============================================================================= 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 -7.404 5.359 2.470 -99.200 -91.000 TRP6 8 1.020 -6.870 4.392 4.557 -99.200 -91.000 HIS 20 0.900 5.157 -1.999 10.471 -99.200 -91.000 TRP 21 1.040 7.824 1.180 3.562 -99.200 -91.000 TRP6 21 1.020 7.557 0.728 1.268 -99.200 -91.000 PHE 27 1.000 13.497 -17.144 0.682 -99.200 -91.000 TRP 36 1.040 12.072 -2.537 -1.759 -99.200 -91.000 TRP6 36 1.020 12.271 -2.801 0.571 -99.200 -91.000 HIS 44 0.900 7.101 4.985 7.835 -99.200 -91.000 PHE 46 1.000 2.112 7.535 4.597 -99.200 -91.000 TRP 57 1.040 6.397 2.254 -5.269 -99.200 -91.000 TRP6 57 1.020 7.585 0.313 -4.631 -99.200 -91.000 PHE 59 1.000 7.607 -4.029 -1.372 -99.200 -91.000 TYR 60 0.840 -0.532 -5.812 -2.453 -99.200 -91.000 TRP 69 1.040 5.692 -4.167 -6.763 -99.200 -91.000 TRP6 69 1.020 4.975 -2.425 -8.182 -99.200 -91.000 TYR 71 0.840 2.377 1.571 -9.502 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4rA28 ARG 1 HA 0.01 -0.04 0.20 -0.75 4.34 3.75 2k4rA28 ARG 1 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 2k4rA28 ARG 1 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 2k4rA28 ARG 1 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.62 2k4rA28 ARG 1 HG3 0.01 0.01 -0.12 -0.04 1.67 1.53 2k4rA28 ARG 1 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 2k4rA28 ARG 1 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 2k4rA28 CYS 2 H 0.01 0.14 0.12 -0.55 8.50 8.22 2k4rA28 CYS 2 HA 0.02 0.24 0.88 -0.75 4.58 4.97 2k4rA28 CYS 2 HB2 0.01 -0.03 0.01 -0.04 2.97 2.91 2k4rA28 CYS 2 HB3 0.02 -0.11 0.04 -0.04 2.97 2.88 2k4rA28 GLY 3 H 0.02 0.19 -0.03 -0.55 8.43 8.06 2k4rA28 GLY 3 HA2 0.01 0.20 0.81 -0.51 4.01 4.53 2k4rA28 GLY 3 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 2k4rA28 ALA 4 H 0.01 -0.03 -0.30 -0.55 8.40 7.54 2k4rA28 ALA 4 HA -0.00 -0.15 0.32 -0.75 4.34 3.76 2k4rA28 ALA 4 HB3 -0.00 0.07 0.07 -0.04 1.41 1.51 2k4rA28 GLY 5 H 0.02 -0.10 0.05 -0.55 8.43 7.85 2k4rA28 GLY 5 HA2 0.08 -0.06 0.42 -0.51 4.01 3.94 2k4rA28 GLY 5 HA3 0.07 0.20 0.63 -0.51 4.01 4.39 2k4rA28 GLU 6 H 0.07 0.02 0.23 -0.55 8.60 8.37 2k4rA28 GLU 6 HA 0.06 0.20 0.82 -0.75 4.29 4.62 2k4rA28 GLU 6 HB2 0.08 0.20 0.26 -0.04 2.09 2.59 2k4rA28 GLU 6 HB3 0.08 0.00 0.02 -0.04 1.99 2.05 2k4rA28 GLU 6 HG2 0.04 -0.20 -0.08 -0.04 2.34 2.06 2k4rA28 GLU 6 HG3 0.05 0.05 0.03 -0.04 2.34 2.43 2k4rA28 PRO 7 HA 0.08 -0.07 0.54 -0.51 4.44 4.48 2k4rA28 PRO 7 HB2 0.01 -0.02 0.04 -0.04 2.28 2.27 2k4rA28 PRO 7 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 2k4rA28 PRO 7 HG2 0.05 -0.00 0.15 -0.04 2.03 2.20 2k4rA28 PRO 7 HG3 0.07 0.06 0.10 -0.04 2.03 2.21 2k4rA28 PRO 7 HD2 0.06 0.04 0.26 -0.04 3.68 3.99 2k4rA28 PRO 7 HD3 0.07 0.51 0.17 -0.04 3.65 4.37 2k4rA28 TRP 8 H 0.21 0.10 0.35 -0.55 7.97 8.08 2k4rA28 TRP 8 HA -0.01 0.20 0.66 -0.75 4.62 4.72 2k4rA28 TRP 8 HB2 -0.02 -0.04 0.19 -0.04 3.23 3.33 2k4rA28 TRP 8 HB3 -0.04 0.23 0.19 -0.04 3.23 3.56 