============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 2 1.040 -3.925 -5.510 -4.487 -99.200 -91.000 TRP6 2 1.020 -6.227 -4.877 -4.745 -99.200 -91.000 TYR 4 0.840 5.435 -3.095 -13.278 -99.200 -91.000 HIS 5 0.900 2.656 -8.761 -9.467 -99.200 -91.000 HIS 7 0.900 3.625 -11.092 -15.754 -99.200 -91.000 PHE 12 1.000 2.390 -22.818 -21.173 -99.200 -91.000 TRP 13 1.040 8.765 -24.306 -25.639 -99.200 -91.000 TRP6 13 1.020 6.792 -23.787 -26.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA20 ASP 1 HA -0.35 -0.04 0.17 -0.75 4.63 3.65 2jqcA20 ASP 1 HB2 -0.04 -0.02 -0.06 -0.04 2.71 2.56 2jqcA20 ASP 1 HB3 -0.07 -0.01 -0.09 -0.04 2.70 2.50 2jqcA20 TRP 2 H -0.17 0.11 0.02 -0.55 7.97 7.39 2jqcA20 TRP 2 HA 0.02 0.10 0.58 -0.75 4.62 4.58 2jqcA20 TRP 2 HB2 0.03 -0.03 0.21 -0.04 3.23 3.41 2jqcA20 TRP 2 HB3 0.04 0.04 0.14 -0.04 3.23 3.41 2jqcA20 TRP 2 HD1 -0.02 0.05 -0.06 -0.04 7.22 7.16 2jqcA20 TRP 2 HE1 -0.01 0.01 -0.02 -0.04 10.20 10.13 2jqcA20 TRP 2 HE3 0.02 -0.00 0.05 -0.04 7.59 7.61 2jqcA20 TRP 2 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 2jqcA20 TRP 2 HZ3 0.01 -0.01 0.02 -0.04 7.13 7.11 2jqcA20 TRP 2 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqcA20 GLU 3 H 0.18 0.47 0.11 -0.55 8.60 8.81 2jqcA20 GLU 3 HA 0.16 0.08 0.46 -0.75 4.29 4.24 2jqcA20 GLU 3 HB2 0.13 -0.09 0.05 -0.04 2.09 2.14 2jqcA20 GLU 3 HB3 0.10 0.06 0.02 -0.04 1.99 2.13 2jqcA20 GLU 3 HG2 0.12 0.14 0.07 -0.04 2.34 2.63 2jqcA20 GLU 3 HG3 0.14 -0.08 -0.32 -0.04 2.34 2.04 2jqcA20 TYR 4 H 0.23 0.13 0.05 -0.55 8.29 8.15 2jqcA20 TYR 4 HA 0.05 0.13 0.58 -0.75 4.56 4.56 2jqcA20 TYR 4 HB2 0.03 -0.01 0.12 -0.04 3.06 3.17 2jqcA20 TYR 4 HB3 0.03 -0.03 0.20 -0.04 2.98 3.14 2jqcA20 TYR 4 HD2 -0.01 -0.02 0.04 -0.04 7.15 7.12 2jqcA20 TYR 4 HE2 -0.05 -0.02 0.00 -0.04 6.85 6.74 2jqcA20 HIS 5 H 0.18 0.51 0.05 -0.55 8.41 8.61 2jqcA20 HIS 5 HA -0.03 0.04 0.40 -0.75 4.63 4.28 2jqcA20 HIS 5 HB2 -0.02 -0.03 0.01 -0.04 3.26 3.19 2jqcA20 HIS 5 HB3 0.02 0.06 0.03 -0.04 3.20 3.26 2jqcA20 HIS 5 HD2 0.00 0.21 0.09 -0.04 6.97 7.23 2jqcA20 HIS 5 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.66 2jqcA20 ALA 6 H 0.04 0.11 0.06 -0.55 8.40 8.07 2jqcA20 ALA 6 HA -0.16 0.12 0.44 -0.75 4.34 3.98 2jqcA20 ALA 6 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 2jqcA20 HIS 7 H -0.33 0.42 0.21 -0.55 8.41 8.16 2jqcA20 HIS 7 HA -0.09 0.03 0.46 -0.75 4.63 4.28 2jqcA20 HIS 7 HB2 -0.39 -0.00 0.10 -0.04 3.26 2.93 2jqcA20 HIS 7 HB3 -0.26 -0.03 0.13 -0.04 3.20 2.99 2jqcA20 HIS 7 HD2 -0.05 -0.08 -0.18 -0.04 6.97 6.61 2jqcA20 HIS 7 HE1 -0.02 -0.05 0.00 -0.04 7.75 