============================================================================= 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 -7.774 5.085 3.264 -99.200 -91.000 TRP6 8 1.020 -7.375 3.627 5.079 -99.200 -91.000 HIS 20 0.900 5.087 -1.653 10.394 -99.200 -91.000 TRP 21 1.040 7.874 1.375 3.749 -99.200 -91.000 TRP6 21 1.020 7.613 0.944 1.452 -99.200 -91.000 PHE 27 1.000 14.003 -16.384 -0.821 -99.200 -91.000 TRP 36 1.040 12.168 -2.210 -1.775 -99.200 -91.000 TRP6 36 1.020 12.198 -2.719 0.524 -99.200 -91.000 HIS 44 0.900 7.480 5.048 8.163 -99.200 -91.000 PHE 46 1.000 2.241 7.790 4.751 -99.200 -91.000 TRP 57 1.040 6.459 2.630 -5.069 -99.200 -91.000 TRP6 57 1.020 7.661 0.695 -4.454 -99.200 -91.000 PHE 59 1.000 7.650 -3.649 -1.096 -99.200 -91.000 TYR 60 0.840 -0.757 -5.464 -2.729 -99.200 -91.000 TRP 69 1.040 5.790 -3.895 -6.447 -99.200 -91.000 TRP6 69 1.020 5.072 -2.279 -8.010 -99.200 -91.000 TYR 71 0.840 2.242 2.023 -9.404 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4rA9 ARG 1 HA 0.01 -0.10 0.16 -0.75 4.34 3.65 2k4rA9 ARG 1 HB2 -0.00 -0.01 -0.04 -0.04 1.90 1.81 2k4rA9 ARG 1 HB3 -0.00 -0.02 0.03 -0.04 1.80 1.76 2k4rA9 ARG 1 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.60 2k4rA9 ARG 1 HG3 -0.00 0.01 0.05 -0.04 1.67 1.69 2k4rA9 ARG 1 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.07 2k4rA9 ARG 1 HD3 -0.00 0.02 -0.28 -0.04 3.22 2.91 2k4rA9 CYS 2 H 0.01 0.07 0.01 -0.55 8.50 8.05 2k4rA9 CYS 2 HA 0.02 0.03 0.34 -0.75 4.58 4.22 2k4rA9 CYS 2 HB2 0.01 0.22 0.31 -0.04 2.97 3.47 2k4rA9 CYS 2 HB3 0.02 -0.04 0.04 -0.04 2.97 2.94 2k4rA9 GLY 3 H 0.03 0.27 -0.01 -0.55 8.43 8.18 2k4rA9 GLY 3 HA2 0.02 0.00 0.41 -0.51 4.01 3.93 2k4rA9 GLY 3 HA3 0.02 0.12 0.21 -0.51 4.01 3.85 2k4rA9 ALA 4 H 0.02 0.15 0.11 -0.55 8.40 8.13 2k4rA9 ALA 4 HA 0.02 0.00 0.34 -0.75 4.34 3.95 2k4rA9 ALA 4 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 2k4rA9 GLY 5 H 0.04 -0.07 -0.23 -0.55 8.43 7.62 2k4rA9 GLY 5 HA2 0.04 -0.00 0.29 -0.51 4.01 3.83 2k4rA9 GLY 5 HA3 0.05 0.23 0.72 -0.51 4.01 4.50 2k4rA9 GLU 6 H 0.05 0.01 0.12 -0.55 8.60 8.23 2k4rA9 GLU 6 HA 0.06 0.08 0.62 -0.75 4.29 4.30 2k4rA9 GLU 6 HB2 0.05 0.00 0.22 -0.04 2.09 2.33 2k4rA9 GLU 6 HB3 0.05 0.37 0.13 -0.04 1.99 2.50 2k4rA9 GLU 6 HG2 0.03 0.05 -0.05 -0.04 2.34 2.33 2k4rA9 GLU 6 HG3 0.04 -0.07 -0.26 -0.04 2.34 2.00 2k4rA9 PRO 7 HA 0.10 -0.05 0.41 -0.51 4.44 4.39 2k4rA9 PRO 7 HB2 0.00 -0.03 0.00 -0.04 2.28 2.22 2k4rA9 PRO 7 HB3 0.02 -0.04 0.18 -0.04 2.02 2.15 2k4rA9 PRO 7 HG2 0.04 0.01 0.12 -0.04 2.03 2.16 2k4rA9 PRO 7 HG3 0.06 0.26 0.21 -0.04 2.03 2.52 2k4rA9 PRO 7 HD2 0.05 0.03 0.17 -0.04 3.68 3.89 2k4rA9 PRO 7 HD3 0.06 0.05 0.29 -0.04 3.65 4.00 2k4rA9 TRP 8 H 0.19 0.11 0.21 -0.55 7.97 7.93 2k4rA9 TRP 8 HA 0.00 0.31 0.82 -0.75 4.62 4.99 2k4rA9 TRP 8 HB2 -0.01 0.04 -0.00 -0.04 3.23 3.22 2k4rA9 TRP 8 HB3 -0.02 0.05 -0.05 -0.04 3.23 3.17 2k4rA9 TRP 8 HD1 0.00 0.10 -0.02 -0.04 7.22 7.26 