2k4rA28 TRP 8 HD1 -0.00 0.02 0.02 -0.04 7.22 7.21 2k4rA28 TRP 8 HE1 -0.00 0.01 -0.02 -0.04 10.20 10.15 2k4rA28 TRP 8 HE3 -0.03 -0.27 -0.35 -0.04 7.59 6.90 2k4rA28 TRP 8 HZ2 0.00 0.02 -0.04 -0.04 7.44 7.38 2k4rA28 TRP 8 HZ3 0.01 -0.04 -0.17 -0.04 7.13 6.89 2k4rA28 TRP 8 HH2 0.01 0.02 -0.07 -0.04 7.19 7.11 2k4rA28 GLY 9 H 0.06 0.05 -0.01 -0.55 8.43 7.98 2k4rA28 GLY 9 HA2 -0.59 0.09 0.31 -0.51 4.01 3.30 2k4rA28 GLY 9 HA3 -0.02 0.25 0.91 -0.51 4.01 4.63 2k4rA28 ASN 10 H 0.45 0.29 -0.05 -0.55 8.53 8.68 2k4rA28 ASN 10 HA 0.06 0.18 0.86 -0.75 4.76 5.11 2k4rA28 ASN 10 HB2 0.28 0.03 0.07 -0.04 2.88 3.22 2k4rA28 ASN 10 HB3 0.11 -0.00 0.23 -0.04 2.79 3.08 2k4rA28 ASN 10 HD21 0.05 -0.04 -0.14 -0.04 7.03 6.85 2k4rA28 ASN 10 HD22 0.23 0.60 -0.28 -0.04 7.74 8.25 2k4rA28 ALA 11 H 0.32 0.13 -0.35 -0.55 8.40 7.95 2k4rA28 ALA 11 HA -0.09 0.51 0.26 -0.75 4.34 4.25 2k4rA28 ALA 11 HB3 -0.68 -0.00 -0.26 -0.04 1.41 0.42 2k4rA28 THR 12 H -0.11 0.59 0.09 -0.55 8.28 8.30 2k4rA28 THR 12 HA 0.04 0.09 0.65 -0.75 4.39 4.41 2k4rA28 THR 12 HB -0.02 0.10 0.05 -0.04 4.32 4.41 2k4rA28 THR 12 HG23 0.06 0.00 -0.30 -0.04 1.22 0.94 2k4rA28 ASN 13 H 0.10 0.35 0.21 -0.55 8.53 8.65 2k4rA28 ASN 13 HA 0.17 0.11 0.33 -0.75 4.76 4.62 2k4rA28 ASN 13 HB2 0.04 0.05 -0.02 -0.04 2.88 2.92 2k4rA28 ASN 13 HB3 0.10 0.37 0.03 -0.04 2.79 3.25 2k4rA28 ASN 13 HD21 0.08 0.23 -0.35 -0.04 7.03 6.96 2k4rA28 ASN 13 HD22 0.05 -0.14 -0.22 -0.04 7.74 7.39 2k4rA28 LEU 14 H -0.09 0.14 0.32 -0.55 8.37 8.20 2k4rA28 LEU 14 HA -0.11 0.07 0.32 -0.75 4.35 3.89 2k4rA28 LEU 14 HB2 -0.08 -0.08 0.11 -0.04 1.64 1.55 2k4rA28 LEU 14 HB3 -0.13 -0.01 0.02 -0.04 1.64 1.48 2k4rA28 LEU 14 HG -0.11 0.04 -0.05 -0.04 1.64 1.48 2k4rA28 LEU 14 HD13 -0.05 0.01 0.02 -0.04 0.93 0.86 2k4rA28 LEU 14 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 2k4rA28 GLY 15 H -0.27 0.24 -0.53 -0.55 8.43 7.33 2k4rA28 GLY 15 HA2 -0.62 -0.02 -0.05 -0.51 4.01 2.80 2k4rA28 GLY 15 HA3 -0.35 0.28 0.93 -0.51 4.01 4.36 2k4rA28 VAL 16 H -0.27 -0.04 -0.07 -0.55 8.24 7.30 2k4rA28 VAL 16 HA -0.19 0.31 0.84 -0.75 4.13 4.33 2k4rA28 VAL 16 HB -0.29 -0.14 0.07 -0.04 2.12 1.73 2k4rA28 VAL 16 HG13 -0.45 0.02 -0.19 -0.04 0.97 0.32 2k4rA28 VAL 16 HG23 -0.28 0.01 -0.22 -0.04 0.95 0.43 2k4rA28 PRO 17 HA -0.07 0.30 0.37 -0.51 4.44 4.53 2k4rA28 PRO 17 HB2 -0.04 0.09 -0.02 -0.04 2.28 2.28 2k4rA28 PRO 17 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 2k4rA28 PRO 17 HG2 -0.02 0.19 0.11 -0.04 2.03 2.27 2k4rA28 PRO 17 HG3 -0.05 0.00 0.12 -0.04 2.03 2.06 2k4rA28 PRO 17 HD2 -0.09 0.03 0.12 -0.04 3.68 3.70 2k4rA28 PRO 17 HD3 -0.12 0.20 0.10 -0.04 3.65 3.79 2k4rA28 CYS 18 H -0.03 0.60 0.16 -0.55 8.50 8.69 2k4rA28 CYS 18 HA -0.08 0.11 0.55 -0.75 4.58 4.39 2k4rA28 CYS 18 HB2 -0.05 -0.03 0.05 -0.04 2.97 2.90 2k4rA28 CYS 18 HB3 -0.21 0.07 -0.06 -0.04 2.97 2.74 2k4rA28 LEU 19 H -0.22 0.84 0.43 -0.55 8.37 8.88 2k4rA28 LEU 19 HA -0.19 0.09 0.65 -0.75 4.35 4.14 2k4rA28 LEU 19 HB2 -0.12 -0.04 -0.02 -0.04 1.64 1.41 