============================================================================= 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 -3.549 -4.314 1.211 -99.200 -91.000 TYR 11 0.840 5.036 0.848 -1.378 -99.200 -91.000 TYR 13 0.840 0.178 -0.469 3.852 -99.200 -91.000 PHE 30 1.000 -3.798 1.070 0.406 -99.200 -91.000 TRP 37 1.040 0.277 5.324 2.689 -99.200 -91.000 TRP6 37 1.020 -0.059 3.613 1.117 -99.200 -91.000 PHE 49 1.000 -0.737 0.860 -2.937 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkdA9 MET 1 HA -0.04 -0.02 0.21 -0.75 4.52 3.91 2kkdA9 MET 1 HB2 -0.02 -0.07 0.08 -0.04 2.15 2.10 2kkdA9 MET 1 HB3 -0.01 0.00 -0.06 -0.04 2.03 1.91 2kkdA9 MET 1 HG2 -0.01 -0.00 0.02 -0.04 2.63 2.60 2kkdA9 MET 1 HG3 -0.02 -0.00 0.03 -0.04 2.56 2.53 2kkdA9 MET 1 HE3 -0.00 0.03 -0.01 -0.04 2.10 2.08 2kkdA9 LYS 2 H -0.15 0.19 0.05 -0.55 8.42 7.96 2kkdA9 LYS 2 HA -0.18 0.14 0.77 -0.75 4.32 4.29 2kkdA9 LYS 2 HB2 -0.21 0.01 -0.04 -0.04 1.87 1.59 2kkdA9 LYS 2 HB3 -0.08 0.09 -0.10 -0.04 1.79 1.66 2kkdA9 LYS 2 HG2 -0.02 -0.05 0.05 -0.04 1.46 1.40 2kkdA9 LYS 2 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.40 2kkdA9 LYS 2 HD2 0.07 0.04 -0.05 -0.04 1.69 1.70 2kkdA9 LYS 2 HD3 0.05 0.02 -0.08 -0.04 1.68 1.63 2kkdA9 LYS 2 HE2 0.38 -0.07 0.01 -0.04 2.99 3.26 2kkdA9 LYS 2 HE3 0.18 0.02 -0.02 -0.04 2.99 3.13 2kkdA9 LYS 3 H -0.24 0.20 0.12 -0.55 8.42 7.94 2kkdA9 LYS 3 HA -0.43 0.15 0.90 -0.75 4.32 4.19 2kkdA9 LYS 3 HB2 -0.12 0.02 0.16 -0.04 1.87 1.90 2kkdA9 LYS 3 HB3 -0.09 0.06 0.08 -0.04 1.79 1.79 2kkdA9 LYS 3 HG2 -0.15 -0.06 -0.09 -0.04 1.46 1.11 2kkdA9 LYS 3 HG3 -0.09 -0.01 0.00 -0.04 1.46 1.33 2kkdA9 LYS 3 HD2 -0.18 0.16 0.16 -0.04 1.69 1.80 2kkdA9 LYS 3 HD3 -0.12 -0.09 0.01 -0.04 1.68 1.44 2kkdA9 LYS 3 HE2 -0.08 -0.13 -0.08 -0.04 2.99 2.67 2kkdA9 LYS 3 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.82 2kkdA9 TYR 4 H -0.09 0.16 0.26 -0.55 8.29 8.07 2kkdA9 TYR 4 HA 0.04 -0.00 1.00 -0.75 4.56 4.85 2kkdA9 TYR 4 HB2 0.30 -0.04 0.02 -0.04 3.06 3.30 2kkdA9 TYR 4 HB3 0.06 0.06 -0.14 -0.04 2.98 2.91 2kkdA9 TYR 4 HD2 0.18 -0.04 -0.07 -0.04 7.15 7.18 2kkdA9 TYR 4 