============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 3 1.040 0.231 -6.940 -1.159 -99.200 -91.000 TRP6 3 1.020 0.368 -5.884 -3.265 -99.200 -91.000 TRP 6 1.040 1.727 4.093 -1.542 -99.200 -91.000 TRP6 6 1.020 1.115 4.830 -3.699 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n7tB1 THR 301 HA -0.69 -0.01 0.18 -0.75 4.39 3.12 1n7tB1 THR 301 HB -0.13 -0.01 -0.03 -0.04 4.32 4.11 1n7tB1 THR 301 HG23 -0.18 -0.00 0.00 -0.04 1.22 0.99 1n7tB1 GLY 302 H -0.12 0.26 0.03 -0.55 8.43 8.05 1n7tB1 GLY 302 HA2 -0.18 0.09 0.59 -0.51 4.01 4.01 1n7tB1 GLY 302 HA3 -0.05 0.01 0.41 -0.51 4.01 3.87 1n7tB1 TRP 303 H -0.70 0.45 -0.22 -0.55 7.97 6.96 1n7tB1 TRP 303 HA -0.01 0.15 0.62 -0.75 4.62 4.64 1n7tB1 TRP 303 HB2 -0.02 -0.03 0.13 -0.04 3.23 3.27 1n7tB1 TRP 303 HB3 -0.01 0.06 -0.09 -0.04 3.23 3.16 1n7tB1 TRP 303 HD1 -0.00 0.00 -0.23 -0.04 7.22 6.95 1n7tB1 TRP 303 HE1 -0.00 0.07 -0.06 -0.04 10.20 10.16 1n7tB1 TRP 303 HE3 -0.05 -0.02 -0.40 -0.04 7.59 7.08 1n7tB1 TRP 303 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.36 1n7tB1 TRP 303 HZ3 -0.07 -0.04 -0.06 -0.04 7.13 6.92 1n7tB1 TRP 303 HH2 -0.03 -0.02 -0.03 -0.04 7.19 7.07 1n7tB1 GLU 304 H -0.22 0.16 0.15 -0.55 8.60 8.14 1n7tB1 GLU 304 HA 0.06 0.18 0.96 -0.75 4.29 4.73 1n7tB1 GLU 304 HB2 -0.42 0.01 -0.03 -0.04 2.09 1.61 1n7tB1 GLU 304 HB3 -0.36 0.03 -0.01 -0.04 1.99 1.61 1n7tB1 GLU 304 HG2 -0.52 0.13 0.18 -0.04 2.34 2.09 1n7tB1 GLU 304 HG3 -0.20 -0.04 0.08 -0.04 2.34 2.14 1n7tB1 THR 305 H -0.09 0.19 0.12 -0.55 8.28 7.95 1n7tB1 THR 305 HA 0.01 0.16 0.86 -0.75 4.39 4.67 1n7tB1 THR 305 HB -0.02 -0.02 0.06 -0.04 4.32 4.30 1n7tB1 THR 305 HG23 0.04 0.02 -0.11 -0.04 1.22 1.12 1n7tB1 TRP 306 H 0.22 0.21 0.10 -0.55 7.97 7.95 1n7tB1 TRP 306 HA -0.00 0.07 0.68 -0.75 4.62 4.62 1n7tB1 TRP 306 HB2 -0.02 0.02 0.17 -0.04 3.23 3.37 1n7tB1 TRP 306 HB3 -0.01 0.00 0.00 -0.04 3.23 3.18 1n7tB1 TRP 306 HD1 -0.05 0.05 -0.00 -0.04 7.22 7.18 1n7tB1 TRP 306 HE1 -0.08 0.02 -0.03 -0.04 10.20 10.07 1n7tB1 TRP 306 HE3 -0.01 -0.03 -0.01 -0.04 7.59 7.50 1n7tB1 TRP 306 HZ2 -0.05 0.01 -0.02 -0.04 7.44 7.34 1n7tB1 TRP 306 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.07 1n7tB1 TRP 306 HH2 -0.02 0.00 -0.01 -0.04 7.19 7.12 1n7tB1 VAL 307 H 0.10 0.19 0.09 -0.55 8.24 8.07 1n7tB1 VAL 307 HA 0.09 0.19 0.45 -0.75 4.13 4.10 1n7tB1 VAL 307 HB 0.05 0.02 0.06 -0.04 2.12 2.20 1n7tB1 VAL 307 HG13 0.02 0.02 -0.08 -0.04 0.97 0.90 1n7tB1 VAL 307 HG23 0.04 0.01 0.07 -0.04 0.95 1.03