============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 34 0.840 8.361 9.107 -17.505 -99.200 -91.000 PHE 49 1.000 9.906 0.788 -9.555 -99.200 -91.000 PHE 62 1.000 1.204 3.262 -7.430 -99.200 -91.000 TYR 64 0.840 6.660 13.221 -6.062 -99.200 -91.000 PHE 65 1.000 2.873 8.440 -10.751 -99.200 -91.000 HIS 73 0.900 -8.375 19.262 4.991 -99.200 -91.000 HIS 74 0.900 -7.206 11.517 4.262 -99.200 -91.000 HIS 75 0.900 -3.655 14.678 11.540 -99.200 -91.000 HIS 76 0.900 -0.027 13.479 4.479 -99.200 -91.000 HIS 77 0.900 4.405 6.712 6.191 -99.200 -91.000 HIS 78 0.900 5.921 9.342 12.511 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k5pA4 MET 1 HA 0.00 -0.14 0.19 -0.75 4.52 3.82 2k5pA4 MET 1 HB2 0.00 -0.19 -0.02 -0.04 2.15 1.91 2k5pA4 MET 1 HB3 0.00 0.21 0.11 -0.04 2.03 2.31 2k5pA4 MET 1 HG2 0.01 0.10 -0.12 -0.04 2.63 2.58 2k5pA4 MET 1 HG3 0.01 -0.08 -0.37 -0.04 2.56 2.07 2k5pA4 MET 1 HE3 0.01 0.00 -0.24 -0.04 2.10 1.83 2k5pA4 ASN 2 H 0.00 0.06 0.09 -0.55 8.53 8.14 2k5pA4 ASN 2 HA 0.00 0.03 0.70 -0.75 4.76 4.74 2k5pA4 ASN 2 HB2 -0.00 -0.04 0.11 -0.04 2.88 2.91 2k5pA4 ASN 2 HB3 -0.00 0.05 -0.02 -0.04 2.79 2.78 2k5pA4 ASN 2 HD21 -0.00 -0.04 0.06 -0.04 7.03 7.02 2k5pA4 ASN 2 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 2k5pA4 LEU 3 H 0.00 0.31 0.21 -0.55 8.37 8.35 2k5pA4 LEU 3 HA 0.01 0.18 0.83 -0.75 4.35 4.61 2k5pA4 LEU 3 HB2 0.01 0.12 0.10 -0.04 1.64 1.84 2k5pA4 LEU 3 HB3 0.02 -0.09 0.18 -0.04 1.64 1.72 2k5pA4 LEU 3 HG 0.01 0.04 -0.49 -0.04 1.64 1.16 2k5pA4 LEU 3 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.80 2k5pA4 LEU 3 HD23 0.01 -0.00 0.08 -0.04 0.89 0.94 2k5pA4 THR 4 H 0.01 0.49 0.35 -0.55 8.28 8.58 2k5pA4 THR 4 HA 0.00 0.10 0.78 -0.75 4.39 4.51 2k5pA4 THR 4 HB -0.01 -0.05 -0.08 -0.04 4.32 4.14 2k5pA4 THR 4 HG23 -0.01 -0.04 -0.54 -0.04 1.22 0.59 2k5pA4 VAL 5 H 0.02 0.77 0.16 -0.55 8.24 8.63 2k5pA4 VAL 5 HA 0.08 0.30 0.99 -0.75 4.13 4.75 2k5pA4 VAL 5 HB 0.08 0.02 0.03 -0.04 2.12 2.21 2k5pA4 VAL 5 HG13 0.00 0.03 0.10 -0.04 0.97 1.06 2k5pA4 VAL 5 HG23 0.16 0.03 0.06 -0.04 0.95 1.15 2k5pA4 ASN 6 H 0.08 0.18 0.04 -0.55 8.53 8.29 2k5pA4 ASN 6 HA 0.10 0.01 0.31 -0.75 4.76 4.43 2k5pA4 ASN 6 HB2 0.04 0.25 0.09 -0.04 2.88 3.21 2k5pA4 ASN 6 HB3 0.07 0.02 0.20 -0.04 2.79 3.03 2k5pA4 ASN 6 HD21 0.10 -0.08 0.08 -0.04 7.03 7.09 2k5pA4 ASN 6 HD22 0.17 0.37 0.17 -0.04 7.74 8.40 2k5pA4 GLY 7 H 0.02 0.01 -0.61 -0.55 8.43 7.30 2k5pA4 GLY 7 HA2 -0.03 -0.01 0.16 -0.51 4.01 3.61 2k5pA4 GLY 7 HA3 0.01 0.19 0.71 -0.51 4.01 4.41 2k5pA4 LYS 8 H 0.00 0.41 -0.43 -0.55 8.42 7.84 2k5pA4 LYS 8 HA -0.02 0.19 0.71 -0.75 4.32 4.44 2k5pA4 LYS 8 HB2 -0.01 0.14 0.21 -0.04 1.87 2.17 2k5pA4 LYS 8 HB3 -0.03 0.02 0.01 -0.04 1.79 1.75 2k5pA4 LYS 8 HG2 -0.08 0.01 -0.06 -0.04 1.46 1.28 2k5pA4 LYS 8 HG3 -0.05 -0.03 -0.26 -0.04 1.46 1.08 2k5pA4 LYS 8 HD2 -0.10 -0.02 -0.04 -0.04 