HE2 0.13 -0.05 0.00 -0.04 6.85 6.89 2kkdA9 VAL 5 H 0.24 0.56 0.38 -0.55 8.24 8.86 2kkdA9 VAL 5 HA 0.08 0.21 0.60 -0.75 4.13 4.26 2kkdA9 VAL 5 HB 0.03 -0.09 -0.28 -0.04 2.12 1.75 2kkdA9 VAL 5 HG13 -0.04 0.00 -0.16 -0.04 0.97 0.74 2kkdA9 VAL 5 HG23 0.02 0.00 -0.14 -0.04 0.95 0.79 2kkdA9 CYS 6 H -0.19 0.05 0.19 -0.55 8.50 8.00 2kkdA9 CYS 6 HA -0.96 0.17 0.73 -0.75 4.58 3.77 2kkdA9 CYS 6 HB2 -0.56 0.04 0.02 -0.04 2.97 2.43 2kkdA9 CYS 6 HB3 -0.11 -0.14 -0.02 -0.04 2.97 2.66 2kkdA9 THR 7 H -0.20 0.43 0.32 -0.55 8.28 8.28 2kkdA9 THR 7 HA -0.07 0.13 0.57 -0.75 4.39 4.27 2kkdA9 THR 7 HB -0.03 -0.01 0.02 -0.04 4.32 4.26 2kkdA9 THR 7 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.04 2kkdA9 VAL 8 H -0.05 -0.00 0.12 -0.55 8.24 7.76 2kkdA9 VAL 8 HA -0.02 0.07 0.39 -0.75 4.13 3.81 2kkdA9 VAL 8 HB -0.03 -0.21 0.19 -0.04 2.12 2.03 2kkdA9 VAL 8 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 2kkdA9 VAL 8 HG23 -0.01 0.01 0.13 -0.04 0.95 1.04 2kkdA9 CYS 9 H -0.03 -0.11 -0.11 -0.55 8.50 7.70 2kkdA9 CYS 9 HA -0.01 0.26 0.70 -0.75 4.58 4.77 2kkdA9 CYS 9 HB2 0.00 0.06 0.06 -0.04 2.97 3.05 2kkdA9 CYS 9 HB3 -0.01 -0.05 -0.02 -0.04 2.97 2.85 2kkdA9 GLY 10 H 0.03 0.16 0.01 -0.55 8.43 8.08 2kkdA9 GLY 10 HA2 0.02 0.29 0.87 -0.51 4.01 4.68 2kkdA9 GLY 10 HA3 0.03 0.04 0.32 -0.51 4.01 3.89 2kkdA9 TYR 11 H 0.08 0.15 0.01 -0.55 8.29 7.97 2kkdA9 TYR 11 HA 0.07 0.20 0.84 -0.75 4.56 4.91 2kkdA9 TYR 11 HB2 0.04 0.06 -0.19 -0.04 3.06 2.93 2kkdA9 TYR 11 HB3 0.02 -0.12 -0.04 -0.04 2.98 2.80 2kkdA9 TYR 11 HD2 0.21 -0.04 -0.08 -0.04 7.15 7.20 2kkdA9 TYR 11 HE2 0.09 0.05 -0.08 -0.04 6.85 6.86 2kkdA9 GLU 12 H 0.04 0.19 0.11 -0.55 8.60 8.39 2kkdA9 GLU 12 HA 0.05 0.21 0.89 -0.75 4.29 4.68 2kkdA9 GLU 12 HB2 0.02 0.14 0.08 -0.04 2.09 2.30 2kkdA9 GLU 12 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 2kkdA9 GLU 12 HG2 0.05 -0.06 0.12 -0.04 2.34 2.41 2kkdA9 GLU 12 HG3 0.02 -0.01 -0.06 -0.04 2.34 2.25 2kkdA9 TYR 13 H 0.35 0.15 0.05 -0.55 8.29 8.29 2kkdA9 TYR 13 HA 0.00 0.15 0.70 -0.75 4.56 4.67 2kkdA9 TYR 13 HB2 0.45 0.04 -0.05 -0.04 3.06 3.46 2kkdA9 TYR 13 HB3 0.48 -0.08 