============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 8 1.040 -7.165 4.944 3.047 -99.200 -91.000 TRP6 8 1.020 -6.534 4.015 5.123 -99.200 -91.000 HIS 20 0.900 4.679 -1.941 10.247 -99.200 -91.000 TRP 21 1.040 7.941 1.375 3.698 -99.200 -91.000 TRP6 21 1.020 7.815 1.071 1.369 -99.200 -91.000 PHE 27 1.000 11.822 -18.019 1.001 -99.200 -91.000 TRP 36 1.040 12.463 -2.131 -1.745 -99.200 -91.000 TRP6 36 1.020 12.437 -2.572 0.570 -99.200 -91.000 HIS 44 0.900 7.378 5.046 8.107 -99.200 -91.000 PHE 46 1.000 2.711 7.977 4.460 -99.200 -91.000 TRP 57 1.040 6.714 2.418 -5.157 -99.200 -91.000 TRP6 57 1.020 7.781 0.367 -4.673 -99.200 -91.000 PHE 59 1.000 7.885 -3.394 -0.749 -99.200 -91.000 TYR 60 0.840 -0.637 -5.542 -2.965 -99.200 -91.000 TRP 69 1.040 5.388 -4.197 -7.335 -99.200 -91.000 TRP6 69 1.020 5.122 -2.310 -8.719 -99.200 -91.000 TYR 71 0.840 2.272 2.175 -9.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4rA8 ARG 1 HA -0.00 -0.03 0.17 -0.75 4.34 3.73 2k4rA8 ARG 1 HB2 -0.01 -0.00 0.05 -0.04 1.90 1.89 2k4rA8 ARG 1 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.70 2k4rA8 ARG 1 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 2k4rA8 ARG 1 HG3 -0.01 -0.00 -0.02 -0.04 1.67 1.60 2k4rA8 ARG 1 HD2 -0.01 0.00 -0.14 -0.04 3.22 3.03 2k4rA8 ARG 1 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.17 2k4rA8 CYS 2 H -0.01 0.26 0.03 -0.55 8.50 8.23 2k4rA8 CYS 2 HA 0.00 0.12 0.79 -0.75 4.58 4.73 2k4rA8 CYS 2 HB2 -0.02 -0.09 -0.12 -0.04 2.97 2.70 2k4rA8 CYS 2 HB3 -0.02 0.07 -0.12 -0.04 2.97 2.86 2k4rA8 GLY 3 H 0.02 0.10 0.03 -0.55 8.43 8.02 2k4rA8 GLY 3 HA2 0.02 -0.08 0.41 -0.51 4.01 3.85 2k4rA8 GLY 3 HA3 0.00 0.25 0.99 -0.51 4.01 4.74 2k4rA8 ALA 4 H 0.02 0.14 0.09 -0.55 8.40 8.12 2k4rA8 ALA 4 HA 0.01 0.23 0.80 -0.75 4.34 4.62 2k4rA8 ALA 4 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 2k4rA8 GLY 5 H 0.01 0.11 -0.61 -0.55 8.43 7.40 2k4rA8 GLY 5 HA2 0.02 0.01 0.23 -0.51 4.01 3.75 2k4rA8 GLY 5 HA3 0.02 0.13 0.49 -0.51 4.01 4.13 2k4rA8 GLU 6 H 0.04 -0.02 -0.15 -0.55 8.60 7.92 2k4rA8 GLU 6 HA 0.04 0.28 0.86 -0.75 4.29 4.71 2k4rA8 GLU 6 HB2 0.03 0.16 -0.27 -0.04 2.09 1.96 2k4rA8 GLU 6 HB3 0.04 -0.21 -0.04 -0.04 1.99 1.74 2k4rA8 GLU 6 HG2 0.07 -0.05 -0.40 -0.04 2.34 1.91 2k4rA8 GLU 6 HG3 0.02 0.10 -0.08 -0.04 2.34 2.34 2k4rA8 PRO 7 HA 0.08 0.18 0.71 -0.51 4.44 4.89 2k4rA8 PRO 7 HB2 -0.06 0.00 -0.00 -0.04 2.28 2.18 2k4rA8 PRO 7 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 2k4rA8 PRO 7 HG2 0.02 0.09 0.05 -0.04 2.03 2.15 2k4rA8 PRO 7 HG3 0.04 0.03 -0.01 -0.04 2.03 2.06 2k4rA8 PRO 7 HD2 0.03 0.14 0.21 -0.04 3.68 4.02 2k4rA8 PRO 7 HD3 0.04 0.24 0.04 -0.04 3.65 3.92 2k4rA8 TRP 8 H 0.22 0.28 0.26 -0.55 7.97 8.18 2k4rA8 TRP 8 HA 0.00 0.18 0.41 -0.75 4.62 4.46 2k4rA8 TRP 8 HB2 -0.02 -0.01 -0.08 -0.04 3.23 3.07 2k4rA8 TRP 8 HB3 -0.03 0.02 -0.07 -0.04 3.23 3.12 2k4rA8 TRP 8 HD1 -0.00 0.05 -0.03 -0.04 7.22 7.19 2k4rA8 TRP 8 HE1 