============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 4 0.840 94.344 -8.601 1.906 -99.200 -91.000 HIS 5 0.900 96.693 -14.014 8.295 -99.200 -91.000 PHE 6 1.000 90.847 -8.980 12.271 -99.200 -91.000 HIS 10 0.900 93.932 -8.223 22.028 -99.200 -91.000 HIS 12 0.900 95.484 -2.612 31.641 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h15C1 GLY 628 HA2 -0.08 -0.04 0.11 -0.51 4.01 3.48 1h15C1 GLY 628 HA3 -0.05 -0.06 0.18 -0.51 4.01 3.57 1h15C1 GLY 629 H -0.08 0.16 0.09 -0.55 8.43 8.06 1h15C1 GLY 629 HA2 -0.05 0.00 0.27 -0.51 4.01 3.72 1h15C1 GLY 629 HA3 -0.10 0.20 0.94 -0.51 4.01 4.54 1h15C1 VAL 630 H -0.12 0.27 0.13 -0.55 8.24 7.98 1h15C1 VAL 630 HA -0.05 0.13 0.88 -0.75 4.13 4.34 1h15C1 VAL 630 HB 0.05 -0.03 0.03 -0.04 2.12 2.13 1h15C1 VAL 630 HG13 0.14 0.01 -0.13 -0.04 0.97 0.95 1h15C1 VAL 630 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.74 1h15C1 TYR 631 H 0.14 0.12 0.11 -0.55 8.29 8.12 1h15C1 TYR 631 HA 0.01 0.09 0.60 -0.75 4.56 4.51 1h15C1 TYR 631 HB2 0.07 -0.02 0.10 -0.04 3.06 3.17 1h15C1 TYR 631 HB3 0.09 0.07 -0.08 -0.04 2.98 3.02 1h15C1 TYR 631 HD2 0.02 0.00 0.02 -0.04 7.15 7.15 1h15C1 TYR 631 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1h15C1 HIS 632 H 0.26 0.17 0.20 -0.55 8.41 8.49 1h15C1 HIS 632 HA 0.10 0.17 0.87 -0.75 4.63 5.02 1h15C1 HIS 632 HB2 0.05 -0.03 0.09 -0.04 3.26 3.34 1h15C1 HIS 632 HB3 -0.02 0.01 -0.04 -0.04 3.20 3.11 1h15C1 HIS 632 HD2 0.05 0.08 -0.59 -0.04 6.97 6.46 1h15C1 HIS 632 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1h15C1 PHE 633 H -0.10 0.26 0.14 -0.55 8.34 8.08 1h15C1 PHE 633 HA 0.05 0.15 0.93 -0.75 4.62 5.00 1h15C1 PHE 633 HB2 0.01 0.05 0.03 -0.04 3.15 3.20 1h15C1 PHE 633 HB3 0.03 -0.01 -0.12 -0.04 3.06 2.93 1h15C1 PHE 633 HD2 0.02 0.15 -0.14 -0.04 7.28 7.26 1h15C1 PHE 633 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.27 1h15C1 PHE 633 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 1h15C1 VAL 634 H 0.09 0.11 0.11 -0.55 8.24 8.00 1h15C1 VAL 634 HA -0.11 0.06 0.49 -0.75 4.13 3.81 1h15C1 VAL 634 HB 0.04 -0.00 -0.00 -0.04 2.12 2.11 1h15C1 VAL 634 HG13 0.01 0.04 0.03 -0.04 0.97 1.01 1h15C1 VAL 634 HG23 0.03 0.00 0.05 -0.04 0.95 0.99 1h15C1 LYS 635 H -0.09 0.11 0.17 -0.55 8.42 8.06 1h15C1 LYS 635 HA 0.09 0.17 0.84 -0.75 4.32 4.67 1h15C1 LYS 635 HB2 -0.14 -0.03 0.07 -0.04 1.87 1.73 1h15C1 LYS 635 HB3 -0.18 0.06 0.01 -0.04 1.79 1.64 