============================================================================= 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. PHE 15 1.000 -1.696 33.311 1.279 -99.200 -91.000 PHE 22 1.000 10.294 30.104 0.836 -99.200 -91.000 TYR 23 0.840 16.904 34.477 8.062 -99.200 -91.000 PHE 24 1.000 16.395 29.590 6.944 -99.200 -91.000 PHE 44 1.000 10.380 14.250 9.510 -99.200 -91.000 TYR 55 0.840 12.063 28.381 5.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kr3D1 SER 5 HA -0.01 -0.03 0.16 -0.75 4.49 3.86 3kr3D1 SER 5 HB2 -0.02 0.01 0.10 -0.04 3.95 4.00 3kr3D1 SER 5 HB3 -0.02 0.05 0.12 -0.04 3.93 4.04 3kr3D1 GLU 6 H -0.01 0.07 0.15 -0.55 8.60 8.26 3kr3D1 GLU 6 HA -0.01 0.19 0.82 -0.75 4.29 4.54 3kr3D1 GLU 6 HB2 -0.00 -0.04 0.22 -0.04 2.09 2.22 3kr3D1 GLU 6 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 3kr3D1 GLU 6 HG2 -0.01 -0.08 0.03 -0.04 2.34 2.25 3kr3D1 GLU 6 HG3 -0.01 0.10 0.00 -0.04 2.34 2.40 3kr3D1 THR 7 H -0.02 0.05 0.11 -0.55 8.28 7.87 3kr3D1 THR 7 HA -0.03 0.23 0.93 -0.75 4.39 4.77 3kr3D1 THR 7 HB -0.06 0.19 0.09 -0.04 4.32 4.50 3kr3D1 THR 7 HG23 -0.01 -0.04 -0.53 -0.04 1.22 0.60 3kr3D1 LEU 8 H -0.06 0.64 0.02 -0.55 8.37 8.43 3kr3D1 LEU 8 HA -0.06 0.10 0.71 -0.75 4.35 4.35 3kr3D1 LEU 8 HB2 -0.05 -0.02 -0.06 -0.04 1.64 1.46 3kr3D1 LEU 8 HB3 -0.05 -0.10 -0.14 -0.04 1.64 1.31 3kr3D1 LEU 8 HG -0.03 0.05 -0.59 -0.04 1.64 1.02 3kr3D1 LEU 8 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3kr3D1 LEU 8 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 3kr3D1 CYS 9 H -0.07 0.24 0.13 -0.55 8.50 8.26 3kr3D1 CYS 9 HA -0.11 0.19 0.82 -0.75 4.58 4.73 3kr3D1 CYS 9 HB2 -0.10 -0.02 -0.04 -0.04 2.97 2.78 3kr3D1 CYS 9 HB3 -0.14 -0.02 0.02 -0.04 2.97 2.80 3kr3D1 GLY 10 H -0.07 0.20 0.14 -0.55 8.43 8.15 3kr3D1 GLY 10 HA2 -0.03 0.12 0.33 -0.51 4.01 3.92 3kr3D1 GLY 10 HA3 -0.04 0.07 0.30 -0.51 4.01 3.82 3kr3D1 GLY 11 H -0.02 0.19 0.20 -0.55 8.43 8.25 3kr3D1 GLY 11 HA2 0.01 0.06 0.49 -0.51 4.01 4.07 3kr3D1 GLY 11 HA3 -0.00 0.11 0.36 -0.51 4.01 3.97 3kr3D1 GLU 12 H -0.02 0.20 -0.04 -0.55 8.60 8.19 3kr3D1 GLU 12 HA -0.01 0.09 0.52 -0.75 4.29 4.13 3kr3D1 GLU 