============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 7 0.900 -2.771 6.081 -4.602 -99.200 -91.000 TRP 10 1.040 -1.052 -4.115 -0.279 -99.200 -91.000 TRP6 10 1.020 -0.323 -6.347 0.206 -99.200 -91.000 TRP 14 1.040 -12.041 -18.408 -1.862 -99.200 -91.000 TRP6 14 1.020 -12.632 -18.879 0.412 -99.200 -91.000 TYR 22 0.840 -5.317 -14.137 -1.326 -99.200 -91.000 TYR 23 0.840 -6.001 -8.749 3.636 -99.200 -91.000 PHE 24 1.000 -2.052 -11.079 -6.395 -99.200 -91.000 PHE 27 1.000 2.355 -0.710 -8.214 -99.200 -91.000 TRP 33 1.040 -1.102 -16.027 4.011 -99.200 -91.000 TRP6 33 1.020 -2.266 -16.966 2.139 -99.200 -91.000 HIS 41 0.900 7.433 8.728 2.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx8A9 LEU 1 H 0.07 0.00 0.05 -0.55 8.37 7.94 2jx8A9 LEU 1 HA 0.04 -0.04 0.20 -0.75 4.35 3.80 2jx8A9 LEU 1 HB2 0.09 0.01 0.08 -0.04 1.64 1.78 2jx8A9 LEU 1 HB3 0.12 -0.04 -0.09 -0.04 1.64 1.59 2jx8A9 LEU 1 HG 0.16 0.03 0.02 -0.04 1.64 1.80 2jx8A9 LEU 1 HD13 0.12 0.03 -0.03 -0.04 0.93 1.02 2jx8A9 LEU 1 HD23 0.20 -0.01 -0.10 -0.04 0.89 0.93 2jx8A9 PRO 2 HA 0.03 0.19 0.47 -0.51 4.44 4.61 2jx8A9 PRO 2 HB2 0.01 -0.09 0.10 -0.04 2.28 2.25 2jx8A9 PRO 2 HB3 0.01 0.13 0.13 -0.04 2.02 2.25 2jx8A9 PRO 2 HG2 -0.00 -0.12 0.05 -0.04 2.03 1.92 2jx8A9 PRO 2 HG3 -0.01 0.15 0.08 -0.04 2.03 2.20 2jx8A9 PRO 2 HD2 -0.00 0.06 0.16 -0.04 3.68 3.86 2jx8A9 PRO 2 HD3 0.01 0.24 0.15 -0.04 3.65 4.00 2jx8A9 GLU 3 H 0.03 0.21 0.16 -0.55 8.60 8.45 2jx8A9 GLU 3 HA 0.08 0.10 0.32 -0.75 4.29 4.03 2jx8A9 GLU 3 HB2 0.03 0.04 0.16 -0.04 2.09 2.27 2jx8A9 GLU 3 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 2jx8A9 GLU 3 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 2jx8A9 GLU 3 HG3 0.10 -0.02 0.07 -0.04 2.34 2.45 2jx8A9 GLU 4 H 0.02 -0.01 -0.60 -0.55 8.60 7.46 2jx8A9 GLU 4 HA 0.01 0.09 0.31 -0.75 4.29 3.94 2jx8A9 GLU 4 HB2 -0.00 -0.07 0.02 -0.04 2.09 2.00 2jx8A9 GLU 4 HB3 -0.00 0.05 -0.13 -0.04 1.99 1.87 2jx8A9 GLU 4 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 2jx8A9 GLU 4 