7.64 2jqcA20 PRO 8 HA -0.09 0.07 0.34 -0.51 4.44 4.24 2jqcA20 PRO 8 HB2 -0.11 0.05 0.02 -0.04 2.28 2.21 2jqcA20 PRO 8 HB3 -0.09 0.04 0.12 -0.04 2.02 2.05 2jqcA20 PRO 8 HG2 -0.36 0.00 0.04 -0.04 2.03 1.67 2jqcA20 PRO 8 HG3 -0.13 0.04 0.07 -0.04 2.03 1.96 2jqcA20 PRO 8 HD2 -0.64 0.06 0.21 -0.04 3.68 3.27 2jqcA20 PRO 8 HD3 -0.12 0.18 0.23 -0.04 3.65 3.90 2jqcA20 LYS 9 H -0.04 0.12 0.11 -0.55 8.42 8.05 2jqcA20 LYS 9 HA 0.02 0.22 0.43 -0.75 4.32 4.22 2jqcA20 LYS 9 HB2 0.01 0.09 0.07 -0.04 1.87 2.00 2jqcA20 LYS 9 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 2jqcA20 LYS 9 HG2 0.03 -0.25 -0.06 -0.04 1.46 1.13 2jqcA20 LYS 9 HG3 0.02 0.09 0.05 -0.04 1.46 1.58 2jqcA20 LYS 9 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.58 2jqcA20 LYS 9 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2jqcA20 LYS 9 HE2 0.01 0.03 -0.00 -0.04 2.99 2.99 2jqcA20 LYS 9 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2jqcA20 ASN 11 H 0.05 0.18 0.12 -0.55 8.53 8.33 2jqcA20 ASN 11 HA 0.09 0.01 0.30 -0.75 4.76 4.41 2jqcA20 ASN 11 HB2 0.01 0.02 0.07 -0.04 2.88 2.94 2jqcA20 ASN 11 HB3 0.04 -0.02 -0.11 -0.04 2.79 2.65 2jqcA20 ASN 11 HD21 0.04 -0.01 -0.20 -0.04 7.03 6.82 2jqcA20 ASN 11 HD22 0.03 0.03 -0.10 -0.04 7.74 7.65 2jqcA20 SER 12 H 0.09 0.34 0.33 -0.55 8.46 8.66 2jqcA20 SER 12 HA 0.10 0.06 0.35 -0.75 4.49 4.24 2jqcA20 SER 12 HB2 0.07 0.10 0.13 -0.04 3.95 4.20 2jqcA20 SER 12 HB3 0.05 -0.00 0.14 -0.04 3.93 4.07 2jqcA20 PHE 13 H 0.29 0.11 -0.37 -0.55 8.34 7.82 2jqcA20 PHE 13 HA 0.05 0.10 0.45 -0.75 4.62 4.47 2jqcA20 PHE 13 HB2 0.07 -0.01 0.02 -0.04 3.15 3.19 2jqcA20 PHE 13 HB3 0.16 -0.00 -0.06 -0.04 3.06 3.13 2jqcA20 PHE 13 HD2 0.14 -0.00 -0.08 -0.04 7.28 7.29 2jqcA20 PHE 13 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 2jqcA20 PHE 13 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 2jqcA20 TRP 14 H 0.36 0.41 -0.36 -0.55 7.97 7.84 2jqcA20 TRP 14 HA -0.08 0.10 0.44 -0.75 4.62 4.33 2jqcA20 TRP 14 HB2 0.08 -0.03 0.09 -0.04 3.23 3.33 2jqcA20 TRP 14 HB3 0.02 0.01 0.03 -0.04 3.23 3.25 2jqcA20 TRP 14 HD1 0.00 -0.01 0.05 -0.04 7.22 7.22 2jqcA20 TRP 14 HE1 0.01 -0.02 0.03 -0.04 10.20 10.17 2jqcA20 TRP 14 HE3 0.20 -0.03 -0.07 -0.04 7.59 7.65 2jqcA20 TRP 14 HZ2 0.02 -0.01 0.01 -0.04 7.44 7.42 2jqcA20 TRP 14 HZ3 0.12 -0.01 -0.02 -0.04 7.13 7.18 2jqcA20 TRP 14 HH2 0.05 -0.01 -0.00 -0.04 7.19 7.18 2jqcA20 THR 15 H 0.04 0.32 -0.59 -0.55 8.28 7.50 2jqcA20 THR 15 HA -0.04 0.13 0.43 -0.75 4.39 4.15 2jqcA20 THR 15 HB 0.11 0.11 -0.28 -0.04 4.32 4.22 2jqcA20 THR 15 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.18