2k4rA9 TRP 8 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 2k4rA9 TRP 8 HE3 -0.01 -0.12 -0.28 -0.04 7.59 7.15 2k4rA9 TRP 8 HZ2 0.01 0.01 -0.02 -0.04 7.44 7.40 2k4rA9 TRP 8 HZ3 0.01 0.01 -0.16 -0.04 7.13 6.95 2k4rA9 TRP 8 HH2 0.01 0.01 -0.04 -0.04 7.19 7.12 2k4rA9 GLY 9 H -0.03 0.02 -0.08 -0.55 8.43 7.80 2k4rA9 GLY 9 HA2 -0.48 0.04 0.33 -0.51 4.01 3.40 2k4rA9 GLY 9 HA3 -0.08 0.22 0.62 -0.51 4.01 4.26 2k4rA9 ASN 10 H -0.02 0.41 0.06 -0.55 8.53 8.44 2k4rA9 ASN 10 HA 0.04 0.14 0.78 -0.75 4.76 4.97 2k4rA9 ASN 10 HB2 0.08 0.04 0.11 -0.04 2.88 3.07 2k4rA9 ASN 10 HB3 0.11 -0.01 0.25 -0.04 2.79 3.09 2k4rA9 ASN 10 HD21 0.13 0.10 0.04 -0.04 7.03 7.27 2k4rA9 ASN 10 HD22 0.08 -0.03 0.03 -0.04 7.74 7.79 2k4rA9 ALA 11 H 0.23 0.13 -0.66 -0.55 8.40 7.55 2k4rA9 ALA 11 HA 0.11 0.09 0.31 -0.75 4.34 4.09 2k4rA9 ALA 11 HB3 0.23 0.04 -0.33 -0.04 1.41 1.31 2k4rA9 THR 12 H 0.04 0.47 0.01 -0.55 8.28 8.25 2k4rA9 THR 12 HA 0.06 0.01 0.62 -0.75 4.39 4.33 2k4rA9 THR 12 HB -0.07 0.07 -0.01 -0.04 4.32 4.27 2k4rA9 THR 12 HG23 0.09 0.01 -0.22 -0.04 1.22 1.06 2k4rA9 ASN 13 H 0.07 0.11 0.15 -0.55 8.53 8.32 2k4rA9 ASN 13 HA -0.03 0.06 0.13 -0.75 4.76 4.17 2k4rA9 ASN 13 HB2 0.04 0.10 -0.04 -0.04 2.88 2.94 2k4rA9 ASN 13 HB3 0.19 0.02 0.05 -0.04 2.79 3.01 2k4rA9 ASN 13 HD21 0.01 0.12 -0.28 -0.04 7.03 6.84 2k4rA9 ASN 13 HD22 0.05 -0.32 -0.69 -0.04 7.74 6.75 2k4rA9 LEU 14 H -0.06 -0.01 -0.60 -0.55 8.37 7.15 2k4rA9 LEU 14 HA -0.09 0.15 0.49 -0.75 4.35 4.15 2k4rA9 LEU 14 HB2 -0.08 0.12 -0.07 -0.04 1.64 1.58 2k4rA9 LEU 14 HB3 -0.14 -0.11 -0.10 -0.04 1.64 1.25 2k4rA9 LEU 14 HG -0.11 0.01 -0.12 -0.04 1.64 1.38 2k4rA9 LEU 14 HD13 -0.07 0.03 -0.01 -0.04 0.93 0.84 2k4rA9 LEU 14 HD23 -0.10 -0.04 -0.25 -0.04 0.89 0.46 2k4rA9 GLY 15 H -0.18 0.63 -0.12 -0.55 8.43 8.21 2k4rA9 GLY 15 HA2 -0.33 0.02 0.08 -0.51 4.01 3.27 2k4rA9 GLY 15 HA3 -0.20 0.21 0.93 -0.51 4.01 4.44 2k4rA9 VAL 16 H -0.17 0.39 0.13 -0.55 8.24 8.04 2k4rA9 VAL 16 HA -0.10 0.28 0.95 -0.75 4.13 4.50 2k4rA9 VAL 16 HB -0.35 -0.13 0.00 -0.04 2.12 1.61 2k4rA9 VAL 16 HG13 0.02 0.02 -0.21 -0.04 0.97 0.76 2k4rA9 VAL 16 HG23 -0.27 0.01 -0.30 -0.04 0.95 0.35 2k4rA9 PRO 17 HA 0.08 0.13 0.46 -0.51 4.44 4.60 2k4rA9 PRO 17 HB2 0.04 0.09 -0.03 -0.04 2.28 2.33 2k4rA9 PRO 17 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 2k4rA9 PRO 17 HG2 0.04 0.28 0.21 -0.04 2.03 2.52 2k4rA9 PRO 17 HG3 0.02 -0.01 0.13 -0.04 2.03 2.13 2k4rA9 PRO 17 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 2k4rA9 PRO 17 HD3 -0.04 0.18 0.16 -0.04 3.65 3.91 2k4rA9 CYS 18 H 0.05 0.85 0.21 -0.55 8.50 9.06 2k4rA9 CYS 18 HA -0.05 0.11 0.56 -0.75 4.58 4.44 2k4rA9 CYS 18 HB2 -0.03 0.02 -0.01 -0.04 2.97 2.91 2k4rA9 CYS 18 HB3 -0.20 0.06 -0.11 -0.04 2.97 2.69 2k4rA9 LEU 19 H -0.17 0.86 0.42 -0.55 8.37 8.93 2k4rA9 LEU 19 HA -0.09 0.10 0.66 -0.75 4.35 4.26 2k4rA9 LEU 19 HB2 -0.07 -0.06 -0.00 -0.04 1.64 1.47 2k4rA9 LEU 19 HB3 -0.17 0.05 -0.05 -0.04 1.64 