0.00 0.03 -0.04 -0.04 10.20 10.15 2k4rA8 TRP 8 HE3 -0.00 -0.34 -0.39 -0.04 7.59 6.82 2k4rA8 TRP 8 HZ2 0.01 0.02 -0.04 -0.04 7.44 7.39 2k4rA8 TRP 8 HZ3 0.02 0.02 -0.14 -0.04 7.13 6.99 2k4rA8 TRP 8 HH2 0.01 0.02 -0.05 -0.04 7.19 7.13 2k4rA8 GLY 9 H 0.04 0.03 -0.25 -0.55 8.43 7.71 2k4rA8 GLY 9 HA2 -0.38 0.04 0.34 -0.51 4.01 3.50 2k4rA8 GLY 9 HA3 0.10 0.27 0.84 -0.51 4.01 4.71 2k4rA8 ASN 10 H 0.52 0.37 -0.25 -0.55 8.53 8.62 2k4rA8 ASN 10 HA 0.11 0.18 0.82 -0.75 4.76 5.12 2k4rA8 ASN 10 HB2 0.39 0.04 0.05 -0.04 2.88 3.32 2k4rA8 ASN 10 HB3 0.15 -0.01 0.24 -0.04 2.79 3.13 2k4rA8 ASN 10 HD21 0.20 0.09 0.01 -0.04 7.03 7.29 2k4rA8 ASN 10 HD22 0.18 -0.03 0.00 -0.04 7.74 7.85 2k4rA8 ALA 11 H 0.32 0.12 -0.34 -0.55 8.40 7.96 2k4rA8 ALA 11 HA -0.09 0.29 0.29 -0.75 4.34 4.08 2k4rA8 ALA 11 HB3 -0.63 0.01 -0.22 -0.04 1.41 0.53 2k4rA8 THR 12 H -0.11 0.68 0.16 -0.55 8.28 8.47 2k4rA8 THR 12 HA 0.01 0.02 0.82 -0.75 4.39 4.48 2k4rA8 THR 12 HB -0.09 0.01 0.10 -0.04 4.32 4.29 2k4rA8 THR 12 HG23 -0.11 0.06 -0.15 -0.04 1.22 0.97 2k4rA8 ASN 13 H 0.03 0.33 -0.09 -0.55 8.53 8.26 2k4rA8 ASN 13 HA 0.10 0.06 0.08 -0.75 4.76 4.25 2k4rA8 ASN 13 HB2 0.15 0.01 0.12 -0.04 2.88 3.12 2k4rA8 ASN 13 HB3 0.13 0.29 0.27 -0.04 2.79 3.45 2k4rA8 ASN 13 HD21 0.06 0.36 0.23 -0.04 7.03 7.64 2k4rA8 ASN 13 HD22 0.03 0.13 -0.08 -0.04 7.74 7.78 2k4rA8 LEU 14 H -0.10 -0.10 -1.02 -0.55 8.37 6.60 2k4rA8 LEU 14 HA -0.08 0.18 0.59 -0.75 4.35 4.28 2k4rA8 LEU 14 HB2 -0.08 -0.05 -0.06 -0.04 1.64 1.41 2k4rA8 LEU 14 HB3 -0.14 -0.05 -0.10 -0.04 1.64 1.31 2k4rA8 LEU 14 HG -0.11 0.04 -0.06 -0.04 1.64 1.46 2k4rA8 LEU 14 HD13 -0.06 0.01 0.00 -0.04 0.93 0.85 2k4rA8 LEU 14 HD23 -0.10 -0.00 -0.07 -0.04 0.89 0.67 2k4rA8 GLY 15 H -0.27 0.54 -0.02 -0.55 8.43 8.14 2k4rA8 GLY 15 HA2 -0.51 0.01 0.15 -0.51 4.01 3.15 2k4rA8 GLY 15 HA3 -0.25 0.24 0.91 -0.51 4.01 4.40 2k4rA8 VAL 16 H -0.27 0.14 0.16 -0.55 8.24 7.72 2k4rA8 VAL 16 HA -0.18 0.31 1.00 -0.75 4.13 4.51 2k4rA8 VAL 16 HB -0.29 -0.15 0.08 -0.04 2.12 1.72 2k4rA8 VAL 16 HG13 -0.20 0.03 -0.19 -0.04 0.97 0.57 2k4rA8 VAL 16 HG23 -0.24 0.01 -0.23 -0.04 0.95 0.44 2k4rA8 PRO 17 HA -0.12 0.28 0.41 -0.51 4.44 4.50 2k4rA8 PRO 17 HB2 -0.05 0.07 -0.05 -0.04 2.28 2.21 2k4rA8 PRO 17 HB3 -0.09 0.02 0.11 -0.04 2.02 2.02 2k4rA8 PRO 17 HG2 -0.03 0.28 0.22 -0.04 2.03 2.46 2k4rA8 PRO 17 HG3 -0.06 -0.02 0.14 -0.04 2.03 2.05 2k4rA8 PRO 17 HD2 -0.07 0.06 0.21 -0.04 3.68 3.84 2k4rA8 PRO 17 HD3 -0.14 0.21 0.21 -0.04 3.65 3.90 2k4rA8 CYS 18 H -0.03 0.72 0.05 -0.55 8.50 8.69 2k4rA8 CYS 18 HA -0.11 0.10 0.54 -0.75 4.58 4.36 2k4rA8 CYS 18 HB2 -0.05 -0.04 0.05 -0.04 2.97 2.88 2k4rA8 CYS 18 HB3 -0.25 0.07 -0.09 -0.04 2.97 2.66 2k4rA8 LEU 19 H -0.20 0.83 0.40 -0.55 8.37 8.86 2k4rA8 LEU 19 HA -0.17 0.09 0.63 -0.75 4.35 4.15 2k4rA8 LEU 19 HB2 -0.10 -0.06 0.02 -0.04 1.64 1.46 2k4rA8 LEU 19 HB3 -0.17 0.06 -0.05 -0.04 1.64 1.44 2k4rA8 LEU 19 HG -0.06 0.10 -0.05 -0.04 1.64 1.59 2k4rA8 LEU 19 