12 HB2 -0.03 -0.00 0.11 -0.04 2.09 2.13 3kr3D1 GLU 12 HB3 -0.03 0.07 0.08 -0.04 1.99 2.06 3kr3D1 GLU 12 HG2 -0.03 -0.01 -0.19 -0.04 2.34 2.08 3kr3D1 GLU 12 HG3 -0.03 -0.00 0.05 -0.04 2.34 2.31 3kr3D1 LEU 13 H -0.04 0.29 -0.42 -0.55 8.37 7.65 3kr3D1 LEU 13 HA -0.05 0.09 0.47 -0.75 4.35 4.11 3kr3D1 LEU 13 HB2 -0.08 -0.06 -0.53 -0.04 1.64 0.93 3kr3D1 LEU 13 HB3 -0.07 0.18 -0.19 -0.04 1.64 1.52 3kr3D1 LEU 13 HG -0.18 -0.01 -0.37 -0.04 1.64 1.04 3kr3D1 LEU 13 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.68 3kr3D1 LEU 13 HD23 -0.13 0.07 -0.07 -0.04 0.89 0.72 3kr3D1 VAL 14 H -0.01 0.44 -0.06 -0.55 8.24 8.06 3kr3D1 VAL 14 HA 0.07 0.06 0.54 -0.75 4.13 4.04 3kr3D1 VAL 14 HB 0.05 0.04 0.12 -0.04 2.12 2.29 3kr3D1 VAL 14 HG13 0.17 0.00 -0.11 -0.04 0.97 0.99 3kr3D1 VAL 14 HG23 0.04 0.06 0.00 -0.04 0.95 1.01 3kr3D1 ASP 15 H 0.04 0.74 -0.10 -0.55 8.40 8.53 3kr3D1 ASP 15 HA 0.09 0.03 0.44 -0.75 4.63 4.44 3kr3D1 ASP 15 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 3kr3D1 ASP 15 HB3 0.02 -0.01 -0.05 -0.04 2.70 2.63 3kr3D1 THR 16 H 0.03 0.39 -0.36 -0.55 8.28 7.79 3kr3D1 THR 16 HA 0.07 0.02 0.42 -0.75 4.39 4.15 3kr3D1 THR 16 HB 0.00 0.05 0.17 -0.04 4.32 4.50 3kr3D1 THR 16 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.09 3kr3D1 LEU 17 H 0.04 0.61 -0.11 -0.55 8.37 8.36 3kr3D1 LEU 17 HA 0.06 0.01 0.35 -0.75 4.35 4.02 3kr3D1 LEU 17 HB2 -0.04 0.05 0.14 -0.04 1.64 1.74 3kr3D1 LEU 17 HB3 -0.31 -0.02 -0.07 -0.04 1.64 1.20 3kr3D1 LEU 17 HG -0.21 0.07 0.00 -0.04 1.64 1.46 3kr3D1 LEU 17 HD13 -0.84 -0.03 -0.09 -0.04 0.93 -0.07 3kr3D1 LEU 17 HD23 -0.21 -0.02 -0.01 -0.04 0.89 0.61 3kr3D1 GLN 18 H 0.32 0.56 -0.13 -0.55 8.47 8.68 3kr3D1 GLN 18 HA 0.30 0.01 0.40 -0.75 4.36 4.31 3kr3D1 GLN 18 HB2 0.17 0.12 0.12 -0.04 2.15 2.51 3kr3D1 GLN 18 HB3 0.11 -0.03 -0.07 -0.04 2.02 1.99 3kr3D1 GLN 18 HG2 -0.08 -0.03 0.01 -0.04 2.40 2.26 3kr3D1 GLN 18 HG3 0.23 0.02 0.04 -0.04 2.39 2.65 3kr3D1 GLN 18 HE21 -0.01 -0.04 -0.05 -0.04 6.97 6.83 3kr3D1 GLN 18 HE22 -0.13 -0.01 -0.03 -0.04 7.69 7.48 3kr3D1 PHE 19 H 0.29 0.44 -0.31 -0.55 8.34 8.20 3kr3D1 PHE 19 HA 0.05 0.03 0.54 -0.75 4.62 