============================================================================= 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 -6.292 6.161 4.450 -99.200 -91.000 TRP6 8 1.020 -5.631 4.614 6.101 -99.200 -91.000 HIS 20 0.900 4.717 -1.884 10.456 -99.200 -91.000 TRP 21 1.040 7.867 1.159 3.661 -99.200 -91.000 TRP6 21 1.020 7.599 0.759 1.365 -99.200 -91.000 PHE 27 1.000 15.898 -14.765 -1.828 -99.200 -91.000 TRP 36 1.040 11.870 -2.453 -1.697 -99.200 -91.000 TRP6 36 1.020 11.957 -2.796 0.631 -99.200 -91.000 HIS 44 0.900 7.344 5.096 7.723 -99.200 -91.000 PHE 46 1.000 2.367 7.944 4.825 -99.200 -91.000 TRP 57 1.040 6.555 2.608 -5.001 -99.200 -91.000 TRP6 57 1.020 7.704 0.623 -4.444 -99.200 -91.000 PHE 59 1.000 7.478 -3.944 -1.458 -99.200 -91.000 TYR 60 0.840 -0.761 -5.386 -2.425 -99.200 -91.000 TRP 69 1.040 5.757 -4.048 -6.661 -99.200 -91.000 TRP6 69 1.020 5.130 -2.378 -8.203 -99.200 -91.000 TYR 71 0.840 2.573 2.023 -9.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4rA11 ARG 1 HA -0.00 -0.03 0.09 -0.75 4.34 3.65 2k4rA11 ARG 1 HB2 0.00 -0.01 0.06 -0.04 1.90 1.92 2k4rA11 ARG 1 HB3 0.00 -0.01 0.07 -0.04 1.80 1.82 2k4rA11 ARG 1 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.64 2k4rA11 ARG 1 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 2k4rA11 ARG 1 HD2 -0.00 0.00 0.00 -0.04 3.22 3.18 2k4rA11 ARG 1 HD3 0.00 0.00 -0.01 -0.04 3.22 3.18 2k4rA11 CYS 2 H -0.00 0.10 0.03 -0.55 8.50 8.09 2k4rA11 CYS 2 HA 0.01 0.08 0.44 -0.75 4.58 4.35 2k4rA11 CYS 2 HB2 -0.00 0.04 0.07 -0.04 2.97 3.04 2k4rA11 CYS 2 HB3 0.00 -0.17 0.10 -0.04 2.97 2.85 2k4rA11 GLY 3 H 0.02 0.31 0.30 -0.55 8.43 8.51 2k4rA11 GLY 3 HA2 0.03 0.10 0.44 -0.51 4.01 4.07 2k4rA11 GLY 3 HA3 0.03 0.03 0.32 -0.51 4.01 3.88 2k4rA11 ALA 4 H 0.04 0.13 0.15 -0.55 8.40 8.18 2k4rA11 ALA 4 HA 0.04 -0.02 0.46 -0.75 4.34 4.07 2k4rA11 ALA 4 HB3 0.03 0.07 0.07 -0.04 1.41 1.53 2k4rA11 GLY 5 H 0.06 0.14 0.13 -0.55 8.43 8.20 2k4rA11 GLY 5 HA2 0.09 0.01 0.32 -0.51 4.01 3.93 2k4rA11 GLY 5 HA3 0.07 0.15 0.51 -0.51 4.01 4.24 2k4rA11 GLU 6 H 0.07 -0.04 -0.87 -0.55 8.60 7.21 2k4rA11 GLU 6 HA 0.08 0.16 0.68 -0.75 4.29 4.46 2k4rA11 GLU 6 HB2 0.04 0.05 -0.14 -0.04 2.09 2.00 2k4rA11 GLU 6 HB3 0.05 -0.01 -0.10 -0.04 1.99 1.89 2k4rA11 GLU 6 HG2 0.02 -0.07 -0.06 -0.04 2.34 2.18 2k4rA11 GLU 6 HG3 0.04 0.04 -0.16 -0.04 2.34 2.22 2k4rA11 PRO 7 HA 0.09 0.06 0.55 -0.51 4.44 4.63 2k4rA11 PRO 7 HB2 0.06 -0.11 0.16 -0.04 2.28 2.35 2k4rA11 PRO 7 HB3 0.07 0.16 0.20 -0.04 2.02 2.40 2k4rA11 PRO 7 HG2 0.06 -0.11 0.17 -0.04 2.03 2.12 2k4rA11 PRO 7 HG3 0.07 0.26 0.27 -0.04 2.03 2.59 2k4rA11 PRO 7 HD2 0.07 -0.22 0.10 -0.04 3.68 3.58 2k4rA11 PRO 7 HD3 0.06 0.17 0.09 -0.04 3.65 3.92 2k4rA11 TRP 8 H 0.17 0.22 0.33 -0.55 7.97 8.15 2k4rA11 TRP 8 HA -0.04 0.15 0.76 -0.75 4.62 4.74 2k4rA11 TRP 8 HB2 -0.03 0.26 -0.02 -0.04 3.23 3.40 2k4rA11 TRP 8 HB3 -0.05 0.00 0.14 -0.04 3.23 3.28 2k4rA11 TRP 8 HD1 -0.00 0.16 -0.05 -0.04 7.22 7.28 2k4rA11 TRP 8 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 