2k4rA28 LEU 19 HB3 -0.23 0.07 -0.09 -0.04 1.64 1.35 2k4rA28 LEU 19 HG -0.14 0.19 -0.13 -0.04 1.64 1.51 2k4rA28 LEU 19 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.91 2k4rA28 LEU 19 HD23 -0.15 0.04 -0.19 -0.04 0.89 0.55 2k4rA28 HIS 20 H -0.07 0.11 0.10 -0.55 8.41 8.00 2k4rA28 HIS 20 HA -0.15 0.22 0.51 -0.75 4.63 4.45 2k4rA28 HIS 20 HB2 -0.02 -0.07 0.08 -0.04 3.26 3.21 2k4rA28 HIS 20 HB3 0.03 0.12 -0.06 -0.04 3.20 3.25 2k4rA28 HIS 20 HD2 0.11 -0.16 -0.20 -0.04 6.97 6.68 2k4rA28 HIS 20 HE1 0.03 -0.01 0.01 -0.04 7.75 7.74 2k4rA28 TRP 21 H 0.15 0.76 0.32 -0.55 7.97 8.65 2k4rA28 TRP 21 HA -0.13 0.03 0.24 -0.75 4.62 4.01 2k4rA28 TRP 21 HB2 0.02 0.11 -0.45 -0.04 3.23 2.86 2k4rA28 TRP 21 HB3 0.18 -0.09 -0.06 -0.04 3.23 3.22 2k4rA28 TRP 21 HD1 -0.33 0.51 0.03 -0.04 7.22 7.39 2k4rA28 TRP 21 HE1 -0.08 0.27 0.13 -0.04 10.20 10.48 2k4rA28 TRP 21 HE3 -0.48 -0.01 0.00 -0.04 7.59 7.06 2k4rA28 TRP 21 HZ2 -0.26 0.16 0.28 -0.04 7.44 7.58 2k4rA28 TRP 21 HZ3 -0.82 -0.03 -0.04 -0.04 7.13 6.20 2k4rA28 TRP 21 HH2 -1.01 0.11 0.04 -0.04 7.19 6.29 2k4rA28 ASP 22 H 0.24 0.37 -0.20 -0.55 8.40 8.27 2k4rA28 ASP 22 HA 0.23 0.10 0.62 -0.75 4.63 4.83 2k4rA28 ASP 22 HB2 0.14 -0.11 -0.06 -0.04 2.71 2.64 2k4rA28 ASP 22 HB3 0.09 0.06 -0.04 -0.04 2.70 2.77 2k4rA28 GLU 23 H 0.09 0.39 -0.51 -0.55 8.60 8.02 2k4rA28 GLU 23 HA 0.04 0.15 0.52 -0.75 4.29 4.26 2k4rA28 GLU 23 HB2 0.04 0.04 0.05 -0.04 2.09 2.18 2k4rA28 GLU 23 HB3 0.03 -0.02 0.13 -0.04 1.99 2.08 2k4rA28 GLU 23 HG2 0.02 0.04 -0.14 -0.04 2.34 2.22 2k4rA28 GLU 23 HG3 0.08 -0.06 -0.09 -0.04 2.34 2.24 2k4rA28 VAL 24 H 0.05 0.13 -0.61 -0.55 8.24 7.26 2k4rA28 VAL 24 HA -0.19 0.08 0.52 -0.75 4.13 3.79 2k4rA28 VAL 24 HB 0.13 0.02 0.04 -0.04 2.12 2.27 2k4rA28 VAL 24 HG13 -0.45 0.01 -0.17 -0.04 0.97 0.32 2k4rA28 VAL 24 HG23 -0.76 -0.02 -0.07 -0.04 0.95 0.06 2k4rA28 PRO 25 HA 0.02 0.08 0.30 -0.51 4.44 4.34 2k4rA28 PRO 25 HB2 0.09 -0.08 -0.03 -0.04 2.28 2.23 2k4rA28 PRO 25 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2k4rA28 PRO 25 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.99 2k4rA28 PRO 25 HG3 -0.00 0.01 0.08 -0.04 2.03 2.08 2k4rA28 PRO 25 HD2 -0.14 -0.01 0.20 -0.04 3.68 3.68 2k4rA28 PRO 25 HD3 -0.05 0.35 0.30 -0.04 3.65 4.20 2k4rA28 PRO 26 HA -0.10 0.09 0.38 -0.51 4.44 4.30 2k4rA28 PRO 26 HB2 -0.56 0.01 -0.03 -0.04 2.28 1.67 2k4rA28 PRO 26 HB3 -0.17 0.02 0.11 -0.04 2.02 1.94 2k4rA28 PRO 26 HG2 -0.16 0.00 0.05 -0.04 2.03 1.89 2k4rA28 PRO 26 HG3 -0.08 0.04 0.07 -0.04 2.03 2.01 2k4rA28 PRO 26 HD2 0.04 0.08 0.20 -0.04 3.68 3.96 2k4rA28 PRO 26 HD3 -0.01 0.19 0.15 -0.04 3.65 3.95 2k4rA28 PHE 27 H 0.05 0.07 -0.41 -0.55 8.34 7.49 2k4rA28 PHE 27 HA 0.02 0.17 0.89 -0.75 4.62 4.95 2k4rA28 PHE 27 HB2 0.01 -0.03 0.13 -0.04 3.15 3.21 2k4rA28 PHE 27 HB3 0.01 0.03 0.01 -0.04 3.06 3.07 2k4rA28 PHE 27 HD2 0.01 0.02 -0.01 -0.04 7.28 7.26 2k4rA28 PHE 27 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 2k4rA28 PHE 27 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 