============================================================================= 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 -9.977 -0.070 3.857 -99.200 -91.000 PHE 6 1.000 -18.552 -2.644 3.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n5aC1 LYS 1 HA 0.02 -0.10 0.21 -0.75 4.32 3.70 1n5aC1 LYS 1 HB2 0.02 -0.03 0.02 -0.04 1.87 1.84 1n5aC1 LYS 1 HB3 0.04 0.07 -0.12 -0.04 1.79 1.74 1n5aC1 LYS 1 HG2 0.02 -0.03 0.05 -0.04 1.46 1.47 1n5aC1 LYS 1 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 1n5aC1 LYS 1 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1n5aC1 LYS 1 HD3 0.03 0.00 -0.02 -0.04 1.68 1.66 1n5aC1 LYS 1 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 1n5aC1 LYS 1 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1n5aC1 ALA 2 H 0.04 0.07 0.10 -0.55 8.40 8.05 1n5aC1 ALA 2 HA 0.03 0.10 0.66 -0.75 4.34 4.38 1n5aC1 ALA 2 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 1n5aC1 VAL 3 H 0.04 0.07 0.18 -0.55 8.24 7.98 1n5aC1 VAL 3 HA 0.04 0.08 0.44 -0.75 4.13 3.94 1n5aC1 VAL 3 HB 0.01 0.04 0.10 -0.04 2.12 2.23 1n5aC1 VAL 3 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 1n5aC1 VAL 3 HG23 -0.02 0.00 -0.11 -0.04 0.95 0.78 1n5aC1 TYR 4 H -0.09 0.21 0.12 -0.55 8.29 7.98 1n5aC1 TYR 4 HA 0.02 0.09 0.83 -0.75 4.56 4.75 1n5aC1 TYR 4 HB2 0.01 -0.00 0.09 -0.04 3.06 3.12 1n5aC1 TYR 4 HB3 0.02 0.08 -0.29 -0.04 2.98 2.74 1n5aC1 TYR 4 HD2 0.02 0.10 -0.08 -0.04 7.15 7.15 1n5aC1 TYR 4 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.82 1n5aC1 ASN 5 H 0.12 0.10 0.06 -0.55 8.53 8.26 1n5aC1 ASN 5 HA 0.04 0.02 0.33 -0.75 4.76 4.40 1n5aC1 ASN 5 HB2 0.06 0.00 0.03 -0.04 2.88 2.94 1n5aC1 ASN 5 HB3 0.06 0.05 -0.06 -0.04 2.79 2.81 1n5aC1 ASN 5 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 1n5aC1 ASN 5 HD22 0.03 0.00 -0.03 -0.04 7.74 7.71 1n5aC1 PHE 6 H 0.17 0.06 0.07 -0.55 8.34 8.08 1n5aC1 PHE 6 HA 0.00 0.18 0.72 -0.75 4.62 4.78 1n5aC1 PHE 6 HB2 -0.06 0.04 0.11 -0.04 3.15 3.21 1n5aC1 PHE 6 HB3 -0.02 -0.04 0.27 -0.04 3.06 3.22 1n5aC1 PHE 6 HD2 -0.02 -0.07 0.09 -0.04 7.28 7.24 1n5aC1 PHE 6 HE2 -0.00 0.00 0.02 -0.04 7.38 7.35 1n5aC1 PHE 6 HZ 0.00 -0.00 0.00 -0.04 7.32 7.28 1n5aC1 ALA 7 H 0.67 0.07 0.15 -0.55 8.40 8.74 1n5aC1 ALA 7 HA -0.10 0.03 0.57 -0.75 4.34 4.09 1n5aC1 ALA 7 HB3 0.19 0.01 0.12 -0.04 1.41 1.69 1n5aC1 THR 8 H -0.01 0.06 0.15 -0.55 8.28 7.93 1n5aC1 THR 8 HA 0.02 0.11 0.41 -0.75 4.39 4.17 1n5aC1 THR 8 HB 0.01 -0.09 0.13 -0.04 4.32 4.32 1n5aC1 THR 8 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 1n5aC1 MET 9 H 0.02 0.11 0.04 -0.55 8.47 8.09 1n5aC1 MET 9 HA 0.02 0.24 0.42 -0.75 4.52 4.45 1n5aC1 MET 9 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 1n5aC1 MET 9 HB3 0.01 0.03 0.06 -0.04 2.03 2.10 1n5aC1 MET 9 HG2 0.02 0.06 -0.06 -0.04 2.63 2.61 1n5aC1 MET 9 HG3 0.02 -0.05 0.05 -0.04 2.56 2.54 1n5aC1 MET 9 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06