0.06 -0.04 2.98 3.41 2kkdA9 TYR 13 HD2 0.49 -0.02 -0.05 -0.04 7.15 7.53 2kkdA9 TYR 13 HE2 0.05 -0.04 -0.30 -0.04 6.85 6.52 2kkdA9 ASP 14 H -0.17 0.28 0.15 -0.55 8.40 8.12 2kkdA9 ASP 14 HA -0.25 0.27 1.02 -0.75 4.63 4.92 2kkdA9 ASP 14 HB2 -0.04 0.08 0.09 -0.04 2.71 2.79 2kkdA9 ASP 14 HB3 -0.11 -0.13 0.17 -0.04 2.70 2.59 2kkdA9 PRO 15 HA -0.33 0.11 0.50 -0.51 4.44 4.21 2kkdA9 PRO 15 HB2 0.02 0.17 0.02 -0.04 2.28 2.44 2kkdA9 PRO 15 HB3 0.18 -0.17 0.15 -0.04 2.02 2.13 2kkdA9 PRO 15 HG2 -0.07 0.05 0.08 -0.04 2.03 2.05 2kkdA9 PRO 15 HG3 0.14 0.11 0.13 -0.04 2.03 2.37 2kkdA9 PRO 15 HD2 -0.19 0.06 0.23 -0.04 3.68 3.73 2kkdA9 PRO 15 HD3 -0.26 0.36 0.15 -0.04 3.65 3.85 2kkdA9 ALA 16 H -0.13 0.18 -0.07 -0.55 8.40 7.83 2kkdA9 ALA 16 HA -0.04 0.10 0.54 -0.75 4.34 4.19 2kkdA9 ALA 16 HB3 -0.05 0.04 0.08 -0.04 1.41 1.43 2kkdA9 GLU 17 H -0.11 0.06 -0.83 -0.55 8.60 7.17 2kkdA9 GLU 17 HA -0.01 0.21 0.98 -0.75 4.29 4.72 2kkdA9 GLU 17 HB2 -0.03 -0.07 -0.11 -0.04 2.09 1.85 2kkdA9 GLU 17 HB3 -0.01 0.10 0.03 -0.04 1.99 2.07 2kkdA9 GLU 17 HG2 0.03 -0.02 -0.05 -0.04 2.34 2.25 2kkdA9 GLU 17 HG3 0.03 0.01 -0.15 -0.04 2.34 2.19 2kkdA9 GLY 18 H -0.09 0.82 0.26 -0.55 8.43 8.87 2kkdA9 GLY 18 HA2 0.12 0.03 0.17 -0.51 4.01 3.82 2kkdA9 GLY 18 HA3 0.08 0.29 0.46 -0.51 4.01 4.34 2kkdA9 ASP 19 H 0.17 0.36 0.08 -0.55 8.40 8.46 2kkdA9 ASP 19 HA 0.28 0.15 0.53 -0.75 4.63 4.83 2kkdA9 ASP 19 HB2 0.72 0.14 -0.29 -0.04 2.71 3.25 2kkdA9 ASP 19 HB3 0.52 -0.07 0.05 -0.04 2.70 3.15 2kkdA9 PRO 20 HA 0.08 0.10 0.57 -0.51 4.44 4.68 2kkdA9 PRO 20 HB2 0.05 0.08 -0.05 -0.04 2.28 2.32 2kkdA9 PRO 20 HB3 0.05 0.07 0.07 -0.04 2.02 2.17 2kkdA9 PRO 20 HG2 0.07 0.05 0.07 -0.04 2.03 2.18 2kkdA9 PRO 20 HG3 0.07 0.08 0.04 -0.04 2.03 2.18 2kkdA9 PRO 20 HD2 0.15 0.09 0.20 -0.04 3.68 4.08 2kkdA9 PRO 20 HD3 0.13 0.20 0.05 -0.04 3.65 4.00 2kkdA9 ASP 21 H 0.08 0.12 -0.03 -0.55 8.40 8.02 2kkdA9 ASP 21 HA 0.00 0.05 0.29 -0.75 4.63 4.22 2kkdA9 ASP 21 HB2 -0.01 -0.04 0.11 -0.04 2.71 2.74 2kkdA9 ASP 21 HB3 -0.06 0.02 -0.05 -0.04 2.70 2.57 2kkdA9 ASN 22 H 0.10 -0.11 -0.62 -0.55 8.53 7.36 2kkdA9 ASN 22 HA 0.03 