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 2k4rA8 LEU 19 HD23 -0.09 0.04 -0.10 -0.04 0.89 0.70 2k4rA8 HIS 20 H -0.01 0.11 0.11 -0.55 8.41 8.07 2k4rA8 HIS 20 HA -0.13 0.19 0.54 -0.75 4.63 4.47 2k4rA8 HIS 20 HB2 0.01 -0.06 0.09 -0.04 3.26 3.26 2k4rA8 HIS 20 HB3 0.06 0.11 -0.03 -0.04 3.20 3.29 2k4rA8 HIS 20 HD2 0.12 -0.13 -0.28 -0.04 6.97 6.63 2k4rA8 HIS 20 HE1 0.04 -0.01 0.00 -0.04 7.75 7.74 2k4rA8 TRP 21 H 0.16 0.70 0.34 -0.55 7.97 8.62 2k4rA8 TRP 21 HA 0.06 0.04 0.26 -0.75 4.62 4.22 2k4rA8 TRP 21 HB2 0.06 0.14 -0.45 -0.04 3.23 2.94 2k4rA8 TRP 21 HB3 0.25 -0.08 -0.06 -0.04 3.23 3.29 2k4rA8 TRP 21 HD1 -0.33 0.49 0.02 -0.04 7.22 7.35 2k4rA8 TRP 21 HE1 -0.16 0.26 0.12 -0.04 10.20 10.39 2k4rA8 TRP 21 HE3 -0.37 -0.00 0.00 -0.04 7.59 7.18 2k4rA8 TRP 21 HZ2 -0.38 0.14 0.24 -0.04 7.44 7.41 2k4rA8 TRP 21 HZ3 -1.75 -0.02 -0.04 -0.04 7.13 5.28 2k4rA8 TRP 21 HH2 -1.33 0.19 0.11 -0.04 7.19 6.13 2k4rA8 ASP 22 H 0.28 0.26 -0.29 -0.55 8.40 8.11 2k4rA8 ASP 22 HA 0.25 0.09 0.61 -0.75 4.63 4.82 2k4rA8 ASP 22 HB2 0.17 -0.07 0.03 -0.04 2.71 2.80 2k4rA8 ASP 22 HB3 0.13 0.07 0.02 -0.04 2.70 2.87 2k4rA8 GLU 23 H 0.12 0.46 -0.46 -0.55 8.60 8.17 2k4rA8 GLU 23 HA 0.05 0.15 0.51 -0.75 4.29 4.25 2k4rA8 GLU 23 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 2k4rA8 GLU 23 HB3 0.04 -0.02 0.14 -0.04 1.99 2.11 2k4rA8 GLU 23 HG2 0.03 0.05 -0.12 -0.04 2.34 2.26 2k4rA8 GLU 23 HG3 0.11 -0.06 -0.07 -0.04 2.34 2.28 2k4rA8 VAL 24 H 0.08 0.13 -0.67 -0.55 8.24 7.24 2k4rA8 VAL 24 HA -0.16 0.09 0.52 -0.75 4.13 3.82 2k4rA8 VAL 24 HB 0.18 -0.01 0.04 -0.04 2.12 2.29 2k4rA8 VAL 24 HG13 -0.20 0.01 -0.16 -0.04 0.97 0.59 2k4rA8 VAL 24 HG23 -0.56 -0.02 -0.07 -0.04 0.95 0.27 2k4rA8 PRO 25 HA 0.02 0.09 0.36 -0.51 4.44 4.40 2k4rA8 PRO 25 HB2 0.08 -0.09 -0.01 -0.04 2.28 2.23 2k4rA8 PRO 25 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2k4rA8 PRO 25 HG2 -0.02 0.05 -0.04 -0.04 2.03 1.99 2k4rA8 PRO 25 HG3 -0.01 0.01 0.08 -0.04 2.03 2.06 2k4rA8 PRO 25 HD2 -0.14 0.01 0.20 -0.04 3.68 3.71 2k4rA8 PRO 25 HD3 -0.05 0.35 0.30 -0.04 3.65 4.20 2k4rA8 PRO 26 HA -0.11 0.10 0.39 -0.51 4.44 4.31 2k4rA8 PRO 26 HB2 -0.51 0.01 -0.02 -0.04 2.28 1.72 2k4rA8 PRO 26 HB3 -0.16 0.03 0.11 -0.04 2.02 1.96 2k4rA8 PRO 26 HG2 -0.11 0.00 0.05 -0.04 2.03 1.93 2k4rA8 PRO 26 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 2k4rA8 PRO 26 HD2 0.06 0.08 0.20 -0.04 3.68 3.99 2k4rA8 PRO 26 HD3 -0.00 0.19 0.17 -0.04 3.65 3.96 2k4rA8 PHE 27 H 0.07 0.08 -0.34 -0.55 8.34 7.60 2k4rA8 PHE 27 HA 0.00 0.16 0.86 -0.75 4.62 4.89 2k4rA8 PHE 27 HB2 -0.01 -0.02 0.13 -0.04 3.15 3.21 2k4rA8 PHE 27 HB3 -0.00 0.03 0.00 -0.04 3.06 3.04 2k4rA8 PHE 27 HD2 0.00 0.02 -0.01 -0.04 7.28 7.24 2k4rA8 PHE 27 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.31 2k4rA8 PHE 27 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 2k4rA8 LEU 28 H 0.04 0.26 -0.03 -0.55 8.37 8.10 2k4rA8 LEU 28 HA 0.01 0.10 0.76 -0.75 4.35 4.46 