2k4rA28 LEU 28 H 0.09 0.23 -0.04 -0.55 8.37 8.10 2k4rA28 LEU 28 HA 0.03 0.12 0.74 -0.75 4.35 4.48 2k4rA28 LEU 28 HB2 0.03 0.12 -0.04 -0.04 1.64 1.71 2k4rA28 LEU 28 HB3 0.10 0.04 0.06 -0.04 1.64 1.80 2k4rA28 LEU 28 HG 0.12 -0.08 0.07 -0.04 1.64 1.71 2k4rA28 LEU 28 HD13 -0.16 -0.02 0.02 -0.04 0.93 0.73 2k4rA28 LEU 28 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.86 2k4rA28 GLU 29 H 0.03 0.28 0.27 -0.55 8.60 8.64 2k4rA28 GLU 29 HA 0.05 0.07 0.40 -0.75 4.29 4.06 2k4rA28 GLU 29 HB2 -0.00 0.11 0.16 -0.04 2.09 2.32 2k4rA28 GLU 29 HB3 0.01 -0.04 0.00 -0.04 1.99 1.93 2k4rA28 GLU 29 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 2k4rA28 GLU 29 HG3 0.02 0.06 0.12 -0.04 2.34 2.50 2k4rA28 ARG 30 H 0.10 0.10 0.06 -0.55 8.46 8.16 2k4rA28 ARG 30 HA 0.11 0.20 0.93 -0.75 4.34 4.82 2k4rA28 ARG 30 HB2 0.08 -0.15 0.14 -0.04 1.90 1.93 2k4rA28 ARG 30 HB3 0.34 0.09 -0.10 -0.04 1.80 2.08 2k4rA28 ARG 30 HG2 -0.04 -0.00 -0.04 -0.04 1.67 1.55 2k4rA28 ARG 30 HG3 -0.21 -0.00 0.05 -0.04 1.67 1.46 2k4rA28 ARG 30 HD2 0.06 0.10 0.18 -0.04 3.22 3.52 2k4rA28 ARG 30 HD3 -0.01 -0.01 0.06 -0.04 3.22 3.22 2k4rA28 SER 31 H 0.20 0.12 0.11 -0.55 8.46 8.35 2k4rA28 SER 31 HA 0.20 0.22 0.83 -0.75 4.49 4.99 2k4rA28 SER 31 HB2 0.12 0.01 0.04 -0.04 3.95 4.08 2k4rA28 SER 31 HB3 0.14 -0.06 0.11 -0.04 3.93 4.08 2k4rA28 PRO 32 HA -0.84 0.08 0.53 -0.51 4.44 3.70 2k4rA28 PRO 32 HB2 0.35 0.06 0.03 -0.04 2.28 2.67 2k4rA28 PRO 32 HB3 0.40 -0.01 0.06 -0.04 2.02 2.43 2k4rA28 PRO 32 HG2 0.34 0.03 0.08 -0.04 2.03 2.43 2k4rA28 PRO 32 HG3 0.76 0.03 0.07 -0.04 2.03 2.85 2k4rA28 PRO 32 HD2 0.21 0.07 0.23 -0.04 3.68 4.15 2k4rA28 PRO 32 HD3 0.33 0.28 0.19 -0.04 3.65 4.41 2k4rA28 PRO 33 HA -0.17 0.08 0.25 -0.51 4.44 4.10 2k4rA28 PRO 33 HB2 -0.31 0.01 -0.05 -0.04 2.28 1.90 2k4rA28 PRO 33 HB3 -0.38 0.03 0.08 -0.04 2.02 1.72 2k4rA28 PRO 33 HG2 -0.97 0.00 -0.00 -0.04 2.03 1.02 2k4rA28 PRO 33 HG3 -1.74 0.04 0.02 -0.04 2.03 0.31 2k4rA28 PRO 33 HD2 -1.76 0.06 0.17 -0.04 3.68 2.10 2k4rA28 PRO 33 HD3 -2.35 0.17 0.18 -0.04 3.65 1.61 2k4rA28 ALA 34 H -0.07 0.14 -0.39 -0.55 8.40 7.54 2k4rA28 ALA 34 HA 0.01 0.16 0.48 -0.75 4.34 4.24 2k4rA28 ALA 34 HB3 0.04 0.01 -0.10 -0.04 1.41 1.32 2k4rA28 SER 35 H 0.02 0.17 0.10 -0.55 8.46 8.20 2k4rA28 SER 35 HA -0.10 0.11 0.65 -0.75 4.49 4.41 2k4rA28 SER 35 HB2 -0.07 0.10 0.13 -0.04 3.95 4.07 2k4rA28 SER 35 HB3 -0.04 0.02 0.20 -0.04 3.93 4.08 2k4rA28 TRP 36 H -0.38 0.29 0.22 -0.55 7.97 7.55 2k4rA28 TRP 36 HA -0.02 0.19 0.67 -0.75 4.62 4.71 2k4rA28 TRP 36 HB2 -0.12 -0.01 0.13 -0.04 3.23 3.20 2k4rA28 TRP 36 HB3 0.31 0.07 -0.01 -0.04 3.23 3.55 2k4rA28 TRP 36 HD1 0.39 0.12 0.08 -0.04 7.22 7.78 2k4rA28 TRP 36 HE1 0.20 0.07 0.01 -0.04 10.20 10.45 2k4rA28 TRP 36 HE3 0.11 -0.14 -0.19 -0.04 7.59 7.33 2k4rA28 TRP 36 HZ2 -0.06 0.08 -0.05 -0.04 7.44 7.37 2k4rA28 TRP 36 HZ3 0.23 0.03 -0.02 -0.04 7.13 7.33 2k4rA28 TRP 36 HH2 0.04 0.15 0.05 -0.04 7.19 7.39 2k4rA28 ALA 37 H -0.40 0.09 -0.19 -0.55 8.40 7.35 2k4rA28 ALA 37 