1.69 1.49 2k5pA4 LYS 8 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2k5pA4 LYS 8 HE2 -0.07 0.02 -0.02 -0.04 2.99 2.87 2k5pA4 LYS 8 HE3 -0.05 -0.05 -0.02 -0.04 2.99 2.83 2k5pA4 PRO 9 HA -0.01 0.03 0.41 -0.51 4.44 4.36 2k5pA4 PRO 9 HB2 -0.01 -0.00 0.11 -0.04 2.28 2.34 2k5pA4 PRO 9 HB3 -0.01 0.03 0.05 -0.04 2.02 2.05 2k5pA4 PRO 9 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2k5pA4 PRO 9 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2k5pA4 PRO 9 HD2 -0.01 0.08 0.21 -0.04 3.68 3.91 2k5pA4 PRO 9 HD3 -0.01 0.40 0.33 -0.04 3.65 4.32 2k5pA4 SER 10 H -0.00 0.58 0.31 -0.55 8.46 8.80 2k5pA4 SER 10 HA -0.01 0.13 0.81 -0.75 4.49 4.67 2k5pA4 SER 10 HB2 -0.00 -0.09 0.05 -0.04 3.95 3.86 2k5pA4 SER 10 HB3 -0.01 0.02 -0.04 -0.04 3.93 3.86 2k5pA4 THR 11 H -0.01 0.19 0.04 -0.55 8.28 7.95 2k5pA4 THR 11 HA -0.00 -0.05 0.77 -0.75 4.39 4.36 2k5pA4 THR 11 HB -0.00 0.00 0.19 -0.04 4.32 4.47 2k5pA4 THR 11 HG23 -0.00 -0.01 -0.21 -0.04 1.22 0.95 2k5pA4 VAL 12 H -0.00 0.24 0.24 -0.55 8.24 8.16 2k5pA4 VAL 12 HA -0.01 0.05 0.74 -0.75 4.13 4.16 2k5pA4 VAL 12 HB -0.00 0.02 0.04 -0.04 2.12 2.14 2k5pA4 VAL 12 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2k5pA4 VAL 12 HG23 0.01 -0.00 0.07 -0.04 0.95 0.99 2k5pA4 ASP 13 H -0.00 0.24 -0.03 -0.55 8.40 8.06 2k5pA4 ASP 13 HA -0.00 0.38 0.53 -0.75 4.63 4.79 2k5pA4 ASP 13 HB2 -0.00 0.02 -0.01 -0.04 2.71 2.69 2k5pA4 ASP 13 HB3 -0.00 -0.01 -0.04 -0.04 2.70 2.61 2k5pA4 GLY 14 H -0.00 0.10 0.12 -0.55 8.43 8.10 2k5pA4 GLY 14 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.76 2k5pA4 GLY 14 HA3 -0.00 0.12 0.69 -0.51 4.01 4.31 2k5pA4 ALA 15 H 0.00 0.19 -0.08 -0.55 8.40 7.97 2k5pA4 ALA 15 HA 0.00 0.01 0.68 -0.75 4.34 4.28 2k5pA4 ALA 15 HB3 0.00 0.09 -0.18 -0.04 1.41 1.27 2k5pA4 GLU 16 H 0.00 0.10 0.05 -0.55 8.60 8.22 2k5pA4 GLU 16 HA 0.00 0.08 0.47 -0.75 4.29 4.09 2k5pA4 GLU 16 HB2 0.00 -0.07 0.20 -0.04 2.09 2.19 2k5pA4 GLU 16 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 2k5pA4 GLU 16 HG2 0.00 -0.01 0.06 -0.04 2.34 2.35 2k5pA4 GLU 16 HG3 0.00 0.02 0.04 -0.04 2.34 2.36 2k5pA4 SER 17 H 0.01 0.13 0.08 -0.55 8.46 8.13 2k5pA4 SER 17 HA 0.01 0.17 0.47 -0.75 4.49 4.38 2k5pA4 SER 17 HB2 0.01 0.07 -0.01 -0.04 3.95 3.97 2k5pA4 SER 17 HB3 0.01 0.09 -0.01 -0.04 3.93 3.98 2k5pA4 LEU 18 H 0.01 0.59 0.22 -0.55 8.37 8.65 2k5pA4 LEU 18 HA 0.01 0.13 0.87 -0.75 4.35 4.61 2k5pA4 LEU 18 HB2 0.01 -0.08 0.03 -0.04 1.64 1.56 2k5pA4 LEU 18 HB3 0.01 0.07 -0.17 -0.04 1.64 1.50 2k5pA4 LEU 18 HG 0.01 -0.03 -0.21 -0.04 1.64 1.36 2k5pA4 LEU 18 HD13 0.02 0.00 -0.16 -0.04 0.93 0.75 2k5pA4 LEU 18 HD23 0.01 0.02 -0.21 -0.04 0.89 0.67 2k5pA4 ASN 19 H 0.02 0.11 0.19 -0.55 8.53 8.30 2k5pA4 ASN 19 HA 0.04 0.37 0.65 -0.75 4.76 5.06 2k5pA4 ASN 19 HB2 0.03 -0.34 0.17 -0.04 2.88 2.70 2k5pA4 ASN 19 HB3 0.05 0.18 0.35 -0.04 2.79 3.32 2k5pA4 ASN 