2k4rA8 LEU 28 HB2 -0.01 0.10 -0.04 -0.04 1.64 1.65 2k4rA8 LEU 28 HB3 0.03 0.04 0.14 -0.04 1.64 1.81 2k4rA8 LEU 28 HG 0.02 0.04 0.02 -0.04 1.64 1.67 2k4rA8 LEU 28 HD13 -0.17 -0.01 0.05 -0.04 0.93 0.75 2k4rA8 LEU 28 HD23 -0.03 -0.03 -0.01 -0.04 0.89 0.77 2k4rA8 GLU 29 H 0.01 0.23 0.22 -0.55 8.60 8.52 2k4rA8 GLU 29 HA 0.04 0.04 0.33 -0.75 4.29 3.95 2k4rA8 GLU 29 HB2 -0.01 0.01 0.12 -0.04 2.09 2.17 2k4rA8 GLU 29 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.95 2k4rA8 GLU 29 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 2k4rA8 GLU 29 HG3 0.01 0.07 0.09 -0.04 2.34 2.48 2k4rA8 ARG 30 H 0.07 0.06 -0.08 -0.55 8.46 7.96 2k4rA8 ARG 30 HA 0.10 0.24 0.77 -0.75 4.34 4.70 2k4rA8 ARG 30 HB2 0.32 0.09 0.11 -0.04 1.90 2.38 2k4rA8 ARG 30 HB3 0.20 0.04 0.12 -0.04 1.80 2.12 2k4rA8 ARG 30 HG2 0.50 0.00 0.06 -0.04 1.67 2.19 2k4rA8 ARG 30 HG3 0.13 -0.02 -0.01 -0.04 1.67 1.73 2k4rA8 ARG 30 HD2 0.25 -0.25 0.16 -0.04 3.22 3.34 2k4rA8 ARG 30 HD3 0.14 0.00 0.07 -0.04 3.22 3.40 2k4rA8 SER 31 H 0.12 0.14 0.13 -0.55 8.46 8.30 2k4rA8 SER 31 HA 0.07 0.24 0.87 -0.75 4.49 4.92 2k4rA8 SER 31 HB2 0.05 0.02 -0.03 -0.04 3.95 3.94 2k4rA8 SER 31 HB3 0.03 -0.05 0.04 -0.04 3.93 3.91 2k4rA8 PRO 32 HA -0.57 0.09 0.52 -0.51 4.44 3.98 2k4rA8 PRO 32 HB2 0.40 0.18 0.04 -0.04 2.28 2.86 2k4rA8 PRO 32 HB3 0.43 -0.00 0.06 -0.04 2.02 2.48 2k4rA8 PRO 32 HG2 0.29 -0.00 0.05 -0.04 2.03 2.33 2k4rA8 PRO 32 HG3 0.73 0.02 0.06 -0.04 2.03 2.81 2k4rA8 PRO 32 HD2 0.12 0.08 0.19 -0.04 3.68 4.03 2k4rA8 PRO 32 HD3 0.19 0.20 0.16 -0.04 3.65 4.17 2k4rA8 PRO 33 HA -0.23 0.08 0.34 -0.51 4.44 4.12 2k4rA8 PRO 33 HB2 -0.33 0.01 -0.03 -0.04 2.28 1.88 2k4rA8 PRO 33 HB3 -0.42 0.04 0.11 -0.04 2.02 1.70 2k4rA8 PRO 33 HG2 -1.04 0.01 0.03 -0.04 2.03 0.99 2k4rA8 PRO 33 HG3 -1.73 0.04 0.05 -0.04 2.03 0.35 2k4rA8 PRO 33 HD2 -1.47 0.06 0.22 -0.04 3.68 2.45 2k4rA8 PRO 33 HD3 -1.91 0.21 0.23 -0.04 3.65 2.14 2k4rA8 ALA 34 H -0.09 0.15 -0.37 -0.55 8.40 7.54 2k4rA8 ALA 34 HA 0.03 0.14 0.59 -0.75 4.34 4.34 2k4rA8 ALA 34 HB3 0.08 0.01 -0.07 -0.04 1.41 1.38 2k4rA8 SER 35 H 0.07 0.13 0.11 -0.55 8.46 8.23 2k4rA8 SER 35 HA 0.02 0.08 0.53 -0.75 4.49 4.38 2k4rA8 SER 35 HB2 0.01 0.01 0.11 -0.04 3.95 4.03 2k4rA8 SER 35 HB3 -0.07 -0.04 0.10 -0.04 3.93 3.88 2k4rA8 TRP 36 H -0.33 0.16 0.23 -0.55 7.97 7.48 2k4rA8 TRP 36 HA -0.03 0.24 0.91 -0.75 4.62 4.98 2k4rA8 TRP 36 HB2 -0.18 -0.02 0.14 -0.04 3.23 3.13 2k4rA8 TRP 36 HB3 0.18 0.11 -0.10 -0.04 3.23 3.39 2k4rA8 TRP 36 HD1 0.35 0.18 0.06 -0.04 7.22 7.77 2k4rA8 TRP 36 HE1 0.23 0.06 0.01 -0.04 10.20 10.46 2k4rA8 TRP 36 HE3 0.10 -0.14 -0.11 -0.04 7.59 7.40 2k4rA8 TRP 36 HZ2 0.01 0.06 -0.03 -0.04 7.44 7.44 2k4rA8 TRP 36 HZ3 0.32 0.03 -0.01 -0.04 7.13 7.43 2k4rA8 TRP 36 HH2 0.12 0.14 0.04 -0.04 7.19 7.45 2k4rA8 ALA 37 H -0.36 0.07 0.09 -0.55 8.40 7.66 2k4rA8 ALA 37 HA -0.33 0.15 0.50 -0.75 4.34 3.91 2k4rA8 ALA 37 HB3 -0.28 0.04 0.10 -0.04 1.41 1.22 2k4rA8 GLU 38 H -0.08 