2k4rA11 TRP 8 HE3 -0.05 -0.09 -0.53 -0.04 7.59 6.88 2k4rA11 TRP 8 HZ2 0.01 0.02 -0.03 -0.04 7.44 7.40 2k4rA11 TRP 8 HZ3 -0.02 0.11 -0.17 -0.04 7.13 7.01 2k4rA11 TRP 8 HH2 0.01 0.03 -0.04 -0.04 7.19 7.14 2k4rA11 GLY 9 H -0.82 0.20 0.15 -0.55 8.43 7.42 2k4rA11 GLY 9 HA2 -1.33 0.04 0.30 -0.51 4.01 2.51 2k4rA11 GLY 9 HA3 -0.64 0.05 0.35 -0.51 4.01 3.27 2k4rA11 ASN 10 H -0.41 0.07 -0.23 -0.55 8.53 7.41 2k4rA11 ASN 10 HA -0.01 0.34 1.02 -0.75 4.76 5.36 2k4rA11 ASN 10 HB2 0.40 -0.02 0.09 -0.04 2.88 3.32 2k4rA11 ASN 10 HB3 0.11 0.04 0.30 -0.04 2.79 3.20 2k4rA11 ASN 10 HD21 0.06 -0.04 -0.06 -0.04 7.03 6.95 2k4rA11 ASN 10 HD22 0.09 -0.00 -0.01 -0.04 7.74 7.78 2k4rA11 ALA 11 H 0.31 0.70 -0.28 -0.55 8.40 8.58 2k4rA11 ALA 11 HA 0.10 0.34 0.22 -0.75 4.34 4.24 2k4rA11 ALA 11 HB3 0.01 -0.01 -0.28 -0.04 1.41 1.09 2k4rA11 THR 12 H 0.00 0.72 0.01 -0.55 8.28 8.47 2k4rA11 THR 12 HA 0.06 0.08 0.58 -0.75 4.39 4.35 2k4rA11 THR 12 HB -0.03 0.05 -0.04 -0.04 4.32 4.26 2k4rA11 THR 12 HG23 0.09 0.00 -0.26 -0.04 1.22 1.01 2k4rA11 ASN 13 H 0.08 0.48 0.17 -0.55 8.53 8.70 2k4rA11 ASN 13 HA 0.03 0.31 0.31 -0.75 4.76 4.65 2k4rA11 ASN 13 HB2 -0.00 0.02 -0.11 -0.04 2.88 2.74 2k4rA11 ASN 13 HB3 0.04 0.32 -0.29 -0.04 2.79 2.81 2k4rA11 ASN 13 HD21 0.06 0.13 -0.64 -0.04 7.03 6.55 2k4rA11 ASN 13 HD22 0.06 0.12 -0.18 -0.04 7.74 7.71 2k4rA11 LEU 14 H -0.05 0.17 0.27 -0.55 8.37 8.21 2k4rA11 LEU 14 HA -0.07 0.05 0.44 -0.75 4.35 4.02 2k4rA11 LEU 14 HB2 -0.07 -0.03 0.16 -0.04 1.64 1.65 2k4rA11 LEU 14 HB3 -0.12 0.01 0.07 -0.04 1.64 1.56 2k4rA11 LEU 14 HG -0.09 0.01 -0.03 -0.04 1.64 1.49 2k4rA11 LEU 14 HD13 -0.06 0.01 0.08 -0.04 0.93 0.91 2k4rA11 LEU 14 HD23 -0.10 -0.01 -0.01 -0.04 0.89 0.73 2k4rA11 GLY 15 H -0.09 0.15 -0.99 -0.55 8.43 6.95 2k4rA11 GLY 15 HA2 -0.19 0.01 -0.07 -0.51 4.01 3.25 2k4rA11 GLY 15 HA3 -0.15 0.23 0.63 -0.51 4.01 4.20 2k4rA11 VAL 16 H -0.12 0.06 -0.14 -0.55 8.24 7.50 2k4rA11 VAL 16 HA -0.09 0.25 0.76 -0.75 4.13 4.30 2k4rA11 VAL 16 HB -0.31 -0.09 0.05 -0.04 2.12 1.73 2k4rA11 VAL 16 HG13 -0.14 0.02 -0.21 -0.04 0.97 0.60 2k4rA11 VAL 16 HG23 -0.24 0.00 -0.14 -0.04 0.95 0.53 2k4rA11 PRO 17 HA 0.06 0.53 0.49 -0.51 4.44 5.01 2k4rA11 PRO 17 HB2 0.01 0.00 0.03 -0.04 2.28 2.28 2k4rA11 PRO 17 HB3 0.04 0.04 0.13 -0.04 2.02 2.18 2k4rA11 PRO 17 HG2 -0.01 0.01 0.12 -0.04 2.03 2.10 2k4rA11 PRO 17 HG3 -0.03 0.05 0.12 -0.04 2.03 2.13 2k4rA11 PRO 17 HD2 -0.00 0.16 0.23 -0.04 3.68 4.03 2k4rA11 PRO 17 HD3 -0.05 0.26 0.39 -0.04 3.65 4.21 2k4rA11 CYS 18 H 0.04 0.37 0.09 -0.55 8.50 8.45 2k4rA11 CYS 18 HA -0.07 0.02 0.51 -0.75 4.58 4.28 2k4rA11 CYS 18 HB2 -0.09 0.07 0.30 -0.04 2.97 3.21 2k4rA11 CYS 18 HB3 -0.26 0.07 -0.04 -0.04 2.97 2.70 2k4rA11 LEU 19 H -0.22 0.78 0.43 -0.55 8.37 8.80 2k4rA11 LEU 19 HA -0.21 0.10 0.73 -0.75 4.35 4.21 2k4rA11 LEU 19 HB2 -0.10 -0.05 -0.02 -0.04 1.64 1.42 2k4rA11 LEU 19 HB3 -0.21 0.07 -0.10 -0.04 1.64 1.36 2k4rA11 LEU 19 HG -0.09 0.08 -0.05 -0.04 1.64 1.54 2k4rA11 LEU 19 