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 2jx8A9 LEU 5 H 0.05 0.21 -0.18 -0.55 8.37 7.90 2jx8A9 LEU 5 HA 0.18 0.09 0.44 -0.75 4.35 4.30 2jx8A9 LEU 5 HB2 0.05 0.04 0.03 -0.04 1.64 1.72 2jx8A9 LEU 5 HB3 0.12 -0.03 -0.12 -0.04 1.64 1.58 2jx8A9 LEU 5 HG -0.07 -0.06 -0.15 -0.04 1.64 1.31 2jx8A9 LEU 5 HD13 -0.19 0.04 -0.07 -0.04 0.93 0.67 2jx8A9 LEU 5 HD23 -0.41 0.00 -0.26 -0.04 0.89 0.18 2jx8A9 VAL 6 H 0.13 0.48 -0.19 -0.55 8.24 8.11 2jx8A9 VAL 6 HA 0.16 0.13 0.30 -0.75 4.13 3.97 2jx8A9 VAL 6 HB 0.13 -0.03 0.00 -0.04 2.12 2.18 2jx8A9 VAL 6 HG13 0.09 0.01 -0.08 -0.04 0.97 0.94 2jx8A9 VAL 6 HG23 0.10 -0.04 -0.16 -0.04 0.95 0.81 2jx8A9 HIS 7 H 0.23 0.41 -0.52 -0.55 8.41 7.98 2jx8A9 HIS 7 HA 0.06 0.03 0.37 -0.75 4.63 4.34 2jx8A9 HIS 7 HB2 0.04 0.34 0.16 -0.04 3.26 3.77 2jx8A9 HIS 7 HB3 0.03 -0.00 -0.03 -0.04 3.20 3.16 2jx8A9 HIS 7 HD2 0.04 -0.04 -0.02 -0.04 6.97 6.91 2jx8A9 HIS 7 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.70 2jx8A9 ALA 8 H 0.20 0.25 -0.23 -0.55 8.40 8.07 2jx8A9 ALA 8 HA -0.13 0.04 0.41 -0.75 4.34 3.90 2jx8A9 ALA 8 HB3 0.24 -0.02 0.11 -0.04 1.41 1.70 2jx8A9 GLY 9 H 0.13 0.34 -0.37 -0.55 8.43 7.99 2jx8A9 GLY 9 HA2 0.07 0.14 0.25 -0.51 4.01 3.95 2jx8A9 GLY 9 HA3 0.05 0.05 0.87 -0.51 4.01 4.48 2jx8A9 TRP 10 H 0.25 0.23 0.01 -0.55 7.97 7.91 2jx8A9 TRP 10 HA -0.00 0.03 0.29 -0.75 4.62 4.19 2jx8A9 TRP 10 HB2 0.04 0.02 -0.12 -0.04 3.23 3.12 2jx8A9 TRP 10 HB3 0.08 -0.04 -0.13 -0.04 3.23 3.10 2jx8A9 TRP 10 HD1 -0.01 0.08 0.02 -0.04 7.22 7.27 2jx8A9 TRP 10 HE1 -0.06 0.07 -0.03 -0.04 10.20 10.14 2jx8A9 TRP 10 HE3 0.05 -0.07 -0.33 -0.04 7.59 7.20 2jx8A9 TRP 10 HZ2 -0.07 0.05 -0.01 -0.04 7.44 7.37 2jx8A9 TRP 10 HZ3 -0.04 0.04 -0.26 -0.04 7.13 6.83 2jx8A9 TRP 10 HH2 -0.09 0.00 -0.06 -0.04 7.19 7.01 2jx8A9 GLU 11 H 0.34 0.07 0.03 -0.55 8.60 8.49 2jx8A9 GLU 11 HA 0.12 0.06 0.55 -0.75 4.29 4.26 2jx8A9 GLU 11 HB2 0.06 0.00 -0.07 -0.04 2.09 2.04 2jx8A9 GLU 11 HB3 0.09 0.17 -0.17 -0.04 1.99 2.04 2jx8A9 GLU 11 HG2 0.12 0.15 -0.00 -0.04 