0.04 -0.38 -0.55 8.60 7.64 2k4rA8 GLU 38 HA -0.06 0.16 0.44 -0.75 4.29 4.08 2k4rA8 GLU 38 HB2 -0.03 0.06 -0.01 -0.04 2.09 2.07 2k4rA8 GLU 38 HB3 -0.04 0.02 0.02 -0.04 1.99 1.95 2k4rA8 GLU 38 HG2 -0.01 0.03 -0.16 -0.04 2.34 2.17 2k4rA8 GLU 38 HG3 -0.01 0.05 -0.07 -0.04 2.34 2.27 2k4rA8 LEU 39 H -0.08 0.26 -0.57 -0.55 8.37 7.43 2k4rA8 LEU 39 HA -0.21 0.08 0.53 -0.75 4.35 4.00 2k4rA8 LEU 39 HB2 -0.54 0.15 0.12 -0.04 1.64 1.34 2k4rA8 LEU 39 HB3 -0.94 0.00 0.03 -0.04 1.64 0.70 2k4rA8 LEU 39 HG -0.11 -0.10 0.11 -0.04 1.64 1.50 2k4rA8 LEU 39 HD13 -0.97 0.01 0.05 -0.04 0.93 -0.02 2k4rA8 LEU 39 HD23 -0.18 -0.02 -0.12 -0.04 0.89 0.53 2k4rA8 ARG 40 H -0.14 0.23 -0.27 -0.55 8.46 7.73 2k4rA8 ARG 40 HA -0.05 0.04 0.28 -0.75 4.34 3.86 2k4rA8 ARG 40 HB2 -0.06 0.19 -0.40 -0.04 1.90 1.58 2k4rA8 ARG 40 HB3 -0.02 -0.06 0.14 -0.04 1.80 1.82 2k4rA8 ARG 40 HG2 -0.04 0.00 0.04 -0.04 1.67 1.63 2k4rA8 ARG 40 HG3 -0.07 -0.05 -0.25 -0.04 1.67 1.27 2k4rA8 ARG 40 HD2 -0.03 0.07 -0.06 -0.04 3.22 3.15 2k4rA8 ARG 40 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.10 2k4rA8 GLY 41 H -0.45 0.07 -0.36 -0.55 8.43 7.15 2k4rA8 GLY 41 HA2 0.06 0.23 0.68 -0.51 4.01 4.47 2k4rA8 GLY 41 HA3 -0.63 0.06 0.23 -0.51 4.01 3.16 2k4rA8 GLN 42 H 0.07 0.12 -0.66 -0.55 8.47 7.45 2k4rA8 GLN 42 HA 0.31 -0.06 0.07 -0.75 4.36 3.93 2k4rA8 GLN 42 HB2 0.11 0.07 0.05 -0.04 2.15 2.33 2k4rA8 GLN 42 HB3 0.14 0.02 -0.04 -0.04 2.02 2.10 2k4rA8 GLN 42 HG2 0.09 -0.09 -0.01 -0.04 2.40 2.35 2k4rA8 GLN 42 HG3 0.08 0.04 0.00 -0.04 2.39 2.46 2k4rA8 GLN 42 HE21 0.17 -0.04 0.02 -0.04 6.97 7.09 2k4rA8 GLN 42 HE22 0.59 0.11 -0.06 -0.04 7.69 8.29 2k4rA8 PRO 43 HA 0.12 0.03 0.31 -0.51 4.44 4.39 2k4rA8 PRO 43 HB2 0.16 0.03 -0.05 -0.04 2.28 2.38 2k4rA8 PRO 43 HB3 0.10 -0.01 0.08 -0.04 2.02 2.16 2k4rA8 PRO 43 HG2 0.37 0.06 -0.08 -0.04 2.03 2.34 2k4rA8 PRO 43 HG3 0.13 0.04 0.01 -0.04 2.03 2.16 2k4rA8 PRO 43 HD2 0.19 0.06 -0.24 -0.04 3.68 3.64 2k4rA8 PRO 43 HD3 0.12 0.09 0.06 -0.04 3.65 3.87 2k4rA8 HIS 44 H 0.26 0.40 -0.62 -0.55 8.41 7.91 2k4rA8 HIS 44 HA 0.42 0.17 0.88 -0.75 4.63 5.34 2k4rA8 HIS 44 HB2 0.20 -0.04 0.13 -0.04 3.26 3.50 2k4rA8 HIS 44 HB3 0.15 -0.02 -0.23 -0.04 3.20 3.06 2k4rA8 HIS 44 HD2 0.23 0.28 -0.25 -0.04 6.97 7.19 2k4rA8 HIS 44 HE1 0.04 0.05 -0.05 -0.04 7.75 7.75 2k4rA8 ASN 45 H 0.30 0.22 0.17 -0.55 8.53 8.67 2k4rA8 ASN 45 HA -0.15 0.12 0.76 -0.75 4.76 4.73 2k4rA8 ASN 45 HB2 -0.29 0.08 -0.31 -0.04 2.88 2.32 2k4rA8 ASN 45 HB3 -0.62 -0.11 -0.45 -0.04 2.79 1.57 2k4rA8 ASN 45 HD21 -0.23 0.74 0.08 -0.04 7.03 7.57 2k4rA8 ASN 45 HD22 -0.09 -0.10 0.03 -0.04 7.74 7.54 2k4rA8 PHE 46 H 0.18 0.21 0.07 -0.55 8.34 8.24 2k4rA8 PHE 46 HA 0.16 0.23 0.42 -0.75 4.62 4.67 2k4rA8 PHE 46 HB2 0.42 0.25 0.10 -0.04 3.15 3.88 2k4rA8 PHE 46 HB3 0.48 -0.03 -0.16 -0.04 3.06 3.31 2k4rA8 PHE 46 HD2 0.16 0.05 -0.05 -0.04 7.28 7.39 2k4rA8 PHE 46 HE2 0.05 -0.02 0.02 -0.04 7.38 7.39 2k4rA8 PHE 46 HZ 0.04 -0.01 0.00 -0.04 