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.91 2k4rA11 LEU 19 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.64 2k4rA11 HIS 20 H -0.09 0.09 0.09 -0.55 8.41 7.96 2k4rA11 HIS 20 HA -0.17 0.22 0.37 -0.75 4.63 4.30 2k4rA11 HIS 20 HB2 -0.01 -0.08 0.08 -0.04 3.26 3.20 2k4rA11 HIS 20 HB3 0.03 0.16 -0.04 -0.04 3.20 3.30 2k4rA11 HIS 20 HD2 0.10 -0.16 -0.18 -0.04 6.97 6.68 2k4rA11 HIS 20 HE1 0.03 -0.02 0.01 -0.04 7.75 7.73 2k4rA11 TRP 21 H 0.09 0.72 0.35 -0.55 7.97 8.58 2k4rA11 TRP 21 HA -0.17 0.05 0.27 -0.75 4.62 4.01 2k4rA11 TRP 21 HB2 -0.01 0.03 -0.34 -0.04 3.23 2.86 2k4rA11 TRP 21 HB3 0.14 -0.07 -0.03 -0.04 3.23 3.23 2k4rA11 TRP 21 HD1 -0.35 0.49 -0.01 -0.04 7.22 7.31 2k4rA11 TRP 21 HE1 -0.14 0.30 0.03 -0.04 10.20 10.35 2k4rA11 TRP 21 HE3 -0.88 0.00 0.00 -0.04 7.59 6.68 2k4rA11 TRP 21 HZ2 -0.32 0.12 0.17 -0.04 7.44 7.37 2k4rA11 TRP 21 HZ3 -0.85 -0.02 -0.06 -0.04 7.13 6.16 2k4rA11 TRP 21 HH2 -1.13 0.09 -0.01 -0.04 7.19 6.09 2k4rA11 ASP 22 H 0.23 0.46 -0.22 -0.55 8.40 8.32 2k4rA11 ASP 22 HA 0.21 0.10 0.56 -0.75 4.63 4.75 2k4rA11 ASP 22 HB2 0.13 -0.19 -0.11 -0.04 2.71 2.50 2k4rA11 ASP 22 HB3 0.09 0.08 -0.08 -0.04 2.70 2.75 2k4rA11 GLU 23 H 0.09 0.49 -0.46 -0.55 8.60 8.18 2k4rA11 GLU 23 HA 0.05 0.14 0.68 -0.75 4.29 4.40 2k4rA11 GLU 23 HB2 0.03 0.11 0.04 -0.04 2.09 2.23 2k4rA11 GLU 23 HB3 0.03 -0.03 0.12 -0.04 1.99 2.07 2k4rA11 GLU 23 HG2 0.04 0.03 -0.10 -0.04 2.34 2.26 2k4rA11 GLU 23 HG3 0.10 -0.06 -0.08 -0.04 2.34 2.27 2k4rA11 VAL 24 H 0.10 0.18 -0.52 -0.55 8.24 7.44 2k4rA11 VAL 24 HA -0.10 0.14 0.67 -0.75 4.13 4.08 2k4rA11 VAL 24 HB 0.01 0.08 0.09 -0.04 2.12 2.26 2k4rA11 VAL 24 HG13 -0.73 0.00 -0.18 -0.04 0.97 0.02 2k4rA11 VAL 24 HG23 -0.50 0.00 -0.16 -0.04 0.95 0.25 2k4rA11 PRO 25 HA 0.07 0.09 0.37 -0.51 4.44 4.46 2k4rA11 PRO 25 HB2 0.11 -0.03 -0.05 -0.04 2.28 2.26 2k4rA11 PRO 25 HB3 0.07 0.01 0.06 -0.04 2.02 2.12 2k4rA11 PRO 25 HG2 0.04 0.01 -0.09 -0.04 2.03 1.95 2k4rA11 PRO 25 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 2k4rA11 PRO 25 HD2 -0.06 0.01 0.20 -0.04 3.68 3.79 2k4rA11 PRO 25 HD3 0.00 0.35 0.22 -0.04 3.65 4.18 2k4rA11 PRO 26 HA -0.06 0.08 0.39 -0.51 4.44 4.34 2k4rA11 PRO 26 HB2 -0.47 0.02 -0.04 -0.04 2.28 1.75 2k4rA11 PRO 26 HB3 -0.17 0.01 0.10 -0.04 2.02 1.92 2k4rA11 PRO 26 HG2 0.04 -0.01 0.08 -0.04 2.03 2.10 2k4rA11 PRO 26 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 2k4rA11 PRO 26 HD2 0.08 0.09 0.20 -0.04 3.68 4.02 2k4rA11 PRO 26 HD3 0.02 0.18 0.17 -0.04 3.65 3.98 2k4rA11 PHE 27 H 0.13 0.10 -0.21 -0.55 8.34 7.80 2k4rA11 PHE 27 HA 0.05 0.17 0.90 -0.75 4.62 4.98 2k4rA11 PHE 27 HB2 0.02 -0.03 0.15 -0.04 3.15 3.25 2k4rA11 PHE 27 HB3 0.03 0.04 0.02 -0.04 3.06 3.11 2k4rA11 PHE 27 HD2 0.02 0.02 0.01 -0.04 7.28 7.29 2k4rA11 PHE 27 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 2k4rA11 PHE 27 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 2k4rA11 LEU 28 H 0.13 0.24 -0.04 -0.55 8.37 8.15 2k4rA11 LEU 28 HA 0.08 0.15 0.80 -0.75 4.35 4.63 2k4rA11 LEU 28 HB2 0.06 