============================================================================= 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. TYR 3 0.840 97.397 31.446 26.415 -99.200 -91.000 PHE 5 1.000 96.296 31.857 21.229 -99.200 -91.000 TYR 6 0.840 91.802 39.383 27.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mwaP1 GLU 1 HA 0.03 -0.09 0.18 -0.75 4.29 3.66 1mwaP1 GLU 1 HB2 0.03 -0.06 0.08 -0.04 2.09 2.09 1mwaP1 GLU 1 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 1mwaP1 GLU 1 HG2 0.03 -0.05 -0.04 -0.04 2.34 2.24 1mwaP1 GLU 1 HG3 0.03 0.22 -0.30 -0.04 2.34 2.25 1mwaP1 GLN 2 H 0.05 0.02 0.08 -0.55 8.47 8.08 1mwaP1 GLN 2 HA 0.11 0.10 0.57 -0.75 4.36 4.39 1mwaP1 GLN 2 HB2 0.10 -0.02 0.10 -0.04 2.15 2.29 1mwaP1 GLN 2 HB3 0.09 -0.02 0.07 -0.04 2.02 2.12 1mwaP1 GLN 2 HG2 0.20 -0.04 0.04 -0.04 2.40 2.56 1mwaP1 GLN 2 HG3 0.24 0.35 -0.00 -0.04 2.39 2.94 1mwaP1 GLN 2 HE21 0.33 -0.02 0.04 -0.04 6.97 7.28 1mwaP1 GLN 2 HE22 0.24 0.00 0.04 -0.04 7.69 7.93 1mwaP1 TYR 3 H 0.20 0.08 0.16 -0.55 8.29 8.17 1mwaP1 TYR 3 HA -0.13 0.17 0.70 -0.75 4.56 4.55 1mwaP1 TYR 3 HB2 -0.22 0.05 0.04 -0.04 3.06 2.89 1mwaP1 TYR 3 HB3 -0.82 -0.05 0.01 -0.04 2.98 2.07 1mwaP1 TYR 3 HD2 -0.85 -0.03 -0.12 -0.04 7.15 6.10 1mwaP1 TYR 3 HE2 -0.16 -0.05 -0.02 -0.04 6.85 6.58 1mwaP1 LYS 4 H -0.90 0.19 0.10 -0.55 8.42 7.26 1mwaP1 LYS 4 HA -0.13 0.11 0.81 -0.75 4.32 4.35 1mwaP1 LYS 4 HB2 -0.38 -0.02 0.18 -0.04 1.87 1.61 1mwaP1 LYS 4 HB3 -0.25 0.06 0.06 -0.04 1.79 1.62 1mwaP1 LYS 4 HG2 -0.06 0.01 0.03 -0.04 1.46 1.40 1mwaP1 LYS 4 HG3 -0.10 0.01 -0.06 -0.04 1.46 1.27 1mwaP1 LYS 4 HD2 -0.08 0.01 0.01 -0.04 1.69 1.59 1mwaP1 LYS 4 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 1mwaP1 LYS 4 HE2 -0.08 0.02 0.00 -0.04 2.99 2.88 1mwaP1 LYS 4 HE3 -0.13 -0.01 0.03 -0.04 2.99 2.84 1mwaP1 PHE 5 H 0.26 0.15 0.05 -0.55 8.34 8.25 1mwaP1 PHE 5 HA 0.10 0.09 0.42 -0.75 4.62 4.48 1mwaP1 PHE 5 HB2 0.04 -0.01 0.02 -0.04 3.15 3.16 1mwaP1 PHE 5 HB3 0.09 0.00 -0.03 -0.04 3.06 3.08 1mwaP1 PHE 5 HD2 0.10 0.03 0.01 -0.04 7.28 7.38 1mwaP1 PHE 5 HE2 0.10 0.02 0.02 -0.04 7.38 7.47 1mwaP1 PHE 5 HZ 0.11 -0.01 0.01 -0.04 7.32 7.38 1mwaP1 TYR 6 H 0.33 0.20 0.08 -0.55 8.29 8.35 1mwaP1 TYR 6 HA 0.05 0.11 0.90 -0.75 4.56 4.86 1mwaP1 TYR 6 HB2 0.02 0.04 -0.04 -0.04 3.06 3.03 1mwaP1 TYR 6 HB3 0.08 -0.03 0.17 -0.04 2.98 3.16 1mwaP1 TYR 6 HD2 0.03 -0.02 0.04 -0.04 7.15 7.16 1mwaP1 TYR 6 HE2 0.01 -0.03 -0.00 -0.04 6.85 6.79 1mwaP1 SER 7 H -0.08 0.11 0.05 -0.55 8.46 8.00 1mwaP1 SER 7 HA -0.05 -0.04 0.30 -0.75 4.49 3.96 1mwaP1 SER 7 HB2 -0.24 0.05 -0.02 -0.04 3.95 3.70 1mwaP1 SER 7 HB3 -0.10 0.00 0.06 -0.04 3.93 3.85 1mwaP1 VAL 8 H -0.06 0.03 0.07 -0.55 8.24 7.72 1mwaP1 VAL 8 HA -0.06 0.23 0.43 -0.75 4.13 3.99 1mwaP1 VAL 8 HB -0.02 0.03 0.08 -0.04 2.12 2.17 1mwaP1 VAL 8 HG13 -0.00 0.01 0.01 -0.04 0.97 0.94 1mwaP1 VAL 8 HG23 -0.03 -0.01 0.07 -0.04 0.95 0.94