7.32 7.31 2k4rA8 CYS 47 H -0.59 0.40 0.18 -0.55 8.50 7.95 2k4rA8 CYS 47 HA 0.02 0.01 0.14 -0.75 4.58 4.00 2k4rA8 CYS 47 HB2 -0.44 0.04 0.04 -0.04 2.97 2.57 2k4rA8 CYS 47 HB3 -0.06 -0.07 -0.22 -0.04 2.97 2.59 2k4rA8 ARG 48 H 0.00 0.65 0.28 -0.55 8.46 8.84 2k4rA8 ARG 48 HA -0.03 0.16 0.90 -0.75 4.34 4.62 2k4rA8 ARG 48 HB2 -0.86 -0.01 0.22 -0.04 1.90 1.21 2k4rA8 ARG 48 HB3 -0.47 -0.04 0.08 -0.04 1.80 1.33 2k4rA8 ARG 48 HG2 0.13 0.28 -0.54 -0.04 1.67 1.50 2k4rA8 ARG 48 HG3 -1.36 -0.14 -0.05 -0.04 1.67 0.08 2k4rA8 ARG 48 HD2 0.08 -0.04 -0.13 -0.04 3.22 3.09 2k4rA8 ARG 48 HD3 -0.29 0.24 -0.02 -0.04 3.22 3.11 2k4rA8 SER 49 H 0.01 0.30 0.00 -0.55 8.46 8.23 2k4rA8 SER 49 HA 0.11 0.10 0.28 -0.75 4.49 4.23 2k4rA8 SER 49 HB2 0.38 -0.01 0.11 -0.04 3.95 4.38 2k4rA8 SER 49 HB3 0.19 -0.06 -0.31 -0.04 3.93 3.71 2k4rA8 PRO 50 HA 0.04 0.15 0.56 -0.51 4.44 4.68 2k4rA8 PRO 50 HB2 0.05 -0.01 -0.04 -0.04 2.28 2.24 2k4rA8 PRO 50 HB3 0.03 0.07 0.07 -0.04 2.02 2.15 2k4rA8 PRO 50 HG2 0.05 0.04 0.00 -0.04 2.03 2.08 2k4rA8 PRO 50 HG3 0.01 0.11 -0.02 -0.04 2.03 2.09 2k4rA8 PRO 50 HD2 0.14 0.04 0.12 -0.04 3.68 3.94 2k4rA8 PRO 50 HD3 0.04 0.15 0.03 -0.04 3.65 3.83 2k4rA8 ASP 51 H 0.11 0.11 -0.14 -0.55 8.40 7.94 2k4rA8 ASP 51 HA 0.06 0.21 0.61 -0.75 4.63 4.76 2k4rA8 ASP 51 HB2 0.05 0.13 -0.31 -0.04 2.71 2.53 2k4rA8 ASP 51 HB3 0.06 0.02 0.07 -0.04 2.70 2.81 2k4rA8 GLY 52 H 0.06 0.22 0.05 -0.55 8.43 8.21 2k4rA8 GLY 52 HA2 0.06 0.08 0.40 -0.51 4.01 4.03 2k4rA8 GLY 52 HA3 0.10 0.12 0.38 -0.51 4.01 4.10 2k4rA8 ALA 53 H 0.08 0.49 0.15 -0.55 8.40 8.57 2k4rA8 ALA 53 HA 0.02 0.15 0.44 -0.75 4.34 4.20 2k4rA8 ALA 53 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.36 2k4rA8 GLY 54 H 0.07 0.13 -0.14 -0.55 8.43 7.94 2k4rA8 GLY 54 HA2 0.07 0.08 0.20 -0.51 4.01 3.85 2k4rA8 GLY 54 HA3 0.04 0.12 0.55 -0.51 4.01 4.21 2k4rA8 ARG 55 H 0.12 0.07 -0.17 -0.55 8.46 7.94 2k4rA8 ARG 55 HA 0.09 0.24 0.82 -0.75 4.34 4.74 2k4rA8 ARG 55 HB2 -0.01 0.12 -0.26 -0.04 1.90 1.70 2k4rA8 ARG 55 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 2k4rA8 ARG 55 HG2 0.16 -0.02 -0.26 -0.04 1.67 1.51 2k4rA8 ARG 55 HG3 0.05 -0.01 -0.09 -0.04 1.67 1.58 2k4rA8 ARG 55 HD2 -0.23 -0.15 -0.08 -0.04 3.22 2.72 2k4rA8 ARG 55 HD3 -0.16 0.06 -0.07 -0.04 3.22 3.01 2k4rA8 PRO 56 HA 0.22 0.10 0.07 -0.51 4.44 4.32 2k4rA8 PRO 56 HB2 0.04 -0.10 -0.15 -0.04 2.28 2.04 2k4rA8 PRO 56 HB3 0.05 0.06 -0.35 -0.04 2.02 1.75 2k4rA8 PRO 56 HG2 0.05 0.05 -0.02 -0.04 2.03 2.06 2k4rA8 PRO 56 HG3 0.09 0.14 -0.08 -0.04 2.03 2.13 2k4rA8 PRO 56 HD2 0.10 -0.01 0.08 -0.04 3.68 3.81 2k4rA8 PRO 56 HD3 0.09 0.35 0.04 -0.04 3.65 4.10 2k4rA8 TRP 57 H 0.11 0.58 0.17 -0.55 7.97 8.28 2k4rA8 TRP 57 HA 0.11 0.02 1.03 -0.75 4.62 5.03 2k4rA8 TRP 57 HB2 0.06 0.09 -0.05 -0.04 3.23 3.29 2k4rA8 TRP 57 HB3 0.21 -0.03 -0.14 -0.04 3.23 3.23 2k4rA8 TRP 57 HD1 0.19 0.03 0.14 -0.04 7.22 7.55 2k4rA8 TRP 57 HE1 0.06 -0.07 0.03 -0.04 10.20 10.18 2k4rA8 TRP 