0.22 -0.13 -0.04 1.64 1.75 2k4rA11 LEU 28 HB3 0.15 0.20 -0.02 -0.04 1.64 1.92 2k4rA11 LEU 28 HG 0.08 -0.16 0.21 -0.04 1.64 1.74 2k4rA11 LEU 28 HD13 -0.03 -0.01 0.11 -0.04 0.93 0.96 2k4rA11 LEU 28 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.65 2k4rA11 GLU 29 H 0.06 0.20 0.21 -0.55 8.60 8.53 2k4rA11 GLU 29 HA 0.07 0.09 0.53 -0.75 4.29 4.22 2k4rA11 GLU 29 HB2 0.03 0.09 0.22 -0.04 2.09 2.39 2k4rA11 GLU 29 HB3 0.03 -0.02 0.00 -0.04 1.99 1.97 2k4rA11 GLU 29 HG2 0.04 0.03 0.05 -0.04 2.34 2.41 2k4rA11 GLU 29 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 2k4rA11 ARG 30 H 0.12 0.12 0.12 -0.55 8.46 8.27 2k4rA11 ARG 30 HA 0.15 0.15 0.82 -0.75 4.34 4.70 2k4rA11 ARG 30 HB2 0.17 -0.15 0.21 -0.04 1.90 2.09 2k4rA11 ARG 30 HB3 0.46 0.09 -0.13 -0.04 1.80 2.18 2k4rA11 ARG 30 HG2 -0.06 -0.03 -0.01 -0.04 1.67 1.53 2k4rA11 ARG 30 HG3 -0.36 0.03 0.06 -0.04 1.67 1.37 2k4rA11 ARG 30 HD2 0.06 0.06 0.07 -0.04 3.22 3.37 2k4rA11 ARG 30 HD3 -0.07 -0.00 0.03 -0.04 3.22 3.13 2k4rA11 SER 31 H 0.25 0.13 0.13 -0.55 8.46 8.42 2k4rA11 SER 31 HA 0.23 0.21 0.82 -0.75 4.49 5.00 2k4rA11 SER 31 HB2 0.14 0.02 0.06 -0.04 3.95 4.13 2k4rA11 SER 31 HB3 0.16 -0.06 0.13 -0.04 3.93 4.13 2k4rA11 PRO 32 HA -1.19 0.06 0.43 -0.51 4.44 3.23 2k4rA11 PRO 32 HB2 0.18 0.12 0.04 -0.04 2.28 2.59 2k4rA11 PRO 32 HB3 0.34 -0.01 0.07 -0.04 2.02 2.38 2k4rA11 PRO 32 HG2 0.26 -0.01 0.02 -0.04 2.03 2.27 2k4rA11 PRO 32 HG3 0.83 0.02 0.07 -0.04 2.03 2.91 2k4rA11 PRO 32 HD2 0.22 0.08 0.23 -0.04 3.68 4.16 2k4rA11 PRO 32 HD3 0.43 0.27 0.16 -0.04 3.65 4.47 2k4rA11 PRO 33 HA -0.19 0.11 0.36 -0.51 4.44 4.21 2k4rA11 PRO 33 HB2 -0.34 0.02 -0.03 -0.04 2.28 1.89 2k4rA11 PRO 33 HB3 -0.37 0.04 0.08 -0.04 2.02 1.73 2k4rA11 PRO 33 HG2 -1.09 0.00 0.01 -0.04 2.03 0.91 2k4rA11 PRO 33 HG3 -1.69 0.03 0.01 -0.04 2.03 0.35 2k4rA11 PRO 33 HD2 -1.89 0.08 0.17 -0.04 3.68 2.00 2k4rA11 PRO 33 HD3 -3.13 0.16 0.17 -0.04 3.65 0.81 2k4rA11 ALA 34 H -0.24 0.17 -0.24 -0.55 8.40 7.54 2k4rA11 ALA 34 HA -0.02 0.17 0.62 -0.75 4.34 4.36 2k4rA11 ALA 34 HB3 0.03 0.01 -0.11 -0.04 1.41 1.30 2k4rA11 SER 35 H 0.02 0.16 0.08 -0.55 8.46 8.18 2k4rA11 SER 35 HA -0.03 0.12 0.59 -0.75 4.49 4.42 2k4rA11 SER 35 HB2 -0.05 0.09 0.13 -0.04 3.95 4.07 2k4rA11 SER 35 HB3 -0.04 0.00 0.18 -0.04 3.93 4.03 2k4rA11 TRP 36 H -0.20 0.28 0.20 -0.55 7.97 7.71 2k4rA11 TRP 36 HA 0.02 0.17 0.47 -0.75 4.62 4.52 2k4rA11 TRP 36 HB2 -0.14 -0.03 0.15 -0.04 3.23 3.17 2k4rA11 TRP 36 HB3 0.36 0.08 -0.00 -0.04 3.23 3.62 2k4rA11 TRP 36 HD1 0.40 0.12 0.10 -0.04 7.22 7.79 2k4rA11 TRP 36 HE1 0.19 0.09 -0.01 -0.04 10.20 10.43 2k4rA11 TRP 36 HE3 -0.01 -0.16 -0.05 -0.04 7.59 7.34 2k4rA11 TRP 36 HZ2 -0.17 0.12 -0.14 -0.04 7.44 7.21 2k4rA11 TRP 36 HZ3 0.20 -0.03 -0.01 -0.04 7.13 7.26 2k4rA11 TRP 36 HH2 0.02 0.26 0.07 -0.04 7.19 7.50 2k4rA11 ALA 37 H -0.27 0.11 -0.46 -0.55 8.40 7.23 2k4rA11 ALA 37 HA -0.35 0.13 0.43 -0.75 4.34 3.81 2k4rA11 ALA 37 HB3 -0.23 0.03 0.05 -0.04 1.41 1.21 2k4rA11 GLU 38 H -0.06 0.17 -0.35 -0.55 8.60 