19 HD21 0.03 -0.12 0.24 -0.04 7.03 7.14 2k5pA4 ASN 19 HD22 0.02 -0.00 0.10 -0.04 7.74 7.81 2k5pA4 VAL 20 H 0.08 0.59 0.43 -0.55 8.24 8.79 2k5pA4 VAL 20 HA 0.03 0.06 0.52 -0.75 4.13 3.99 2k5pA4 VAL 20 HB 0.23 -0.03 0.29 -0.04 2.12 2.57 2k5pA4 VAL 20 HG13 -0.07 -0.01 -0.05 -0.04 0.97 0.80 2k5pA4 VAL 20 HG23 0.14 0.05 0.11 -0.04 0.95 1.20 2k5pA4 THR 21 H 0.09 0.44 -0.12 -0.55 8.28 8.13 2k5pA4 THR 21 HA -0.02 0.10 0.42 -0.75 4.39 4.14 2k5pA4 THR 21 HB 0.05 -0.02 -0.01 -0.04 4.32 4.29 2k5pA4 THR 21 HG23 0.02 0.02 -0.12 -0.04 1.22 1.10 2k5pA4 GLU 22 H 0.03 0.06 -0.26 -0.55 8.60 7.88 2k5pA4 GLU 22 HA 0.01 0.07 0.43 -0.75 4.29 4.05 2k5pA4 GLU 22 HB2 0.02 -0.11 0.17 -0.04 2.09 2.12 2k5pA4 GLU 22 HB3 0.01 0.09 -0.02 -0.04 1.99 2.04 2k5pA4 GLU 22 HG2 0.01 0.00 0.06 -0.04 2.34 2.37 2k5pA4 GLU 22 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 2k5pA4 LEU 23 H 0.02 0.56 -0.32 -0.55 8.37 8.09 2k5pA4 LEU 23 HA 0.01 0.06 0.45 -0.75 4.35 4.12 2k5pA4 LEU 23 HB2 0.02 0.05 0.04 -0.04 1.64 1.71 2k5pA4 LEU 23 HB3 0.02 0.18 0.16 -0.04 1.64 1.96 2k5pA4 LEU 23 HG 0.05 -0.02 -0.20 -0.04 1.64 1.43 2k5pA4 LEU 23 HD13 0.02 0.00 -0.02 -0.04 0.93 0.89 2k5pA4 LEU 23 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.83 2k5pA4 LEU 24 H -0.00 0.54 -0.12 -0.55 8.37 8.24 2k5pA4 LEU 24 HA 0.02 0.01 0.41 -0.75 4.35 4.04 2k5pA4 LEU 24 HB2 -0.03 0.20 0.16 -0.04 1.64 1.93 2k5pA4 LEU 24 HB3 -0.02 -0.10 0.03 -0.04 1.64 1.51 2k5pA4 LEU 24 HG -0.08 0.32 0.07 -0.04 1.64 1.91 2k5pA4 LEU 24 HD13 -0.23 -0.02 0.01 -0.04 0.93 0.65 2k5pA4 LEU 24 HD23 0.04 -0.02 -0.03 -0.04 0.89 0.83 2k5pA4 SER 25 H -0.00 0.41 -0.36 -0.55 8.46 7.96 2k5pA4 SER 25 HA -0.01 0.01 0.52 -0.75 4.49 4.26 2k5pA4 SER 25 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.92 2k5pA4 SER 25 HB3 0.00 0.18 0.22 -0.04 3.93 4.29 2k5pA4 ALA 26 H -0.00 0.48 -0.11 -0.55 8.40 8.22 2k5pA4 ALA 26 HA -0.01 0.01 0.33 -0.75 4.34 3.91 2k5pA4 ALA 26 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2k5pA4 LEU 27 H -0.02 0.36 -0.24 -0.55 8.37 7.92 2k5pA4 LEU 27 HA -0.04 0.14 0.68 -0.75 4.35 4.37 2k5pA4 LEU 27 HB2 -0.06 -0.01 -0.06 -0.04 1.64 1.46 2k5pA4 LEU 27 HB3 -0.09 -0.02 0.02 -0.04 1.64 1.51 2k5pA4 LEU 27 HG -0.07 -0.07 -0.06 -0.04 1.64 1.40 2k5pA4 LEU 27 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.78 2k5pA4 LEU 27 HD23 -0.02 -0.03 -0.10 -0.04 0.89 0.71 2k5pA4 LYS 28 H -0.03 0.09 -0.65 -0.55 8.42 7.27 2k5pA4 LYS 28 HA -0.02 -0.03 0.43 -0.75 4.32 3.94 2k5pA4 LYS 28 HB2 -0.02 0.03 -0.04 -0.04 1.87 1.80 2k5pA4 LYS 28 HB3 -0.03 0.12 0.11 -0.04 1.79 1.95 2k5pA4 LYS 28 HG2 -0.03 -0.00 -0.09 -0.04 1.46 1.30 2k5pA4 LYS 28 HG3 -0.02 -0.03 -0.01 -0.04 1.46 1.37 2k5pA4 LYS 28 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 2k5pA4 LYS 28 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2k5pA4 LYS 28 