============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 13 0.900 0.335 -8.720 -8.995 -99.200 -91.000 PHE 39 1.000 21.973 -7.438 -5.789 -99.200 -91.000 PHE 50 1.000 14.657 -2.077 2.671 -99.200 -91.000 TYR 54 0.840 6.417 3.789 0.098 -99.200 -91.000 TYR 61 0.840 2.923 16.318 9.006 -99.200 -91.000 PHE 63 1.000 1.378 11.592 -3.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u96A1 MET 1 HA -0.00 -0.13 0.24 -0.75 4.52 3.87 1u96A1 MET 1 HB2 -0.00 -0.04 0.06 -0.04 2.15 2.13 1u96A1 MET 1 HB3 -0.00 -0.02 0.07 -0.04 2.03 2.04 1u96A1 MET 1 HG2 -0.00 0.19 -0.22 -0.04 2.63 2.56 1u96A1 MET 1 HG3 -0.00 -0.06 0.01 -0.04 2.56 2.47 1u96A1 MET 1 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1u96A1 THR 2 H -0.00 0.02 0.08 -0.55 8.28 7.83 1u96A1 THR 2 HA -0.00 0.15 0.56 -0.75 4.39 4.35 1u96A1 THR 2 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 1u96A1 THR 2 HG23 -0.00 0.01 0.01 -0.04 1.22 1.19 1u96A1 GLU 3 H -0.00 0.24 0.15 -0.55 8.60 8.44 1u96A1 GLU 3 HA -0.00 0.10 0.64 -0.75 4.29 4.28 1u96A1 GLU 3 HB2 -0.00 0.15 -0.25 -0.04 2.09 1.95 1u96A1 GLU 3 HB3 -0.00 -0.02 -0.12 -0.04 1.99 1.81 1u96A1 GLU 3 HG2 -0.00 0.01 -0.17 -0.04 2.34 2.14 1u96A1 GLU 3 HG3 -0.00 -0.11 -0.28 -0.04 2.34 1.90 1u96A1 THR 4 H -0.00 0.14 0.10 -0.55 8.28 7.97 1u96A1 THR 4 HA -0.00 0.10 0.50 -0.75 4.39 4.23 1u96A1 THR 4 HB -0.00 0.03 0.03 -0.04 4.32 4.34 1u96A1 THR 4 HG23 -0.00 0.01 0.04 -0.04 1.22 1.22 1u96A1 ASP 5 H -0.00 0.17 0.10 -0.55 8.40 8.12 1u96A1 ASP 5 HA -0.00 0.14 0.64 -0.75 4.63 4.65 1u96A1 ASP 5 HB2 -0.00 0.03 -0.01 -0.04 2.71 2.69 1u96A1 ASP 5 HB3 -0.00 0.08 -0.17 -0.04 2.70 2.57 1u96A1 LYS 6 H -0.00 0.10 0.08 -0.55 8.42 8.04 1u96A1 LYS 6 HA -0.00 0.15 0.61 -0.75 4.32 4.33 1u96A1 LYS 6 HB2 -0.00 0.01 -0.33 -0.04 1.87 1.51 1u96A1 LYS 6 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.71 1u96A1 LYS 6 HG2 -0.00 0.03 0.08 -0.04 1.46 1.53 1u96A1 LYS 6 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.39 1u96A1 LYS 6 HD2 -0.00 -0.01 -0.16 -0.04 1.69 1.48 1u96A1 LYS 6 HD3 -0.00 -0.02 -0.19 -0.04 1.68 1.43 1u96A1 LYS 6 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.95 1u96A1 LYS 6 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1u96A1 LYS 7 H -0.00 0.04 0.13 -0.55 8.42 8.03 1u96A1 LYS 7 HA -0.00 0.05 0.44 -0.75 4.32 4.05 1u96A1 LYS 7 HB2 -0.00 0.00 0.12 -0.04 1.87 1.95 1u96A1 LYS 7 HB3 -0.00 -0.03 0.13 -0.04 1.79 1.84 1u96A1 LYS 7 HG2 -0.00 0.09 -0.30 -0.04 1.46 1.21 1u96A1 LYS 7 HG3 -0.00 0.01 0.02 -0.04 1.46 1.45 1u96A1 LYS 7 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.65 1u96A1 LYS 7 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1u96A1 LYS 7 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 1u96A1 LYS 7 HE3 -0.00 0.02 -0.08 -0.04 2.99 2.88 1u96A1 GLN 8 H -0.00 0.13 0.23 -0.55 8.47 8.28 1u96A1 GLN 8 HA -0.01 0.05 0.64 -0.75 4.36 