7.82 2k4rA11 GLU 38 HA -0.06 0.18 0.57 -0.75 4.29 4.22 2k4rA11 GLU 38 HB2 -0.03 0.04 0.02 -0.04 2.09 2.08 2k4rA11 GLU 38 HB3 -0.04 0.04 0.12 -0.04 1.99 2.07 2k4rA11 GLU 38 HG2 -0.06 -0.08 -0.09 -0.04 2.34 2.07 2k4rA11 GLU 38 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.27 2k4rA11 LEU 39 H -0.06 0.41 -0.58 -0.55 8.37 7.59 2k4rA11 LEU 39 HA -0.23 0.11 0.70 -0.75 4.35 4.18 2k4rA11 LEU 39 HB2 -0.46 0.17 0.11 -0.04 1.64 1.42 2k4rA11 LEU 39 HB3 -1.01 -0.00 0.03 -0.04 1.64 0.62 2k4rA11 LEU 39 HG -0.09 -0.11 0.04 -0.04 1.64 1.45 2k4rA11 LEU 39 HD13 -1.30 0.01 0.03 -0.04 0.93 -0.36 2k4rA11 LEU 39 HD23 -0.23 -0.00 -0.06 -0.04 0.89 0.55 2k4rA11 ARG 40 H -0.13 0.22 -0.19 -0.55 8.46 7.81 2k4rA11 ARG 40 HA -0.06 0.01 0.33 -0.75 4.34 3.87 2k4rA11 ARG 40 HB2 -0.03 -0.03 0.14 -0.04 1.90 1.93 2k4rA11 ARG 40 HB3 -0.05 0.03 -0.02 -0.04 1.80 1.71 2k4rA11 ARG 40 HG2 -0.09 0.15 -0.73 -0.04 1.67 0.96 2k4rA11 ARG 40 HG3 -0.07 0.14 -0.24 -0.04 1.67 1.46 2k4rA11 ARG 40 HD2 -0.04 -0.04 -0.05 -0.04 3.22 3.06 2k4rA11 ARG 40 HD3 -0.04 0.01 -0.06 -0.04 3.22 3.09 2k4rA11 GLY 41 H -0.38 0.08 -0.30 -0.55 8.43 7.29 2k4rA11 GLY 41 HA2 -0.03 0.23 0.80 -0.51 4.01 4.50 2k4rA11 GLY 41 HA3 -0.59 0.09 0.32 -0.51 4.01 3.32 2k4rA11 GLN 42 H 0.02 0.11 -0.17 -0.55 8.47 7.89 2k4rA11 GLN 42 HA 0.30 -0.05 0.10 -0.75 4.36 3.96 2k4rA11 GLN 42 HB2 0.09 0.05 0.09 -0.04 2.15 2.34 2k4rA11 GLN 42 HB3 0.13 0.03 -0.02 -0.04 2.02 2.12 2k4rA11 GLN 42 HG2 0.08 -0.12 0.06 -0.04 2.40 2.39 2k4rA11 GLN 42 HG3 0.06 0.05 0.03 -0.04 2.39 2.48 2k4rA11 GLN 42 HE21 0.15 -0.06 0.04 -0.04 6.97 7.06 2k4rA11 GLN 42 HE22 0.43 0.11 -0.04 -0.04 7.69 8.15 2k4rA11 PRO 43 HA 0.07 0.04 0.30 -0.51 4.44 4.33 2k4rA11 PRO 43 HB2 0.12 0.04 -0.04 -0.04 2.28 2.36 2k4rA11 PRO 43 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 2k4rA11 PRO 43 HG2 0.28 0.05 -0.08 -0.04 2.03 2.25 2k4rA11 PRO 43 HG3 0.11 0.04 -0.00 -0.04 2.03 2.14 2k4rA11 PRO 43 HD2 0.12 -0.01 -0.29 -0.04 3.68 3.47 2k4rA11 PRO 43 HD3 0.09 0.10 0.07 -0.04 3.65 3.87 2k4rA11 HIS 44 H 0.15 0.33 -0.50 -0.55 8.41 7.85 2k4rA11 HIS 44 HA 0.42 0.22 0.94 -0.75 4.63 5.47 2k4rA11 HIS 44 HB2 0.19 -0.12 0.13 -0.04 3.26 3.42 2k4rA11 HIS 44 HB3 0.14 0.01 -0.10 -0.04 3.20 3.20 2k4rA11 HIS 44 HD2 0.09 -0.07 -0.08 -0.04 6.97 6.86 2k4rA11 HIS 44 HE1 0.15 0.09 0.00 -0.04 7.75 7.95 2k4rA11 ASN 45 H 0.35 0.11 0.05 -0.55 8.53 8.49 2k4rA11 ASN 45 HA -0.29 0.21 0.84 -0.75 4.76 4.77 2k4rA11 ASN 45 HB2 -0.35 0.14 -0.52 -0.04 2.88 2.10 2k4rA11 ASN 45 HB3 -0.73 -0.11 -0.57 -0.04 2.79 1.34 2k4rA11 ASN 45 HD21 -0.28 0.53 0.12 -0.04 7.03 7.36 2k4rA11 ASN 45 HD22 -0.10 -0.10 0.04 -0.04 7.74 7.53 2k4rA11 PHE 46 H 0.57 0.18 -0.04 -0.55 8.34 8.50 2k4rA11 PHE 46 HA 0.11 0.38 0.65 -0.75 4.62 5.00 2k4rA11 PHE 46 HB2 0.36 -0.13 -0.01 -0.04 3.15 3.33 2k4rA11 PHE 46 HB3 0.45 0.04 0.03 -0.04 3.06 3.53 2k4rA11 PHE 46 HD2 0.03 0.16 -0.07 -0.04 7.28 7.36 2k4rA11 PHE 46 HE2 -0.09 -0.03 0.01 -0.04 7.38 7.23 2k4rA11 PHE 46 HZ -0.08 -0.02 0.01 -0.04 