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 2k5pA4 LYS 28 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.86 2k5pA4 VAL 29 H -0.03 0.29 0.07 -0.55 8.24 8.02 2k5pA4 VAL 29 HA -0.10 0.09 0.46 -0.75 4.13 3.83 2k5pA4 VAL 29 HB -0.01 0.01 0.08 -0.04 2.12 2.15 2k5pA4 VAL 29 HG13 -0.03 -0.02 -0.28 -0.04 0.97 0.60 2k5pA4 VAL 29 HG23 -0.08 -0.08 0.08 -0.04 0.95 0.83 2k5pA4 ALA 30 H -0.12 0.08 0.13 -0.55 8.40 7.95 2k5pA4 ALA 30 HA -0.02 0.18 0.59 -0.75 4.34 4.33 2k5pA4 ALA 30 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 2k5pA4 GLN 31 H -0.08 0.10 0.04 -0.55 8.47 7.99 2k5pA4 GLN 31 HA 0.09 0.22 0.88 -0.75 4.36 4.79 2k5pA4 GLN 31 HB2 0.19 0.03 -0.04 -0.04 2.15 2.29 2k5pA4 GLN 31 HB3 0.37 -0.19 -0.00 -0.04 2.02 2.16 2k5pA4 GLN 31 HG2 0.24 0.07 -0.09 -0.04 2.40 2.58 2k5pA4 GLN 31 HG3 0.11 -0.04 -0.35 -0.04 2.39 2.07 2k5pA4 GLN 31 HE21 -0.11 0.06 -0.03 -0.04 6.97 6.84 2k5pA4 GLN 31 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.61 2k5pA4 ALA 32 H 0.03 0.08 0.17 -0.55 8.40 8.14 2k5pA4 ALA 32 HA -0.04 0.25 0.81 -0.75 4.34 4.61 2k5pA4 ALA 32 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.40 2k5pA4 GLU 33 H -0.07 0.03 0.17 -0.55 8.60 8.18 2k5pA4 GLU 33 HA 0.00 0.19 0.69 -0.75 4.29 4.42 2k5pA4 GLU 33 HB2 -0.23 0.04 0.07 -0.04 2.09 1.93 2k5pA4 GLU 33 HB3 -0.15 0.03 0.10 -0.04 1.99 1.93 2k5pA4 GLU 33 HG2 -1.37 0.06 -0.13 -0.04 2.34 0.86 2k5pA4 GLU 33 HG3 -0.57 0.07 0.00 -0.04 2.34 1.80 2k5pA4 TYR 34 H -0.02 -0.06 -0.13 -0.55 8.29 7.53 2k5pA4 TYR 34 HA 0.10 0.21 0.55 -0.75 4.56 4.67 2k5pA4 TYR 34 HB2 0.18 -0.05 -0.04 -0.04 3.06 3.11 2k5pA4 TYR 34 HB3 0.14 0.06 0.07 -0.04 2.98 3.20 2k5pA4 TYR 34 HD2 0.06 0.01 -0.01 -0.04 7.15 7.16 2k5pA4 TYR 34 HE2 0.03 0.03 -0.02 -0.04 6.85 6.85 2k5pA4 VAL 35 H 0.13 0.01 -0.75 -0.55 8.24 7.09 2k5pA4 VAL 35 HA 0.38 -0.00 0.21 -0.75 4.13 3.96 2k5pA4 VAL 35 HB -0.09 0.29 0.09 -0.04 2.12 2.38 2k5pA4 VAL 35 HG13 -0.45 0.04 0.04 -0.04 0.97 0.56 2k5pA4 VAL 35 HG23 -0.30 -0.03 -0.12 -0.04 0.95 0.46 2k5pA4 THR 36 H 0.57 0.22 0.31 -0.55 8.28 8.83 2k5pA4 THR 36 HA 0.19 0.12 0.71 -0.75 4.39 4.65 2k5pA4 THR 36 HB 0.12 0.02 0.27 -0.04 4.32 4.70 2k5pA4 THR 36 HG23 0.23 -0.02 -0.07 -0.04 1.22 1.31 2k5pA4 VAL 37 H 0.07 0.38 0.14 -0.55 8.24 8.29 2k5pA4 VAL 37 HA -0.11 0.32 0.94 -0.75 4.13 4.52 2k5pA4 VAL 37 HB -0.35 -0.07 -0.21 -0.04 2.12 1.45 2k5pA4 VAL 37 HG13 -1.25 -0.02 -0.30 -0.04 0.97 -0.64 2k5pA4 VAL 37 HG23 -0.29 0.02 -0.07 -0.04 0.95 0.57 2k5pA4 GLU 38 H -0.01 0.56 0.20 -0.55 8.60 8.81 2k5pA4 GLU 38 HA 0.06 0.22 0.77 -0.75 4.29 4.59 2k5pA4 GLU 38 HB2 0.05 -0.10 -0.40 -0.04 2.09 1.60 2k5pA4 GLU 38 HB3 0.05 0.06 -0.27 -0.04 1.99 1.79 2k5pA4 GLU 38 HG2 0.03 0.16 0.09 -0.04 2.34 2.58 2k5pA4 GLU 38 HG3 0.06 -0.17 0.05 -0.04 2.34 2.24 2k5pA4 LEU 39 H 0.05 0.58 0.17 -0.55 8.37 8.62 2k5pA4 LEU 39 HA 0.03 0.21 0.79 -0.75 4.35 