HA -0.23 0.14 0.54 -0.75 4.34 4.03 2k4rA28 ALA 37 HB3 -0.28 0.04 0.06 -0.04 1.41 1.18 2k4rA28 GLU 38 H -0.08 0.14 -0.41 -0.55 8.60 7.70 2k4rA28 GLU 38 HA -0.07 0.14 0.42 -0.75 4.29 4.03 2k4rA28 GLU 38 HB2 -0.03 0.09 0.01 -0.04 2.09 2.12 2k4rA28 GLU 38 HB3 -0.04 0.03 0.05 -0.04 1.99 1.99 2k4rA28 GLU 38 HG2 -0.03 0.02 0.01 -0.04 2.34 2.29 2k4rA28 GLU 38 HG3 -0.05 0.02 -0.03 -0.04 2.34 2.24 2k4rA28 LEU 39 H -0.10 0.22 -0.62 -0.55 8.37 7.33 2k4rA28 LEU 39 HA -0.26 0.08 0.51 -0.75 4.35 3.92 2k4rA28 LEU 39 HB2 -0.59 0.21 0.11 -0.04 1.64 1.33 2k4rA28 LEU 39 HB3 -1.02 -0.01 0.03 -0.04 1.64 0.60 2k4rA28 LEU 39 HG -0.18 -0.11 0.06 -0.04 1.64 1.36 2k4rA28 LEU 39 HD13 -1.32 0.01 0.02 -0.04 0.93 -0.39 2k4rA28 LEU 39 HD23 -0.27 -0.02 -0.20 -0.04 0.89 0.35 2k4rA28 ARG 40 H -0.15 0.22 -0.35 -0.55 8.46 7.63 2k4rA28 ARG 40 HA -0.06 0.02 0.30 -0.75 4.34 3.84 2k4rA28 ARG 40 HB2 -0.04 -0.07 0.13 -0.04 1.90 1.88 2k4rA28 ARG 40 HB3 -0.07 0.06 -0.09 -0.04 1.80 1.66 2k4rA28 ARG 40 HG2 -0.10 0.12 -0.74 -0.04 1.67 0.92 2k4rA28 ARG 40 HG3 -0.05 0.00 -0.09 -0.04 1.67 1.49 2k4rA28 ARG 40 HD2 -0.03 -0.06 -0.01 -0.04 3.22 3.08 2k4rA28 ARG 40 HD3 -0.04 -0.00 -0.06 -0.04 3.22 3.07 2k4rA28 GLY 41 H -0.47 0.07 -0.43 -0.55 8.43 7.06 2k4rA28 GLY 41 HA2 -0.04 0.23 0.81 -0.51 4.01 4.50 2k4rA28 GLY 41 HA3 -0.60 0.07 0.25 -0.51 4.01 3.23 2k4rA28 GLN 42 H 0.04 0.13 -0.59 -0.55 8.47 7.50 2k4rA28 GLN 42 HA 0.30 -0.07 0.03 -0.75 4.36 3.86 2k4rA28 GLN 42 HB2 0.09 0.07 0.06 -0.04 2.15 2.33 2k4rA28 GLN 42 HB3 0.13 0.01 -0.04 -0.04 2.02 2.08 2k4rA28 GLN 42 HG2 0.08 -0.08 -0.01 -0.04 2.40 2.35 2k4rA28 GLN 42 HG3 0.06 0.04 0.00 -0.04 2.39 2.45 2k4rA28 GLN 42 HE21 0.14 -0.04 0.04 -0.04 6.97 7.07 2k4rA28 GLN 42 HE22 0.50 0.09 -0.06 -0.04 7.69 8.17 2k4rA28 PRO 43 HA 0.09 0.02 0.28 -0.51 4.44 4.32 2k4rA28 PRO 43 HB2 0.15 0.03 -0.04 -0.04 2.28 2.39 2k4rA28 PRO 43 HB3 0.09 -0.00 0.09 -0.04 2.02 2.15 2k4rA28 PRO 43 HG2 0.32 0.07 -0.08 -0.04 2.03 2.31 2k4rA28 PRO 43 HG3 0.12 0.04 0.01 -0.04 2.03 2.15 2k4rA28 PRO 43 HD2 0.14 0.06 -0.28 -0.04 3.68 3.56 2k4rA28 PRO 43 HD3 0.10 0.09 0.07 -0.04 3.65 3.86 2k4rA28 HIS 44 H 0.17 0.39 -0.56 -0.55 8.41 7.87 2k4rA28 HIS 44 HA 0.44 0.17 0.92 -0.75 4.63 5.42 2k4rA28 HIS 44 HB2 0.20 -0.04 0.13 -0.04 3.26 3.52 2k4rA28 HIS 44 HB3 0.15 -0.03 -0.18 -0.04 3.20 3.09 2k4rA28 HIS 44 HD2 0.10 -0.09 -0.13 -0.04 6.97 6.82 2k4rA28 HIS 44 HE1 0.21 0.03 -0.17 -0.04 7.75 7.77 2k4rA28 ASN 45 H 0.34 0.20 0.17 -0.55 8.53 8.70 2k4rA28 ASN 45 HA -0.10 0.16 0.83 -0.75 4.76 4.89 2k4rA28 ASN 45 HB2 -0.24 0.06 -0.35 -0.04 2.88 2.30 2k4rA28 ASN 45 HB3 -0.52 -0.11 -0.65 -0.04 2.79 1.46 2k4rA28 ASN 45 HD21 -0.23 0.66 0.06 -0.04 7.03 7.48 2k4rA28 ASN 45 HD22 -0.14 -0.09 0.02 -0.04 7.74 7.50 2k4rA28 PHE 46 H 0.25 0.24 0.09 -0.55 8.34 8.37 2k4rA28 PHE 46 HA 0.19 0.08 0.38 -0.75 4.62 4.51 2k4rA28 PHE 46 HB2 0.42 0.26 0.03 -0.04 3.15 3.82 2k4rA28 PHE 46 HB3 0.49 0.00 -0.17 -0.04 3.06 3.35 2k4rA28 PHE 46 HD2 0.15 0.15 -0.03 -0.04 7.28 