 2 HD1 0.00 -0.01 -0.09 -0.04 7.22 7.08 2g35B1 TRP 2 HE1 0.00 -0.01 -0.00 -0.04 10.20 10.14 2g35B1 TRP 2 HE3 0.00 -0.01 0.10 -0.04 7.59 7.64 2g35B1 TRP 2 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 2g35B1 TRP 2 HZ3 0.00 0.01 0.03 -0.04 7.13 7.13 2g35B1 TRP 2 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 2g35B1 VAL 3 H 0.52 0.17 0.10 -0.55 8.24 8.49 2g35B1 VAL 3 HA 0.12 0.25 0.50 -0.75 4.13 4.25 2g35B1 VAL 3 HB 0.07 0.12 -0.15 -0.04 2.12 2.12 2g35B1 VAL 3 HG13 0.12 -0.03 -0.04 -0.04 0.97 0.98 2g35B1 VAL 3 HG23 0.06 -0.00 0.01 -0.04 0.95 0.98 2g35B1 SER 5 H 0.01 0.18 0.12 -0.55 8.46 8.22 2g35B1 SER 5 HA 0.01 -0.04 0.23 -0.75 4.49 3.93 2g35B1 SER 5 HB2 0.01 -0.02 0.08 -0.04 3.95 3.98 2g35B1 SER 5 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 2g35B1 PRO 6 HA -0.04 0.09 0.41 -0.51 4.44 4.40 2g35B1 PRO 6 HB2 -0.05 0.01 -0.03 -0.04 2.28 2.16 2g35B1 PRO 6 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 2g35B1 PRO 6 HG2 -0.02 0.01 0.07 -0.04 2.03 2.04 2g35B1 PRO 6 HG3 -0.02 0.04 0.08 -0.04 2.03 2.10 2g35B1 PRO 6 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 2g35B1 PRO 6 HD3 -0.01 0.14 0.17 -0.04 3.65 3.91 2g35B1 LEU 7 H -0.04 -0.06 -0.40 -0.55 8.37 7.32 2g35B1 LEU 7 HA -0.18 -0.04 0.27 -0.75 4.35 3.65 2g35B1 LEU 7 HB2 -0.01 0.06 -0.07 -0.04 1.64 1.58 2g35B1 LEU 7 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 2g35B1 LEU 7 HG -0.03 -0.07 0.04 -0.04 1.64 1.53 2g35B1 LEU 7 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 2g35B1 LEU 7 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 2g35B1 HIS 8 H -0.19 -0.02 0.06 -0.55 8.41 7.72 2g35B1 HIS 8 HA -0.01 0.14 0.23 -0.75 4.63 4.24 2g35B1 HIS 8 HB2 -0.01 -0.02 0.08 -0.04 3.26 3.27 2g35B1 HIS 8 HB3 -0.01 0.03 0.08 -0.04 3.20 3.25 2g35B1 HIS 8 HD2 -0.01 0.03 0.02 -0.04 6.97 6.97 2g35B1 HIS 8 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71