4.62 2k5pA4 LEU 39 HB2 0.05 -0.05 0.11 -0.04 1.64 1.71 2k5pA4 LEU 39 HB3 0.03 0.08 0.20 -0.04 1.64 1.91 2k5pA4 LEU 39 HG 0.03 -0.00 -0.04 -0.04 1.64 1.60 2k5pA4 LEU 39 HD13 0.02 0.02 -0.13 -0.04 0.93 0.80 2k5pA4 LEU 39 HD23 0.03 0.05 -0.18 -0.04 0.89 0.75 2k5pA4 ASN 40 H 0.01 0.61 0.44 -0.55 8.53 9.04 2k5pA4 ASN 40 HA -0.03 -0.00 0.35 -0.75 4.76 4.32 2k5pA4 ASN 40 HB2 0.01 0.24 0.01 -0.04 2.88 3.10 2k5pA4 ASN 40 HB3 -0.00 0.01 0.23 -0.04 2.79 2.99 2k5pA4 ASN 40 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 2k5pA4 ASN 40 HD22 -0.01 0.03 0.03 -0.04 7.74 7.75 2k5pA4 GLY 41 H 0.06 0.15 -0.25 -0.55 8.43 7.84 2k5pA4 GLY 41 HA2 0.12 -0.02 0.18 -0.51 4.01 3.78 2k5pA4 GLY 41 HA3 0.16 0.12 0.48 -0.51 4.01 4.25 2k5pA4 GLU 42 H 0.05 0.02 -0.67 -0.55 8.60 7.44 2k5pA4 GLU 42 HA 0.04 0.09 0.64 -0.75 4.29 4.30 2k5pA4 GLU 42 HB2 0.03 0.11 -0.27 -0.04 2.09 1.92 2k5pA4 GLU 42 HB3 0.03 0.12 0.00 -0.04 1.99 2.10 2k5pA4 GLU 42 HG2 0.02 0.04 -0.18 -0.04 2.34 2.17 2k5pA4 GLU 42 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2k5pA4 VAL 43 H 0.04 0.15 0.07 -0.55 8.24 7.95 2k5pA4 VAL 43 HA 0.07 0.12 0.63 -0.75 4.13 4.20 2k5pA4 VAL 43 HB 0.07 -0.05 -0.03 -0.04 2.12 2.06 2k5pA4 VAL 43 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 2k5pA4 VAL 43 HG23 0.11 0.11 -0.01 -0.04 0.95 1.12 2k5pA4 LEU 44 H 0.11 0.28 0.30 -0.55 8.37 8.51 2k5pA4 LEU 44 HA -0.09 0.17 0.89 -0.75 4.35 4.56 2k5pA4 LEU 44 HB2 -0.11 0.02 0.04 -0.04 1.64 1.55 2k5pA4 LEU 44 HB3 -0.28 -0.06 0.01 -0.04 1.64 1.27 2k5pA4 LEU 44 HG 0.01 -0.00 -0.05 -0.04 1.64 1.56 2k5pA4 LEU 44 HD13 -0.03 0.04 -0.05 -0.04 0.93 0.85 2k5pA4 LEU 44 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.90 2k5pA4 GLU 45 H -0.21 0.10 0.14 -0.55 8.60 8.08 2k5pA4 GLU 45 HA -0.18 0.21 0.55 -0.75 4.29 4.12 2k5pA4 GLU 45 HB2 -0.11 0.11 0.12 -0.04 2.09 2.17 2k5pA4 GLU 45 HB3 -0.16 -0.08 0.10 -0.04 1.99 1.81 2k5pA4 GLU 45 HG2 -0.10 -0.14 0.06 -0.04 2.34 2.12 2k5pA4 GLU 45 HG3 -0.08 0.04 0.16 -0.04 2.34 2.42 2k5pA4 ARG 46 H -0.14 0.17 0.18 -0.55 8.46 8.12 2k5pA4 ARG 46 HA -0.02 0.20 0.26 -0.75 4.34 4.03 2k5pA4 ARG 46 HB2 -0.04 -0.08 0.20 -0.04 1.90 1.93 2k5pA4 ARG 46 HB3 0.02 0.02 0.06 -0.04 1.80 1.85 2k5pA4 ARG 46 HG2 -0.01 -0.02 0.12 -0.04 1.67 1.72 2k5pA4 ARG 46 HG3 0.11 0.22 0.15 -0.04 1.67 2.11 2k5pA4 ARG 46 HD2 -0.02 -0.08 0.13 -0.04 3.22 3.21 2k5pA4 ARG 46 HD3 0.02 0.07 0.07 -0.04 3.22 3.34 2k5pA4 GLU 47 H -0.11 0.09 -0.07 -0.55 8.60 7.96 2k5pA4 GLU 47 HA -0.01 0.16 0.65 -0.75 4.29 4.35 2k5pA4 GLU 47 HB2 -0.02 0.04 0.10 -0.04 2.09 2.16 2k5pA4 GLU 47 HB3 -0.03 0.03 0.09 -0.04 1.99 2.03 2k5pA4 GLU 47 HG2 -0.06 0.03 -0.22 -0.04 2.34 2.05 2k5pA4 GLU 47 HG3 -0.04 0.07 -0.01 -0.04 2.34 2.31 2k5pA4 ALA 48 H -0.24 0.11 -0.32 -0.55 8.40 7.41 2k5pA4 ALA 48 HA -0.09 0.05 0.36 -0.75 4.34 3.90 2k5pA4 ALA 48 HB3 -0.22 0.06 0.09 -0.04 