4.49 3kr3D1 PHE 19 HB2 0.04 0.01 0.11 -0.04 3.15 3.27 3kr3D1 PHE 19 HB3 0.04 0.11 0.15 -0.04 3.06 3.31 3kr3D1 PHE 19 HD2 0.02 0.01 -0.10 -0.04 7.28 7.17 3kr3D1 PHE 19 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 3kr3D1 PHE 19 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.26 3kr3D1 VAL 20 H 0.22 0.60 -0.04 -0.55 8.24 8.47 3kr3D1 VAL 20 HA 0.03 -0.00 0.50 -0.75 4.13 3.91 3kr3D1 VAL 20 HB 0.11 0.07 0.10 -0.04 2.12 2.36 3kr3D1 VAL 20 HG13 0.06 -0.03 -0.20 -0.04 0.97 0.76 3kr3D1 VAL 20 HG23 0.15 -0.00 -0.01 -0.04 0.95 1.06 3kr3D1 CYS 21 H 0.14 0.58 -0.20 -0.55 8.50 8.47 3kr3D1 CYS 21 HA 0.07 0.12 0.46 -0.75 4.58 4.48 3kr3D1 CYS 21 HB2 0.29 0.01 -0.12 -0.04 2.97 3.10 3kr3D1 CYS 21 HB3 0.19 0.10 0.05 -0.04 2.97 3.27 3kr3D1 GLY 22 H -0.05 0.27 -0.60 -0.55 8.43 7.50 3kr3D1 GLY 22 HA2 -0.09 0.10 0.30 -0.51 4.01 3.81 3kr3D1 GLY 22 HA3 -0.07 -0.08 0.27 -0.51 4.01 3.63 3kr3D1 ASP 23 H -0.03 0.09 0.18 -0.55 8.40 8.09 3kr3D1 ASP 23 HA -0.01 0.12 0.46 -0.75 4.63 4.45 3kr3D1 ASP 23 HB2 -0.02 0.00 0.13 -0.04 2.71 2.79 3kr3D1 ASP 23 HB3 -0.01 0.00 0.05 -0.04 2.70 2.70 3kr3D1 ARG 24 H 0.01 0.13 -0.04 -0.55 8.46 8.01 3kr3D1 ARG 24 HA 0.01 -0.03 0.44 -0.75 4.34 4.01 3kr3D1 ARG 24 HB2 0.05 0.25 0.12 -0.04 1.90 2.28 3kr3D1 ARG 24 HB3 0.04 -0.02 -0.05 -0.04 1.80 1.73 3kr3D1 ARG 24 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 3kr3D1 ARG 24 HG3 0.01 -0.13 0.04 -0.04 1.67 1.55 3kr3D1 ARG 24 HD2 0.03 0.40 0.03 -0.04 3.22 3.64 3kr3D1 ARG 24 HD3 0.01 -0.08 0.01 -0.04 3.22 3.12 3kr3D1 GLY 25 H 0.06 0.42 -0.27 -0.55 8.43 8.09 3kr3D1 GLY 25 HA2 0.05 0.01 0.22 -0.51 4.01 3.77 3kr3D1 GLY 25 HA3 0.03 0.12 0.55 -0.51 4.01 4.20 3kr3D1 PHE 26 H 0.17 0.09 0.08 -0.55 8.34 8.13 3kr3D1 PHE 26 HA 0.19 0.18 0.48 -0.75 4.62 4.72 3kr3D1 PHE 26 HB2 0.13 0.01 -0.09 -0.04 3.15 3.15 3kr3D1 PHE 26 HB3 0.22 -0.06 -0.05 -0.04 3.06 3.13 3kr3D1 PHE 26 HD2 0.24 0.04 -0.17 -0.04 7.28 7.34 3kr3D1 PHE 26 HE2 0.11 -0.02 -0.30 -0.04 7.38 7.13 3kr3D1 PHE 26 HZ 0.06 0.02 -0.00 -0.04 7.32 7.35 3kr3D1 TYR 27 H 0.07 0.89 0.24 -0.55 8.29 8.93 3kr3D1 TYR 27 HA -0.18 0.02 0.37 -0.75 4.56 4.01 3kr3D1 