1.44 2k4rA9 LEU 19 HG -0.09 0.17 -0.12 -0.04 1.64 1.56 2k4rA9 LEU 19 HD13 0.03 -0.00 0.04 -0.04 0.93 0.95 2k4rA9 LEU 19 HD23 -0.12 0.04 -0.13 -0.04 0.89 0.63 2k4rA9 HIS 20 H 0.07 0.11 0.09 -0.55 8.41 8.14 2k4rA9 HIS 20 HA -0.16 0.18 0.46 -0.75 4.63 4.36 2k4rA9 HIS 20 HB2 -0.02 -0.05 0.07 -0.04 3.26 3.23 2k4rA9 HIS 20 HB3 0.03 0.10 -0.09 -0.04 3.20 3.20 2k4rA9 HIS 20 HD2 -0.01 -0.04 0.04 -0.04 6.97 6.91 2k4rA9 HIS 20 HE1 0.08 -0.02 0.05 -0.04 7.75 7.82 2k4rA9 TRP 21 H 0.11 0.74 0.33 -0.55 7.97 8.61 2k4rA9 TRP 21 HA -0.02 0.03 0.25 -0.75 4.62 4.12 2k4rA9 TRP 21 HB2 0.01 0.14 -0.33 -0.04 3.23 3.01 2k4rA9 TRP 21 HB3 0.23 -0.10 -0.08 -0.04 3.23 3.24 2k4rA9 TRP 21 HD1 -0.34 0.45 -0.03 -0.04 7.22 7.26 2k4rA9 TRP 21 HE1 -0.08 0.28 0.12 -0.04 10.20 10.48 2k4rA9 TRP 21 HE3 -0.28 -0.00 -0.00 -0.04 7.59 7.27 2k4rA9 TRP 21 HZ2 -0.34 0.16 0.24 -0.04 7.44 7.46 2k4rA9 TRP 21 HZ3 -1.09 -0.02 -0.04 -0.04 7.13 5.93 2k4rA9 TRP 21 HH2 -1.18 0.10 0.03 -0.04 7.19 6.11 2k4rA9 ASP 22 H 0.27 0.61 -0.04 -0.55 8.40 8.68 2k4rA9 ASP 22 HA 0.24 0.10 0.61 -0.75 4.63 4.83 2k4rA9 ASP 22 HB2 0.16 -0.24 -0.16 -0.04 2.71 2.43 2k4rA9 ASP 22 HB3 0.13 0.11 -0.17 -0.04 2.70 2.72 2k4rA9 GLU 23 H 0.12 0.32 -0.69 -0.55 8.60 7.81 2k4rA9 GLU 23 HA 0.05 0.17 0.69 -0.75 4.29 4.44 2k4rA9 GLU 23 HB2 0.07 0.04 0.05 -0.04 2.09 2.21 2k4rA9 GLU 23 HB3 0.02 -0.03 0.13 -0.04 1.99 2.06 2k4rA9 GLU 23 HG2 0.02 -0.04 -0.23 -0.04 2.34 2.05 2k4rA9 GLU 23 HG3 -0.05 -0.03 -0.03 -0.04 2.34 2.19 2k4rA9 VAL 24 H 0.09 0.14 -0.46 -0.55 8.24 7.47 2k4rA9 VAL 24 HA -0.17 0.08 0.49 -0.75 4.13 3.78 2k4rA9 VAL 24 HB 0.16 0.01 0.05 -0.04 2.12 2.30 2k4rA9 VAL 24 HG13 -0.63 0.01 -0.18 -0.04 0.97 0.13 2k4rA9 VAL 24 HG23 -0.61 -0.02 -0.05 -0.04 0.95 0.23 2k4rA9 PRO 25 HA 0.04 0.08 0.37 -0.51 4.44 4.42 2k4rA9 PRO 25 HB2 0.07 -0.00 -0.09 -0.04 2.28 2.22 2k4rA9 PRO 25 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2k4rA9 PRO 25 HG2 -0.03 0.00 -0.03 -0.04 2.03 1.93 2k4rA9 PRO 25 HG3 -0.02 0.01 0.06 -0.04 2.03 2.05 2k4rA9 PRO 25 HD2 -0.15 0.00 0.19 -0.04 3.68 3.68 2k4rA9 PRO 25 HD3 -0.05 0.30 0.25 -0.04 3.65 4.11 2k4rA9 PRO 26 HA -0.05 0.08 0.37 -0.51 4.44 4.33 2k4rA9 PRO 26 HB2 -0.40 0.01 -0.04 -0.04 2.28 1.81 2k4rA9 PRO 26 HB3 -0.10 0.02 0.10 -0.04 2.02 2.01 2k4rA9 PRO 26 HG2 0.15 -0.01 0.07 -0.04 2.03 2.20 2k4rA9 PRO 26 HG3 0.04 0.04 0.07 -0.04 2.03 2.13 2k4rA9 PRO 26 HD2 0.08 0.07 0.20 -0.04 3.68 4.00 2k4rA9 PRO 26 HD3 0.04 0.21 0.16 -0.04 3.65 4.02 2k4rA9 PHE 27 H 0.15 0.09 -0.30 -0.55 8.34 7.73 2k4rA9 PHE 27 HA 0.03 0.17 0.91 -0.75 4.62 4.98 2k4rA9 PHE 27 HB2 0.01 -0.04 0.12 -0.04 3.15 3.21 2k4rA9 PHE 27 HB3 0.01 0.03 0.01 -0.04 3.06 3.08 2k4rA9 PHE 27 HD2 0.02 0.01 -0.02 -0.04 7.28 7.25 2k4rA9 PHE 27 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.32 2k4rA9 PHE 27 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 2k4rA9 LEU 28 H 0.07 0.25 -0.04 -0.55 8.37 8.09 2k4rA9 LEU 28 HA 0.03 