1.41 1.29 2k5pA4 PHE 49 H -0.34 0.36 -0.58 -0.55 8.34 7.22 2k5pA4 PHE 49 HA -0.01 0.07 0.45 -0.75 4.62 4.38 2k5pA4 PHE 49 HB2 -0.01 0.14 0.07 -0.04 3.15 3.31 2k5pA4 PHE 49 HB3 -0.01 -0.15 0.01 -0.04 3.06 2.87 2k5pA4 PHE 49 HD2 -0.02 0.05 0.07 -0.04 7.28 7.34 2k5pA4 PHE 49 HE2 -0.02 -0.03 0.00 -0.04 7.38 7.29 2k5pA4 PHE 49 HZ -0.00 0.05 0.08 -0.04 7.32 7.40 2k5pA4 ASP 50 H 0.08 0.48 -0.17 -0.55 8.40 8.24 2k5pA4 ASP 50 HA 0.06 -0.02 0.81 -0.75 4.63 4.73 2k5pA4 ASP 50 HB2 0.03 0.16 0.14 -0.04 2.71 3.01 2k5pA4 ASP 50 HB3 0.03 0.02 0.08 -0.04 2.70 2.78 2k5pA4 ALA 51 H 0.01 0.15 -0.24 -0.55 8.40 7.77 2k5pA4 ALA 51 HA 0.00 0.14 0.63 -0.75 4.34 4.35 2k5pA4 ALA 51 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 2k5pA4 THR 52 H 0.04 0.09 -0.48 -0.55 8.28 7.37 2k5pA4 THR 52 HA 0.02 0.17 0.90 -0.75 4.39 4.72 2k5pA4 THR 52 HB 0.08 -0.09 0.16 -0.04 4.32 4.43 2k5pA4 THR 52 HG23 0.04 -0.01 -0.20 -0.04 1.22 1.01 2k5pA4 THR 53 H 0.02 0.21 0.03 -0.55 8.28 7.99 2k5pA4 THR 53 HA 0.02 0.07 0.49 -0.75 4.39 4.22 2k5pA4 THR 53 HB 0.01 -0.01 0.07 -0.04 4.32 4.35 2k5pA4 THR 53 HG23 0.01 -0.00 -0.32 -0.04 1.22 0.87 2k5pA4 VAL 54 H 0.03 0.55 0.28 -0.55 8.24 8.55 2k5pA4 VAL 54 HA 0.02 0.01 0.60 -0.75 4.13 4.01 2k5pA4 VAL 54 HB 0.02 0.09 0.06 -0.04 2.12 2.25 2k5pA4 VAL 54 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.86 2k5pA4 VAL 54 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.86 2k5pA4 LYS 55 H 0.01 0.11 0.16 -0.55 8.42 8.16 2k5pA4 LYS 55 HA 0.01 0.23 0.89 -0.75 4.32 4.70 2k5pA4 LYS 55 HB2 0.01 -0.03 0.09 -0.04 1.87 1.90 2k5pA4 LYS 55 HB3 0.01 0.05 -0.22 -0.04 1.79 1.59 2k5pA4 LYS 55 HG2 0.01 -0.09 -0.00 -0.04 1.46 1.33 2k5pA4 LYS 55 HG3 0.01 0.09 -0.27 -0.04 1.46 1.25 2k5pA4 LYS 55 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 2k5pA4 LYS 55 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.59 2k5pA4 LYS 55 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.88 2k5pA4 LYS 55 HE3 0.01 0.01 -0.12 -0.04 2.99 2.84 2k5pA4 ASP 56 H 0.01 0.17 0.16 -0.55 8.40 8.19 2k5pA4 ASP 56 HA 0.00 0.08 0.42 -0.75 4.63 4.38 2k5pA4 ASP 56 HB2 0.00 0.10 0.23 -0.04 2.71 3.00 2k5pA4 ASP 56 HB3 0.00 -0.01 0.25 -0.04 2.70 2.90 2k5pA4 GLY 57 H 0.00 0.59 0.54 -0.55 8.43 9.01 2k5pA4 GLY 57 HA2 -0.00 -0.03 0.26 -0.51 4.01 3.73 2k5pA4 GLY 57 HA3 -0.00 0.14 0.82 -0.51 4.01 4.46 2k5pA4 ASP 58 H 0.01 0.32 0.28 -0.55 8.40 8.47 2k5pA4 ASP 58 HA 0.00 0.13 0.61 -0.75 4.63 4.62 2k5pA4 ASP 58 HB2 0.01 0.08 0.16 -0.04 2.71 2.93 2k5pA4 ASP 58 HB3 0.02 -0.06 0.02 -0.04 2.70 2.63 2k5pA4 ALA 59 H 0.00 0.17 0.15 -0.55 8.40 8.18 2k5pA4 ALA 59 HA 0.01 0.28 1.12 -0.75 4.34 4.99 2k5pA4 ALA 59 HB3 -0.02 -0.01 0.05 -0.04 1.41 1.39 2k5pA4 VAL 60 H 0.04 0.43 0.23 -0.55 8.24 8.39 2k5pA4 VAL 60 HA 0.02 0.11 0.85 -0.75 4.13 4.35 2k5pA4 VAL 60 HB 0.03 0.00 -0.05 -0.04 2.12 2.06 2k5pA4 VAL 60 