0.21 0.92 -0.75 4.76 5.16 2kkdA9 ASN 22 HB2 0.26 -0.09 -0.01 -0.04 2.88 3.00 2kkdA9 ASN 22 HB3 0.16 0.01 -0.14 -0.04 2.79 2.78 2kkdA9 ASN 22 HD21 -0.14 -0.21 -0.27 -0.04 7.03 6.38 2kkdA9 ASN 22 HD22 -0.18 0.13 -0.07 -0.04 7.74 7.58 2kkdA9 GLY 23 H 0.14 0.28 0.07 -0.55 8.43 8.37 2kkdA9 GLY 23 HA2 0.06 -0.05 0.40 -0.51 4.01 3.91 2kkdA9 GLY 23 HA3 0.05 0.16 0.92 -0.51 4.01 4.63 2kkdA9 VAL 24 H 0.10 0.28 0.14 -0.55 8.24 8.21 2kkdA9 VAL 24 HA 0.03 0.19 0.94 -0.75 4.13 4.54 2kkdA9 VAL 24 HB 0.17 -0.16 0.12 -0.04 2.12 2.21 2kkdA9 VAL 24 HG13 0.06 0.07 -0.13 -0.04 0.97 0.94 2kkdA9 VAL 24 HG23 -0.05 0.02 -0.22 -0.04 0.95 0.67 2kkdA9 LYS 25 H 0.02 0.11 0.13 -0.55 8.42 8.13 2kkdA9 LYS 25 HA 0.03 0.16 0.65 -0.75 4.32 4.40 2kkdA9 LYS 25 HB2 0.01 -0.06 0.09 -0.04 1.87 1.87 2kkdA9 LYS 25 HB3 0.01 0.14 0.08 -0.04 1.79 1.98 2kkdA9 LYS 25 HG2 0.01 0.03 0.03 -0.04 1.46 1.50 2kkdA9 LYS 25 HG3 0.02 -0.06 -0.08 -0.04 1.46 1.29 2kkdA9 LYS 25 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2kkdA9 LYS 25 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 2kkdA9 LYS 25 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 2kkdA9 LYS 25 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2kkdA9 PRO 26 HA -0.00 -0.07 -0.19 -0.51 4.44 3.67 2kkdA9 PRO 26 HB2 -0.00 0.06 -0.00 -0.04 2.28 2.29 2kkdA9 PRO 26 HB3 0.00 0.03 0.21 -0.04 2.02 2.22 2kkdA9 PRO 26 HG2 0.00 -0.03 0.09 -0.04 2.03 2.06 2kkdA9 PRO 26 HG3 0.01 0.00 0.13 -0.04 2.03 2.13 2kkdA9 PRO 26 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 2kkdA9 PRO 26 HD3 0.02 0.11 0.27 -0.04 3.65 4.01 2kkdA9 GLY 27 H -0.02 0.09 0.09 -0.55 8.43 8.04 2kkdA9 GLY 27 HA2 -0.02 -0.09 0.32 -0.51 4.01 3.71 2kkdA9 GLY 27 HA3 -0.01 0.07 0.57 -0.51 4.01 4.12 2kkdA9 THR 28 H 0.00 0.17 -0.54 -0.55 8.28 7.37 2kkdA9 THR 28 HA 0.00 -0.00 0.40 -0.75 4.39 4.03 2kkdA9 THR 28 HB 0.03 0.08 0.01 -0.04 4.32 4.40 2kkdA9 THR 28 HG23 -0.05 -0.03 -0.01 -0.04 1.22 1.09 2kkdA9 SER 29 H -0.00 0.10 0.16 -0.55 8.46 8.17 2kkdA9 SER 29 HA 0.14 0.27 0.92 -0.75 4.49 5.06 2kkdA9 SER 29 HB2 0.09 0.02 0.14 -0.04 3.95 4.15 2kkdA9 SER 29 HB3 0.04 