57 HE3 -0.00 0.05 -0.17 -0.04 7.59 7.43 2k4rA8 TRP 57 HZ2 0.01 0.01 -0.10 -0.04 7.44 7.32 2k4rA8 TRP 57 HZ3 -0.47 -0.00 -0.12 -0.04 7.13 6.49 2k4rA8 TRP 57 HH2 -0.11 0.02 -0.04 -0.04 7.19 7.01 2k4rA8 CYS 58 H 0.16 0.54 0.30 -0.55 8.50 8.95 2k4rA8 CYS 58 HA -0.68 0.21 0.68 -0.75 4.58 4.04 2k4rA8 CYS 58 HB2 -0.68 0.07 0.04 -0.04 2.97 2.35 2k4rA8 CYS 58 HB3 -0.15 -0.03 -0.28 -0.04 2.97 2.48 2k4rA8 PHE 59 H -1.14 0.22 0.09 -0.55 8.34 6.95 2k4rA8 PHE 59 HA -0.14 0.19 1.07 -0.75 4.62 4.99 2k4rA8 PHE 59 HB2 -0.55 -0.01 0.01 -0.04 3.15 2.57 2k4rA8 PHE 59 HB3 -0.30 0.10 -0.16 -0.04 3.06 2.66 2k4rA8 PHE 59 HD2 -0.48 0.01 -0.20 -0.04 7.28 6.57 2k4rA8 PHE 59 HE2 -0.84 -0.00 -0.08 -0.04 7.38 6.42 2k4rA8 PHE 59 HZ -2.10 -0.03 -0.05 -0.04 7.32 5.09 2k4rA8 TYR 60 H -0.17 0.54 0.25 -0.55 8.29 8.35 2k4rA8 TYR 60 HA -0.11 0.24 0.87 -0.75 4.56 4.81 2k4rA8 TYR 60 HB2 -0.09 0.07 -0.21 -0.04 3.06 2.79 2k4rA8 TYR 60 HB3 -0.08 -0.09 -0.17 -0.04 2.98 2.59 2k4rA8 TYR 60 HD2 -0.07 -0.01 -0.34 -0.04 7.15 6.69 2k4rA8 TYR 60 HE2 -0.16 0.13 -0.29 -0.04 6.85 6.49 2k4rA8 ARG 61 H 0.01 0.52 0.22 -0.55 8.46 8.66 2k4rA8 ARG 61 HA -0.05 0.33 1.12 -0.75 4.34 4.99 2k4rA8 ARG 61 HB2 -0.06 -0.02 -0.01 -0.04 1.90 1.77 2k4rA8 ARG 61 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.72 2k4rA8 ARG 61 HG2 -0.01 -0.07 -0.35 -0.04 1.67 1.19 2k4rA8 ARG 61 HG3 -0.04 0.11 0.08 -0.04 1.67 1.79 2k4rA8 ARG 61 HD2 -0.02 0.02 -0.03 -0.04 3.22 3.15 2k4rA8 ARG 61 HD3 -0.01 -0.06 -0.10 -0.04 3.22 3.01 2k4rA8 ASN 62 H 0.02 0.73 0.36 -0.55 8.53 9.08 2k4rA8 ASN 62 HA 0.01 0.25 1.03 -0.75 4.76 5.29 2k4rA8 ASN 62 HB2 0.02 -0.16 0.21 -0.04 2.88 2.91 2k4rA8 ASN 62 HB3 0.01 -0.02 0.09 -0.04 2.79 2.83 2k4rA8 ASN 62 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 2k4rA8 ASN 62 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.68 2k4rA8 ALA 63 H -0.01 0.29 0.13 -0.55 8.40 8.27 2k4rA8 ALA 63 HA -0.00 0.15 0.52 -0.75 4.34 4.25 2k4rA8 ALA 63 HB3 -0.01 0.03 0.12 -0.04 1.41 1.52 2k4rA8 GLN 64 H -0.00 -0.18 -1.09 -0.55 8.47 6.65 2k4rA8 GLN 64 HA -0.01 0.20 0.64 -0.75 4.36 4.44 2k4rA8 GLN 64 HB2 -0.00 -0.06 -0.02 -0.04 2.15 2.02 2k4rA8 GLN 64 HB3 -0.01 0.05 0.06 -0.04 2.02 2.09 2k4rA8 GLN 64 HG2 -0.02 0.04 -0.01 -0.04 2.40 2.37 2k4rA8 GLN 64 HG3 -0.01 0.07 -0.05 -0.04 2.39 2.35 2k4rA8 GLN 64 HE21 -0.02 0.06 0.01 -0.04 6.97 6.97 2k4rA8 GLN 64 HE22 -0.03 0.02 0.07 -0.04 7.69 7.72 2k4rA8 GLY 65 H -0.00 0.40 -0.12 -0.55 8.43 8.16 2k4rA8 GLY 65 HA2 -0.01 0.04 0.20 -0.51 4.01 3.74 2k4rA8 GLY 65 HA3 -0.01 0.21 0.87 -0.51 4.01 4.57 2k4rA8 LYS 66 H 0.00 0.13 0.27 -0.55 8.42 8.27 2k4rA8 LYS 66 HA -0.02 0.24 1.00 -0.75 4.32 4.78 2k4rA8 LYS 66 HB2 0.06 -0.12 0.10 -0.04 1.87 1.87 2k4rA8 LYS 66 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 2k4rA8 LYS 66 HG2 0.01 0.14 -0.26 -0.04 1.46 1.31 2k4rA8 LYS 66 HG3 0.02 -0.07 -0.18 -0.04 1.46 1.19 2k4rA8 LYS 66 HD2 0.08 -0.02 -0.07 -0.04 1.69 1.64 2k4rA8 