4.28 1u96A1 GLN 8 HB2 -0.01 0.02 0.09 -0.04 2.15 2.22 1u96A1 GLN 8 HB3 -0.01 -0.05 -0.02 -0.04 2.02 1.90 1u96A1 GLN 8 HG2 -0.00 0.13 0.10 -0.04 2.40 2.58 1u96A1 GLN 8 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.35 1u96A1 GLN 8 HE21 -0.00 0.12 -0.01 -0.04 6.97 7.03 1u96A1 GLN 8 HE22 -0.00 -0.06 -0.09 -0.04 7.69 7.49 1u96A1 GLU 9 H -0.01 0.08 0.14 -0.55 8.60 8.26 1u96A1 GLU 9 HA -0.01 0.15 0.52 -0.75 4.29 4.19 1u96A1 GLU 9 HB2 -0.01 -0.14 0.15 -0.04 2.09 2.05 1u96A1 GLU 9 HB3 -0.01 0.04 -0.05 -0.04 1.99 1.93 1u96A1 GLU 9 HG2 -0.01 0.04 -0.03 -0.04 2.34 2.30 1u96A1 GLU 9 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 1u96A1 GLN 10 H -0.02 -0.02 0.05 -0.55 8.47 7.93 1u96A1 GLN 10 HA -0.03 -0.05 0.39 -0.75 4.36 3.91 1u96A1 GLN 10 HB2 -0.02 -0.08 -0.14 -0.04 2.15 1.86 1u96A1 GLN 10 HB3 -0.02 0.26 -0.05 -0.04 2.02 2.17 1u96A1 GLN 10 HG2 -0.03 -0.02 -0.04 -0.04 2.40 2.27 1u96A1 GLN 10 HG3 -0.05 0.08 -0.21 -0.04 2.39 2.18 1u96A1 GLN 10 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.86 1u96A1 GLN 10 HE22 -0.04 -0.03 -0.02 -0.04 7.69 7.57 1u96A1 GLU 11 H -0.04 0.03 0.08 -0.55 8.60 8.13 1u96A1 GLU 11 HA -0.04 0.19 0.69 -0.75 4.29 4.38 1u96A1 GLU 11 HB2 -0.04 0.03 0.03 -0.04 2.09 2.08 1u96A1 GLU 11 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.02 1u96A1 GLU 11 HG2 -0.02 0.05 -0.09 -0.04 2.34 2.24 1u96A1 GLU 11 HG3 -0.02 -0.13 -0.12 -0.04 2.34 2.03 1u96A1 ASN 12 H -0.04 0.08 0.07 -0.55 8.53 8.09 1u96A1 ASN 12 HA -0.17 0.20 0.62 -0.75 4.76 4.65 1u96A1 ASN 12 HB2 -0.01 -0.12 -0.10 -0.04 2.88 2.61 1u96A1 ASN 12 HB3 -0.03 0.04 -0.03 -0.04 2.79 2.73 1u96A1 ASN 12 HD21 -0.02 0.03 0.01 -0.04 7.03 7.02 1u96A1 ASN 12 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.71 1u96A1 HIS 13 H -0.12 0.10 0.03 -0.55 8.41 7.87 1u96A1 HIS 13 HA -0.00 0.12 0.41 -0.75 4.63 4.41 1u96A1 HIS 13 HB2 -0.00 -0.12 0.15 -0.04 3.26 3.25 1u96A1 HIS 13 HB3 -0.00 0.05 0.01 -0.04 3.20 3.21 1u96A1 HIS 13 HD2 -0.00 0.01 -0.01 -0.04 6.97 6.92 1u96A1 HIS 13 HE1 -0.00 0.04 0.01 -0.04 7.75 7.75 1u96A1 ALA 14 H 0.12 0.00 -0.04 -0.55 8.40 7.94 1u96A1 ALA 14 HA 0.04 0.27 0.90 -0.75 4.34 4.79 1u96A1 ALA 14 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 1u96A1 GLU 15 H 0.04 0.20 0.07 -0.55 8.60 8.37 1u96A1 GLU 15 HA 0.02 0.03 0.42 -0.75 4.29 4.00 1u96A1 GLU 15 HB2 0.01 -0.02 0.01 -0.04 2.09 2.05 1u96A1 GLU 15 HB3 0.01 0.21 -0.07 -0.04 1.99 2.11 1u96A1 GLU 15 HG2 0.02 -0.08 -0.18 -0.04 2.34 2.06 1u96A1 GLU 15 HG3 0.02 0.02 -0.06 -0.04 2.34 2.28 1u96A1 CYS 16 H 0.01 0.14 0.05 -0.55 8.50 8.15 1u96A1 CYS 16 HA 0.02 0.00 0.38 -0.75 4.58 4.22 1u96A1 CYS 16 HB2 0.02 0.01 -0.13 -0.04 2.97 2.83 1u96A1 CYS 16 HB3 0.02 0.24 0.01 -0.04 2.97 3.19 1u96A1 GLU 17 H 0.02 0.12 0.09 -0.55 8.60 8.28 1u96A1 GLU 17 HA 0.06 0.01 0.37 -0.75 4.29 3.97 1u96A1 GLU 17 HB2 0.03 0.11 0.09 -0.04 2.09 2.28 