HG13 0.12 0.01 0.05 -0.04 0.97 1.11 2k5pA4 VAL 60 HG23 -0.07 -0.01 -0.24 -0.04 0.95 0.59 2k5pA4 GLU 61 H 0.02 0.57 0.19 -0.55 8.60 8.83 2k5pA4 GLU 61 HA 0.12 -0.07 0.91 -0.75 4.29 4.50 2k5pA4 GLU 61 HB2 0.06 0.03 0.25 -0.04 2.09 2.40 2k5pA4 GLU 61 HB3 0.09 0.11 0.05 -0.04 1.99 2.20 2k5pA4 GLU 61 HG2 0.07 -0.29 -0.04 -0.04 2.34 2.04 2k5pA4 GLU 61 HG3 0.05 0.07 -0.04 -0.04 2.34 2.37 2k5pA4 PHE 62 H 0.34 0.18 0.19 -0.55 8.34 8.49 2k5pA4 PHE 62 HA 0.13 0.16 0.76 -0.75 4.62 4.91 2k5pA4 PHE 62 HB2 0.04 -0.00 0.13 -0.04 3.15 3.28 2k5pA4 PHE 62 HB3 0.14 0.01 -0.05 -0.04 3.06 3.11 2k5pA4 PHE 62 HD2 -0.03 0.01 -0.04 -0.04 7.28 7.18 2k5pA4 PHE 62 HE2 -0.17 -0.00 -0.07 -0.04 7.38 7.10 2k5pA4 PHE 62 HZ -0.13 0.01 -0.08 -0.04 7.32 7.08 2k5pA4 LEU 63 H 0.21 0.48 0.34 -0.55 8.37 8.86 2k5pA4 LEU 63 HA 0.04 0.16 0.74 -0.75 4.35 4.53 2k5pA4 LEU 63 HB2 -0.38 -0.04 0.14 -0.04 1.64 1.31 2k5pA4 LEU 63 HB3 -0.10 0.05 -0.15 -0.04 1.64 1.40 2k5pA4 LEU 63 HG -0.22 0.03 -0.11 -0.04 1.64 1.30 2k5pA4 LEU 63 HD13 -0.33 -0.00 -0.06 -0.04 0.93 0.50 2k5pA4 LEU 63 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.83 2k5pA4 TYR 64 H -0.23 0.22 0.15 -0.55 8.29 7.88 2k5pA4 TYR 64 HA -0.10 0.08 0.44 -0.75 4.56 4.23 2k5pA4 TYR 64 HB2 -0.47 0.25 0.29 -0.04 3.06 3.08 2k5pA4 TYR 64 HB3 -0.29 0.01 0.10 -0.04 2.98 2.76 2k5pA4 TYR 64 HD2 -0.12 0.06 -0.02 -0.04 7.15 7.03 2k5pA4 TYR 64 HE2 -0.05 0.00 -0.02 -0.04 6.85 6.74 2k5pA4 PHE 65 H 0.06 0.39 -0.82 -0.55 8.34 7.41 2k5pA4 PHE 65 HA 0.09 0.09 0.40 -0.75 4.62 4.44 2k5pA4 PHE 65 HB2 0.14 -0.03 -0.07 -0.04 3.15 3.15 2k5pA4 PHE 65 HB3 0.08 -0.00 0.07 -0.04 3.06 3.16 2k5pA4 PHE 65 HD2 0.18 -0.00 0.04 -0.04 7.28 7.45 2k5pA4 PHE 65 HE2 0.09 -0.03 0.00 -0.04 7.38 7.40 2k5pA4 PHE 65 HZ 0.12 0.05 -0.19 -0.04 7.32 7.25 2k5pA4 MET 66 H 0.12 0.01 -0.49 -0.55 8.47 7.56 2k5pA4 MET 66 HA 0.07 0.22 0.59 -0.75 4.52 4.65 2k5pA4 MET 66 HB2 0.05 -0.15 0.10 -0.04 2.15 2.10 2k5pA4 MET 66 HB3 0.08 0.12 -0.16 -0.04 2.03 2.03 2k5pA4 MET 66 HG2 0.06 0.06 -0.11 -0.04 2.63 2.60 2k5pA4 MET 66 HG3 0.14 -0.10 -0.22 -0.04 2.56 2.34 2k5pA4 MET 66 HE3 0.06 0.05 0.01 -0.04 2.10 2.19 2k5pA4 GLY 67 H 0.04 0.09 0.05 -0.55 8.43 8.06 2k5pA4 GLY 67 HA2 0.02 -0.04 0.38 -0.51 4.01 3.87 2k5pA4 GLY 67 HA3 0.01 0.26 0.88 -0.51 4.01 4.65 2k5pA4 GLY 68 H 0.02 0.09 0.18 -0.55 8.43 8.17 2k5pA4 GLY 68 HA2 0.01 0.30 0.71 -0.51 4.01 4.52 2k5pA4 GLY 68 HA3 0.01 0.04 0.30 -0.51 4.01 3.86 2k5pA4 GLY 69 H -0.01 0.04 -0.04 -0.55 8.43 7.87 2k5pA4 GLY 69 HA2 -0.09 0.01 0.25 -0.51 4.01 3.67 2k5pA4 GLY 69 HA3 -0.05 0.15 0.34 -0.51 4.01 3.95 2k5pA4 LYS 70 H -0.00 0.00 -0.34 -0.55 8.42 7.53 2k5pA4 LYS 70 HA 0.01 0.19 0.83 -0.75 4.32 4.60 2k5pA4 LYS 70 HB2 0.01 0.09 -0.03 -0.04 1.87 1.90 2k5pA4 LYS 70 HB3 0.02 -0.04 0.12 -0.04 1.79 1.84 2k5pA4 LYS 70 HG2 0.02 0.02 -0.19 -0.04 1.46 1.27 2k5pA4 LYS 70 