TYR 27 HB2 -0.29 0.28 -0.54 -0.04 3.06 2.47 3kr3D1 TYR 27 HB3 -0.89 -0.05 -0.04 -0.04 2.98 1.96 3kr3D1 TYR 27 HD2 -1.22 -0.03 -0.08 -0.04 7.15 5.78 3kr3D1 TYR 27 HE2 -0.26 -0.06 -0.02 -0.04 6.85 6.47 3kr3D1 PHE 28 H -0.07 0.20 -0.15 -0.55 8.34 7.76 3kr3D1 PHE 28 HA -0.11 0.00 0.47 -0.75 4.62 4.23 3kr3D1 PHE 28 HB2 -0.21 0.03 0.12 -0.04 3.15 3.06 3kr3D1 PHE 28 HB3 -0.01 0.01 -0.25 -0.04 3.06 2.78 3kr3D1 PHE 28 HD2 -0.89 0.05 0.04 -0.04 7.28 6.44 3kr3D1 PHE 28 HE2 -0.11 0.01 -0.05 -0.04 7.38 7.19 3kr3D1 PHE 28 HZ 0.01 0.03 -0.17 -0.04 7.32 7.15 3kr3D1 SER 29 H -0.04 0.16 0.12 -0.55 8.46 8.16 3kr3D1 SER 29 HA 0.10 0.11 0.06 -0.75 4.49 4.01 3kr3D1 SER 29 HB2 -0.02 -0.02 0.08 -0.04 3.95 3.95 3kr3D1 SER 29 HB3 -0.05 0.32 -0.08 -0.04 3.93 4.07 3kr3D1 ARG 30 H 0.06 0.02 -0.05 -0.55 8.46 7.94 3kr3D1 ARG 30 HA 0.02 0.33 0.93 -0.75 4.34 4.87 3kr3D1 ARG 30 HB2 0.01 -0.15 0.08 -0.04 1.90 1.81 3kr3D1 ARG 30 HB3 0.01 -0.01 0.11 -0.04 1.80 1.87 3kr3D1 ARG 30 HG2 -0.02 -0.02 -0.41 -0.04 1.67 1.18 3kr3D1 ARG 30 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.59 3kr3D1 ARG 30 HD2 -0.00 -0.05 0.06 -0.04 3.22 3.19 3kr3D1 ARG 30 HD3 -0.00 0.17 0.13 -0.04 3.22 3.47 3kr3D1 PRO 31 HA 0.06 0.11 0.49 -0.51 4.44 4.59 3kr3D1 PRO 31 HB2 0.03 -0.02 0.03 -0.04 2.28 2.28 3kr3D1 PRO 31 HB3 0.03 0.07 0.04 -0.04 2.02 2.12 3kr3D1 PRO 31 HG2 0.02 0.07 0.09 -0.04 2.03 2.16 3kr3D1 PRO 31 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 3kr3D1 PRO 31 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 3kr3D1 PRO 31 HD3 0.02 0.22 0.18 -0.04 3.65 4.03 3kr3D1 ALA 32 H 0.03 0.12 -0.24 -0.55 8.40 7.76 3kr3D1 ALA 32 HA 0.03 0.12 0.40 -0.75 4.34 4.14 3kr3D1 ALA 32 HB3 0.02 0.02 0.03 -0.04 1.41 1.45 3kr3D1 SER 33 H 0.06 0.09 -0.20 -0.55 8.46 7.87 3kr3D1 SER 33 HA 0.11 0.11 0.66 -0.75 4.49 4.61 3kr3D1 SER 33 HB2 0.21 0.04 0.11 -0.04 3.95 4.27 3kr3D1 SER 33 HB3 0.05 0.04 0.09 -0.04 3.93 4.06 3kr3D1 ARG 34 H 0.12 0.45 -0.23 -0.55 8.46 8.25 3kr3D1 ARG 34 HA 0.12 0.06 0.59 -0.75 4.34 4.36 3kr3D1 ARG 34 HB2 0.12 0.11 0.08 -0.04 1.90 2.16 3kr3D1 ARG 34 HB3 0.14 -0.04 0.05 -0.04 1.80 1.91 3kr3D1 