7.32 7.19 2k4rA11 CYS 47 H -0.44 0.46 0.24 -0.55 8.50 8.21 2k4rA11 CYS 47 HA 0.12 0.04 0.23 -0.75 4.58 4.21 2k4rA11 CYS 47 HB2 -0.29 -0.03 -0.03 -0.04 2.97 2.58 2k4rA11 CYS 47 HB3 0.01 -0.10 -0.20 -0.04 2.97 2.64 2k4rA11 ARG 48 H -0.01 0.66 0.36 -0.55 8.46 8.92 2k4rA11 ARG 48 HA -0.00 0.18 1.03 -0.75 4.34 4.80 2k4rA11 ARG 48 HB2 -0.86 -0.00 0.24 -0.04 1.90 1.24 2k4rA11 ARG 48 HB3 -0.47 -0.03 0.11 -0.04 1.80 1.37 2k4rA11 ARG 48 HG2 0.00 0.37 -0.16 -0.04 1.67 1.85 2k4rA11 ARG 48 HG3 -1.72 -0.15 -0.01 -0.04 1.67 -0.25 2k4rA11 ARG 48 HD2 -0.12 -0.09 -0.06 -0.04 3.22 2.91 2k4rA11 ARG 48 HD3 -0.38 0.33 -0.00 -0.04 3.22 3.13 2k4rA11 SER 49 H -0.00 0.21 0.01 -0.55 8.46 8.13 2k4rA11 SER 49 HA 0.10 0.22 0.73 -0.75 4.49 4.79 2k4rA11 SER 49 HB2 0.11 -0.01 -0.11 -0.04 3.95 3.90 2k4rA11 SER 49 HB3 0.15 -0.06 -0.33 -0.04 3.93 3.65 2k4rA11 PRO 50 HA 0.02 0.14 0.72 -0.51 4.44 4.81 2k4rA11 PRO 50 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 2k4rA11 PRO 50 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2k4rA11 PRO 50 HG2 -0.03 0.06 0.00 -0.04 2.03 2.03 2k4rA11 PRO 50 HG3 -0.05 0.10 0.05 -0.04 2.03 2.09 2k4rA11 PRO 50 HD2 0.04 0.11 0.10 -0.04 3.68 3.89 2k4rA11 PRO 50 HD3 -0.08 0.03 -0.06 -0.04 3.65 3.50 2k4rA11 ASP 51 H 0.09 0.22 0.01 -0.55 8.40 8.17 2k4rA11 ASP 51 HA 0.08 0.10 0.18 -0.75 4.63 4.24 2k4rA11 ASP 51 HB2 0.05 0.18 -0.12 -0.04 2.71 2.77 2k4rA11 ASP 51 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 2k4rA11 GLY 52 H 0.08 0.22 0.01 -0.55 8.43 8.19 2k4rA11 GLY 52 HA2 0.06 0.06 0.35 -0.51 4.01 3.98 2k4rA11 GLY 52 HA3 0.16 0.25 0.91 -0.51 4.01 4.82 2k4rA11 ALA 53 H 0.17 0.23 -0.20 -0.55 8.40 8.05 2k4rA11 ALA 53 HA 0.05 0.21 0.71 -0.75 4.34 4.56 2k4rA11 ALA 53 HB3 0.11 0.03 -0.04 -0.04 1.41 1.48 2k4rA11 GLY 54 H 0.09 -0.00 -0.19 -0.55 8.43 7.79 2k4rA11 GLY 54 HA2 0.08 0.04 0.19 -0.51 4.01 3.81 2k4rA11 GLY 54 HA3 0.05 0.09 0.40 -0.51 4.01 4.04 2k4rA11 ARG 55 H 0.18 0.04 -0.30 -0.55 8.46 7.83 2k4rA11 ARG 55 HA 0.14 0.17 0.63 -0.75 4.34 4.52 2k4rA11 ARG 55 HB2 0.06 0.21 -0.58 -0.04 1.90 1.55 2k4rA11 ARG 55 HB3 0.26 -0.09 -0.21 -0.04 1.80 1.73 2k4rA11 ARG 55 HG2 0.17 0.04 -0.13 -0.04 1.67 1.71 2k4rA11 ARG 55 HG3 0.07 0.08 0.02 -0.04 1.67 1.80 2k4rA11 ARG 55 HD2 -0.15 -0.09 -0.10 -0.04 3.22 2.84 2k4rA11 ARG 55 HD3 -0.02 -0.10 -0.04 -0.04 3.22 3.01 2k4rA11 PRO 56 HA 0.20 0.21 0.30 -0.51 4.44 4.64 2k4rA11 PRO 56 HB2 0.12 -0.03 -0.09 -0.04 2.28 2.23 2k4rA11 PRO 56 HB3 0.10 0.05 -0.22 -0.04 2.02 1.92 2k4rA11 PRO 56 HG2 0.10 0.07 0.02 -0.04 2.03 2.17 2k4rA11 PRO 56 HG3 0.11 0.07 -0.04 -0.04 2.03 2.13 2k4rA11 PRO 56 HD2 0.15 0.12 0.11 -0.04 3.68 4.02 2k4rA11 PRO 56 HD3 0.13 0.16 0.13 -0.04 3.65 4.03 2k4rA11 TRP 57 H 0.05 0.64 0.35 -0.55 7.97 8.47 2k4rA11 TRP 57 HA 0.11 -0.04 0.83 -0.75 4.62 4.76 2k4rA11 TRP 57 HB2 0.02 0.07 -0.08 -0.04 3.23 3.20 2k4rA11 TRP 57 HB3 0.02 -0.03 -0.16 -0.04 3.23 3.02 2k4rA11 TRP 57 HD1 0.09 0.18 0.10 -0.04 7.22 7.55 2k4rA11 TRP 57 HE1 -0.04 0.00 0.05 -0.04 10.20 