HG3 0.02 0.03 -0.00 -0.04 1.46 1.46 2k5pA4 LYS 70 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2k5pA4 LYS 70 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 2k5pA4 LYS 70 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2k5pA4 LYS 70 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.92 2k5pA4 LEU 71 H 0.04 0.27 0.09 -0.55 8.37 8.23 2k5pA4 LEU 71 HA 0.10 0.04 0.28 -0.75 4.35 4.02 2k5pA4 LEU 71 HB2 0.05 0.17 -0.08 -0.04 1.64 1.74 2k5pA4 LEU 71 HB3 0.04 0.02 0.22 -0.04 1.64 1.87 2k5pA4 LEU 71 HG 0.03 0.01 0.06 -0.04 1.64 1.69 2k5pA4 LEU 71 HD13 0.03 -0.00 -0.08 -0.04 0.93 0.83 2k5pA4 LEU 71 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 2k5pA4 GLU 72 H -0.08 0.05 -0.73 -0.55 8.60 7.28 2k5pA4 GLU 72 HA 0.07 0.21 0.06 -0.75 4.29 3.88 2k5pA4 GLU 72 HB2 0.00 -0.09 -0.12 -0.04 2.09 1.84 2k5pA4 GLU 72 HB3 -0.10 -0.01 -0.04 -0.04 1.99 1.81 2k5pA4 GLU 72 HG2 0.11 0.07 0.13 -0.04 2.34 2.61 2k5pA4 GLU 72 HG3 0.15 0.12 0.03 -0.04 2.34 2.60 2k5pA4 HIS 73 H -0.15 0.11 -0.84 -0.55 8.41 6.98 2k5pA4 HIS 73 HA -0.19 0.06 0.50 -0.75 4.63 4.23 2k5pA4 HIS 73 HB2 -0.20 0.04 0.10 -0.04 3.26 3.16 2k5pA4 HIS 73 HB3 -0.18 0.02 0.01 -0.04 3.20 3.00 2k5pA4 HIS 73 HD2 -0.10 -0.08 -0.12 -0.04 6.97 6.63 2k5pA4 HIS 73 HE1 -0.04 0.03 -0.03 -0.04 7.75 7.67 2k5pA4 HIS 74 H -0.20 0.32 0.20 -0.55 8.41 8.18 2k5pA4 HIS 74 HA -0.09 0.13 0.83 -0.75 4.63 4.75 2k5pA4 HIS 74 HB2 -0.20 -0.02 0.01 -0.04 3.26 3.01 2k5pA4 HIS 74 HB3 -0.10 0.05 -0.07 -0.04 3.20 3.04 2k5pA4 HIS 74 HD2 -0.01 0.02 -0.14 -0.04 6.97 6.79 2k5pA4 HIS 74 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.66 2k5pA4 HIS 75 H 0.02 0.15 0.06 -0.55 8.41 8.10 2k5pA4 HIS 75 HA -0.10 0.00 0.53 -0.75 4.63 4.31 2k5pA4 HIS 75 HB2 -0.00 -0.01 0.15 -0.04 3.26 3.35 2k5pA4 HIS 75 HB3 0.01 0.08 0.00 -0.04 3.20 3.24 2k5pA4 HIS 75 HD2 0.02 0.02 0.01 -0.04 6.97 6.97 2k5pA4 HIS 75 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 2k5pA4 HIS 76 H -0.03 0.07 0.25 -0.55 8.41 8.16 2k5pA4 HIS 76 HA 0.06 0.08 0.41 -0.75 4.63 4.42 2k5pA4 HIS 76 HB2 -0.01 -0.01 0.13 -0.04 3.26 3.32 2k5pA4 HIS 76 HB3 -0.07 -0.02 0.10 -0.04 3.20 3.17 2k5pA4 HIS 76 HD2 0.02 -0.02 0.01 -0.04 6.97 6.94 2k5pA4 HIS 76 HE1 -0.03 -0.07 0.09 -0.04 7.75 7.70 2k5pA4 HIS 77 H 0.13 0.06 0.12 -0.55 8.41 8.17 2k5pA4 HIS 77 HA -0.12 0.15 0.42 -0.75 4.63 4.32 2k5pA4 HIS 77 HB2 -0.15 -0.04 0.11 -0.04 3.26 3.15 2k5pA4 HIS 77 HB3 -0.04 0.06 0.08 -0.04 3.20 3.26 2k5pA4 HIS 77 HD2 0.03 0.07 -0.07 -0.04 6.97 6.95 2k5pA4 HIS 77 HE1 0.01 0.04 -0.15 -0.04 7.75 7.61 2k5pA4 HIS 78 H -0.23 0.16 0.04 -0.55 8.41 7.83 2k5pA4 HIS 78 HA -0.03 0.23 0.59 -0.75 4.63 4.66 2k5pA4 HIS 78 HB2 0.04 0.01 0.05 -0.04 3.26 3.32 2k5pA4 HIS 78 HB3 0.02 0.09 -0.09 -0.04 3.20 3.18 2k5pA4 HIS 78 HD2 0.06 0.01 0.03 -0.04 6.97 7.02 2k5pA4 HIS 78 HE1 0.04 0.01 -0.02 -0.04 7.75 7.73