0.09 0.64 -0.75 4.35 4.36 2k4rA9 LEU 28 HB2 0.01 0.14 -0.07 -0.04 1.64 1.68 2k4rA9 LEU 28 HB3 0.09 0.08 0.01 -0.04 1.64 1.79 2k4rA9 LEU 28 HG 0.07 -0.13 0.06 -0.04 1.64 1.60 2k4rA9 LEU 28 HD13 -0.16 -0.02 -0.03 -0.04 0.93 0.68 2k4rA9 LEU 28 HD23 -0.07 -0.00 -0.06 -0.04 0.89 0.72 2k4rA9 GLU 29 H 0.01 0.27 0.26 -0.55 8.60 8.60 2k4rA9 GLU 29 HA 0.04 0.06 0.45 -0.75 4.29 4.09 2k4rA9 GLU 29 HB2 -0.03 0.03 0.18 -0.04 2.09 2.23 2k4rA9 GLU 29 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.96 2k4rA9 GLU 29 HG2 0.01 0.03 0.07 -0.04 2.34 2.42 2k4rA9 GLU 29 HG3 -0.00 0.05 0.17 -0.04 2.34 2.51 2k4rA9 ARG 30 H 0.04 0.12 0.09 -0.55 8.46 8.16 2k4rA9 ARG 30 HA 0.08 0.16 0.83 -0.75 4.34 4.65 2k4rA9 ARG 30 HB2 -0.03 -0.17 0.19 -0.04 1.90 1.85 2k4rA9 ARG 30 HB3 0.17 0.08 -0.11 -0.04 1.80 1.91 2k4rA9 ARG 30 HG2 -0.15 -0.02 -0.01 -0.04 1.67 1.45 2k4rA9 ARG 30 HG3 -0.53 0.01 0.07 -0.04 1.67 1.19 2k4rA9 ARG 30 HD2 -0.01 0.08 0.09 -0.04 3.22 3.35 2k4rA9 ARG 30 HD3 -0.14 -0.01 0.04 -0.04 3.22 3.08 2k4rA9 SER 31 H 0.22 0.13 0.13 -0.55 8.46 8.40 2k4rA9 SER 31 HA 0.25 0.23 0.89 -0.75 4.49 5.11 2k4rA9 SER 31 HB2 0.13 0.03 0.03 -0.04 3.95 4.10 2k4rA9 SER 31 HB3 0.16 -0.05 0.10 -0.04 3.93 4.09 2k4rA9 PRO 32 HA -0.97 0.06 0.39 -0.51 4.44 3.40 2k4rA9 PRO 32 HB2 0.25 0.07 0.02 -0.04 2.28 2.59 2k4rA9 PRO 32 HB3 0.21 -0.00 0.05 -0.04 2.02 2.24 2k4rA9 PRO 32 HG2 0.34 0.01 0.04 -0.04 2.03 2.38 2k4rA9 PRO 32 HG3 0.87 0.02 0.06 -0.04 2.03 2.94 2k4rA9 PRO 32 HD2 0.24 0.09 0.21 -0.04 3.68 4.18 2k4rA9 PRO 32 HD3 0.38 0.24 0.16 -0.04 3.65 4.38 2k4rA9 PRO 33 HA -0.14 0.12 0.37 -0.51 4.44 4.28 2k4rA9 PRO 33 HB2 -0.31 0.00 -0.02 -0.04 2.28 1.91 2k4rA9 PRO 33 HB3 -0.32 0.04 0.09 -0.04 2.02 1.79 2k4rA9 PRO 33 HG2 -1.03 0.00 0.00 -0.04 2.03 0.97 2k4rA9 PRO 33 HG3 -1.62 0.03 0.02 -0.04 2.03 0.42 2k4rA9 PRO 33 HD2 -1.81 0.07 0.16 -0.04 3.68 2.07 2k4rA9 PRO 33 HD3 -2.56 0.17 0.17 -0.04 3.65 1.38 2k4rA9 ALA 34 H -0.14 0.17 -0.24 -0.55 8.40 7.64 2k4rA9 ALA 34 HA 0.01 0.18 0.65 -0.75 4.34 4.42 2k4rA9 ALA 34 HB3 0.04 0.01 -0.12 -0.04 1.41 1.30 2k4rA9 SER 35 H 0.04 0.16 0.10 -0.55 8.46 8.21 2k4rA9 SER 35 HA -0.03 0.09 0.56 -0.75 4.49 4.35 2k4rA9 SER 35 HB2 -0.04 0.09 0.13 -0.04 3.95 4.09 2k4rA9 SER 35 HB3 -0.02 0.02 0.17 -0.04 3.93 4.06 2k4rA9 TRP 36 H -0.29 0.23 0.24 -0.55 7.97 7.61 2k4rA9 TRP 36 HA -0.06 0.21 0.80 -0.75 4.62 4.82 2k4rA9 TRP 36 HB2 -0.17 -0.01 0.13 -0.04 3.23 3.14 2k4rA9 TRP 36 HB3 0.24 0.08 -0.04 -0.04 3.23 3.48 2k4rA9 TRP 36 HD1 0.32 0.16 0.09 -0.04 7.22 7.75 2k4rA9 TRP 36 HE1 0.25 0.07 0.01 -0.04 10.20 10.49 2k4rA9 TRP 36 HE3 0.14 -0.14 -0.16 -0.04 7.59 7.39 2k4rA9 TRP 36 HZ2 -0.04 0.08 -0.06 -0.04 7.44 7.38 2k4rA9 TRP 36 HZ3 0.28 0.09 0.00 -0.04 7.13 7.46 2k4rA9 TRP 36 HH2 0.04 0.14 0.03 -0.04 7.19 7.36 2k4rA9 ALA 37 H -0.43 0.08 0.00 -0.55 8.40 7.50 2k4rA9 ALA 37 HA -0.31 0.14 0.53 -0.75 4.34 3.95 2k4rA9 ALA 37 HB3 -0.31 0.04 0.07 -0.04 1.41 1.17 2k4rA9 