10.16 2k4rA11 TRP 57 HE3 -0.22 0.04 -0.23 -0.04 7.59 7.14 2k4rA11 TRP 57 HZ2 -0.07 -0.03 -0.10 -0.04 7.44 7.20 2k4rA11 TRP 57 HZ3 -1.26 0.00 -0.12 -0.04 7.13 5.71 2k4rA11 TRP 57 HH2 -0.07 0.02 -0.03 -0.04 7.19 7.06 2k4rA11 CYS 58 H 0.23 0.54 0.31 -0.55 8.50 9.03 2k4rA11 CYS 58 HA -0.15 0.18 0.67 -0.75 4.58 4.52 2k4rA11 CYS 58 HB2 -0.51 0.10 -0.04 -0.04 2.97 2.47 2k4rA11 CYS 58 HB3 -0.02 -0.03 -0.23 -0.04 2.97 2.64 2k4rA11 PHE 59 H -1.08 0.23 0.08 -0.55 8.34 7.02 2k4rA11 PHE 59 HA -0.14 0.16 1.04 -0.75 4.62 4.92 2k4rA11 PHE 59 HB2 -0.79 0.02 0.03 -0.04 3.15 2.38 2k4rA11 PHE 59 HB3 -0.35 0.06 -0.17 -0.04 3.06 2.56 2k4rA11 PHE 59 HD2 -0.53 -0.02 -0.30 -0.04 7.28 6.39 2k4rA11 PHE 59 HE2 -0.84 0.00 -0.10 -0.04 7.38 6.41 2k4rA11 PHE 59 HZ 0.00 -0.00 -0.04 -0.04 7.32 7.23 2k4rA11 TYR 60 H -0.30 0.68 0.34 -0.55 8.29 8.46 2k4rA11 TYR 60 HA -0.10 0.15 0.82 -0.75 4.56 4.68 2k4rA11 TYR 60 HB2 -0.05 0.10 -0.25 -0.04 3.06 2.82 2k4rA11 TYR 60 HB3 -0.05 -0.07 -0.21 -0.04 2.98 2.61 2k4rA11 TYR 60 HD2 -0.05 -0.00 -0.32 -0.04 7.15 6.74 2k4rA11 TYR 60 HE2 -0.13 0.04 -0.32 -0.04 6.85 6.41 2k4rA11 ARG 61 H 0.05 0.58 0.21 -0.55 8.46 8.75 2k4rA11 ARG 61 HA 0.00 0.31 1.16 -0.75 4.34 5.05 2k4rA11 ARG 61 HB2 -0.04 -0.05 -0.02 -0.04 1.90 1.75 2k4rA11 ARG 61 HB3 -0.00 0.00 0.09 -0.04 1.80 1.84 2k4rA11 ARG 61 HG2 0.01 0.06 -0.13 -0.04 1.67 1.56 2k4rA11 ARG 61 HG3 -0.01 0.06 -0.10 -0.04 1.67 1.58 2k4rA11 ARG 61 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2k4rA11 ARG 61 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.11 2k4rA11 ASN 62 H 0.07 0.49 0.25 -0.55 8.53 8.79 2k4rA11 ASN 62 HA 0.06 0.27 0.69 -0.75 4.76 5.03 2k4rA11 ASN 62 HB2 0.05 -0.10 0.14 -0.04 2.88 2.93 2k4rA11 ASN 62 HB3 0.16 0.10 -0.03 -0.04 2.79 2.98 2k4rA11 ASN 62 HD21 0.18 0.07 -0.07 -0.04 7.03 7.16 2k4rA11 ASN 62 HD22 0.07 -0.01 -0.08 -0.04 7.74 7.68 2k4rA11 ALA 63 H 0.01 0.20 0.16 -0.55 8.40 8.22 2k4rA11 ALA 63 HA 0.01 0.19 0.37 -0.75 4.34 4.15 2k4rA11 ALA 63 HB3 -0.01 0.03 0.14 -0.04 1.41 1.53 2k4rA11 GLN 64 H 0.02 -0.06 -0.73 -0.55 8.47 7.16 2k4rA11 GLN 64 HA 0.01 0.26 0.87 -0.75 4.36 4.74 2k4rA11 GLN 64 HB2 0.02 -0.09 -0.02 -0.04 2.15 2.02 2k4rA11 GLN 64 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 2k4rA11 GLN 64 HG2 0.00 0.08 -0.04 -0.04 2.40 2.40 2k4rA11 GLN 64 HG3 0.01 -0.11 -0.15 -0.04 2.39 2.10 2k4rA11 GLN 64 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.84 2k4rA11 GLN 64 HE22 0.01 0.03 -0.04 -0.04 7.69 7.66 2k4rA11 GLY 65 H 0.02 0.34 -0.08 -0.55 8.43 8.16 2k4rA11 GLY 65 HA2 0.01 0.08 0.29 -0.51 4.01 3.88 2k4rA11 GLY 65 HA3 0.01 0.15 0.63 -0.51 4.01 4.29 2k4rA11 LYS 66 H 0.02 -0.13 -0.09 -0.55 8.42 7.67 2k4rA11 LYS 66 HA -0.00 0.24 0.80 -0.75 4.32 4.60 2k4rA11 LYS 66 HB2 0.02 -0.08 -0.03 -0.04 1.87 1.73 2k4rA11 LYS 66 HB3 -0.00 0.01 0.02 -0.04 1.79 1.78 2k4rA11 LYS 66 HG2 0.01 0.12 -0.19 -0.04 1.46 1.36 2k4rA11 LYS 66 HG3 0.02 -0.08 -0.22 -0.04 1.46 1.14 2k4rA11 LYS 66 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 