1u96A1 GLU 17 HB3 0.01 -0.07 0.11 -0.04 1.99 2.00 1u96A1 GLU 17 HG2 0.02 0.21 -0.09 -0.04 2.34 2.44 1u96A1 GLU 17 HG3 0.02 0.06 0.01 -0.04 2.34 2.38 1u96A1 ASP 18 H 0.03 -0.09 -0.22 -0.55 8.40 7.57 1u96A1 ASP 18 HA 0.03 -0.16 0.28 -0.75 4.63 4.03 1u96A1 ASP 18 HB2 0.03 0.03 -0.20 -0.04 2.71 2.53 1u96A1 ASP 18 HB3 0.02 0.28 0.01 -0.04 2.70 2.97 1u96A1 LYS 19 H 0.06 -0.03 0.13 -0.55 8.42 8.03 1u96A1 LYS 19 HA 0.10 -0.03 0.43 -0.75 4.32 4.07 1u96A1 LYS 19 HB2 0.04 0.30 0.12 -0.04 1.87 2.29 1u96A1 LYS 19 HB3 0.05 -0.01 0.03 -0.04 1.79 1.82 1u96A1 LYS 19 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 1u96A1 LYS 19 HG3 0.00 -0.05 -0.21 -0.04 1.46 1.16 1u96A1 LYS 19 HD2 -0.00 0.10 -0.04 -0.04 1.69 1.71 1u96A1 LYS 19 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 1u96A1 LYS 19 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.89 1u96A1 LYS 19 HE3 -0.06 -0.00 -0.02 -0.04 2.99 2.87 1u96A1 PRO 20 HA 0.04 0.12 0.42 -0.51 4.44 4.51 1u96A1 PRO 20 HB2 0.03 0.06 0.04 -0.04 2.28 2.37 1u96A1 PRO 20 HB3 0.00 0.01 0.00 -0.04 2.02 1.99 1u96A1 PRO 20 HG2 0.18 -0.19 0.11 -0.04 2.03 2.08 1u96A1 PRO 20 HG3 0.00 0.21 -0.05 -0.04 2.03 2.15 1u96A1 PRO 20 HD2 0.16 0.09 0.23 -0.04 3.68 4.11 1u96A1 PRO 20 HD3 0.09 -0.02 0.24 -0.04 3.65 3.92 1u96A1 LYS 21 H 0.19 0.06 -0.02 -0.55 8.42 8.10 1u96A1 LYS 21 HA 0.09 0.23 0.60 -0.75 4.32 4.49 1u96A1 LYS 21 HB2 0.12 0.01 0.12 -0.04 1.87 2.07 1u96A1 LYS 21 HB3 0.09 0.10 -0.08 -0.04 1.79 1.85 1u96A1 LYS 21 HG2 0.14 -0.08 -0.08 -0.04 1.46 1.39 1u96A1 LYS 21 HG3 0.41 -0.05 0.02 -0.04 1.46 1.80 1u96A1 LYS 21 HD2 0.08 0.04 -0.05 -0.04 1.69 1.71 1u96A1 LYS 21 HD3 0.12 -0.01 -0.03 -0.04 1.68 1.71 1u96A1 LYS 21 HE2 0.22 -0.05 0.02 -0.04 2.99 3.14 1u96A1 LYS 21 HE3 0.11 0.04 0.01 -0.04 2.99 3.11 1u96A1 PRO 22 HA 0.15 -0.09 0.36 -0.51 4.44 4.35 1u96A1 PRO 22 HB2 0.05 0.09 0.18 -0.04 2.28 2.56 1u96A1 PRO 22 HB3 0.09 -0.01 0.11 -0.04 2.02 2.17 1u96A1 PRO 22 HG2 0.06 0.09 -0.03 -0.04 2.03 2.10 1u96A1 PRO 22 HG3 0.08 0.00 0.01 -0.04 2.03 2.07 1u96A1 PRO 22 HD2 0.10 0.29 -0.50 -0.04 3.68 3.53 1u96A1 PRO 22 HD3 0.15 -0.01 -0.05 -0.04 3.65 3.71 1u96A1 CYS 23 H -0.31 -0.06 0.16 -0.55 8.50 7.75 1u96A1 CYS 23 HA -0.13 0.19 0.52 -0.75 4.58 4.40 1u96A1 CYS 23 HB2 -0.35 -0.18 0.29 -0.04 2.97 2.69 1u96A1 CYS 23 HB3 -0.62 0.13 0.20 -0.04 2.97 2.64 1u96A1 CYS 24 H -0.18 0.14 0.18 -0.55 8.50 8.10 1u96A1 CYS 24 HA -0.06 0.22 0.51 -0.75 4.58 4.50 1u96A1 CYS 24 HB2 -0.04 0.02 0.06 -0.04 2.97 2.97 1u96A1 CYS 24 HB3 -0.05 0.03 0.10 -0.04 2.97 3.01 1u96A1 VAL 25 H -0.21 0.02 -0.15 -0.55 8.24 7.35 1u96A1 VAL 25 HA -0.06 0.10 0.38 -0.75 4.13 3.80 1u96A1 VAL 25 HB -0.15 -0.03 0.09 -0.04 2.12 1.99 1u96A1 VAL 25 HG13 -0.12 -0.01 -0.25 -0.04 0.97 0.54 1u96A1 VAL 25 HG23 -0.02 0.04 0.07 -0.04 0.95 1.01 1u96A1 CYS 26 H -0.08 0.20 -0.75 -0.55 8.50 7.32 1u96A1 CYS 26 HA 0.05 