============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 4 0.840 22.204 17.929 93.671 -99.200 -91.000 PHE 6 1.000 17.311 22.566 93.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n5aL1 LYS 1 HA 0.00 -0.12 0.23 -0.75 4.32 3.68 1n5aL1 LYS 1 HB2 0.00 -0.04 0.05 -0.04 1.87 1.84 1n5aL1 LYS 1 HB3 -0.00 0.09 -0.09 -0.04 1.79 1.75 1n5aL1 LYS 1 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.43 1n5aL1 LYS 1 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 1n5aL1 LYS 1 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1n5aL1 LYS 1 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.64 1n5aL1 LYS 1 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1n5aL1 LYS 1 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1n5aL1 ALA 2 H 0.01 0.04 0.10 -0.55 8.40 8.00 1n5aL1 ALA 2 HA 0.03 0.07 0.53 -0.75 4.34 4.21 1n5aL1 ALA 2 HB3 0.03 -0.00 0.11 -0.04 1.41 1.50 1n5aL1 VAL 3 H 0.05 0.06 0.17 -0.55 8.24 7.97 1n5aL1 VAL 3 HA 0.10 0.12 0.51 -0.75 4.13 4.11 1n5aL1 VAL 3 HB 0.06 0.04 0.08 -0.04 2.12 2.26 1n5aL1 VAL 3 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 1n5aL1 VAL 3 HG23 0.09 0.00 -0.07 -0.04 0.95 0.94 1n5aL1 TYR 4 H 0.19 0.22 0.12 -0.55 8.29 8.27 1n5aL1 TYR 4 HA -0.03 0.03 0.87 -0.75 4.56 4.66 1n5aL1 TYR 4 HB2 -0.04 0.08 -0.22 -0.04 3.06 2.84 1n5aL1 TYR 4 HB3 -0.04 -0.01 -0.14 -0.04 2.98 2.76 1n5aL1 TYR 4 HD2 -0.10 -0.04 0.02 -0.04 7.15 7.00 1n5aL1 TYR 4 HE2 -0.18 -0.04 -0.02 -0.04 6.85 6.57 1n5aL1 ASN 5 H -0.22 0.10 0.11 -0.55 8.53 7.98 1n5aL1 ASN 5 HA -0.03 0.03 0.06 -0.75 4.76 4.07 1n5aL1 ASN 5 HB2 -0.12 0.02 0.01 -0.04 2.88 2.75 1n5aL1 ASN 5 HB3 -0.03 0.00 -0.01 -0.04 2.79 2.71 1n5aL1 ASN 5 HD21 -0.00 0.00 -0.03 -0.04 7.03 6.96 1n5aL1 ASN 5 HD22 -0.02 0.01 -0.02 -0.04 7.74 7.66 1n5aL1 PHE 6 H 0.17 0.08 0.05 -0.55 8.34 8.08 1n5aL1 PHE 6 HA -0.16 0.23 0.82 -0.75 4.62 4.75 1n5aL1 PHE 6 HB2 -0.05 0.04 0.23 -0.04 3.15 3.33 1n5aL1 PHE 6 HB3 -0.05 -0.20 0.29 -0.04 3.06 3.06 1n5aL1 PHE 6 HD2 -0.04 -0.05 0.01 -0.04 7.28 7.16 1n5aL1 PHE 6 HE2 0.02 -0.01 0.00 -0.04 7.38 7.35 1n5aL1 PHE 6 HZ 0.05 -0.01 -0.00 -0.04 7.32 7.31 1n5aL1 ALA 7 H 0.26 0.08 0.15 -0.55 8.40 8.34 1n5aL1 ALA 7 HA 0.05 0.03 0.53 -0.75 4.34 4.20 1n5aL1 ALA 7 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 1n5aL1 THR 8 H 0.01 0.06 0.17 -0.55 8.28 7.97 1n5aL1 THR 8 HA -0.00 0.11 0.39 -0.75 4.39 4.13 1n5aL1 THR 8 HB -0.00 -0.12 0.14 -0.04 4.32 4.29 1n5aL1 THR 8 HG23 -0.02 0.02 0.05 -0.04 1.22 1.23 1n5aL1 MET 9 H -0.00 0.12 0.04 -0.55 8.47 8.08 1n5aL1 MET 9 HA 0.00 0.26 0.32 -0.75 4.52 4.35 1n5aL1 MET 9 HB2 0.00 -0.01 0.09 -0.04 2.15 2.20 1n5aL1 MET 9 HB3 0.00 0.03 0.06 -0.04 2.03 2.08 1n5aL1 MET 9 HG2 0.00 0.03 -0.03 -0.04 2.63 2.59 1n5aL1 MET 9 HG3 0.00 -0.01 -0.08 -0.04 2.56 2.43 1n5aL1 MET 9 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05