ARG 34 HG2 0.38 0.02 0.01 -0.04 1.67 2.04 3kr3D1 ARG 34 HG3 0.23 0.05 -0.17 -0.04 1.67 1.73 3kr3D1 ARG 34 HD2 0.23 -0.05 -0.03 -0.04 3.22 3.33 3kr3D1 ARG 34 HD3 0.41 0.02 -0.04 -0.04 3.22 3.57 3kr3D1 VAL 35 H 0.06 0.23 -0.39 -0.55 8.24 7.58 3kr3D1 VAL 35 HA 0.02 0.12 0.68 -0.75 4.13 4.20 3kr3D1 VAL 35 HB 0.04 0.13 0.12 -0.04 2.12 2.36 3kr3D1 VAL 35 HG13 0.02 0.01 0.02 -0.04 0.97 0.98 3kr3D1 VAL 35 HG23 0.03 -0.01 0.01 -0.04 0.95 0.93 3kr3D1 SER 36 H 0.02 0.27 -0.58 -0.55 8.46 7.62 3kr3D1 SER 36 HA 0.02 0.13 0.31 -0.75 4.49 4.19 3kr3D1 SER 36 HB2 0.07 -0.10 0.16 -0.04 3.95 4.04 3kr3D1 SER 36 HB3 0.08 0.09 0.18 -0.04 3.93 4.24 3kr3D1 ARG 37 H 0.02 0.17 0.20 -0.55 8.46 8.29 3kr3D1 ARG 37 HA -0.01 0.13 0.43 -0.75 4.34 4.14 3kr3D1 ARG 37 HB2 0.02 -0.03 0.15 -0.04 1.90 2.00 3kr3D1 ARG 37 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 3kr3D1 ARG 37 HG2 0.00 0.05 0.07 -0.04 1.67 1.75 3kr3D1 ARG 37 HG3 0.01 -0.00 0.12 -0.04 1.67 1.76 3kr3D1 ARG 37 HD2 0.01 -0.00 0.04 -0.04 3.22 3.23 3kr3D1 ARG 37 HD3 0.00 0.01 0.02 -0.04 3.22 3.22 3kr3D1 ARG 38 H 0.04 0.08 -0.07 -0.55 8.46 7.95 3kr3D1 ARG 38 HA 0.03 0.10 0.39 -0.75 4.34 4.11 3kr3D1 ARG 38 HB2 0.21 -0.04 0.08 -0.04 1.90 2.11 3kr3D1 ARG 38 HB3 0.33 0.10 -0.11 -0.04 1.80 2.07 3kr3D1 ARG 38 HG2 0.12 0.06 0.02 -0.04 1.67 1.83 3kr3D1 ARG 38 HG3 0.08 -0.04 0.02 -0.04 1.67 1.70 3kr3D1 ARG 38 HD2 0.15 -0.04 0.02 -0.04 3.22 3.31 3kr3D1 ARG 38 HD3 0.18 0.06 -0.00 -0.04 3.22 3.41 3kr3D1 SER 39 H -0.31 0.09 -0.27 -0.55 8.46 7.42 3kr3D1 SER 39 HA -1.03 0.06 0.51 -0.75 4.49 3.28 3kr3D1 SER 39 HB2 -0.92 0.06 0.16 -0.04 3.95 3.20 3kr3D1 SER 39 HB3 -0.24 0.13 0.07 -0.04 3.93 3.85 3kr3D1 ARG 40 H -0.10 0.62 -0.11 -0.55 8.46 8.32 3kr3D1 ARG 40 HA -0.02 -0.02 0.37 -0.75 4.34 3.91 3kr3D1 ARG 40 HB2 -0.02 0.08 0.12 -0.04 1.90 2.03 3kr3D1 ARG 40 HB3 -0.00 -0.07 0.00 -0.04 1.80 1.69 3kr3D1 ARG 40 HG2 -0.02 0.05 -0.03 -0.04 1.67 1.62 3kr3D1 ARG 40 HG3 -0.01 0.05 -0.13 -0.04 1.67 1.54 3kr3D1 ARG 40 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.15 3kr3D1 ARG 40 HD3 0.01 -0.04 0.01 -0.04 3.22 3.15 3kr3D1 GLY 41 H -0.04 0.51 -0.33 -0.55 8.43 8.03 3kr3D1 GLY 41 HA2 -0.00 -0.02 0.39 -0.51 4.01 3.87 3kr3D1 GLY 41 HA3 -0.00 0.07 0.31 -0.51 4.01 3.87 3kr3D1 ILE 42 H -0.01 0.43 -0.11 -0.55 8.25 8.01 3kr3D1 ILE 42 HA 0.03 0.02 0.54 -0.75 4.18 4.02 3kr3D1 ILE 42 HB 0.15 0.10 0.16 -0.04 1.89 2.26 3kr3D1 ILE 42 HG12 0.09 -0.04 0.02 -0.04 1.49 1.52 3kr3D1 ILE 42 HG13 0.06 -0.02 0.09 -0.04 1.21 1.30 3kr3D1 ILE 42 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 3kr3D1 ILE 42 HD13 0.20 -0.00 -0.04 -0.04 0.88 0.99 3kr3D1 VAL 43 H -0.02 0.54 -0.04 -0.55 8.24 8.17 3kr3D1 VAL 43 HA -0.08 0.02 0.51 -0.75 4.13 3.81 3kr3D1 VAL 43 HB -0.03 0.06 0.14 -0.04 2.12 2.25 3kr3D1 VAL 43 HG13 -0.02 -0.02 -0.13 -0.04 0.97 0.76 3kr3D1 VAL 43 HG23 -0.18 0.02 -0.00 -0.04 0.95 0.74 3kr3D1 GLU 44 H 0.05 0.92 -0.01 -0.55 8.60 9.01 3kr3D1 GLU 44 HA 0.38 -0.02 0.49 -0.75 4.29 4.39 3kr3D1 GLU 44 HB2 0.04 0.14 0.16 -0.04 2.09 2.39 3kr3D1 GLU 44 HB3 0.02 -0.05 0.03 -0.04 1.99 1.95 3kr3D1 GLU 44 HG2 0.22 -0.06 0.04 -0.04 2.34 2.50 3kr3D1 GLU 44 HG3 0.11 0.00 0.07 -0.04 2.34 2.48 3kr3D1 GLU 45 H 0.06 0.44 -0.16 -0.55 8.60 8.39 3kr3D1 GLU 45 HA 0.08 -0.01 0.59 -0.75 4.29 4.20 3kr3D1 GLU 45 HB2 0.03 -0.01 0.16 -0.04 2.09 2.22 3kr3D1 GLU 45 HB3 0.03 0.14 0.24 -0.04 1.99 2.36 3kr3D1 GLU 45 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 3kr3D1 GLU 45 HG3 0.02 0.16 -0.20 -0.04 2.34 2.28 3kr3D1 CYS 46 H 0.01 0.55 -0.01 -0.55 8.50 8.50 3kr3D1 CYS 46 HA -0.01 0.11 0.27 -0.75 4.58 4.19 3kr3D1 CYS 46 HB2 -0.05 0.09 0.20 -0.04 2.97 3.17 3kr3D1 CYS 46 HB3 -0.06 0.01 -0.07 -0.04 2.97 2.81 3kr3D1 CYS 47 H -0.00 0.46 -0.22 -0.55 8.50 8.19 3kr3D1 CYS 47 HA -0.13 -0.00 0.44 -0.75 4.58 4.14 3kr3D1 CYS 47 HB2 -0.15 0.03 0.19 -0.04 2.97 2.99 3kr3D1 CYS 47 HB3 -0.22 0.05 0.17 -0.04 2.97 2.92 3kr3D1 PHE 48 H 0.17 0.62 0.08 -0.55 8.34 8.66 3kr3D1 PHE 48 HA -0.01 0.05 0.50 -0.75 4.62 4.40 3kr3D1 PHE 48 HB2 -0.01 0.13 0.13 -0.04 3.15 3.36 3kr3D1 PHE 48 HB3 -0.01 -0.06 0.07 -0.04 3.06 3.03 3kr3D1 PHE 48 HD2 -0.01 0.14 0.15 -0.04 7.28 7.52 3kr3D1 PHE 48 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.30 3kr3D1 PHE 48 HZ -0.01 -0.03 -0.01 -0.04 7.32 7.23 3kr3D1 ARG 49 H 0.09 0.39 -0.19 -0.55 8.46 8.20 3kr3D1 ARG 49 HA 0.05 0.20 1.16 -0.75 4.34 5.00 3kr3D1 ARG 49 HB2 0.05 0.03 0.20 -0.04 1.90 2.14 3kr3D1 ARG 49 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.72 3kr3D1 ARG 49 HG2 0.07 0.13 -0.19 -0.04 1.67 1.63 3kr3D1 ARG 49 HG3 0.08 -0.06 -0.19 -0.04 1.67 1.46 3kr3D1 ARG 49 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 3kr3D1 ARG 49 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 3kr3D1 SER 50 H 0.02 0.55 0.23 -0.55 8.46 8.72 3kr3D1 SER 50 HA 0.00 0.24 0.53 -0.75 4.49 4.51 3kr3D1 SER 50 HB2 0.01 -0.01 0.08 -0.04 3.95 3.98 3kr3D1 SER 50 HB3 0.01 0.09 -0.23 -0.04 3.93 3.76 3kr3D1 CYS 51 H -0.00 0.82 0.39 -0.55 8.50 9.16 3kr3D1 CYS 51 HA -0.00 0.02 0.92 -0.75 4.58 4.77 3kr3D1 CYS 51 HB2 -0.02 0.12 0.03 -0.04 2.97 3.05 3kr3D1 CYS 51 HB3 -0.02 0.03 -0.00 -0.04 2.97 2.94 3kr3D1 ASP 52 H 0.00 0.10 0.21 -0.55 8.40 8.17 3kr3D1 ASP 52 HA 0.01 0.33 0.81 -0.75 4.63 5.02 3kr3D1 ASP 52 HB2 0.01 -0.05 0.20 -0.04 2.71 2.83 3kr3D1 ASP 52 HB3 0.01 0.18 -0.07 -0.04 2.70 2.78 3kr3D1 LEU 53 H 0.01 0.24 0.16 -0.55 8.37 8.24 3kr3D1 LEU 53 HA 0.03 0.12 0.37 -0.75 4.35 4.11 3kr3D1 LEU 53 HB2 0.03 0.06 0.12 -0.04 1.64 1.81 3kr3D1 LEU 53 HB3 0.02 -0.01 0.15 -0.04 1.64 1.76 3kr3D1 LEU 53 HG 0.03 0.00 -0.12 -0.04 1.64 1.51 3kr3D1 LEU 53 HD13 0.05 0.01 0.05 -0.04 0.93 1.00 3kr3D1 LEU 53 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 3kr3D1 ALA 54 H 0.01 0.05 -0.20 -0.55 8.40 7.71 3kr3D1 ALA 54 HA 0.01 0.13 0.36 -0.75 4.34 4.09 3kr3D1 ALA 54 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 3kr3D1 LEU 55 H 0.01 -0.00 -0.14 -0.55 8.37 7.70 3kr3D1 LEU 55 HA 0.03 0.09 0.51 -0.75 4.35 4.22 3kr3D1 LEU 55 HB2 0.01 -0.02 0.14 -0.04 1.64 1.74 3kr3D1 LEU 55 HB3 0.01 -0.08 0.21 -0.04 1.64 1.74 3kr3D1 LEU 55 HG 0.02 0.04 -0.09 -0.04 1.64 1.57 3kr3D1 LEU 55 HD13 0.03 -0.00 0.08 -0.04 0.93 1.00 3kr3D1 LEU 55 HD23 0.01 0.01 0.10 -0.04 0.89 0.97 3kr3D1 LEU 56 H 0.02 0.58 -0.08 -0.55 8.37 8.34 3kr3D1 LEU 56 HA 0.02 0.01 0.41 -0.75 4.35 4.03 3kr3D1 LEU 56 HB2 0.03 0.08 0.14 -0.04 1.64 1.84 3kr3D1 LEU 56 