2.34 2.57 2jx8A9 GLU 11 HG3 0.15 -0.22 0.31 -0.04 2.34 2.54 2jx8A9 LYS 12 H 0.00 0.14 0.10 -0.55 8.42 8.10 2jx8A9 LYS 12 HA -0.51 0.32 0.75 -0.75 4.32 4.13 2jx8A9 LYS 12 HB2 -0.14 -0.08 0.15 -0.04 1.87 1.76 2jx8A9 LYS 12 HB3 -0.10 -0.00 0.21 -0.04 1.79 1.86 2jx8A9 LYS 12 HG2 -0.41 0.13 0.07 -0.04 1.46 1.21 2jx8A9 LYS 12 HG3 -0.80 -0.05 0.01 -0.04 1.46 0.57 2jx8A9 LYS 12 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.58 2jx8A9 LYS 12 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 2jx8A9 LYS 12 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.88 2jx8A9 LYS 12 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 2jx8A9 CYS 13 H -0.50 0.24 0.22 -0.55 8.50 7.91 2jx8A9 CYS 13 HA 0.02 0.21 0.83 -0.75 4.58 4.89 2jx8A9 CYS 13 HB2 -0.21 -0.01 -0.09 -0.04 2.97 2.62 2jx8A9 CYS 13 HB3 0.05 -0.04 0.03 -0.04 2.97 2.97 2jx8A9 TRP 14 H 0.30 0.18 0.06 -0.55 7.97 7.96 2jx8A9 TRP 14 HA 0.23 0.19 0.77 -0.75 4.62 5.06 2jx8A9 TRP 14 HB2 0.06 0.02 -0.11 -0.04 3.23 3.16 2jx8A9 TRP 14 HB3 0.06 -0.03 0.12 -0.04 3.23 3.34 2jx8A9 TRP 14 HD1 0.05 -0.10 -0.23 -0.04 7.22 6.90 2jx8A9 TRP 14 HE1 0.03 -0.00 -0.18 -0.04 10.20 10.01 2jx8A9 TRP 14 HE3 0.07 -0.02 -0.19 -0.04 7.59 7.41 2jx8A9 TRP 14 HZ2 0.02 0.03 -0.21 -0.04 7.44 7.24 2jx8A9 TRP 14 HZ3 0.05 0.00 -0.03 -0.04 7.13 7.11 2jx8A9 TRP 14 HH2 0.03 0.06 -0.09 -0.04 7.19 7.15 2jx8A9 SER 15 H -0.01 0.50 0.17 -0.55 8.46 8.57 2jx8A9 SER 15 HA -0.01 0.02 0.48 -0.75 4.49 4.22 2jx8A9 SER 15 HB2 -1.09 0.06 0.02 -0.04 3.95 2.90 2jx8A9 SER 15 HB3 -0.42 0.15 0.15 -0.04 3.93 3.77 2jx8A9 ARG 16 H 0.06 0.21 0.24 -0.55 8.46 8.41 2jx8A9 ARG 16 HA 0.25 0.10 0.36 -0.75 4.34 4.30 2jx8A9 ARG 16 HB2 0.11 -0.00 0.21 -0.04 1.90 2.18 2jx8A9 ARG 16 HB3 0.08 0.04 -0.01 -0.04 1.80 1.87 2jx8A9 ARG 16 HG2 0.32 0.03 0.04 -0.04 1.67 2.01 2jx8A9 ARG 16 HG3 0.13 0.00 0.03 -0.04 1.67 1.80 2jx8A9 ARG 16 HD2 0.27 0.01 0.09 -0.04 3.22 3.56 2jx8A9 ARG 16 HD3 0.16 0.01 0.01 -0.04 3.22 3.36 2jx8A9 ARG 17 H -0.03 0.04 -0.11 -0.55 8.46 7.81 2jx8A9 