============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 4 0.840 -3.523 -3.920 1.336 -99.200 -91.000 TYR 11 0.840 6.655 0.578 -0.749 -99.200 -91.000 TYR 13 0.840 0.560 -0.456 3.892 -99.200 -91.000 PHE 30 1.000 -2.692 1.110 0.495 -99.200 -91.000 TRP 37 1.040 0.500 6.084 2.616 -99.200 -91.000 TRP6 37 1.020 0.699 4.599 0.809 -99.200 -91.000 PHE 49 1.000 0.028 0.629 -2.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkdA6 MET 1 HA -0.05 -0.07 0.23 -0.75 4.52 3.87 2kkdA6 MET 1 HB2 -0.03 -0.04 0.07 -0.04 2.15 2.10 2kkdA6 MET 1 HB3 -0.04 0.04 -0.08 -0.04 2.03 1.90 2kkdA6 MET 1 HG2 -0.03 -0.00 0.05 -0.04 2.63 2.61 2kkdA6 MET 1 HG3 -0.02 -0.03 0.03 -0.04 2.56 2.50 2kkdA6 MET 1 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.04 2kkdA6 LYS 2 H -0.11 0.24 0.15 -0.55 8.42 8.15 2kkdA6 LYS 2 HA -0.24 0.09 0.48 -0.75 4.32 3.90 2kkdA6 LYS 2 HB2 -0.11 0.02 -0.19 -0.04 1.87 1.55 2kkdA6 LYS 2 HB3 -0.20 -0.17 0.15 -0.04 1.79 1.52 2kkdA6 LYS 2 HG2 -0.07 0.39 0.11 -0.04 1.46 1.85 2kkdA6 LYS 2 HG3 -0.06 -0.05 0.01 -0.04 1.46 1.32 2kkdA6 LYS 2 HD2 0.03 -0.08 0.06 -0.04 1.69 1.66 2kkdA6 LYS 2 HD3 -0.42 -0.23 0.13 -0.04 1.68 1.12 2kkdA6 LYS 2 HE2 -0.11 -0.07 -0.03 -0.04 2.99 2.74 2kkdA6 LYS 2 HE3 -0.05 0.38 0.16 -0.04 2.99 3.44 2kkdA6 LYS 3 H -0.58 0.03 0.12 -0.55 8.42 7.43 2kkdA6 LYS 3 HA -0.39 -0.02 0.53 -0.75 4.32 3.69 2kkdA6 LYS 3 HB2 -0.15 0.26 0.20 -0.04 1.87 2.14 2kkdA6 LYS 3 HB3 -0.13 0.04 0.13 -0.04 1.79 1.79 2kkdA6 LYS 3 HG2 -0.17 -0.13 -0.15 -0.04 1.46 0.97 2kkdA6 LYS 3 HG3 -0.11 0.03 -0.06 -0.04 1.46 1.28 2kkdA6 LYS 3 HD2 -0.14 0.25 0.21 -0.04 1.69 1.97 2kkdA6 LYS 3 HD3 -0.14 -0.13 0.15 -0.04 1.68 1.51 2kkdA6 LYS 3 HE2 -0.09 -0.06 0.03 -0.04 2.99 2.82 2kkdA6 LYS 3 HE3 -0.08 0.03 0.00 -0.04 2.99 2.90 2kkdA6 TYR 4 H -0.05 0.07 0.20 -0.55 8.29 7.96 2kkdA6 TYR 4 HA -0.02 0.13 1.03 -0.75 4.56 4.94 2kkdA6 TYR 4 HB2 -0.34 -0.06 -0.05 -0.04 3.06 2.57 2kkdA6 TYR 4 HB3 -0.13 0.18 -0.26 -0.04 2.98 2.72 2kkdA6 TYR 4 HD2 -0.08 0.03 -0.10 -0.04 7.15 6.96 2kkdA6 TYR 4 HE2 0.14 0.03 -0.02 -0.04 6.85 6.96 2kkdA6 VAL 5 H 0.28 