GLU 38 H -0.10 0.07 -0.49 -0.55 8.60 7.54 2k4rA9 GLU 38 HA -0.08 0.17 0.46 -0.75 4.29 4.08 2k4rA9 GLU 38 HB2 -0.04 0.06 -0.03 -0.04 2.09 2.03 2k4rA9 GLU 38 HB3 -0.05 0.04 0.01 -0.04 1.99 1.96 2k4rA9 GLU 38 HG2 -0.04 0.02 -0.02 -0.04 2.34 2.25 2k4rA9 GLU 38 HG3 -0.05 0.05 -0.03 -0.04 2.34 2.27 2k4rA9 LEU 39 H -0.11 0.20 -0.47 -0.55 8.37 7.45 2k4rA9 LEU 39 HA -0.25 0.07 0.55 -0.75 4.35 3.96 2k4rA9 LEU 39 HB2 -0.64 0.10 0.09 -0.04 1.64 1.15 2k4rA9 LEU 39 HB3 -0.95 0.00 0.04 -0.04 1.64 0.69 2k4rA9 LEU 39 HG -0.16 -0.11 0.16 -0.04 1.64 1.49 2k4rA9 LEU 39 HD13 -1.27 0.01 0.04 -0.04 0.93 -0.34 2k4rA9 LEU 39 HD23 -0.26 -0.02 -0.10 -0.04 0.89 0.46 2k4rA9 ARG 40 H -0.16 0.21 -0.32 -0.55 8.46 7.65 2k4rA9 ARG 40 HA -0.06 0.04 0.28 -0.75 4.34 3.84 2k4rA9 ARG 40 HB2 -0.07 0.05 -0.19 -0.04 1.90 1.65 2k4rA9 ARG 40 HB3 -0.06 0.12 -0.27 -0.04 1.80 1.54 2k4rA9 ARG 40 HG2 -0.01 -0.03 0.13 -0.04 1.67 1.72 2k4rA9 ARG 40 HG3 -0.03 -0.02 0.09 -0.04 1.67 1.67 2k4rA9 ARG 40 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 2k4rA9 ARG 40 HD3 -0.02 -0.04 0.02 -0.04 3.22 3.14 2k4rA9 GLY 41 H -0.43 0.06 -0.57 -0.55 8.43 6.95 2k4rA9 GLY 41 HA2 -0.01 0.21 0.78 -0.51 4.01 4.48 2k4rA9 GLY 41 HA3 -0.50 0.07 0.25 -0.51 4.01 3.32 2k4rA9 GLN 42 H 0.02 0.16 -0.73 -0.55 8.47 7.38 2k4rA9 GLN 42 HA 0.30 -0.07 0.03 -0.75 4.36 3.87 2k4rA9 GLN 42 HB2 0.09 0.07 0.08 -0.04 2.15 2.35 2k4rA9 GLN 42 HB3 0.13 0.01 -0.02 -0.04 2.02 2.09 2k4rA9 GLN 42 HG2 0.05 -0.05 -0.01 -0.04 2.40 2.35 2k4rA9 GLN 42 HG3 0.05 0.04 0.01 -0.04 2.39 2.45 2k4rA9 GLN 42 HE21 0.16 -0.16 -0.05 -0.04 6.97 6.88 2k4rA9 GLN 42 HE22 0.62 0.10 -0.10 -0.04 7.69 8.28 2k4rA9 PRO 43 HA 0.12 0.03 0.24 -0.51 4.44 4.32 2k4rA9 PRO 43 HB2 0.15 0.04 -0.03 -0.04 2.28 2.40 2k4rA9 PRO 43 HB3 0.10 0.00 0.09 -0.04 2.02 2.17 2k4rA9 PRO 43 HG2 0.26 0.06 -0.06 -0.04 2.03 2.25 2k4rA9 PRO 43 HG3 0.12 0.04 0.01 -0.04 2.03 2.16 2k4rA9 PRO 43 HD2 0.12 0.07 -0.25 -0.04 3.68 3.59 2k4rA9 PRO 43 HD3 0.10 0.09 0.08 -0.04 3.65 3.88 2k4rA9 HIS 44 H 0.13 0.33 -0.56 -0.55 8.41 7.77 2k4rA9 HIS 44 HA 0.40 0.18 0.91 -0.75 4.63 5.37 2k4rA9 HIS 44 HB2 0.13 -0.03 0.14 -0.04 3.26 3.46 2k4rA9 HIS 44 HB3 0.13 -0.04 -0.10 -0.04 3.20 3.14 2k4rA9 HIS 44 HD2 0.09 -0.07 -0.10 -0.04 6.97 6.84 2k4rA9 HIS 44 HE1 0.19 0.02 -0.16 -0.04 7.75 7.76 2k4rA9 ASN 45 H 0.17 0.20 0.18 -0.55 8.53 8.53 2k4rA9 ASN 45 HA -0.15 0.15 0.84 -0.75 4.76 4.85 2k4rA9 ASN 45 HB2 -0.31 0.07 -0.31 -0.04 2.88 2.29 2k4rA9 ASN 45 HB3 -0.72 -0.10 -0.48 -0.04 2.79 1.46 2k4rA9 ASN 45 HD21 -0.20 0.66 0.04 -0.04 7.03 7.49 2k4rA9 ASN 45 HD22 -0.10 -0.09 0.03 -0.04 7.74 7.55 2k4rA9 PHE 46 H 0.23 0.23 0.09 -0.55 8.34 8.34 2k4rA9 PHE 46 HA 0.12 0.06 0.33 -0.75 4.62 4.39 2k4rA9 PHE 46 HB2 0.29 0.28 0.13 -0.04 3.15 3.82 2k4rA9 PHE 46 HB3 0.39 -0.00 -0.15 -0.04 3.06 3.26 2k4rA9 PHE 46 HD2 0.08 0.10 -0.06 -0.04 7.28 7.37 2k4rA9 PHE 46 HE2 -0.00 -0.03 -0.00 -0.04 7.38 7.31 2k4rA9 PHE 46 