LYS 66 HD3 0.07 0.01 -0.06 -0.04 1.68 1.67 2k4rA8 LYS 66 HE2 0.01 0.04 -0.08 -0.04 2.99 2.93 2k4rA8 LYS 66 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.87 2k4rA8 VAL 67 H -0.07 0.18 0.09 -0.55 8.24 7.88 2k4rA8 VAL 67 HA -0.16 0.27 0.69 -0.75 4.13 4.17 2k4rA8 VAL 67 HB -0.08 -0.03 0.25 -0.04 2.12 2.22 2k4rA8 VAL 67 HG13 -0.16 0.01 -0.05 -0.04 0.97 0.72 2k4rA8 VAL 67 HG23 -0.05 -0.00 -0.19 -0.04 0.95 0.67 2k4rA8 ASP 68 H -0.60 0.54 0.15 -0.55 8.40 7.94 2k4rA8 ASP 68 HA -0.06 0.18 0.94 -0.75 4.63 4.94 2k4rA8 ASP 68 HB2 -0.56 0.00 0.00 -0.04 2.71 2.11 2k4rA8 ASP 68 HB3 -0.23 0.02 0.13 -0.04 2.70 2.58 2k4rA8 TRP 69 H 0.16 0.15 0.16 -0.55 7.97 7.89 2k4rA8 TRP 69 HA 0.07 0.21 1.04 -0.75 4.62 5.18 2k4rA8 TRP 69 HB2 0.24 0.03 -0.00 -0.04 3.23 3.45 2k4rA8 TRP 69 HB3 0.36 0.00 -0.05 -0.04 3.23 3.50 2k4rA8 TRP 69 HD1 0.01 -0.07 0.01 -0.04 7.22 7.13 2k4rA8 TRP 69 HE1 -0.06 0.02 0.05 -0.04 10.20 10.17 2k4rA8 TRP 69 HE3 -0.77 0.00 -0.19 -0.04 7.59 6.59 2k4rA8 TRP 69 HZ2 -0.13 0.02 0.02 -0.04 7.44 7.31 2k4rA8 TRP 69 HZ3 -1.17 -0.01 -0.07 -0.04 7.13 5.83 2k4rA8 TRP 69 HH2 -0.21 0.01 -0.01 -0.04 7.19 6.94 2k4rA8 GLY 70 H 0.31 0.71 0.39 -0.55 8.43 9.29 2k4rA8 GLY 70 HA2 -0.39 0.13 0.77 -0.51 4.01 4.01 2k4rA8 GLY 70 HA3 0.10 0.03 0.25 -0.51 4.01 3.89 2k4rA8 TYR 71 H -0.15 0.21 0.17 -0.55 8.29 7.98 2k4rA8 TYR 71 HA 0.25 0.20 0.78 -0.75 4.56 5.04 2k4rA8 TYR 71 HB2 0.00 -0.01 0.03 -0.04 3.06 3.04 2k4rA8 TYR 71 HB3 0.09 0.01 -0.01 -0.04 2.98 3.03 2k4rA8 TYR 71 HD2 0.08 0.07 -0.08 -0.04 7.15 7.18 2k4rA8 TYR 71 HE2 -0.00 0.04 -0.03 -0.04 6.85 6.82 2k4rA8 CYS 72 H 0.25 0.74 0.32 -0.55 8.50 9.26 2k4rA8 CYS 72 HA 0.07 0.03 0.50 -0.75 4.58 4.43 2k4rA8 CYS 72 HB2 0.08 0.17 0.13 -0.04 2.97 3.31 2k4rA8 CYS 72 HB3 0.07 -0.23 0.35 -0.04 2.97 3.12 2k4rA8 ASP 73 H 0.15 0.07 -0.93 -0.55 8.40 7.14 2k4rA8 ASP 73 HA 0.05 0.29 0.77 -0.75 4.63 4.99 2k4rA8 ASP 73 HB2 0.04 0.03 -0.08 -0.04 2.71 2.65 2k4rA8 ASP 73 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 2k4rA8 CYS 74 H 0.04 0.36 -0.18 -0.55 8.50 8.17 2k4rA8 CYS 74 HA -0.06 0.01 0.34 -0.75 4.58 4.12 2k4rA8 CYS 74 HB2 -0.05 -0.22 -0.24 -0.04 2.97 2.42 2k4rA8 CYS 74 HB3 -0.02 0.30 -0.21 -0.04 2.97 3.01 2k4rA8 GLY 75 H -0.01 0.74 0.10 -0.55 8.43 8.71 2k4rA8 GLY 75 HA2 -0.01 0.02 0.49 -0.51 4.01 4.00 2k4rA8 GLY 75 HA3 -0.03 0.02 0.36 -0.51 4.01 3.86 2k4rA8 GLN 76 H -0.05 0.02 -0.02 -0.55 8.47 7.88 2k4rA8 GLN 76 HA -0.03 0.19 0.55 -0.75 4.36 4.32 2k4rA8 GLN 76 HB2 -0.04 -0.12 0.08 -0.04 2.15 2.04 2k4rA8 GLN 76 HB3 -0.10 -0.02 0.09 -0.04 2.02 1.95 2k4rA8 GLN 76 HG2 -0.04 0.05 -0.20 -0.04 2.40 2.17 2k4rA8 GLN 76 HG3 -0.02 0.10 0.06 -0.04 2.39 2.50 2k4rA8 GLN 76 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 2k4rA8 GLN 76 HE22 -0.01 0.08 -0.05 -0.04 7.69 7.67 2k4rA8 GLY 77 H -0.02 0.18 0.16 -0.55 8.43 8.21 2k4rA8 GLY 77 HA2 -0.02 0.03 0.22 -0.51 4.01 3.74 2k4rA8 GLY 77 HA3 -0.03 0.15 0.55 -0.51 4.01 4.17