0.08 0.88 -0.75 4.58 4.84 1u96A1 CYS 26 HB2 0.25 -0.04 -0.06 -0.04 2.97 3.08 1u96A1 CYS 26 HB3 0.07 0.02 -0.15 -0.04 2.97 2.87 1u96A1 LYS 27 H 0.06 0.04 0.07 -0.55 8.42 8.04 1u96A1 LYS 27 HA 0.03 0.14 0.55 -0.75 4.32 4.28 1u96A1 LYS 27 HB2 0.00 0.23 -0.20 -0.04 1.87 1.85 1u96A1 LYS 27 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 1u96A1 LYS 27 HG2 0.00 0.02 -0.02 -0.04 1.46 1.42 1u96A1 LYS 27 HG3 0.01 -0.09 -0.16 -0.04 1.46 1.18 1u96A1 LYS 27 HD2 0.01 -0.08 0.13 -0.04 1.69 1.71 1u96A1 LYS 27 HD3 0.00 0.13 0.07 -0.04 1.68 1.84 1u96A1 LYS 27 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 1u96A1 LYS 27 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.88 1u96A1 PRO 28 HA 0.03 0.14 0.45 -0.51 4.44 4.54 1u96A1 PRO 28 HB2 0.04 0.06 0.03 -0.04 2.28 2.37 1u96A1 PRO 28 HB3 0.02 0.10 0.13 -0.04 2.02 2.23 1u96A1 PRO 28 HG2 0.05 -0.07 0.18 -0.04 2.03 2.15 1u96A1 PRO 28 HG3 0.02 0.17 0.11 -0.04 2.03 2.29 1u96A1 PRO 28 HD2 0.03 -0.16 0.23 -0.04 3.68 3.75 1u96A1 PRO 28 HD3 0.02 0.26 0.14 -0.04 3.65 4.03 1u96A1 GLU 29 H 0.08 0.21 0.03 -0.55 8.60 8.37 1u96A1 GLU 29 HA 0.12 0.09 0.39 -0.75 4.29 4.13 1u96A1 GLU 29 HB2 0.23 0.04 0.03 -0.04 2.09 2.34 1u96A1 GLU 29 HB3 0.14 0.07 0.10 -0.04 1.99 2.26 1u96A1 GLU 29 HG2 0.27 0.02 -0.19 -0.04 2.34 2.40 1u96A1 GLU 29 HG3 0.38 0.09 -0.04 -0.04 2.34 2.73 1u96A1 LYS 30 H 0.08 0.04 -0.64 -0.55 8.42 7.34 1u96A1 LYS 30 HA -0.04 0.06 0.39 -0.75 4.32 3.98 1u96A1 LYS 30 HB2 0.03 -0.03 -0.06 -0.04 1.87 1.77 1u96A1 LYS 30 HB3 0.02 0.27 0.06 -0.04 1.79 2.09 1u96A1 LYS 30 HG2 -0.03 -0.01 -0.19 -0.04 1.46 1.18 1u96A1 LYS 30 HG3 -0.07 -0.03 0.01 -0.04 1.46 1.32 1u96A1 LYS 30 HD2 0.01 0.06 -0.02 -0.04 1.69 1.70 1u96A1 LYS 30 HD3 -0.01 0.01 -0.03 -0.04 1.68 1.60 1u96A1 LYS 30 HE2 0.04 -0.05 -0.10 -0.04 2.99 2.84 1u96A1 LYS 30 HE3 0.02 0.09 -0.01 -0.04 2.99 3.05 1u96A1 GLU 31 H 0.01 0.45 -0.09 -0.55 8.60 8.43 1u96A1 GLU 31 HA -0.02 0.05 0.47 -0.75 4.29 4.04 1u96A1 GLU 31 HB2 0.00 0.06 0.15 -0.04 2.09 2.25 1u96A1 GLU 31 HB3 0.01 0.12 0.18 -0.04 1.99 2.25 1u96A1 GLU 31 HG2 0.00 0.01 0.01 -0.04 2.34 2.33 1u96A1 GLU 31 HG3 -0.00 -0.04 -0.12 -0.04 2.34 2.14 1u96A1 GLU 32 H 0.00 0.43 -0.23 -0.55 8.60 8.26 1u96A1 GLU 32 HA -0.05 0.05 0.45 -0.75 4.29 3.99 1u96A1 GLU 32 HB2 0.09 0.12 0.14 -0.04 2.09 2.40 1u96A1 GLU 32 HB3 0.10 -0.04 0.04 -0.04 1.99 2.05 1u96A1 GLU 32 HG2 0.04 -0.01 0.00 -0.04 2.34 2.33 1u96A1 GLU 32 HG3 0.04 0.23 -0.00 -0.04 2.34 2.57 1u96A1 ARG 33 H -0.10 0.46 -0.25 -0.55 8.46 8.02 1u96A1 ARG 33 HA -0.72 -0.00 0.49 -0.75 4.34 3.35 1u96A1 ARG 33 HB2 -0.09 0.02 0.11 -0.04 1.90 1.90 1u96A1 ARG 33 HB3 -0.12 0.16 0.17 -0.04 1.80 1.97 1u96A1 ARG 33 HG2 -0.15 -0.01 -0.18 -0.04 1.67 1.29 1u96A1 ARG 33 HG3 -0.13 -0.07 0.03 -0.04 1.67 1.47 1u96A1 ARG 33 HD2 -0.08 0.01 -0.04 -0.04 3.22 3.07 1u96A1 ARG 33 HD3 -0.09 -0.02 -0.07 -0.04 