ARG 17 HA -0.01 0.09 0.37 -0.75 4.34 4.03 2jx8A9 ARG 17 HB2 -0.02 -0.05 0.11 -0.04 1.90 1.89 2jx8A9 ARG 17 HB3 -0.03 0.03 -0.01 -0.04 1.80 1.75 2jx8A9 ARG 17 HG2 -0.01 0.04 -0.03 -0.04 1.67 1.62 2jx8A9 ARG 17 HG3 -0.01 0.01 0.05 -0.04 1.67 1.69 2jx8A9 ARG 17 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2jx8A9 ARG 17 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2jx8A9 GLU 18 H -0.13 -0.01 -0.29 -0.55 8.60 7.62 2jx8A9 GLU 18 HA -0.15 0.09 0.46 -0.75 4.29 3.93 2jx8A9 GLU 18 HB2 -0.11 -0.12 0.05 -0.04 2.09 1.86 2jx8A9 GLU 18 HB3 -0.28 0.06 -0.10 -0.04 1.99 1.62 2jx8A9 GLU 18 HG2 -0.08 -0.05 -0.04 -0.04 2.34 2.13 2jx8A9 GLU 18 HG3 -0.67 0.02 -0.02 -0.04 2.34 1.62 2jx8A9 ASN 19 H -0.20 0.11 -0.61 -0.55 8.53 7.28 2jx8A9 ASN 19 HA -0.00 -0.04 0.28 -0.75 4.76 4.24 2jx8A9 ASN 19 HB2 0.01 0.04 -0.17 -0.04 2.88 2.71 2jx8A9 ASN 19 HB3 -0.08 0.25 0.01 -0.04 2.79 2.94 2jx8A9 ASN 19 HD21 0.18 0.03 0.03 -0.04 7.03 7.22 2jx8A9 ASN 19 HD22 0.21 -0.07 0.03 -0.04 7.74 7.87 2jx8A9 ARG 20 H -1.16 0.35 -0.04 -0.55 8.46 7.05 2jx8A9 ARG 20 HA -1.72 0.03 0.41 -0.75 4.34 2.31 2jx8A9 ARG 20 HB2 -0.22 0.02 0.11 -0.04 1.90 1.76 2jx8A9 ARG 20 HB3 -0.32 0.22 -0.10 -0.04 1.80 1.56 2jx8A9 ARG 20 HG2 -0.34 0.11 -0.25 -0.04 1.67 1.15 2jx8A9 ARG 20 HG3 -0.41 -0.24 -0.40 -0.04 1.67 0.58 2jx8A9 ARG 20 HD2 0.16 -0.16 -0.26 -0.04 3.22 2.93 2jx8A9 ARG 20 HD3 0.01 0.25 -0.07 -0.04 3.22 3.37 2jx8A9 PRO 21 HA 0.24 0.19 0.82 -0.51 4.44 5.18 2jx8A9 PRO 21 HB2 0.13 0.03 0.03 -0.04 2.28 2.42 2jx8A9 PRO 21 HB3 0.36 -0.01 0.01 -0.04 2.02 2.34 2jx8A9 PRO 21 HG2 0.17 0.04 0.04 -0.04 2.03 2.24 2jx8A9 PRO 21 HG3 0.36 0.02 0.05 -0.04 2.03 2.41 2jx8A9 PRO 21 HD2 0.01 0.14 0.21 -0.04 3.68 4.01 2jx8A9 PRO 21 HD3 0.05 0.13 0.22 -0.04 3.65 4.01 2jx8A9 TYR 22 H -0.02 0.42 0.28 -0.55 8.29 8.42 2jx8A9 TYR 22 HA 0.22 0.10 0.26 -0.75 4.56 4.38 2jx8A9 TYR 22 HB2 0.02 0.28 0.27 -0.04 3.06 3.59 2jx8A9 TYR 22 HB3 0.55 0.27 -0.24 -0.04 2.98 3.52 2jx8A9 TYR 22 HD2 -0.17 0.06 -0.15 -0.04 7.15 6.84 