2k4rA11 LYS 66 HD3 0.01 0.02 -0.04 -0.04 1.68 1.62 2k4rA11 LYS 66 HE2 0.01 0.05 -0.06 -0.04 2.99 2.95 2k4rA11 LYS 66 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2k4rA11 VAL 67 H -0.03 0.17 0.16 -0.55 8.24 7.99 2k4rA11 VAL 67 HA -0.13 0.39 1.08 -0.75 4.13 4.72 2k4rA11 VAL 67 HB -0.05 -0.05 0.15 -0.04 2.12 2.12 2k4rA11 VAL 67 HG13 -0.11 0.01 -0.25 -0.04 0.97 0.58 2k4rA11 VAL 67 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.66 2k4rA11 ASP 68 H -0.55 0.61 0.27 -0.55 8.40 8.19 2k4rA11 ASP 68 HA 0.03 0.11 0.85 -0.75 4.63 4.87 2k4rA11 ASP 68 HB2 -0.61 0.00 -0.03 -0.04 2.71 2.03 2k4rA11 ASP 68 HB3 -0.35 0.09 0.09 -0.04 2.70 2.50 2k4rA11 TRP 69 H -0.10 0.14 0.15 -0.55 7.97 7.60 2k4rA11 TRP 69 HA -0.39 0.22 1.14 -0.75 4.62 4.84 2k4rA11 TRP 69 HB2 -0.28 0.03 -0.05 -0.04 3.23 2.89 2k4rA11 TRP 69 HB3 -1.31 0.00 -0.06 -0.04 3.23 1.83 2k4rA11 TRP 69 HD1 0.11 0.00 -0.25 -0.04 7.22 7.04 2k4rA11 TRP 69 HE1 -0.05 0.35 -0.16 -0.04 10.20 10.29 2k4rA11 TRP 69 HE3 -0.62 0.00 -0.33 -0.04 7.59 6.60 2k4rA11 TRP 69 HZ2 -0.16 0.06 -0.00 -0.04 7.44 7.30 2k4rA11 TRP 69 HZ3 -1.68 -0.03 -0.12 -0.04 7.13 5.26 2k4rA11 TRP 69 HH2 -0.22 0.01 -0.03 -0.04 7.19 6.91 2k4rA11 GLY 70 H 0.27 0.78 0.38 -0.55 8.43 9.32 2k4rA11 GLY 70 HA2 -0.20 0.13 0.74 -0.51 4.01 4.17 2k4rA11 GLY 70 HA3 0.18 0.04 0.23 -0.51 4.01 3.95 2k4rA11 TYR 71 H 0.11 0.15 0.11 -0.55 8.29 8.11 2k4rA11 TYR 71 HA 0.34 0.17 0.66 -0.75 4.56 4.97 2k4rA11 TYR 71 HB2 0.07 -0.12 0.10 -0.04 3.06 3.07 2k4rA11 TYR 71 HB3 0.13 0.06 -0.05 -0.04 2.98 3.07 2k4rA11 TYR 71 HD2 0.11 0.05 -0.10 -0.04 7.15 7.16 2k4rA11 TYR 71 HE2 0.06 0.02 -0.06 -0.04 6.85 6.83 2k4rA11 CYS 72 H 0.31 0.69 0.35 -0.55 8.50 9.30 2k4rA11 CYS 72 HA 0.11 -0.02 0.58 -0.75 4.58 4.49 2k4rA11 CYS 72 HB2 0.12 0.06 0.04 -0.04 2.97 3.16 2k4rA11 CYS 72 HB3 0.07 -0.07 0.14 -0.04 2.97 3.08 2k4rA11 ASP 73 H 0.15 0.50 -0.89 -0.55 8.40 7.61 2k4rA11 ASP 73 HA 0.08 0.25 0.69 -0.75 4.63 4.90 2k4rA11 ASP 73 HB2 0.08 0.11 -0.06 -0.04 2.71 2.79 2k4rA11 ASP 73 HB3 0.07 -0.13 0.10 -0.04 2.70 2.70 2k4rA11 CYS 74 H 0.03 -0.16 0.09 -0.55 8.50 7.91 2k4rA11 CYS 74 HA 0.01 0.04 0.29 -0.75 4.58 4.17 2k4rA11 CYS 74 HB2 0.02 0.32 0.05 -0.04 2.97 3.32 2k4rA11 CYS 74 HB3 0.01 0.05 -0.06 -0.04 2.97 2.93 2k4rA11 GLY 75 H -0.00 0.14 0.17 -0.55 8.43 8.20 2k4rA11 GLY 75 HA2 -0.02 0.29 0.89 -0.51 4.01 4.66 2k4rA11 GLY 75 HA3 -0.01 0.11 0.32 -0.51 4.01 3.92 2k4rA11 GLN 76 H -0.01 -0.15 0.05 -0.55 8.47 7.81 2k4rA11 GLN 76 HA -0.05 0.26 0.74 -0.75 4.36 4.56 2k4rA11 GLN 76 HB2 -0.04 -0.13 0.08 -0.04 2.15 2.02 2k4rA11 GLN 76 HB3 -0.14 0.07 0.11 -0.04 2.02 2.03 2k4rA11 GLN 76 HG2 -0.09 -0.07 -0.03 -0.04 2.40 2.16 2k4rA11 GLN 76 HG3 -0.27 0.04 0.01 -0.04 2.39 2.13 2k4rA11 GLN 76 HE21 -0.13 0.02 0.00 -0.04 6.97 6.83 2k4rA11 GLN 76 HE22 -0.19 0.03 -0.01 -0.04 7.69 7.48 2k4rA11 GLY 77 H -0.01 -0.01 -0.40 -0.55 8.43 7.47 2k4rA11 GLY 77 HA2 -0.03 0.08 0.09 -0.51 4.01 3.64 2k4rA11 GLY 77 HA3 -0.03 0.16 0.12 -0.51 4.01 3.75