7.51 2k4rA28 PHE 46 HE2 0.05 -0.01 0.01 -0.04 7.38 7.39 2k4rA28 PHE 46 HZ 0.02 0.01 -0.01 -0.04 7.32 7.31 2k4rA28 CYS 47 H -0.54 0.45 0.21 -0.55 8.50 8.07 2k4rA28 CYS 47 HA 0.13 -0.01 0.22 -0.75 4.58 4.16 2k4rA28 CYS 47 HB2 -0.33 0.04 0.08 -0.04 2.97 2.72 2k4rA28 CYS 47 HB3 0.01 -0.03 -0.13 -0.04 2.97 2.78 2k4rA28 ARG 48 H 0.00 0.59 0.34 -0.55 8.46 8.84 2k4rA28 ARG 48 HA -0.03 0.21 0.96 -0.75 4.34 4.73 2k4rA28 ARG 48 HB2 -0.95 -0.01 0.20 -0.04 1.90 1.10 2k4rA28 ARG 48 HB3 -0.55 -0.03 0.07 -0.04 1.80 1.25 2k4rA28 ARG 48 HG2 0.07 0.26 -0.47 -0.04 1.67 1.48 2k4rA28 ARG 48 HG3 -1.64 -0.15 -0.04 -0.04 1.67 -0.21 2k4rA28 ARG 48 HD2 -0.08 -0.07 -0.10 -0.04 3.22 2.93 2k4rA28 ARG 48 HD3 -0.36 0.37 0.02 -0.04 3.22 3.20 2k4rA28 SER 49 H -0.05 0.34 0.08 -0.55 8.46 8.29 2k4rA28 SER 49 HA 0.02 0.09 0.47 -0.75 4.49 4.32 2k4rA28 SER 49 HB2 0.12 -0.10 -0.25 -0.04 3.95 3.68 2k4rA28 SER 49 HB3 0.16 0.11 -0.23 -0.04 3.93 3.93 2k4rA28 PRO 50 HA -0.01 0.19 0.44 -0.51 4.44 4.55 2k4rA28 PRO 50 HB2 0.02 -0.08 0.04 -0.04 2.28 2.23 2k4rA28 PRO 50 HB3 -0.01 0.13 0.05 -0.04 2.02 2.15 2k4rA28 PRO 50 HG2 0.05 0.02 0.02 -0.04 2.03 2.08 2k4rA28 PRO 50 HG3 -0.01 0.10 -0.06 -0.04 2.03 2.02 2k4rA28 PRO 50 HD2 0.10 -0.04 0.11 -0.04 3.68 3.81 2k4rA28 PRO 50 HD3 0.05 0.18 0.09 -0.04 3.65 3.93 2k4rA28 ASP 51 H 0.05 -0.00 -0.03 -0.55 8.40 7.87 2k4rA28 ASP 51 HA 0.04 0.19 0.27 -0.75 4.63 4.38 2k4rA28 ASP 51 HB2 0.03 0.03 0.04 -0.04 2.71 2.77 2k4rA28 ASP 51 HB3 0.02 0.27 0.18 -0.04 2.70 3.14 2k4rA28 GLY 52 H 0.04 0.16 0.13 -0.55 8.43 8.22 2k4rA28 GLY 52 HA2 0.04 0.14 0.16 -0.51 4.01 3.83 2k4rA28 GLY 52 HA3 0.04 0.06 0.33 -0.51 4.01 3.93 2k4rA28 ALA 53 H 0.08 -0.07 -0.74 -0.55 8.40 7.12 2k4rA28 ALA 53 HA 0.08 0.17 0.70 -0.75 4.34 4.54 2k4rA28 ALA 53 HB3 0.20 -0.00 0.04 -0.04 1.41 1.60 2k4rA28 GLY 54 H 0.07 0.49 0.01 -0.55 8.43 8.46 2k4rA28 GLY 54 HA2 0.06 0.04 0.28 -0.51 4.01 3.88 2k4rA28 GLY 54 HA3 0.05 0.04 0.30 -0.51 4.01 3.89 2k4rA28 ARG 55 H 0.13 -0.06 -0.58 -0.55 8.46 7.40 2k4rA28 ARG 55 HA 0.12 0.21 0.62 -0.75 4.34 4.54 2k4rA28 ARG 55 HB2 0.05 0.20 -0.38 -0.04 1.90 1.74 2k4rA28 ARG 55 HB3 0.12 0.04 -0.21 -0.04 1.80 1.70 2k4rA28 ARG 55 HG2 0.32 -0.05 -0.35 -0.04 1.67 1.55 2k4rA28 ARG 55 HG3 0.15 0.07 -0.12 -0.04 1.67 1.73 2k4rA28 ARG 55 HD2 -0.05 -0.18 -0.13 -0.04 3.22 2.82 2k4rA28 ARG 55 HD3 -0.03 -0.04 -0.14 -0.04 3.22 2.97 2k4rA28 PRO 56 HA 0.19 0.18 0.28 -0.51 4.44 4.57 2k4rA28 PRO 56 HB2 0.10 -0.10 -0.19 -0.04 2.28 2.04 2k4rA28 PRO 56 HB3 0.10 0.07 -0.20 -0.04 2.02 1.95 2k4rA28 PRO 56 HG2 0.12 -0.03 0.01 -0.04 2.03 2.10 2k4rA28 PRO 56 HG3 0.10 0.10 0.01 -0.04 2.03 2.19 2k4rA28 PRO 56 HD2 0.14 0.14 0.15 -0.04 3.68 4.07 2k4rA28 PRO 56 HD3 0.12 0.19 0.08 -0.04 3.65 4.00 2k4rA28 TRP 57 H -0.01 0.74 0.37 -0.55 7.97 8.51 2k4rA28 TRP 57 HA 0.15 -0.07 0.81 -0.75 4.62 4.75 2k4rA28 TRP 57 HB2 0.12 0.08 -0.06 -0.04 3.23 3.33 2k4rA28 TRP 57 HB3 0.17 -0.02 -0.12 -0.04 3.23 3.22 2k4rA28 TRP 57 HD1 0.13 0.13 0.01 -0.04 7.22 