2jx8A9 TYR 22 HE2 0.04 -0.04 -0.37 -0.04 6.85 6.44 2jx8A9 TYR 23 H 0.28 0.43 -0.16 -0.55 8.29 8.29 2jx8A9 TYR 23 HA -0.10 0.23 0.81 -0.75 4.56 4.75 2jx8A9 TYR 23 HB2 0.06 -0.10 -0.10 -0.04 3.06 2.88 2jx8A9 TYR 23 HB3 0.24 -0.03 -0.15 -0.04 2.98 3.00 2jx8A9 TYR 23 HD2 0.03 -0.08 -0.45 -0.04 7.15 6.62 2jx8A9 TYR 23 HE2 0.02 0.11 -0.19 -0.04 6.85 6.76 2jx8A9 PHE 24 H 0.06 0.51 0.18 -0.55 8.34 8.54 2jx8A9 PHE 24 HA 0.02 0.33 0.99 -0.75 4.62 5.21 2jx8A9 PHE 24 HB2 0.05 -0.02 -0.10 -0.04 3.15 3.04 2jx8A9 PHE 24 HB3 -0.13 0.01 0.14 -0.04 3.06 3.04 2jx8A9 PHE 24 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.15 2jx8A9 PHE 24 HE2 -0.04 0.02 -0.10 -0.04 7.38 7.22 2jx8A9 PHE 24 HZ -0.04 0.00 -0.07 -0.04 7.32 7.17 2jx8A9 ASN 25 H -0.84 0.41 -0.05 -0.55 8.53 7.50 2jx8A9 ASN 25 HA -0.95 0.18 0.34 -0.75 4.76 3.58 2jx8A9 ASN 25 HB2 -2.30 0.03 0.02 -0.04 2.88 0.59 2jx8A9 ASN 25 HB3 -0.92 -0.30 0.17 -0.04 2.79 1.70 2jx8A9 ASN 25 HD21 -0.48 0.22 -0.04 -0.04 7.03 6.69 2jx8A9 ASN 25 HD22 -0.50 -0.10 0.05 -0.04 7.74 7.14 2jx8A9 ARG 26 H -0.31 0.71 0.30 -0.55 8.46 8.62 2jx8A9 ARG 26 HA -0.20 0.04 0.35 -0.75 4.34 3.77 2jx8A9 ARG 26 HB2 0.03 -0.03 0.13 -0.04 1.90 1.99 2jx8A9 ARG 26 HB3 0.09 0.05 0.15 -0.04 1.80 2.04 2jx8A9 ARG 26 HG2 -0.07 0.22 0.24 -0.04 1.67 2.02 2jx8A9 ARG 26 HG3 -0.10 0.01 -0.29 -0.04 1.67 1.25 2jx8A9 ARG 26 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.11 2jx8A9 ARG 26 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 2jx8A9 PHE 27 H -0.25 -0.05 -0.61 -0.55 8.34 6.88 2jx8A9 PHE 27 HA -0.16 0.15 0.66 -0.75 4.62 4.52 2jx8A9 PHE 27 HB2 -0.25 0.11 0.28 -0.04 3.15 3.25 2jx8A9 PHE 27 HB3 -0.26 -0.11 0.09 -0.04 3.06 2.74 2jx8A9 PHE 27 HD2 -0.11 0.01 -0.07 -0.04 7.28 7.07 2jx8A9 PHE 27 HE2 -0.07 -0.02 0.02 -0.04 7.38 7.26 2jx8A9 PHE 27 HZ -0.05 -0.04 0.02 -0.04 7.32 7.20 2jx8A9 THR 28 H -0.28 0.00 -0.02 -0.55 8.28 7.44 2jx8A9 THR 28 HA -0.05 0.25 0.79 -0.75 4.39 4.62 2jx8A9 THR 28 HB -0.09 0.04 0.15 -0.04 4.32 4.38 2jx8A9 THR 28 HG23 -0.09 0.02 -0.07 -0.04 1.22 1.04 2jx8A9 ASN 29 H -0.34 0.23 -0.34 -0.55 8.53 7.53 2jx8A9 ASN 29 HA -0.47 0.03 0.24 -0.75 4.76 3.81 2jx8A9 ASN 29 HB2 -0.08 -0.01 -0.28 -0.04 2.88 2.47 2jx8A9 ASN 29 HB3 -0.09 0.19 -0.06 -0.04 2.79 2.79 2jx8A9 ASN 29 HD21 0.16 -0.05 0.04 -0.04 7.03 7.13 2jx8A9 ASN 29 HD22 0.03 0.03 0.33 -0.04 7.74 8.09 2jx8A9 GLN 30 H -0.50 -0.12 -0.64 -0.55 8.47 6.66 2jx8A9 GLN 30 HA -0.13 0.11 0.38 -0.75 4.36 3.97 2jx8A9 GLN 30 HB2 -0.52 -0.06 0.06 -0.04 2.15 1.59 2jx8A9 GLN 30 HB3 -0.34 -0.09 -0.06 -0.04 2.02 1.50 2jx8A9 GLN 30 HG2 0.08 -0.03 0.03 -0.04 2.40 2.44 2jx8A9 GLN 30 HG3 -0.05 0.12 0.03 -0.04 2.39 2.45 2jx8A9 GLN 30 HE21 0.14 0.01 0.01 -0.04 6.97 7.09 2jx8A9 GLN 30 HE22 0.20 0.01 0.01 -0.04 7.69 7.87 2jx8A9 SER 31 H -0.03 0.14 0.07 -0.55 8.46 8.09 2jx8A9 SER 31 HA 0.13 0.21 0.91 -0.75 4.49 4.99 2jx8A9 SER 31 HB2 -0.17 -0.00 0.12 -0.04 3.95 3.85 2jx8A9 SER 31 HB3 0.16 0.10 -0.15 -0.04 3.93 4.00 2jx8A9 LEU 32 H 0.20 0.35 0.16 -0.55 8.37 8.53 2jx8A9 LEU 32 HA -0.36 0.16 0.65 -0.75 4.35 4.05 2jx8A9 LEU 32 HB2 0.08 0.01 0.11 -0.04 1.64 1.80 2jx8A9 LEU 32 HB3 -0.08 -0.11 0.24 -0.04 1.64 1.65 2jx8A9 LEU 32 HG 0.49 -0.07 -0.03 -0.04 1.64 1.99 2jx8A9 LEU 32 HD13 -0.19 0.03 0.03 -0.04 0.93 0.76 2jx8A9 LEU 32 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 2jx8A9 TRP 33 H 0.08 0.09 0.21 -0.55 7.97 7.80 2jx8A9 TRP 33 HA 0.32 0.17 0.86 -0.75 4.62 5.21 2jx8A9 TRP 33 HB2 0.08 -0.02 0.02 -0.04 3.23 3.27 2jx8A9 TRP 33 HB3 0.10 0.06 0.15 -0.04 3.23 3.50 2jx8A9 TRP 33 HD1 0.05 -0.03 -0.05 -0.04 7.22 7.15 2jx8A9 TRP 33 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.17 2jx8A9 TRP 33 HE3 0.10 0.05 0.11 -0.04 7.59 7.82 2jx8A9 TRP 33 HZ2 -0.04 -0.03 -0.02 -0.04 7.44 7.31 2jx8A9 TRP 33 HZ3 -0.49 -0.05 -0.10 -0.04 7.13 6.44 2jx8A9 TRP 33 HH2 -0.27 -0.09 -0.04 -0.04 7.19 6.75 2jx8A9 GLU 34 H 0.06 0.01 0.13 -0.55 8.60 8.25 2jx8A9 GLU 34 HA 0.20 0.14 0.61 -0.75 4.29 4.49 2jx8A9 GLU 34 HB2 0.08 -0.09 -0.28 -0.04 2.09 1.76 2jx8A9 GLU 