0.14 0.06 -0.04 3.93 4.13 2kkdA9 PHE 30 H 0.21 0.23 0.15 -0.55 8.34 8.37 2kkdA9 PHE 30 HA -0.61 0.15 0.39 -0.75 4.62 3.79 2kkdA9 PHE 30 HB2 -0.55 0.03 0.09 -0.04 3.15 2.68 2kkdA9 PHE 30 HB3 -0.59 0.02 0.01 -0.04 3.06 2.46 2kkdA9 PHE 30 HD2 -0.66 -0.01 -0.12 -0.04 7.28 6.44 2kkdA9 PHE 30 HE2 -1.04 0.01 -0.05 -0.04 7.38 6.26 2kkdA9 PHE 30 HZ -0.42 -0.07 0.03 -0.04 7.32 6.82 2kkdA9 ASP 31 H -0.01 0.01 -0.31 -0.55 8.40 7.54 2kkdA9 ASP 31 HA -0.02 0.17 0.49 -0.75 4.63 4.52 2kkdA9 ASP 31 HB2 0.00 -0.07 0.06 -0.04 2.71 2.65 2kkdA9 ASP 31 HB3 -0.02 0.06 -0.10 -0.04 2.70 2.59 2kkdA9 ASP 32 H -0.12 0.18 -0.42 -0.55 8.40 7.49 2kkdA9 ASP 32 HA -0.09 0.19 0.70 -0.75 4.63 4.67 2kkdA9 ASP 32 HB2 -0.06 -0.15 0.08 -0.04 2.71 2.54 2kkdA9 ASP 32 HB3 -0.10 0.05 0.06 -0.04 2.70 2.67 2kkdA9 LEU 33 H -0.37 0.14 -0.73 -0.55 8.37 6.87 2kkdA9 LEU 33 HA -0.45 0.11 0.58 -0.75 4.35 3.84 2kkdA9 LEU 33 HB2 -1.16 0.28 0.12 -0.04 1.64 0.83 2kkdA9 LEU 33 HB3 -1.28 0.02 0.03 -0.04 1.64 0.37 2kkdA9 LEU 33 HG -0.88 0.06 -0.07 -0.04 1.64 0.71 2kkdA9 LEU 33 HD13 -3.67 -0.01 -0.05 -0.04 0.93 -2.84 2kkdA9 LEU 33 HD23 -0.95 0.00 -0.08 -0.04 0.89 -0.18 2kkdA9 PRO 34 HA -0.07 0.16 0.48 -0.51 4.44 4.51 2kkdA9 PRO 34 HB2 0.03 -0.19 0.00 -0.04 2.28 2.08 2kkdA9 PRO 34 HB3 -0.02 0.10 0.08 -0.04 2.02 2.15 2kkdA9 PRO 34 HG2 0.14 0.01 -0.09 -0.04 2.03 2.05 2kkdA9 PRO 34 HG3 0.01 0.15 -0.00 -0.04 2.03 2.15 2kkdA9 PRO 34 HD2 -0.34 0.06 0.14 -0.04 3.68 3.49 2kkdA9 PRO 34 HD3 -0.23 0.22 0.19 -0.04 3.65 3.80 2kkdA9 ALA 35 H -0.00 0.16 0.18 -0.55 8.40 8.19 2kkdA9 ALA 35 HA 0.03 0.15 0.63 -0.75 4.34 4.40 2kkdA9 ALA 35 HB3 0.02 0.03 0.10 -0.04 1.41 1.51 2kkdA9 ASP 36 H 0.04 0.08 -0.04 -0.55 8.40 7.92 2kkdA9 ASP 36 HA 0.03 0.15 0.51 -0.75 4.63 4.57 2kkdA9 ASP 36 HB2 0.01 0.07 0.13 -0.04 2.71 2.87 2kkdA9 ASP 36 HB3 0.02 -0.03 0.06 -0.04 2.70 2.71 2kkdA9 TRP 37 H 0.17 0.08 -1.11 -0.55 7.97 6.56 2kkdA9 TRP 37 HA -0.09 0.09 0.43 -0.75 4.62 4.29 2kkdA9 TRP 37 HB2 -0.20 -0.08 -0.02 -0.04 3.23 2.89 2kkdA9 TRP 37 HB3 -0.27 0.08 0.04 -0.04 3.23 3.04 2kkdA9 TRP 37 HD1 -0.14 -0.04 -0.06 -0.04 7.22 6.94 2kkdA9 