3.22 2.99 1u96A1 ASP 34 H -0.10 0.54 -0.07 -0.55 8.40 8.22 1u96A1 ASP 34 HA -0.08 0.04 0.41 -0.75 4.63 4.25 1u96A1 ASP 34 HB2 -0.05 0.05 0.12 -0.04 2.71 2.79 1u96A1 ASP 34 HB3 -0.04 0.07 0.16 -0.04 2.70 2.85 1u96A1 THR 35 H -0.06 0.53 -0.20 -0.55 8.28 8.01 1u96A1 THR 35 HA 0.11 0.04 0.44 -0.75 4.39 4.23 1u96A1 THR 35 HB -0.06 0.07 0.14 -0.04 4.32 4.42 1u96A1 THR 35 HG23 -0.01 -0.02 -0.03 -0.04 1.22 1.12 1u96A1 CYS 36 H -0.19 0.47 -0.26 -0.55 8.50 7.98 1u96A1 CYS 36 HA -0.07 0.02 0.45 -0.75 4.58 4.23 1u96A1 CYS 36 HB2 -0.46 0.07 0.18 -0.04 2.97 2.72 1u96A1 CYS 36 HB3 -0.51 0.14 0.25 -0.04 2.97 2.81 1u96A1 ILE 37 H -0.11 0.59 -0.15 -0.55 8.25 8.03 1u96A1 ILE 37 HA -0.02 -0.24 0.55 -0.75 4.18 3.70 1u96A1 ILE 37 HB -0.06 0.16 0.09 -0.04 1.89 2.05 1u96A1 ILE 37 HG12 -0.05 -0.12 0.03 -0.04 1.49 1.31 1u96A1 ILE 37 HG13 -0.13 0.21 0.13 -0.04 1.21 1.39 1u96A1 ILE 37 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1u96A1 ILE 37 HD13 -0.07 -0.00 -0.04 -0.04 0.88 0.73 1u96A1 LEU 38 H 0.03 0.31 -0.40 -0.55 8.37 7.75 1u96A1 LEU 38 HA -0.04 0.05 0.44 -0.75 4.35 4.05 1u96A1 LEU 38 HB2 0.03 0.22 0.18 -0.04 1.64 2.03 1u96A1 LEU 38 HB3 0.10 0.01 0.12 -0.04 1.64 1.82 1u96A1 LEU 38 HG -0.05 -0.04 -0.02 -0.04 1.64 1.49 1u96A1 LEU 38 HD13 -0.23 -0.00 -0.07 -0.04 0.93 0.58 1u96A1 LEU 38 HD23 -0.05 -0.00 -0.00 -0.04 0.89 0.79 1u96A1 PHE 39 H 0.34 0.51 0.02 -0.55 8.34 8.65 1u96A1 PHE 39 HA -0.02 0.09 0.48 -0.75 4.62 4.42 1u96A1 PHE 39 HB2 -0.02 0.03 0.15 -0.04 3.15 3.27 1u96A1 PHE 39 HB3 -0.01 -0.02 0.00 -0.04 3.06 2.99 1u96A1 PHE 39 HD2 -0.02 0.13 0.09 -0.04 7.28 7.44 1u96A1 PHE 39 HE2 -0.02 -0.02 0.01 -0.04 7.38 7.31 1u96A1 PHE 39 HZ -0.01 -0.02 -0.01 -0.04 7.32 7.24 1u96A1 ASN 40 H 0.12 0.37 -0.08 -0.55 8.53 8.39 1u96A1 ASN 40 HA 0.06 0.09 0.52 -0.75 4.76 4.68 1u96A1 ASN 40 HB2 0.03 0.01 0.26 -0.04 2.88 3.14 1u96A1 ASN 40 HB3 0.04 -0.15 0.00 -0.04 2.79 2.64 1u96A1 ASN 40 HD21 0.05 -0.02 -0.00 -0.04 7.03 7.01 1u96A1 ASN 40 HD22 0.07 0.06 -0.07 -0.04 7.74 7.76 1u96A1 GLY 41 H 0.01 0.06 0.09 -0.55 8.43 8.06 1u96A1 GLY 41 HA2 -0.01 0.25 0.32 -0.51 4.01 4.06 1u96A1 GLY 41 HA3 -0.00 0.22 0.94 -0.51 4.01 4.66 1u96A1 GLN 42 H 0.00 0.02 0.17 -0.55 8.47 8.12 1u96A1 GLN 42 HA 0.00 -0.00 0.25 -0.75 4.36 3.86 1u96A1 GLN 42 HB2 -0.01 0.01 0.05 -0.04 2.15 2.15 1u96A1 GLN 42 HB3 -0.02 0.04 -0.36 -0.04 2.02 1.64 1u96A1 GLN 42 HG2 -0.01 0.32 0.07 -0.04 2.40 2.73 1u96A1 GLN 42 HG3 -0.00 -0.11 -0.11 -0.04 2.39 2.12 1u96A1 GLN 42 HE21 -0.01 0.03 -0.03 -0.04 6.97 6.92 1u96A1 GLN 42 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 1u96A1 ASP 43 H 0.01 0.13 -1.36 -0.55 8.40 6.64 1u96A1 ASP 43 HA 0.01 0.13 0.48 -0.75 4.63 4.50 1u96A1 ASP 43 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 1u96A1 ASP 43 HB3 0.00 0.11 0.02 -0.04 2.70 2.80 1u96A1 SER 44 H 0.02 0.02 -0.78 -0.55 8.46 7.18 1u96A1 