0.72 0.36 -0.55 8.24 9.05 2kkdA6 VAL 5 HA 0.37 -0.00 0.43 -0.75 4.13 4.18 2kkdA6 VAL 5 HB 0.07 0.05 -0.11 -0.04 2.12 2.09 2kkdA6 VAL 5 HG13 0.03 0.03 -0.09 -0.04 0.97 0.91 2kkdA6 VAL 5 HG23 0.07 -0.00 -0.17 -0.04 0.95 0.80 2kkdA6 CYS 6 H -0.07 -0.13 0.14 -0.55 8.50 7.88 2kkdA6 CYS 6 HA -0.96 0.17 0.69 -0.75 4.58 3.73 2kkdA6 CYS 6 HB2 -1.08 0.14 0.11 -0.04 2.97 2.10 2kkdA6 CYS 6 HB3 -0.21 -0.24 0.26 -0.04 2.97 2.74 2kkdA6 THR 7 H -0.21 0.12 0.03 -0.55 8.28 7.68 2kkdA6 THR 7 HA -0.05 0.20 0.42 -0.75 4.39 4.20 2kkdA6 THR 7 HB -0.03 0.07 -0.01 -0.04 4.32 4.31 2kkdA6 THR 7 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 2kkdA6 VAL 8 H -0.11 -0.12 -0.11 -0.55 8.24 7.35 2kkdA6 VAL 8 HA -0.03 0.18 0.39 -0.75 4.13 3.91 2kkdA6 VAL 8 HB -0.06 -0.32 0.17 -0.04 2.12 1.86 2kkdA6 VAL 8 HG13 -0.02 0.05 -0.08 -0.04 0.97 0.88 2kkdA6 VAL 8 HG23 -0.04 0.02 0.04 -0.04 0.95 0.92 2kkdA6 CYS 9 H -0.05 -0.15 -0.01 -0.55 8.50 7.74 2kkdA6 CYS 9 HA -0.01 0.26 0.64 -0.75 4.58 4.71 2kkdA6 CYS 9 HB2 0.00 0.13 -0.02 -0.04 2.97 3.04 2kkdA6 CYS 9 HB3 -0.02 -0.03 0.02 -0.04 2.97 2.90 2kkdA6 GLY 10 H -0.04 -0.25 -0.08 -0.55 8.43 7.51 2kkdA6 GLY 10 HA2 -0.04 -0.18 0.47 -0.51 4.01 3.75 2kkdA6 GLY 10 HA3 0.02 0.34 0.73 -0.51 4.01 4.60 2kkdA6 TYR 11 H 0.17 -0.12 0.09 -0.55 8.29 7.89 2kkdA6 TYR 11 HA 0.13 0.30 0.87 -0.75 4.56 5.11 2kkdA6 TYR 11 HB2 0.13 0.06 -0.14 -0.04 3.06 3.08 2kkdA6 TYR 11 HB3 0.29 -0.18 0.08 -0.04 2.98 3.13 2kkdA6 TYR 11 HD2 0.36 -0.06 -0.02 -0.04 7.15 7.39 2kkdA6 TYR 11 HE2 0.30 -0.01 -0.00 -0.04 6.85 7.09 2kkdA6 GLU 12 H 0.08 0.19 0.00 -0.55 8.60 8.33 2kkdA6 GLU 12 HA 0.11 0.23 0.53 -0.75 4.29 4.40 2kkdA6 GLU 12 HB2 0.02 0.00 0.15 -0.04 2.09 2.21 2kkdA6 GLU 12 HB3 -0.04 -0.03 0.11 -0.04 1.99 1.99 2kkdA6 GLU 12 HG2 -0.07 0.00 -0.27 -0.04 2.34 1.97 2kkdA6 GLU 12 HG3 -0.02 0.15 0.09 -0.04 2.34 2.52 2kkdA6 TYR 13 H 0.15 0.09 0.17 -0.55 8.29 8.16 2kkdA6 TYR 13 HA -0.25 0.17 0.75 -0.75 4.56 4.48 2kkdA6 TYR 13 HB2 -0.20 0.04 0.06 -0.04 3.06 2.92 2kkdA6 TYR 13 HB3 -0.14 -0.13 0.10 -0.04 2.98 2.77 2kkdA6 TYR 13 HD2 0.23 -0.05 -0.04 -0.04 7.15 7.25 2kkdA6 TYR 13 HE2 0.01 -0.06 -0.14 -0.04 6.85 6.62 2kkdA6 ASP 14 H -0.53 0.27 0.18 -0.55 8.40 7.77 2kkdA6 ASP 14 HA -0.32 0.25 1.02 -0.75 4.63 4.83 2kkdA6 ASP 14 HB2 -0.20 -0.21 0.10 -0.04 2.71 2.36 2kkdA6 ASP 14 HB3 -0.16 0.09 0.06 -0.04 2.70 2.66 2kkdA6 PRO 15 HA -0.22 0.11 0.52 -0.51 4.44 4.35 2kkdA6 PRO 15 HB2 0.06 0.21 0.06 -0.04 2.28 2.56 2kkdA6 PRO 15 HB3 0.37 -0.26 0.23 -0.04 2.02 2.31 2kkdA6 PRO 15 HG2 -0.06 0.09 0.13 -0.04 2.03 2.14 2kkdA6 PRO 15 HG3 0.05 -0.08 0.15 -0.04 2.03 2.12 2kkdA6 PRO 15 HD2 -0.18 0.08 0.31 -0.04 3.68 3.85 2kkdA6 PRO 15 HD3 -0.21 0.41 0.24 -0.04 3.65 4.05 2kkdA6 ALA 16 H -0.13 0.15 0.00 -0.55 8.40 7.87 2kkdA6 ALA 16 HA -0.04 0.10 0.55 -0.75 4.34 4.19 2kkdA6 ALA 16 HB3 -0.06 0.03 0.06 -0.04 1.41 1.41 2kkdA6 GLU 17 H -0.16 -0.01 -0.75 -0.55 8.60 7.13 2kkdA6 GLU 17 HA -0.04 0.21 0.89 -0.75 4.29 4.60 2kkdA6 GLU 17 HB2 -0.08 -0.08 -0.03 -0.04 2.09 1.87 2kkdA6 GLU 17 HB3 -0.09 0.08 0.05 -0.04 1.99 1.99 2kkdA6 GLU 17 HG2 0.00 -0.01 -0.09 -0.04 2.34 2.20 2kkdA6 GLU 17 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 2kkdA6 GLY 18 H -0.19 0.76 0.19 -0.55 8.43 8.64 2kkdA6 GLY 18 HA2 0.05 0.03 0.15 -0.51 4.01 3.73 2kkdA6 GLY 18 HA3 0.04 0.27 0.47 -0.51 4.01 4.29 2kkdA6 ASP 19 H 0.13 0.38 0.04 -0.55 8.40 8.40 2kkdA6 ASP 19 HA 0.26 0.13 0.47 -0.75 4.63 4.73 2kkdA6 ASP 19 HB2 0.50 0.11 -0.41 -0.04 2.71 2.87 2kkdA6 ASP 19 HB3 0.52 -0.11 0.03 -0.04 2.70 3.10 2kkdA6 PRO 20 HA 0.09 0.10 0.61 -0.51 4.44 4.73 2kkdA6 PRO 20 HB2 0.06 0.09 -0.03 -0.04 2.28 2.36 2kkdA6 PRO 20 HB3 0.06 0.08 0.09 -0.04 2.02 2.21 2kkdA6 PRO 20 HG2 0.09 0.06 0.09 -0.04 2.03 2.23 2kkdA6 PRO 20 HG3 0.08 0.09 0.06 -0.04 2.03 2.22 2kkdA6 PRO 20 HD2 0.18 0.09 0.22 -0.04 3.68 4.13 2kkdA6 PRO 20 HD3 0.13 0.19 0.10 -0.04 3.65 4.03 2kkdA6 ASP 21 H 0.12 0.13 -0.00 -0.55 8.40 8.10 2kkdA6 ASP 21 HA 0.02 0.07 0.31 -0.75 4.63 4.27 2kkdA6 ASP 21 HB2 0.06 -0.02 0.15 -0.04 2.71 2.86 2kkdA6 ASP 21 HB3 -0.01 -0.02 -0.01 -0.04 2.70 2.62 2kkdA6 ASN 22 H 0.16 -0.11 -0.57 -0.55 8.53 7.47 2kkdA6 ASN 22 HA 0.03 0.21 0.90 -0.75 4.76 5.15 2kkdA6 ASN 22 HB2 0.38 -0.07 -0.03 -0.04 2.88 3.12 2kkdA6 ASN 22 HB3 0.19 0.04 -0.08 -0.04 2.79 2.91 2kkdA6 ASN 22 HD21 -0.18 0.01 -0.08 -0.04 7.03 6.74 2kkdA6 ASN 22 HD22 0.04 0.01 -0.05 -0.04 7.74 7.70 2kkdA6 GLY 23 H 0.16 0.21 0.02 -0.55 8.43 8.28 2kkdA6 GLY 23 HA2 0.08 -0.07 0.44 -0.51 4.01 3.94 2kkdA6 GLY 23 HA3 0.06 0.17 0.92 -0.51 4.01 4.65 2kkdA6 VAL 24 H 0.10 0.19 0.10 -0.55 8.24 8.09 2kkdA6 VAL 24 HA 0.05 0.18 0.86 -0.75 4.13 4.47 2kkdA6 VAL 24 HB 0.14 -0.19 0.04 -0.04 2.12 2.06 2kkdA6 VAL 24 HG13 0.05 0.10 -0.10 -0.04 0.97 0.98 2kkdA6 VAL 24 HG23 0.06 0.08 -0.24 -0.04 0.95 0.82 2kkdA6 LYS 25 H 0.02 0.11 0.12 -0.55 8.42 8.12 2kkdA6 LYS 25 HA 0.02 0.17 0.71 -0.75 4.32 4.47 2kkdA6 LYS 25 HB2 0.01 0.07 0.12 -0.04 1.87 2.03 2kkdA6 LYS 25 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 2kkdA6 LYS 25 HG2 0.01 -0.09 -0.23 -0.04 1.46 1.10 2kkdA6 LYS 25 HG3 0.00 0.10 -0.10 -0.04 1.46 1.43 2kkdA6 LYS 25 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 2kkdA6 LYS 25 HD3 0.00 -0.05 0.00 -0.04 1.68 1.59 2kkdA6 LYS 25 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2kkdA6 LYS 25 HE3 0.00 0.06 -0.05 -0.04 2.99 2.96 2kkdA6 PRO 26 HA -0.02 -0.11 -0.22 -0.51 4.44 3.58 2kkdA6 PRO 26 HB2 -0.01 0.05 0.10 -0.04 2.28 2.38 2kkdA6 PRO 26 HB3 -0.01 -0.03 0.33 -0.04 2.02 2.26 2kkdA6 PRO 26 HG2 -0.00 -0.03 0.13 -0.04 2.03 2.08 2kkdA6 PRO 26 HG3 0.00 -0.01 0.15 -0.04 2.03 2.13 2kkdA6 PRO 26 HD2 0.01 0.02 0.23 -0.04 3.68 3.89 2kkdA6 PRO 26 HD3 0.01 0.10 0.29 -0.04 3.65 4.01 2kkdA6 GLY 27 H -0.03 0.09 0.15 -0.55 8.43 8.09 2kkdA6 GLY 27 HA2 -0.01 -0.10 0.32 -0.51 4.01 3.71 2kkdA6 GLY 27 HA3 -0.01 0.13 0.70 -0.51 4.01 4.32 2kkdA6 THR 28 H 0.00 0.20 -0.24 -0.55 8.28 7.70 2kkdA6 THR 28 HA 0.01 0.05 0.47 -0.75 4.39 4.17 2kkdA6 THR 28 HB 0.04 0.05 0.00 -0.04 4.32 4.36 2kkdA6 THR 28 HG23 -0.03 -0.01 -0.03 -0.04 1.22 1.11 2kkdA6 SER 29 H 0.01 0.18 0.15 -0.55 8.46 8.26 2kkdA6 SER 29 HA 0.21 0.20 1.00 -0.75 4.49 5.15 2kkdA6 SER 29 HB2 0.15 -0.01 0.08 -0.04 3.95 4.12 2kkdA6 SER 29 HB3 0.07 0.16 -0.01 -0.04 3.93 