TRP 37 HE1 -0.09 -0.10 -0.08 -0.04 10.20 9.89 2kkdA9 TRP 37 HE3 -0.47 -0.16 -0.09 -0.04 7.59 6.83 2kkdA9 TRP 37 HZ2 -0.25 -0.06 -0.08 -0.04 7.44 7.01 2kkdA9 TRP 37 HZ3 -1.07 -0.09 -0.16 -0.04 7.13 5.77 2kkdA9 TRP 37 HH2 -0.66 -0.09 -0.12 -0.04 7.19 6.28 2kkdA9 VAL 38 H 0.21 -0.00 -0.04 -0.55 8.24 7.85 2kkdA9 VAL 38 HA 0.14 -0.29 0.35 -0.75 4.13 3.58 2kkdA9 VAL 38 HB -0.02 0.42 0.08 -0.04 2.12 2.56 2kkdA9 VAL 38 HG13 0.04 -0.02 0.00 -0.04 0.97 0.95 2kkdA9 VAL 38 HG23 -0.13 0.02 -0.55 -0.04 0.95 0.25 2kkdA9 CYS 39 H -0.04 0.71 0.02 -0.55 8.50 8.64 2kkdA9 CYS 39 HA -0.25 0.26 0.77 -0.75 4.58 4.60 2kkdA9 CYS 39 HB2 0.33 0.08 -0.10 -0.04 2.97 3.24 2kkdA9 CYS 39 HB3 0.03 -0.10 0.06 -0.04 2.97 2.92 2kkdA9 PRO 40 HA -0.25 0.15 0.37 -0.51 4.44 4.19 2kkdA9 PRO 40 HB2 -0.26 -0.02 0.18 -0.04 2.28 2.14 2kkdA9 PRO 40 HB3 -0.29 0.10 0.02 -0.04 2.02 1.82 2kkdA9 PRO 40 HG2 -0.37 -0.04 0.01 -0.04 2.03 1.59 2kkdA9 PRO 40 HG3 -0.55 0.05 -0.01 -0.04 2.03 1.49 2kkdA9 PRO 40 HD2 -0.54 -0.01 0.06 -0.04 3.68 3.15 2kkdA9 PRO 40 HD3 -1.11 0.60 0.14 -0.04 3.65 3.24 2kkdA9 VAL 41 H -0.23 0.26 -0.67 -0.55 8.24 7.06 2kkdA9 VAL 41 HA -0.19 0.23 0.74 -0.75 4.13 4.15 2kkdA9 VAL 41 HB -0.17 -0.14 -0.11 -0.04 2.12 1.66 2kkdA9 VAL 41 HG13 -0.07 0.02 -0.08 -0.04 0.97 0.80 2kkdA9 VAL 41 HG23 -0.89 0.10 -0.43 -0.04 0.95 -0.32 2kkdA9 CYS 42 H -0.10 -0.08 0.13 -0.55 8.50 7.89 2kkdA9 CYS 42 HA -0.05 0.31 1.00 -0.75 4.58 5.08 2kkdA9 CYS 42 HB2 -0.03 0.08 0.07 -0.04 2.97 3.05 2kkdA9 CYS 42 HB3 -0.03 -0.00 -0.05 -0.04 2.97 2.85 2kkdA9 GLY 43 H -0.06 -0.01 0.24 -0.55 8.43 8.05 2kkdA9 GLY 43 HA2 -0.07 0.13 0.34 -0.51 4.01 3.91 2kkdA9 GLY 43 HA3 -0.04 0.19 0.76 -0.51 4.01 4.41 2kkdA9 ALA 44 H -0.01 0.02 0.04 -0.55 8.40 7.90 2kkdA9 ALA 44 HA 0.03 0.10 0.39 -0.75 4.34 4.11 2kkdA9 ALA 44 HB3 0.01 0.00 0.15 -0.04 1.41 1.53 2kkdA9 PRO 45 HA 0.12 0.18 0.68 -0.51 4.44 4.91 2kkdA9 PRO 45 HB2 0.12 -0.15 0.13 -0.04 2.28 2.34 2kkdA9 PRO 45 HB3 0.08 0.15 0.18 -0.04 2.02 2.38 2kkdA9 PRO 45 HG2 0.08 0.02 0.05 -0.04 2.03 2.13 2kkdA9 PRO 45 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 2kkdA9 