1h15C1 LYS 635 HG2 0.08 0.03 -0.05 -0.04 1.46 1.47 1h15C1 LYS 635 HG3 -0.40 0.03 -0.03 -0.04 1.46 1.03 1h15C1 LYS 635 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 1h15C1 LYS 635 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1h15C1 LYS 635 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1h15C1 LYS 635 HE3 -0.31 0.02 0.02 -0.04 2.99 2.68 1h15C1 LYS 636 H -0.06 0.14 0.15 -0.55 8.42 8.09 1h15C1 LYS 636 HA -0.07 0.10 0.65 -0.75 4.32 4.25 1h15C1 LYS 636 HB2 -0.01 0.03 0.05 -0.04 1.87 1.89 1h15C1 LYS 636 HB3 -0.04 -0.02 0.13 -0.04 1.79 1.83 1h15C1 LYS 636 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.35 1h15C1 LYS 636 HG3 -0.01 -0.02 -0.31 -0.04 1.46 1.07 1h15C1 LYS 636 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1h15C1 LYS 636 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.63 1h15C1 LYS 636 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1h15C1 LYS 636 HE3 0.02 -0.01 -0.13 -0.04 2.99 2.84 1h15C1 HIS 637 H 0.03 0.24 0.19 -0.55 8.41 8.32 1h15C1 HIS 637 HA 0.03 0.14 0.90 -0.75 4.63 4.95 1h15C1 HIS 637 HB2 0.02 -0.01 0.09 -0.04 3.26 3.32 1h15C1 HIS 637 HB3 0.02 0.04 -0.01 -0.04 3.20 3.21 1h15C1 HIS 637 HD2 0.00 0.03 -0.05 -0.04 6.97 6.91 1h15C1 HIS 637 HE1 0.00 -0.01 -0.06 -0.04 7.75 7.64 1h15C1 VAL 638 H 0.11 0.18 0.14 -0.55 8.24 8.12 1h15C1 VAL 638 HA 0.09 0.23 0.99 -0.75 4.13 4.68 1h15C1 VAL 638 HB 0.04 0.01 -0.07 -0.04 2.12 2.06 1h15C1 VAL 638 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.90 1h15C1 VAL 638 HG23 0.03 0.00 -0.06 -0.04 0.95 0.88 1h15C1 HIS 639 H 0.11 0.20 0.07 -0.55 8.41 8.25 1h15C1 HIS 639 HA 0.02 0.16 0.87 -0.75 4.63 4.92 1h15C1 HIS 639 HB2 0.02 0.05 -0.15 -0.04 3.26 3.14 1h15C1 HIS 639 HB3 0.02 -0.02 0.08 -0.04 3.20 3.23 1h15C1 HIS 639 HD2 0.01 -0.04 -0.10 -0.04 6.97 6.79 1h15C1 HIS 639 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.65 1h15C1 GLU 640 H -0.12 0.16 0.07 -0.55 8.60 8.16 1h15C1 GLU 640 HA -0.15 0.08 0.62 -0.75 4.29 4.08 1h15C1 GLU 640 HB2 -0.06 -0.02 0.05 -0.04 2.09 2.02 1h15C1 GLU 640 HB3 -0.09 -0.01 0.12 -0.04 1.99 1.97 1h15C1 GLU 640 HG2 -0.09 0.05 -0.27 -0.04 2.34 1.99 1h15C1 GLU 640 HG3 -0.07 0.02 0.02 -0.04 2.34 2.27 1h15C1 SER 641 H -0.15 0.18 0.10 -0.55 8.46 8.04 1h15C1 SER 641 HA -0.17 0.25 0.70 -0.75 4.49 4.51 1h15C1 SER 641 HB2 -0.02 0.01 0.05 -0.04 3.95 3.95 1h15C1 SER 641 HB3 -0.14 0.06 -0.13 -0.04 3.93 3.68