4.10 2kkdA6 PHE 30 H 0.38 0.21 0.12 -0.55 8.34 8.49 2kkdA6 PHE 30 HA -0.75 0.09 0.32 -0.75 4.62 3.53 2kkdA6 PHE 30 HB2 -0.72 -0.02 0.07 -0.04 3.15 2.43 2kkdA6 PHE 30 HB3 -1.38 0.05 -0.05 -0.04 3.06 1.64 2kkdA6 PHE 30 HD2 -1.70 0.02 -0.15 -0.04 7.28 5.42 2kkdA6 PHE 30 HE2 -1.08 0.10 -0.06 -0.04 7.38 6.30 2kkdA6 PHE 30 HZ -0.18 -0.10 -0.04 -0.04 7.32 6.97 2kkdA6 ASP 31 H -0.02 -0.02 -0.66 -0.55 8.40 7.15 2kkdA6 ASP 31 HA -0.10 0.17 0.44 -0.75 4.63 4.39 2kkdA6 ASP 31 HB2 0.04 -0.06 0.01 -0.04 2.71 2.65 2kkdA6 ASP 31 HB3 -0.00 0.02 -0.08 -0.04 2.70 2.59 2kkdA6 ASP 32 H -0.19 0.50 -0.32 -0.55 8.40 7.84 2kkdA6 ASP 32 HA -0.10 0.21 0.91 -0.75 4.63 4.90 2kkdA6 ASP 32 HB2 -0.06 -0.12 0.09 -0.04 2.71 2.57 2kkdA6 ASP 32 HB3 -0.10 -0.01 -0.05 -0.04 2.70 2.49 2kkdA6 LEU 33 H -0.45 -0.02 -0.20 -0.55 8.37 7.15 2kkdA6 LEU 33 HA -0.37 0.04 0.31 -0.75 4.35 3.58 2kkdA6 LEU 33 HB2 -1.28 0.20 0.08 -0.04 1.64 0.60 2kkdA6 LEU 33 HB3 -1.07 0.06 -0.05 -0.04 1.64 0.54 2kkdA6 LEU 33 HG -0.81 -0.05 -0.11 -0.04 1.64 0.63 2kkdA6 LEU 33 HD13 -3.04 -0.01 -0.07 -0.04 0.93 -2.23 2kkdA6 LEU 33 HD23 -0.82 0.01 -0.07 -0.04 0.89 -0.04 2kkdA6 PRO 34 HA -0.05 0.14 0.57 -0.51 4.44 4.59 2kkdA6 PRO 34 HB2 0.05 -0.12 0.02 -0.04 2.28 2.19 2kkdA6 PRO 34 HB3 0.00 0.10 0.11 -0.04 2.02 2.20 2kkdA6 PRO 34 HG2 0.17 -0.03 0.06 -0.04 2.03 2.20 2kkdA6 PRO 34 HG3 0.05 0.13 0.06 -0.04 2.03 2.23 2kkdA6 PRO 34 HD2 -0.11 0.03 0.15 -0.04 3.68 3.71 2kkdA6 PRO 34 HD3 -0.12 0.17 0.17 -0.04 3.65 3.83 2kkdA6 ALA 35 H -0.02 0.18 0.17 -0.55 8.40 8.18 2kkdA6 ALA 35 HA 0.01 0.09 0.31 -0.75 4.34 4.00 2kkdA6 ALA 35 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 2kkdA6 ASP 36 H 0.04 0.01 -0.26 -0.55 8.40 7.64 2kkdA6 ASP 36 HA 0.03 0.03 0.29 -0.75 4.63 4.22 2kkdA6 ASP 36 HB2 0.03 -0.07 0.03 -0.04 2.71 2.66 2kkdA6 ASP 36 HB3 0.02 0.04 -0.13 -0.04 2.70 2.59 2kkdA6 TRP 37 H 0.18 0.25 -0.50 -0.55 7.97 7.36 2kkdA6 TRP 37 HA -0.04 -0.05 0.33 -0.75 4.62 4.10 2kkdA6 TRP 37 HB2 -0.13 -0.08 0.11 -0.04 3.23 3.08 2kkdA6 TRP 37 HB3 -0.24 0.14 0.01 -0.04 3.23 3.10 2kkdA6 TRP 37 HD1 -0.06 0.02 -0.05 -0.04 7.22 7.08 2kkdA6 TRP 37 HE1 0.05 -0.09 -0.06 -0.04 10.20 10.06 2kkdA6 TRP 37 HE3 -0.13 0.02 -0.71 -0.04 7.59 6.74 2kkdA6 TRP 37 HZ2 0.28 -0.00 -0.03 -0.04 7.44 7.65 2kkdA6 TRP 37 HZ3 0.49 -0.12 -0.19 -0.04 7.13 7.27 2kkdA6 TRP 37 HH2 0.37 -0.06 -0.09 -0.04 7.19 7.37 2kkdA6 VAL 38 H -0.96 0.21 0.17 -0.55 8.24 7.12 2kkdA6 VAL 38 HA 0.18 -0.05 0.76 -0.75 4.13 4.26 2kkdA6 VAL 38 HB -0.05 0.07 -0.41 -0.04 2.12 1.69 2kkdA6 VAL 38 HG13 0.04 0.09 -0.12 -0.04 0.97 0.94 2kkdA6 VAL 38 HG23 -0.21 -0.03 -0.11 -0.04 0.95 0.57 2kkdA6 CYS 39 H 0.24 0.59 0.19 -0.55 8.50 8.97 2kkdA6 CYS 39 HA 0.43 0.13 0.36 -0.75 4.58 4.75 2kkdA6 CYS 39 HB2 0.27 0.05 0.15 -0.04 2.97 3.40 2kkdA6 CYS 39 HB3 0.06 -0.21 0.34 -0.04 2.97 3.12 2kkdA6 PRO 40 HA -0.25 0.15 0.48 -0.51 4.44 4.31 2kkdA6 PRO 40 HB2 -0.15 0.01 0.26 -0.04 2.28 2.36 2kkdA6 PRO 40 HB3 -0.28 0.06 0.13 -0.04 2.02 1.89 2kkdA6 PRO 40 HG2 0.20 0.01 0.10 -0.04 2.03 2.31 2kkdA6 PRO 40 HG3 -0.06 -0.01 0.09 -0.04 2.03 2.01 2kkdA6 PRO 40 HD2 0.46 0.03 0.12 -0.04 3.68 4.25 2kkdA6 PRO 40 HD3 -1.10 0.16 0.05 -0.04 3.65 2.71 2kkdA6 VAL 41 H -0.13 0.33 -0.30 -0.55 8.24 7.59 2kkdA6 VAL 41 HA -0.17 0.23 0.68 -0.75 4.13 4.12 2kkdA6 VAL 41 HB -0.07 -0.22 -0.07 -0.04 2.12 1.72 2kkdA6 VAL 41 HG13 -0.06 0.03 -0.11 -0.04 0.97 0.79 2kkdA6 VAL 41 HG23 -0.71 0.05 -0.30 -0.04 0.95 -0.05 2kkdA6 CYS 42 H -0.05 -0.13 0.18 -0.55 8.50 7.95 2kkdA6 CYS 42 HA -0.04 0.33 0.96 -0.75 4.58 5.07 2kkdA6 CYS 42 HB2 -0.03 0.12 0.06 -0.04 2.97 3.08 2kkdA6 CYS 42 HB3 -0.03 -0.01 0.01 -0.04 2.97 2.90 2kkdA6 GLY 43 H -0.06 -0.07 0.31 -0.55 8.43 8.07 2kkdA6 GLY 43 HA2 -0.09 0.13 0.21 -0.51 4.01 3.75 2kkdA6 GLY 43 HA3 -0.06 0.24 0.84 -0.51 4.01 4.53 2kkdA6 ALA 44 H -0.02 -0.21 0.21 -0.55 8.40 7.82 2kkdA6 ALA 44 HA 0.00 0.25 0.56 -0.75 4.34 4.40 2kkdA6 ALA 44 HB3 -0.04 -0.02 0.13 -0.04 1.41 1.44 2kkdA6 PRO 45 HA 0.14 0.26 0.67 -0.51 4.44 5.00 2kkdA6 PRO 45 HB2 0.09 -0.08 0.09 -0.04 2.28 2.33 2kkdA6 PRO 45 HB3 0.06 0.17 0.14 -0.04 2.02 2.36 2kkdA6 PRO 45 HG2 0.05 0.01 0.11 -0.04 2.03 2.16 2kkdA6 PRO 45 HG3 0.03 0.13 