PRO 45 HD2 0.07 0.06 0.23 -0.04 3.68 4.00 2kkdA9 PRO 45 HD3 0.04 0.16 0.20 -0.04 3.65 4.00 2kkdA9 LYS 46 H 0.25 0.23 0.23 -0.55 8.42 8.57 2kkdA9 LYS 46 HA 0.82 0.13 0.29 -0.75 4.32 4.80 2kkdA9 LYS 46 HB2 0.11 0.07 0.08 -0.04 1.87 2.09 2kkdA9 LYS 46 HB3 0.36 -0.05 0.15 -0.04 1.79 2.22 2kkdA9 LYS 46 HG2 0.16 -0.13 0.03 -0.04 1.46 1.48 2kkdA9 LYS 46 HG3 0.26 0.02 -0.27 -0.04 1.46 1.43 2kkdA9 LYS 46 HD2 -0.10 0.16 -0.01 -0.04 1.69 1.70 2kkdA9 LYS 46 HD3 0.01 -0.09 -0.06 -0.04 1.68 1.49 2kkdA9 LYS 46 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.80 2kkdA9 LYS 46 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 2kkdA9 SER 47 H 0.20 -0.00 -0.44 -0.55 8.46 7.67 2kkdA9 SER 47 HA 0.14 0.16 0.46 -0.75 4.49 4.50 2kkdA9 SER 47 HB2 0.10 -0.06 0.07 -0.04 3.95 4.02 2kkdA9 SER 47 HB3 0.08 0.03 -0.03 -0.04 3.93 3.97 2kkdA9 GLU 48 H 0.27 0.55 -0.60 -0.55 8.60 8.27 2kkdA9 GLU 48 HA 0.07 0.23 0.87 -0.75 4.29 4.70 2kkdA9 GLU 48 HB2 0.09 0.08 0.13 -0.04 2.09 2.35 2kkdA9 GLU 48 HB3 0.01 -0.14 0.24 -0.04 1.99 2.07 2kkdA9 GLU 48 HG2 0.05 0.10 -0.14 -0.04 2.34 2.32 2kkdA9 GLU 48 HG3 0.08 -0.06 -0.05 -0.04 2.34 2.28 2kkdA9 PHE 49 H 0.21 0.32 -0.42 -0.55 8.34 7.89 2kkdA9 PHE 49 HA 0.02 0.22 1.06 -0.75 4.62 5.16 2kkdA9 PHE 49 HB2 -0.13 0.34 0.11 -0.04 3.15 3.43 2kkdA9 PHE 49 HB3 -0.64 -0.05 -0.09 -0.04 3.06 2.23 2kkdA9 PHE 49 HD2 0.20 -0.04 -0.19 -0.04 7.28 7.21 2kkdA9 PHE 49 HE2 0.25 -0.02 -0.27 -0.04 7.38 7.30 2kkdA9 PHE 49 HZ 0.48 -0.02 -0.16 -0.04 7.32 7.58 2kkdA9 GLU 50 H 0.01 0.63 0.31 -0.55 8.60 9.00 2kkdA9 GLU 50 HA 0.02 0.20 0.93 -0.75 4.29 4.68 2kkdA9 GLU 50 HB2 0.02 0.01 0.02 -0.04 2.09 2.09 2kkdA9 GLU 50 HB3 0.00 0.01 -0.20 -0.04 1.99 1.76 2kkdA9 GLU 50 HG2 -0.01 0.06 -0.07 -0.04 2.34 2.27 2kkdA9 GLU 50 HG3 0.02 0.01 -0.47 -0.04 2.34 1.85 2kkdA9 ALA 51 H 0.07 0.17 0.11 -0.55 8.40 8.20 2kkdA9 ALA 51 HA 0.17 0.05 0.65 -0.75 4.34 4.45 2kkdA9 ALA 51 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 2kkdA9 ALA 52 H 0.03 0.28 0.23 -0.55 8.40 8.40 2kkdA9 ALA 52 HA 0.00 0.16 0.48 -0.75 4.34 4.22 2kkdA9 ALA 52 HB3 0.01 0.02 -0.16 -0.04 1.41 1.25