HB3 0.03 -0.00 -0.04 -0.04 1.64 1.58 3kr3D1 LEU 56 HG -0.00 -0.01 -0.02 -0.04 1.64 1.56 3kr3D1 LEU 56 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.68 3kr3D1 LEU 56 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.72 3kr3D1 GLU 57 H 0.04 0.61 -0.13 -0.55 8.60 8.57 3kr3D1 GLU 57 HA 0.05 0.02 0.34 -0.75 4.29 3.95 3kr3D1 GLU 57 HB2 0.02 0.08 0.12 -0.04 2.09 2.27 3kr3D1 GLU 57 HB3 0.02 -0.02 0.02 -0.04 1.99 1.97 3kr3D1 GLU 57 HG2 0.03 0.24 0.10 -0.04 2.34 2.67 3kr3D1 GLU 57 HG3 0.02 -0.11 -0.04 -0.04 2.34 2.17 3kr3D1 THR 58 H 0.03 0.38 -0.25 -0.55 8.28 7.90 3kr3D1 THR 58 HA -0.04 0.06 0.54 -0.75 4.39 4.19 3kr3D1 THR 58 HB -0.02 -0.08 0.12 -0.04 4.32 4.30 3kr3D1 THR 58 HG23 -0.00 0.07 0.09 -0.04 1.22 1.33 3kr3D1 TYR 59 H 0.16 0.52 -0.39 -0.55 8.29 8.03 3kr3D1 TYR 59 HA 0.21 0.02 0.64 -0.75 4.56 4.67 3kr3D1 TYR 59 HB2 -0.00 0.00 0.11 -0.04 3.06 3.13 3kr3D1 TYR 59 HB3 -0.07 0.10 0.08 -0.04 2.98 3.05 3kr3D1 TYR 59 HD2 -0.26 0.03 0.01 -0.04 7.15 6.89 3kr3D1 TYR 59 HE2 -0.54 0.02 0.06 -0.04 6.85 6.35 3kr3D1 CYS 60 H 0.07 0.46 -0.31 -0.55 8.50 8.18 3kr3D1 CYS 60 HA 0.18 0.02 0.74 -0.75 4.58 4.77 3kr3D1 CYS 60 HB2 0.06 0.09 0.06 -0.04 2.97 3.15 3kr3D1 CYS 60 HB3 0.10 0.08 0.12 -0.04 2.97 3.23 3kr3D1 ALA 61 H 0.13 0.60 -0.07 -0.55 8.40 8.51 3kr3D1 ALA 61 HA 0.19 -0.03 0.42 -0.75 4.34 4.16 3kr3D1 ALA 61 HB3 0.04 0.03 -0.17 -0.04 1.41 1.27 3kr3D1 THR 62 H 0.08 0.05 0.04 -0.55 8.28 7.90 3kr3D1 THR 62 HA 0.02 0.27 0.92 -0.75 4.39 4.85 3kr3D1 THR 62 HB 0.01 -0.03 0.15 -0.04 4.32 4.41 3kr3D1 THR 62 HG23 -0.02 0.04 -0.17 -0.04 1.22 1.04 3kr3D1 PRO 63 HA 0.00 -0.01 0.39 -0.51 4.44 4.32 3kr3D1 PRO 63 HB2 -0.00 0.19 -0.03 -0.04 2.28 2.39 3kr3D1 PRO 63 HB3 -0.00 -0.02 0.08 -0.04 2.02 2.04 3kr3D1 PRO 63 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 3kr3D1 PRO 63 HG3 0.01 0.05 0.01 -0.04 2.03 2.05 3kr3D1 PRO 63 HD2 0.02 0.26 -0.23 -0.04 3.68 3.68 3kr3D1 PRO 63 HD3 0.02 0.06 -0.14 -0.04 3.65 3.55 3kr3D1 ALA 64 H -0.00 0.04 0.07 -0.55 8.40 7.96 3kr3D1 ALA 64 HA -0.00 0.25 0.63 -0.75 4.34 4.47 3kr3D1 ALA 64 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45