7.44 2k4rA28 TRP 57 HE1 -0.05 -0.05 -0.00 -0.04 10.20 10.05 2k4rA28 TRP 57 HE3 -0.18 0.04 -0.24 -0.04 7.59 7.16 2k4rA28 TRP 57 HZ2 -0.11 -0.03 -0.11 -0.04 7.44 7.14 2k4rA28 TRP 57 HZ3 -1.37 -0.00 -0.12 -0.04 7.13 5.60 2k4rA28 TRP 57 HH2 -0.13 -0.00 -0.05 -0.04 7.19 6.97 2k4rA28 CYS 58 H 0.28 0.53 0.31 -0.55 8.50 9.08 2k4rA28 CYS 58 HA -0.03 0.22 0.75 -0.75 4.58 4.76 2k4rA28 CYS 58 HB2 -0.42 0.07 0.04 -0.04 2.97 2.62 2k4rA28 CYS 58 HB3 0.06 -0.03 -0.27 -0.04 2.97 2.68 2k4rA28 PHE 59 H -1.00 0.22 0.12 -0.55 8.34 7.13 2k4rA28 PHE 59 HA -0.14 0.16 1.04 -0.75 4.62 4.93 2k4rA28 PHE 59 HB2 -0.78 0.01 0.05 -0.04 3.15 2.39 2k4rA28 PHE 59 HB3 -0.37 0.08 -0.15 -0.04 3.06 2.58 2k4rA28 PHE 59 HD2 -0.56 -0.00 -0.30 -0.04 7.28 6.38 2k4rA28 PHE 59 HE2 -0.89 -0.01 -0.09 -0.04 7.38 6.35 2k4rA28 PHE 59 HZ -0.23 -0.00 -0.04 -0.04 7.32 7.01 2k4rA28 TYR 60 H -0.35 0.71 0.34 -0.55 8.29 8.44 2k4rA28 TYR 60 HA -0.10 0.20 0.96 -0.75 4.56 4.85 2k4rA28 TYR 60 HB2 -0.08 0.06 -0.22 -0.04 3.06 2.78 2k4rA28 TYR 60 HB3 -0.07 -0.06 -0.25 -0.04 2.98 2.55 2k4rA28 TYR 60 HD2 -0.06 0.00 -0.28 -0.04 7.15 6.78 2k4rA28 TYR 60 HE2 -0.14 0.05 -0.33 -0.04 6.85 6.39 2k4rA28 ARG 61 H 0.03 0.53 0.19 -0.55 8.46 8.66 2k4rA28 ARG 61 HA 0.00 0.52 1.23 -0.75 4.34 5.34 2k4rA28 ARG 61 HB2 -0.06 -0.01 -0.01 -0.04 1.90 1.78 2k4rA28 ARG 61 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.79 2k4rA28 ARG 61 HG2 -0.01 -0.06 -0.30 -0.04 1.67 1.26 2k4rA28 ARG 61 HG3 -0.01 0.05 -0.06 -0.04 1.67 1.60 2k4rA28 ARG 61 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 2k4rA28 ARG 61 HD3 -0.01 -0.03 -0.04 -0.04 3.22 3.09 2k4rA28 ASN 62 H 0.06 0.73 0.36 -0.55 8.53 9.13 2k4rA28 ASN 62 HA 0.01 0.22 0.78 -0.75 4.76 5.02 2k4rA28 ASN 62 HB2 0.05 -0.06 0.14 -0.04 2.88 2.97 2k4rA28 ASN 62 HB3 0.01 -0.03 0.05 -0.04 2.79 2.77 2k4rA28 ASN 62 HD21 0.10 -0.02 -0.06 -0.04 7.03 7.01 2k4rA28 ASN 62 HD22 -0.03 0.02 -0.10 -0.04 7.74 7.59 2k4rA28 ALA 63 H -0.01 0.26 0.19 -0.55 8.40 8.29 2k4rA28 ALA 63 HA -0.00 0.15 0.43 -0.75 4.34 4.17 2k4rA28 ALA 63 HB3 -0.01 0.04 0.14 -0.04 1.41 1.54 2k4rA28 GLN 64 H 0.00 -0.10 -1.06 -0.55 8.47 6.76 2k4rA28 GLN 64 HA -0.01 0.22 0.76 -0.75 4.36 4.58 2k4rA28 GLN 64 HB2 0.00 -0.06 -0.07 -0.04 2.15 1.98 2k4rA28 GLN 64 HB3 -0.00 0.06 0.07 -0.04 2.02 2.10 2k4rA28 GLN 64 HG2 -0.02 0.04 -0.02 -0.04 2.40 2.36 2k4rA28 GLN 64 HG3 -0.01 0.06 -0.11 -0.04 2.39 2.28 2k4rA28 GLN 64 HE21 -0.04 0.01 -0.02 -0.04 6.97 6.88 2k4rA28 GLN 64 HE22 -0.03 0.04 -0.04 -0.04 7.69 7.63 2k4rA28 GLY 65 H 0.00 0.37 -0.09 -0.55 8.43 8.17 2k4rA28 GLY 65 HA2 0.00 0.05 0.27 -0.51 4.01 3.82 2k4rA28 GLY 65 HA3 -0.00 0.15 0.65 -0.51 4.01 4.29 2k4rA28 LYS 66 H 0.02 0.20 0.16 -0.55 8.42 8.24 2k4rA28 LYS 66 HA 0.01 0.24 0.95 -0.75 4.32 4.77 2k4rA28 LYS 66 HB2 0.10 -0.13 0.08 -0.04 1.87 1.88 2k4rA28 LYS 66 HB3 0.09 0.04 -0.04 -0.04 1.79 1.83 2k4rA28 LYS 66 HG2 0.02 0.17 -0.34 -0.04 1.46 1.27 2k4rA28 LYS 66 HG3 0.03 -0.12 -0.27 -0.04 1.46 1.06 2k4rA28 LYS 66 HD2 0.06 -0.05 -0.08 -0.04 1.69 1.58 2k4rA28 LYS 66 HD3 0.06 0.02 -0.08 -0.04 1.68 1.64 2k4rA28 LYS 66 HE2 0.01 0.07 -0.09 -0.04 2.99 2.94 2k4rA28 LYS 66 HE3 0.00 -0.02 -0.08 -0.04 2.99 2.85 2k4rA28 VAL 67 H -0.03 0.21 0.11 -0.55 8.24 7.98 2k4rA28 VAL 67 HA -0.12 0.43 0.98 -0.75 4.13 4.67 2k4rA28 VAL 67 HB -0.05 -0.04 0.26 -0.04 2.12 2.24 2k4rA28 VAL 67 HG13 -0.14 0.01 -0.07 -0.04 0.97 0.73 2k4rA28 VAL 67 HG23 -0.04 0.01 -0.18 -0.04 0.95 0.71 2k4rA28 ASP 68 H -0.56 0.58 0.19 -0.55 8.40 8.07 2k4rA28 ASP 68 HA -0.02 0.13 0.88 -0.75 4.63 4.86 2k4rA28 ASP 68 HB2 -0.58 -0.02 -0.05 -0.04 2.71 2.03 2k4rA28 ASP 68 HB3 -0.38 0.08 0.09 -0.04 2.70 2.45 2k4rA28 TRP 69 H -0.09 0.15 0.15 -0.55 7.97 7.63 2k4rA28 TRP 69 HA -0.31 0.20 1.17 -0.75 4.62 4.92 2k4rA28 TRP 69 HB2 -0.22 0.04 -0.04 -0.04 3.23 2.96 2k4rA28 TRP 69 HB3 -0.78 -0.00 -0.05 -0.04 3.23 2.35 2k4rA28 TRP 69 HD1 0.05 -0.02 -0.23 -0.04 7.22 6.98 2k4rA28 TRP 69 HE1 -0.11 0.33 -0.02 -0.04 10.20 10.36 2k4rA28 TRP 69 HE3 -0.62 0.02 -0.32 -0.04 7.59 6.62 2k4rA28 TRP 69 HZ2 -0.23 0.04 0.01 -0.04 7.44 7.22 2k4rA28 TRP 69 HZ3 -2.14 -0.01 -0.13 -0.04 7.13 4.82 2k4rA28 TRP 69 HH2 -0.39 0.01 -0.04 -0.04 7.19 6.74 2k4rA28 GLY 70 H 0.30 0.80 0.39 -0.55 8.43 9.37 2k4rA28 GLY 70 HA2 -0.26 0.12 0.80 -0.51 4.01 4.16 2k4rA28 GLY 70 HA3 0.20 0.01 0.26 -0.51 4.01 3.96 2k4rA28 TYR 71 H 0.06 0.31 0.24 -0.55 8.29 8.35 2k4rA28 TYR 71 HA 0.37 0.12 0.60 -0.75 4.56 4.89 2k4rA28 TYR 71 HB2 0.06 0.12 0.23 -0.04 3.06 3.43 2k4rA28 TYR 71 HB3 0.14 0.01 -0.06 -0.04 2.98 3.02 2k4rA28 TYR 71 HD2 0.12 0.08 -0.14 -0.04 7.15 7.17 2k4rA28 TYR 71 HE2 0.04 0.03 -0.07 -0.04 6.85 6.81 2k4rA28 CYS 72 H 0.35 0.61 0.37 -0.55 8.50 9.28 2k4rA28 CYS 72 HA 0.13 -0.06 0.73 -0.75 4.58 4.63 2k4rA28 CYS 72 HB2 0.15 0.18 0.06 -0.04 2.97 3.32 2k4rA28 CYS 72 HB3 0.10 -0.13 0.17 -0.04 2.97 3.08 2k4rA28 ASP 73 H 0.15 0.49 -0.60 -0.55 8.40 7.89 2k4rA28 ASP 73 HA 0.08 -0.01 0.93 -0.75 4.63 4.87 2k4rA28 ASP 73 HB2 0.05 0.13 -0.04 -0.04 2.71 2.81 2k4rA28 ASP 73 HB3 0.06 -0.06 0.16 -0.04 2.70 2.83 2k4rA28 CYS 74 H 0.02 0.13 -0.00 -0.55 8.50 8.10 2k4rA28 CYS 74 HA 0.02 0.05 0.20 -0.75 4.58 4.09 2k4rA28 CYS 74 HB2 0.01 0.08 0.12 -0.04 2.97 3.14 2k4rA28 CYS 74 HB3 0.03 0.19 0.21 -0.04 2.97 3.36 2k4rA28 GLY 75 H -0.01 0.14 0.05 -0.55 8.43 8.06 2k4rA28 GLY 75 HA2 -0.05 0.04 0.29 -0.51 4.01 3.78 2k4rA28 GLY 75 HA3 -0.03 0.22 0.68 -0.51 4.01 4.37 2k4rA28 GLN 76 H 0.02 -0.07 -0.06 -0.55 8.47 7.82 2k4rA28 GLN 76 HA 0.00 0.24 0.82 -0.75 4.36 4.67 2k4rA28 GLN 76 HB2 -0.02 -0.03 0.01 -0.04 2.15 2.07 2k4rA28 GLN 76 HB3 0.09 -0.09 0.19 -0.04 2.02 2.16 2k4rA28 GLN 76 HG2 -0.27 0.01 -0.02 -0.04 2.40 2.08 2k4rA28 GLN 76 HG3 0.12 0.02 -0.16 -0.04 2.39 2.32 2k4rA28 GLN 76 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.89 2k4rA28 GLN 76 HE22 -0.02 0.03 0.00 -0.04 7.69 7.66 2k4rA28 GLY 77 H -0.02 0.42 0.05 -0.55 8.43 8.33 2k4rA28 GLY 77 HA2 -0.12 0.09 0.22 -0.51 4.01 3.69 2k4rA28 GLY 77 HA3 -0.10 0.09 0.25 -0.51 4.01 3.73