0.12 -0.04 2.03 2.27 2kkdA6 PRO 45 HD2 0.03 0.00 0.26 -0.04 3.68 3.93 2kkdA6 PRO 45 HD3 0.02 0.26 0.30 -0.04 3.65 4.19 2kkdA6 LYS 46 H 0.33 0.61 0.31 -0.55 8.42 9.12 2kkdA6 LYS 46 HA 0.86 -0.11 0.34 -0.75 4.32 4.65 2kkdA6 LYS 46 HB2 0.06 -0.02 0.01 -0.04 1.87 1.87 2kkdA6 LYS 46 HB3 0.43 0.14 0.01 -0.04 1.79 2.32 2kkdA6 LYS 46 HG2 0.06 0.22 -0.04 -0.04 1.46 1.65 2kkdA6 LYS 46 HG3 0.14 -0.16 -0.05 -0.04 1.46 1.34 2kkdA6 LYS 46 HD2 0.01 -0.04 -0.21 -0.04 1.69 1.41 2kkdA6 LYS 46 HD3 0.08 -0.04 -0.25 -0.04 1.68 1.43 2kkdA6 LYS 46 HE2 -0.22 0.03 -0.15 -0.04 2.99 2.61 2kkdA6 LYS 46 HE3 -0.54 -0.05 -0.22 -0.04 2.99 2.13 2kkdA6 SER 47 H 0.16 0.01 -0.66 -0.55 8.46 7.43 2kkdA6 SER 47 HA 0.11 0.09 0.30 -0.75 4.49 4.23 2kkdA6 SER 47 HB2 0.08 -0.03 0.04 -0.04 3.95 4.00 2kkdA6 SER 47 HB3 0.07 0.00 -0.07 -0.04 3.93 3.89 2kkdA6 GLU 48 H 0.16 0.86 -0.25 -0.55 8.60 8.82 2kkdA6 GLU 48 HA 0.05 0.15 0.71 -0.75 4.29 4.45 2kkdA6 GLU 48 HB2 0.02 -0.12 0.11 -0.04 2.09 2.06 2kkdA6 GLU 48 HB3 -0.01 -0.10 0.04 -0.04 1.99 1.88 2kkdA6 GLU 48 HG2 0.04 0.05 -0.06 -0.04 2.34 2.32 2kkdA6 GLU 48 HG3 0.06 0.06 0.10 -0.04 2.34 2.52 2kkdA6 PHE 49 H 0.26 0.04 -0.01 -0.55 8.34 8.07 2kkdA6 PHE 49 HA -0.02 -0.09 0.44 -0.75 4.62 4.21 2kkdA6 PHE 49 HB2 0.14 0.10 0.16 -0.04 3.15 3.50 2kkdA6 PHE 49 HB3 -0.56 0.03 -0.12 -0.04 3.06 2.36 2kkdA6 PHE 49 HD2 0.19 0.09 -0.15 -0.04 7.28 7.37 2kkdA6 PHE 49 HE2 0.40 -0.05 -0.18 -0.04 7.38 7.50 2kkdA6 PHE 49 HZ 0.49 0.19 -0.02 -0.04 7.32 7.93 2kkdA6 GLU 50 H 0.12 0.45 0.36 -0.55 8.60 8.99 2kkdA6 GLU 50 HA 0.07 0.24 0.90 -0.75 4.29 4.74 2kkdA6 GLU 50 HB2 0.05 -0.01 0.05 -0.04 2.09 2.14 2kkdA6 GLU 50 HB3 0.04 0.19 -0.07 -0.04 1.99 2.11 2kkdA6 GLU 50 HG2 0.03 -0.04 -0.05 -0.04 2.34 2.24 2kkdA6 GLU 50 HG3 0.05 -0.07 -0.44 -0.04 2.34 1.83 2kkdA6 ALA 51 H 0.11 0.23 0.09 -0.55 8.40 8.28 2kkdA6 ALA 51 HA 0.14 0.05 0.78 -0.75 4.34 4.55 2kkdA6 ALA 51 HB3 0.12 0.01 -0.01 -0.04 1.41 1.48 2kkdA6 ALA 52 H 0.02 0.20 0.12 -0.55 8.40 8.19 2kkdA6 ALA 52 HA 0.01 0.09 0.17 -0.75 4.34 3.85 2kkdA6 ALA 52 HB3 0.00 0.02 0.03 -0.04 1.41 1.42