============================================================================= 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 4 1.040 21.310 -14.831 -8.402 -99.200 -91.000 TRP6 4 1.020 19.807 -15.360 -6.661 -99.200 -91.000 PHE 7 1.000 25.021 -10.294 -1.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vj0P1 PRO 2 HA -0.37 -0.15 0.26 -0.51 4.44 3.67 2vj0P1 PRO 2 HB2 -1.26 -0.01 -0.04 -0.04 2.28 0.93 2vj0P1 PRO 2 HB3 -0.38 0.01 0.05 -0.04 2.02 1.66 2vj0P1 PRO 2 HG2 -0.75 -0.01 0.02 -0.04 2.03 1.24 2vj0P1 PRO 2 HG3 -0.43 -0.02 0.04 -0.04 2.03 1.58 2vj0P1 PRO 2 HD2 -2.86 -0.01 0.03 -0.04 3.68 0.81 2vj0P1 PRO 2 HD3 -0.77 -0.02 0.03 -0.04 3.65 2.85 2vj0P1 LYS 3 H -0.18 0.06 0.10 -0.55 8.42 7.85 2vj0P1 GLY 4 H 0.02 0.14 0.08 -0.55 8.43 8.12 2vj0P1 GLY 4 HA2 0.07 -0.02 0.32 -0.51 4.01 3.88 2vj0P1 GLY 4 HA3 0.11 0.18 0.69 -0.51 4.01 4.48 2vj0P1 TRP 5 H 0.16 0.32 -0.39 -0.55 7.97 7.52 2vj0P1 TRP 5 HA -0.01 0.07 0.69 -0.75 4.62 4.62 2vj0P1 TRP 5 HB2 0.00 0.08 0.04 -0.04 3.23 3.31 2vj0P1 TRP 5 HB3 0.02 0.13 -0.01 -0.04 3.23 3.32 2vj0P1 TRP 5 HD1 0.01 -0.07 -0.40 -0.04 7.22 6.71 2vj0P1 TRP 5 HE1 0.01 -0.04 -0.05 -0.04 10.20 10.09 2vj0P1 TRP 5 HE3 0.08 0.02 -0.00 -0.04 7.59 7.64 2vj0P1 TRP 5 HZ2 0.02 -0.03 -0.00 -0.04 7.44 7.38 2vj0P1 TRP 5 HZ3 0.05 -0.04 0.00 -0.04 7.13 7.10 2vj0P1 TRP 5 HH2 0.02 -0.04 0.00 -0.04 7.19 7.14 2vj0P1 VAL 6 H 0.06 0.11 0.16 -0.55 8.24 8.02 2vj0P1 VAL 6 HA -0.09 0.01 0.63 -0.75 4.13 3.92 2vj0P1 VAL 6 HB -0.06 -0.03 0.14 -0.04 2.12 2.14 2vj0P1 VAL 6 HG13 -0.40 0.00 -0.10 -0.04 0.97 0.43 2vj0P1 VAL 6 HG23 -0.03 0.00 0.08 -0.04 0.95 0.96 2vj0P1 THR 7 H -0.27 0.11 0.19 -0.55 8.28 7.77 2vj0P1 THR 7 HA -0.33 0.21 0.80 -0.75 4.39 4.31 2vj0P1 THR 7 HB -0.06 -0.15 0.11 -0.04 4.32 4.17 2vj0P1 THR 7 HG23 0.01 0.08 -0.10 -0.04 1.22 1.16 2vj0P1 PHE 8 H 0.03 0.10 0.10 -0.55 8.34 8.02 2vj0P1 PHE 8 HA 0.02 0.24 0.80 -0.75 4.62 4.94 2vj0P1 PHE 8 HB2 0.03 -0.01 0.04 -0.04 3.15 3.17 2vj0P1 PHE 8 HB3 0.02 0.02 0.12 -0.04 3.06 3.18 2vj0P1 PHE 8 HD2 0.04 -0.01 -0.06 -0.04 7.28 7.21 2vj0P1 PHE 8 HE2 0.03 0.02 -0.07 -0.04 7.38 7.32 2vj0P1 PHE 8 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.14 2vj0P1 GLU 9 H 0.02 0.04 -0.09 -0.55 8.60 8.02 2vj0P1 GLU 9 HA 0.07 0.17 0.30 -0.75 4.29 4.07 2vj0P1 GLU 9 HB2 0.01 0.00 0.06 -0.04 2.09 2.13 2vj0P1 GLU 9 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 2vj0P1 GLU 9 HG2 0.03 0.04 0.01 -0.04 2.34 2.37 2vj0P1 GLU 9 HG3 0.05 0.05 -0.03 -0.04 2.34 2.37