SER 44 HA 0.03 0.24 0.89 -0.75 4.49 4.89 1u96A1 SER 44 HB2 0.03 0.11 -0.07 -0.04 3.95 3.98 1u96A1 SER 44 HB3 0.04 -0.06 0.08 -0.04 3.93 3.96 1u96A1 GLU 45 H 0.02 0.34 0.05 -0.55 8.60 8.47 1u96A1 GLU 45 HA 0.02 0.12 0.31 -0.75 4.29 3.99 1u96A1 GLU 45 HB2 0.03 0.05 -0.11 -0.04 2.09 2.02 1u96A1 GLU 45 HB3 0.05 0.05 0.08 -0.04 1.99 2.13 1u96A1 GLU 45 HG2 0.02 0.02 0.05 -0.04 2.34 2.39 1u96A1 GLU 45 HG3 0.03 -0.10 0.20 -0.04 2.34 2.43 1u96A1 LYS 46 H 0.03 0.09 -0.82 -0.55 8.42 7.17 1u96A1 LYS 46 HA 0.02 0.39 0.29 -0.75 4.32 4.26 1u96A1 LYS 46 HB2 0.03 0.12 -0.06 -0.04 1.87 1.92 1u96A1 LYS 46 HB3 0.02 0.02 0.16 -0.04 1.79 1.94 1u96A1 LYS 46 HG2 0.02 -0.10 -0.23 -0.04 1.46 1.10 1u96A1 LYS 46 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 1u96A1 LYS 46 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 1u96A1 LYS 46 HD3 0.01 0.17 0.06 -0.04 1.68 1.87 1u96A1 LYS 46 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1u96A1 LYS 46 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1u96A1 CYS 47 H 0.06 0.36 -0.77 -0.55 8.50 7.61 1u96A1 CYS 47 HA 0.17 -0.00 0.30 -0.75 4.58 4.29 1u96A1 CYS 47 HB2 0.03 -0.05 -0.09 -0.04 2.97 2.82 1u96A1 CYS 47 HB3 0.03 0.23 -0.01 -0.04 2.97 3.18 1u96A1 LYS 48 H 0.06 0.44 -0.43 -0.55 8.42 7.94 1u96A1 LYS 48 HA 0.06 0.11 0.45 -0.75 4.32 4.19 1u96A1 LYS 48 HB2 0.03 0.10 0.06 -0.04 1.87 2.03 1u96A1 LYS 48 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 1u96A1 LYS 48 HG2 0.03 -0.08 -0.01 -0.04 1.46 1.36 1u96A1 LYS 48 HG3 0.03 0.01 0.07 -0.04 1.46 1.54 1u96A1 LYS 48 HD2 0.02 0.00 -0.01 -0.04 1.69 1.67 1u96A1 LYS 48 HD3 0.02 0.04 -0.00 -0.04 1.68 1.70 1u96A1 LYS 48 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1u96A1 LYS 48 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 1u96A1 GLU 49 H 0.08 0.12 -0.32 -0.55 8.60 7.93 1u96A1 GLU 49 HA -0.02 0.11 0.40 -0.75 4.29 4.02 1u96A1 GLU 49 HB2 -0.03 0.05 0.08 -0.04 2.09 2.15 1u96A1 GLU 49 HB3 -0.05 -0.03 0.05 -0.04 1.99 1.91 1u96A1 GLU 49 HG2 -0.21 0.04 -0.04 -0.04 2.34 2.10 1u96A1 GLU 49 HG3 -0.35 -0.00 -0.26 -0.04 2.34 1.69 1u96A1 PHE 50 H 0.29 0.21 -0.21 -0.55 8.34 8.07 1u96A1 PHE 50 HA 0.04 0.07 0.42 -0.75 4.62 4.40 1u96A1 PHE 50 HB2 0.01 0.16 0.11 -0.04 3.15 3.38 1u96A1 PHE 50 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 1u96A1 PHE 50 HD2 0.02 -0.02 0.02 -0.04 7.28 7.25 1u96A1 PHE 50 HE2 0.01 0.00 -0.03 -0.04 7.38 7.32 1u96A1 PHE 50 HZ -0.00 0.03 -0.02 -0.04 7.32 7.28 1u96A1 ILE 51 H 0.15 0.22 -0.35 -0.55 8.25 7.73 1u96A1 ILE 51 HA 0.10 0.05 0.43 -0.75 4.18 4.00 1u96A1 ILE 51 HB 0.07 0.13 0.17 -0.04 1.89 2.22 1u96A1 ILE 51 HG12 0.02 -0.03 0.04 -0.04 1.49 1.48 1u96A1 ILE 51 HG13 0.08 0.15 0.13 -0.04 1.21 1.52 1u96A1 ILE 51 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.88 1u96A1 ILE 51 HD13 0.03 -0.00 -0.00 -0.04 0.88 0.86 1u96A1 GLU 52 H 0.07 0.55 -0.12 -0.55 8.60 8.55 1u96A1 GLU 52 HA 0.06 0.05 0.47 -0.75 4.29 4.11 1u96A1 GLU 52 HB2 0.01 0.08 0.17 -0.04 2.09 2.30 1u96A1 GLU 52 HB3 0.02 -0.01 0.00 -0.04 1.99 1.96 1u96A1 GLU 52 HG2 0.03 0.15 0.09 -0.04 2.34 2.58 1u96A1 GLU 52 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 1u96A1 LYS 53 H 0.03 0.55 -0.05 -0.55 8.42 8.40 1u96A1 LYS 53 HA 0.01 0.05 0.38 -0.75 4.32 4.00 1u96A1 LYS 53 HB2 -0.00 0.03 0.13 -0.04 1.87 1.99 1u96A1 LYS 53 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.74 1u96A1 LYS 53 HG2 -0.08 0.19 0.12 -0.04 1.46 1.66 1u96A1 LYS 53 HG3 -0.15 -0.05 -0.01 -0.04 1.46 1.21 1u96A1 LYS 53 HD2 -0.04 0.00 0.02 -0.04 1.69 1.63 1u96A1 LYS 53 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 1u96A1 LYS 53 HE2 -0.06 -0.01 -0.00 -0.04 2.99 2.88 1u96A1 LYS 53 HE3 -0.08 -0.01 -0.01 -0.04 2.99 2.85 1u96A1 TYR 54 H 0.20 0.43 -0.45 -0.55 8.29 7.92 1u96A1 TYR 54 HA 0.05 0.03 0.45 -0.75 4.56 4.34 1u96A1 TYR 54 HB2 0.08 0.05 0.10 -0.04 3.06 3.25 1u96A1 TYR 54 HB3 0.06 0.12 0.20 -0.04 2.98 3.32 1u96A1 TYR 54 HD2 0.05 -0.00 -0.11 -0.04 7.15 7.05 1u96A1 TYR 54 HE2 0.05 -0.05 -0.07 -0.04 6.85 6.75 1u96A1 LYS 55 H 0.23 0.64 0.02 -0.55 8.42 8.76 1u96A1 LYS 55 HA 0.04 -0.04 0.38 -0.75 4.32 3.95 1u96A1 LYS 55 HB2 0.08 -0.07 0.11 -0.04 1.87 1.95 1u96A1 LYS 55 HB3 0.14 0.18 0.21 -0.04 1.79 2.28 1u96A1 LYS 55 HG2 0.05 0.23 0.14 -0.04 1.46 1.84 1u96A1 LYS 55 HG3 0.03 -0.04 -0.34 -0.04 1.46 1.07 1u96A1 LYS 55 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 1u96A1 LYS 55 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.67 1u96A1 LYS 55 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1u96A1 LYS 55 HE3 0.03 -0.01 0.00 -0.04 2.99 2.96 1u96A1 GLU 56 H 0.02 0.42 -0.59 -0.55 8.60 7.91 1u96A1 GLU 56 HA -0.01 0.04 0.52 -0.75 4.29 4.09 1u96A1 GLU 56 HB2 0.01 0.02 0.04 -0.04 2.09 2.12 1u96A1 GLU 56 HB3 0.00 0.09 0.10 -0.04 1.99 2.14 1u96A1 GLU 56 HG2 -0.00 0.02 -0.15 -0.04 2.34 2.17 1u96A1 GLU 56 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 1u96A1 CYS 57 H -0.05 0.41 -0.12 -0.55 8.50 8.20 1u96A1 CYS 57 HA -0.02 0.12 0.61 -0.75 4.58 4.54 1u96A1 CYS 57 HB2 -0.02 0.01 0.15 -0.04 2.97 3.06 1u96A1 CYS 57 HB3 -0.09 0.01 0.16 -0.04 2.97 3.01 1u96A1 MET 58 H -0.14 0.27 -0.33 -0.55 8.47 7.71 1u96A1 MET 58 HA -0.08 0.15 0.79 -0.75 4.52 4.63 1u96A1 MET 58 HB2 -0.24 0.05 0.01 -0.04 2.15 1.92 1u96A1 MET 58 HB3 -0.11 -0.16 -0.07 -0.04 2.03 1.65 1u96A1 MET 58 HG2 -0.80 0.26 -0.06 -0.04 2.63 1.99 1u96A1 MET 58 HG3 -1.03 -0.07 -0.10 -0.04 2.56 1.32 1u96A1 MET 58 HE3 -0.16 0.02 -0.07 -0.04 2.10 1.85 1u96A1 LYS 59 H -0.06 0.47 -0.04 -0.55 8.42 8.23 1u96A1 LYS 59 HA -0.06 0.01 0.37 -0.75 4.32 3.88 1u96A1 LYS 59 HB2 -0.04 -0.05 0.12 -0.04 1.87 1.86 1u96A1 LYS 59 HB3 -0.03 0.27 0.23 -0.04 1.79 2.21 1u96A1 LYS 59 HG2 -0.07 -0.04 -0.35 -0.04 1.46 0.96 1u96A1 LYS 59 HG3 -0.03 -0.06 -0.02 -0.04 1.46 1.31 1u96A1 LYS 59 HD2 -0.02 0.09 0.26 -0.04 1.69 1.97 1u96A1 LYS 59 HD3 -0.04 -0.10 -0.02 -0.04 1.68 1.48 1u96A1 LYS 59 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.84 1u96A1 LYS 59 HE3 -0.02 0.08 0.10 -0.04 2.99 3.11 1u96A1 GLY 60 H -0.05 0.16 -0.68 -0.55 8.43 7.32 1u96A1 GLY 60 HA2 -0.23 0.13 0.83 -0.51 4.01 4.23 1u96A1 GLY 60 HA3 -0.04 0.08 0.25 -0.51 4.01 3.79 1u96A1 TYR 61 H -0.35 0.23 0.01 -0.55 8.29 7.63 1u96A1 TYR 61 HA 0.01 0.01 0.25 -0.75 4.56 4.07 1u96A1 TYR 61 HB2 -0.00 0.19 -0.05 -0.04 3.06 3.16 1u96A1 TYR 61 HB3 0.01 -0.02 0.18 -0.04 2.98 3.11 1u96A1 TYR 61 HD2 -0.00 0.05 -0.12 -0.04 7.15 7.04 1u96A1 TYR 61 HE2 -0.00 -0.01 -0.02 -0.04 6.85 6.78 1u96A1 GLY 62 H 0.02 -0.00 -1.00 -0.55 8.43 6.90 1u96A1 GLY 62 HA2 0.06 0.12 0.59 -0.51 4.01 4.27 1u96A1 GLY 62 HA3 0.02 -0.06 0.43 -0.51 4.01 3.89 1u96A1 PHE 63 H 0.09 0.27 0.02 -0.55 8.34 8.16 1u96A1 PHE 63 HA -0.00 0.20 0.75 -0.75 4.62 4.82 1u96A1 PHE 63 HB2 -0.01 0.04 -0.16 -0.04 3.15 2.98 1u96A1 PHE 63 HB3 -0.01 -0.15 0.14 -0.04 3.06 3.00 1u96A1 PHE 63 HD2 0.02 0.07 0.06 -0.04 7.28 7.38 1u96A1 PHE 63 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.27 1u96A1 PHE 63 HZ 0.02 0.06 -0.00 -0.04 7.32 7.35 1u96A1 GLU 64 H 0.07 0.16 0.10 -0.55 8.60 8.38 1u96A1 GLU 64 HA -0.14 0.11 0.44 -0.75 4.29 3.94 1u96A1 GLU 64 HB2 -0.25 0.01 -0.01 -0.04 2.09 1.81 1u96A1 GLU 64 HB3 -0.45 0.25 -0.08 -0.04 1.99 1.66 1u96A1 GLU 64 HG2 -1.93 -0.07 -0.18 -0.04 2.34 0.11 1u96A1 GLU 64 HG3 -0.37 -0.07 -0.09 -0.04 2.34 1.77 1u96A1 VAL 65 H -0.06 0.29 0.08 -0.55 8.24 8.01 1u96A1 VAL 65 HA 0.04 0.15 0.84 -0.75 4.13 4.40 1u96A1 VAL 65 HB 0.02 0.05 0.02 -0.04 2.12 2.17 1u96A1 VAL 65 HG13 0.09 -0.03 -0.08 -0.04 0.97 0.92 1u96A1 VAL 65 HG23 0.08 -0.01 -0.26 -0.04 0.95 0.72 1u96A1 PRO 66 HA -0.01 0.11 0.42 -0.51 4.44 4.46 1u96A1 PRO 66 HB2 0.02 -0.04 0.08 -0.04 2.28 2.30 1u96A1 PRO 66 HB3 0.00 0.09 0.05 -0.04 2.02 2.12 1u96A1 PRO 66 HG2 0.03 0.06 -0.21 -0.04 2.03 1.87 1u96A1 PRO 66 HG3 0.01 0.09 -0.06 -0.04 2.03 2.03 1u96A1 PRO 66 HD2 0.05 -0.08 0.19 -0.04 3.68 3.80 1u96A1 PRO 66 HD3 0.03 0.19 0.15 -0.04 3.65 3.97 1u96A1 SER 67 H 0.03 -0.03 0.03 -0.55 8.46 7.94 1u96A1 SER 67 HA 0.03 0.02 0.31 -0.75 4.49 4.09 1u96A1 SER 67 HB2 0.01 0.33 -0.12 -0.04 3.95 4.14 1u96A1 SER 67 HB3 0.02 -0.22 0.17 -0.04 3.93 3.86 1u96A1 ALA 68 H 0.02 0.06 0.16 -0.55 8.40 8.10 1u96A1 ALA 68 HA 0.01 0.25 0.89 -0.75 4.34 4.73 1u96A1 ALA 68 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 1u96A1 ASN 69 H 0.01 -0.08 0.04 -0.55 8.53 7.95 1u96A1 ASN 69 HA 0.00 0.04 0.19 -0.75 4.76 4.23 1u96A1 ASN 69 HB2 0.00 0.23 -0.10 -0.04 2.88 2.97 1u96A1 ASN 69 HB3 -0.00 -0.00 0.06 -0.04 2.79 2.80 1u96A1 ASN 69 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1u96A1 ASN 69 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.69