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 2k4rA9 CYS 47 H -0.66 0.43 0.19 -0.55 8.50 7.91 2k4rA9 CYS 47 HA 0.03 0.01 0.24 -0.75 4.58 4.10 2k4rA9 CYS 47 HB2 -0.49 0.02 0.08 -0.04 2.97 2.55 2k4rA9 CYS 47 HB3 -0.08 -0.06 -0.08 -0.04 2.97 2.71 2k4rA9 ARG 48 H -0.11 0.54 0.33 -0.55 8.46 8.67 2k4rA9 ARG 48 HA -0.09 0.16 0.86 -0.75 4.34 4.51 2k4rA9 ARG 48 HB2 -0.94 0.02 0.23 -0.04 1.90 1.16 2k4rA9 ARG 48 HB3 -0.58 -0.05 0.07 -0.04 1.80 1.20 2k4rA9 ARG 48 HG2 -0.00 0.28 -0.48 -0.04 1.67 1.43 2k4rA9 ARG 48 HG3 -1.81 -0.12 -0.02 -0.04 1.67 -0.32 2k4rA9 ARG 48 HD2 -0.29 -0.05 -0.09 -0.04 3.22 2.75 2k4rA9 ARG 48 HD3 -0.43 0.05 0.03 -0.04 3.22 2.83 2k4rA9 SER 49 H -0.06 0.25 -0.02 -0.55 8.46 8.08 2k4rA9 SER 49 HA 0.04 0.09 0.38 -0.75 4.49 4.24 2k4rA9 SER 49 HB2 0.17 -0.05 -0.27 -0.04 3.95 3.75 2k4rA9 SER 49 HB3 0.10 0.04 -0.19 -0.04 3.93 3.83 2k4rA9 PRO 50 HA 0.02 0.17 0.71 -0.51 4.44 4.82 2k4rA9 PRO 50 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 2k4rA9 PRO 50 HB3 -0.01 0.08 0.07 -0.04 2.02 2.13 2k4rA9 PRO 50 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.98 2k4rA9 PRO 50 HG3 -0.05 0.12 -0.03 -0.04 2.03 2.03 2k4rA9 PRO 50 HD2 0.07 0.02 0.11 -0.04 3.68 3.84 2k4rA9 PRO 50 HD3 -0.08 0.12 -0.03 -0.04 3.65 3.62 2k4rA9 ASP 51 H 0.09 0.15 -0.03 -0.55 8.40 8.06 2k4rA9 ASP 51 HA 0.06 0.21 0.60 -0.75 4.63 4.74 2k4rA9 ASP 51 HB2 0.04 -0.02 0.10 -0.04 2.71 2.78 2k4rA9 ASP 51 HB3 0.03 0.15 -0.32 -0.04 2.70 2.51 2k4rA9 GLY 52 H 0.05 0.23 0.04 -0.55 8.43 8.19 2k4rA9 GLY 52 HA2 0.03 0.08 0.38 -0.51 4.01 3.99 2k4rA9 GLY 52 HA3 0.06 0.12 0.40 -0.51 4.01 4.07 2k4rA9 ALA 53 H 0.11 0.49 0.12 -0.55 8.40 8.58 2k4rA9 ALA 53 HA 0.05 0.20 0.60 -0.75 4.34 4.43 2k4rA9 ALA 53 HB3 0.09 0.03 0.01 -0.04 1.41 1.50 2k4rA9 GLY 54 H 0.10 0.15 -0.19 -0.55 8.43 7.95 2k4rA9 GLY 54 HA2 0.08 0.08 0.14 -0.51 4.01 3.80 2k4rA9 GLY 54 HA3 0.06 0.11 0.44 -0.51 4.01 4.11 2k4rA9 ARG 55 H 0.17 -0.03 -0.44 -0.55 8.46 7.61 2k4rA9 ARG 55 HA 0.13 0.26 0.87 -0.75 4.34 4.85 2k4rA9 ARG 55 HB2 0.07 0.08 -0.15 -0.04 1.90 1.86 2k4rA9 ARG 55 HB3 0.18 -0.09 -0.03 -0.04 1.80 1.82 2k4rA9 ARG 55 HG2 0.37 -0.02 -0.27 -0.04 1.67 1.71 2k4rA9 ARG 55 HG3 0.15 0.11 -0.09 -0.04 1.67 1.80 2k4rA9 ARG 55 HD2 -0.01 -0.14 -0.11 -0.04 3.22 2.91 2k4rA9 ARG 55 HD3 -0.01 0.05 -0.06 -0.04 3.22 3.16 2k4rA9 PRO 56 HA 0.15 0.10 0.09 -0.51 4.44 4.27 2k4rA9 PRO 56 HB2 0.09 -0.06 0.02 -0.04 2.28 2.28 2k4rA9 PRO 56 HB3 0.04 0.01 -0.11 -0.04 2.02 1.91 2k4rA9 PRO 56 HG2 0.07 0.05 0.09 -0.04 2.03 2.20 2k4rA9 PRO 56 HG3 0.08 0.09 0.01 -0.04 2.03 2.17 2k4rA9 PRO 56 HD2 0.13 0.15 0.17 -0.04 3.68 4.09 2k4rA9 PRO 56 HD3 0.11 0.30 0.24 -0.04 3.65 4.26 2k4rA9 TRP 57 H -0.05 0.57 0.30 -0.55 7.97 8.25 2k4rA9 TRP 57 HA 0.08 -0.03 0.74 -0.75 4.62 4.65 2k4rA9 TRP 57 HB2 0.01 0.05 -0.07 -0.04 3.23 3.17 2k4rA9 TRP 57 HB3 -0.05 0.01 -0.12 -0.04 3.23 3.02 2k4rA9 TRP 57 HD1 0.01 0.18 0.07 -0.04 7.22 7.45 2k4rA9 TRP 57 HE1 -0.11 -0.08 0.00 -0.04 10.20 9.98 2k4rA9 TRP 57 HE3 -0.29 0.04 -0.23 -0.04 7.59 7.07 2k4rA9 TRP 57 HZ2 -0.16 -0.03 -0.12 -0.04 7.44 7.09 2k4rA9 TRP 57 HZ3 -1.41 0.01 -0.13 -0.04 7.13 5.56 2k4rA9 TRP 57 HH2 -0.28 0.01 -0.05 -0.04 7.19 6.84 2k4rA9 CYS 58 H 0.22 0.48 0.28 -0.55 8.50 8.92 2k4rA9 CYS 58 HA -0.14 0.23 0.67 -0.75 4.58 4.59 2k4rA9 CYS 58 HB2 -0.49 0.07 0.05 -0.04 2.97 2.56 2k4rA9 CYS 58 HB3 -0.02 -0.03 -0.25 -0.04 2.97 2.63 2k4rA9 PHE 59 H -0.97 0.23 0.12 -0.55 8.34 7.17 2k4rA9 PHE 59 HA -0.06 0.13 1.21 -0.75 4.62 5.13 2k4rA9 PHE 59 HB2 -0.70 -0.00 0.08 -0.04 3.15 2.49 2k4rA9 PHE 59 HB3 -0.31 0.10 -0.06 -0.04 3.06 2.75 2k4rA9 PHE 59 HD2 -0.53 0.05 -0.28 -0.04 7.28 6.47 2k4rA9 PHE 59 HE2 -1.01 0.00 -0.11 -0.04 7.38 6.21 2k4rA9 PHE 59 HZ -0.78 -0.02 -0.05 -0.04 7.32 6.43 2k4rA9 TYR 60 H -0.16 0.35 0.11 -0.55 8.29 8.04 2k4rA9 TYR 60 HA -0.05 0.28 0.96 -0.75 4.56 4.99 2k4rA9 TYR 60 HB2 -0.03 0.10 -0.23 -0.04 3.06 2.86 2k4rA9 TYR 60 HB3 -0.02 -0.10 -0.20 -0.04 2.98 2.62 2k4rA9 TYR 60 HD2 -0.02 0.02 -0.37 -0.04 7.15 6.73 2k4rA9 TYR 60 HE2 -0.12 0.11 -0.27 -0.04 6.85 6.53 2k4rA9 ARG 61 H 0.07 0.54 0.20 -0.55 8.46 8.72 2k4rA9 ARG 61 HA -0.01 0.23 1.10 -0.75 4.34 4.91 2k4rA9 ARG 61 HB2 -0.03 -0.02 -0.02 -0.04 1.90 1.79 2k4rA9 ARG 61 HB3 0.01 -0.02 0.04 -0.04 1.80 1.78 2k4rA9 ARG 61 HG2 0.01 -0.08 -0.28 -0.04 1.67 1.28 2k4rA9 ARG 61 HG3 -0.01 0.17 0.13 -0.04 1.67 1.92 2k4rA9 ARG 61 HD2 -0.02 0.02 -0.02 -0.04 3.22 3.16 2k4rA9 ARG 61 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.09 2k4rA9 ASN 62 H 0.04 0.85 0.36 -0.55 8.53 9.23 2k4rA9 ASN 62 HA 0.04 0.24 1.03 -0.75 4.76 5.32 2k4rA9 ASN 62 HB2 0.05 -0.06 0.20 -0.04 2.88 3.03 2k4rA9 ASN 62 HB3 0.03 -0.08 0.04 -0.04 2.79 2.74 2k4rA9 ASN 62 HD21 -0.01 0.05 -0.08 -0.04 7.03 6.95 2k4rA9 ASN 62 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2k4rA9 ALA 63 H 0.02 0.29 0.17 -0.55 8.40 8.33 2k4rA9 ALA 63 HA 0.01 0.15 0.48 -0.75 4.34 4.22 2k4rA9 ALA 63 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 2k4rA9 GLN 64 H 0.01 -0.15 -1.14 -0.55 8.47 6.64 2k4rA9 GLN 64 HA 0.00 0.21 0.67 -0.75 4.36 4.49 2k4rA9 GLN 64 HB2 0.01 -0.06 -0.05 -0.04 2.15 2.01 2k4rA9 GLN 64 HB3 0.00 0.06 0.04 -0.04 2.02 2.07 2k4rA9 GLN 64 HG2 -0.01 0.04 -0.03 -0.04 2.40 2.36 2k4rA9 GLN 64 HG3 -0.00 0.07 -0.04 -0.04 2.39 2.37 2k4rA9 GLN 64 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 2k4rA9 GLN 64 HE22 -0.00 0.16 -0.38 -0.04 7.69 7.43 2k4rA9 GLY 65 H 0.01 0.33 -0.07 -0.55 8.43 8.15 2k4rA9 GLY 65 HA2 0.00 0.04 0.24 -0.51 4.01 3.79 2k4rA9 GLY 65 HA3 0.00 0.21 0.89 -0.51 4.01 4.60 2k4rA9 LYS 66 H 0.01 0.19 0.29 -0.55 8.42 8.36 2k4rA9 LYS 66 HA -0.01 0.25 1.02 -0.75 4.32 4.83 2k4rA9 LYS 66 HB2 0.07 -0.11 0.05 -0.04 1.87 1.85 2k4rA9 LYS 66 HB3 0.02 0.02 0.01 -0.04 1.79 1.79 2k4rA9 LYS 66 HG2 0.01 0.18 -0.35 -0.04 1.46 1.27 2k4rA9 LYS 66 HG3 0.03 -0.08 -0.22 -0.04 1.46 1.15 2k4rA9 LYS 66 HD2 0.03 0.02 -0.10 -0.04 1.69 1.61 2k4rA9 LYS 66 HD3 0.10 -0.03 -0.08 -0.04 1.68 1.63 2k4rA9 LYS 66 HE2 0.01 0.06 -0.06 -0.04 2.99 2.96 2k4rA9 LYS 66 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 2k4rA9 VAL 67 H -0.06 0.20 0.10 -0.55 8.24 7.93 2k4rA9 VAL 67 HA -0.12 0.22 0.77 -0.75 4.13 4.25 2k4rA9 VAL 67 HB -0.06 -0.05 0.24 -0.04 2.12 2.21 2k4rA9 VAL 67 HG13 -0.12 0.02 -0.05 -0.04 0.97 0.77 2k4rA9 VAL 67 HG23 -0.03 0.00 -0.19 -0.04 0.95 0.69 2k4rA9 ASP 68 H -0.47 0.73 0.23 -0.55 8.40 8.34 2k4rA9 ASP 68 HA -0.09 0.12 0.91 -0.75 4.63 4.82 2k4rA9 ASP 68 HB2 -1.04 0.01 0.00 -0.04 2.71 1.64 2k4rA9 ASP 68 HB3 -0.54 0.03 0.18 -0.04 2.70 2.33 2k4rA9 TRP 69 H -0.35 0.20 0.18 -0.55 7.97 7.45 2k4rA9 TRP 69 HA -0.13 0.15 1.18 -0.75 4.62 5.06 2k4rA9 TRP 69 HB2 -0.06 0.05 -0.04 -0.04 3.23 3.13 2k4rA9 TRP 69 HB3 -0.40 0.02 -0.11 -0.04 3.23 2.70 2k4rA9 TRP 69 HD1 0.14 0.04 -0.33 -0.04 7.22 7.03 2k4rA9 TRP 69 HE1 -0.06 0.45 -0.26 -0.04 10.20 10.28 2k4rA9 TRP 69 HE3 -0.46 0.01 -0.40 -0.04 7.59 6.70 2k4rA9 TRP 69 HZ2 -0.18 0.07 0.01 -0.04 7.44 7.29 2k4rA9 TRP 69 HZ3 -1.54 -0.03 -0.11 -0.04 7.13 5.40 2k4rA9 TRP 69 HH2 -0.27 0.01 -0.02 -0.04 7.19 6.86 2k4rA9 GLY 70 H 0.39 0.82 0.36 -0.55 8.43 9.46 2k4rA9 GLY 70 HA2 -0.03 0.15 0.84 -0.51 4.01 4.46 2k4rA9 GLY 70 HA3 0.25 -0.00 0.19 -0.51 4.01 3.94 2k4rA9 TYR 71 H 0.20 0.13 0.08 -0.55 8.29 8.15 2k4rA9 TYR 71 HA 0.34 0.20 0.63 -0.75 4.56 4.99 2k4rA9 TYR 71 HB2 0.08 -0.11 0.10 -0.04 3.06 3.09 2k4rA9 TYR 71 HB3 0.13 0.06 -0.08 -0.04 2.98 3.05 2k4rA9 TYR 71 HD2 0.12 0.05 -0.06 -0.04 7.15 7.22 2k4rA9 TYR 71 HE2 0.06 0.02 -0.03 -0.04 6.85 6.86 2k4rA9 CYS 72 H 0.30 0.77 0.26 -0.55 8.50 9.28 2k4rA9 CYS 72 HA 0.12 -0.07 0.73 -0.75 4.58 4.61 2k4rA9 CYS 72 HB2 0.11 0.09 0.11 -0.04 2.97 3.24 2k4rA9 CYS 72 HB3 0.06 -0.14 0.20 -0.04 2.97 3.05 2k4rA9 ASP 73 H 0.14 0.47 -0.56 -0.55 8.40 7.91 2k4rA9 ASP 73 HA 0.08 0.22 0.66 -0.75 4.63 4.84 2k4rA9 ASP 73 HB2 0.07 0.07 -0.08 -0.04 2.71 2.72 2k4rA9 ASP 73 HB3 0.07 -0.10 0.13 -0.04 2.70 2.76 2k4rA9 CYS 74 H 0.03 -0.12 0.14 -0.55 8.50 8.01 2k4rA9 CYS 74 HA 0.02 0.07 0.18 -0.75 4.58 4.09 2k4rA9 CYS 74 HB2 0.03 0.36 0.39 -0.04 2.97 3.71 2k4rA9 CYS 74 HB3 0.01 -0.04 -0.08 -0.04 2.97 2.83 2k4rA9 GLY 75 H -0.00 0.09 0.11 -0.55 8.43 8.08 2k4rA9 GLY 75 HA2 -0.02 0.28 0.81 -0.51 4.01 4.57 2k4rA9 GLY 75 HA3 -0.02 0.06 0.34 -0.51 4.01 3.88 2k4rA9 GLN 76 H 0.01 -0.14 -0.15 -0.55 8.47 7.64 2k4rA9 GLN 76 HA -0.00 0.28 0.93 -0.75 4.36 4.80 2k4rA9 GLN 76 HB2 0.12 -0.09 0.09 -0.04 2.15 2.22 2k4rA9 GLN 76 HB3 0.16 0.02 0.08 -0.04 2.02 2.24 2k4rA9 GLN 76 HG2 -0.04 -0.15 -0.19 -0.04 2.40 1.98 2k4rA9 GLN 76 HG3 -0.18 0.03 -0.03 -0.04 2.39 2.17 2k4rA9 GLN 76 HE21 -0.05 0.04 -0.02 -0.04 6.97 6.90 2k4rA9 GLN 76 HE22 -0.07 -0.05 -0.11 -0.04 7.69 7.42 2k4rA9 GLY 77 H -0.03 0.34 0.05 -0.55 8.43 8.25 2k4rA9 GLY 77 HA2 -0.13 0.00 0.13 -0.51 4.01 3.50 2k4rA9 GLY 77 HA3 -0.14 0.19 0.39 -0.51 4.01 3.94