34 HB3 -0.11 0.09 -0.10 -0.04 1.99 1.82 2jx8A9 GLU 34 HG2 0.10 -0.01 0.16 -0.04 2.34 2.54 2jx8A9 GLU 34 HG3 0.10 0.04 -0.02 -0.04 2.34 2.42 2jx8A9 MET 35 H -0.56 0.12 0.06 -0.55 8.47 7.55 2jx8A9 MET 35 HA -1.45 -0.02 0.32 -0.75 4.52 2.61 2jx8A9 MET 35 HB2 -0.23 -0.04 0.17 -0.04 2.15 2.00 2jx8A9 MET 35 HB3 -0.27 0.11 0.03 -0.04 2.03 1.86 2jx8A9 MET 35 HG2 0.02 -0.02 0.05 -0.04 2.63 2.64 2jx8A9 MET 35 HG3 0.19 -0.01 0.06 -0.04 2.56 2.76 2jx8A9 MET 35 HE3 -0.01 0.00 0.03 -0.04 2.10 2.08 2jx8A9 PRO 36 HA -0.49 0.12 0.49 -0.51 4.44 4.04 2jx8A9 PRO 36 HB2 -1.02 0.08 0.15 -0.04 2.28 1.45 2jx8A9 PRO 36 HB3 -1.21 0.00 0.13 -0.04 2.02 0.90 2jx8A9 PRO 36 HG2 -1.76 0.02 -0.06 -0.04 2.03 0.19 2jx8A9 PRO 36 HG3 -3.34 -0.03 -0.02 -0.04 2.03 -1.40 2jx8A9 PRO 36 HD2 -0.67 0.03 0.11 -0.04 3.68 3.11 2jx8A9 PRO 36 HD3 -1.07 0.10 0.06 -0.04 3.65 2.70 2jx8A9 VAL 37 H -0.32 0.13 0.18 -0.55 8.24 7.67 2jx8A9 VAL 37 HA -0.18 0.21 0.86 -0.75 4.13 4.26 2jx8A9 VAL 37 HB -0.11 -0.01 0.02 -0.04 2.12 1.98 2jx8A9 VAL 37 HG13 -0.07 -0.00 0.05 -0.04 0.97 0.90 2jx8A9 VAL 37 HG23 -0.14 0.02 -0.17 -0.04 0.95 0.61 2jx8A9 LEU 38 H -0.07 0.27 0.18 -0.55 8.37 8.20 2jx8A9 LEU 38 HA -0.00 0.11 0.51 -0.75 4.35 4.22 2jx8A9 LEU 38 HB2 -0.04 0.05 -0.64 -0.04 1.64 0.97 2jx8A9 LEU 38 HB3 -0.01 -0.04 -0.22 -0.04 1.64 1.33 2jx8A9 LEU 38 HG 0.06 0.01 0.15 -0.04 1.64 1.81 2jx8A9 LEU 38 HD13 0.15 0.09 0.00 -0.04 0.93 1.13 2jx8A9 LEU 38 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.80 2jx8A9 GLY 39 H 0.03 0.25 0.05 -0.55 8.43 8.21 2jx8A9 GLY 39 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 2jx8A9 GLY 39 HA3 -0.01 0.21 0.87 -0.51 4.01 4.57 2jx8A9 GLN 40 H 0.01 0.05 -0.24 -0.55 8.47 7.74 2jx8A9 GLN 40 HA 0.00 0.02 0.45 -0.75 4.36 4.08 2jx8A9 GLN 40 HB2 0.02 0.00 0.11 -0.04 2.15 2.24 2jx8A9 GLN 40 HB3 0.01 0.14 0.00 -0.04 2.02 2.13 2jx8A9 GLN 40 HG2 -0.02 0.01 -0.12 -0.04 2.40 2.23 2jx8A9 GLN 40 HG3 -0.01 -0.05 -0.09 -0.04 2.39 2.19 2jx8A9 GLN 40 HE21 -0.02 0.01 -0.06 -0.04 6.97 6.85 2jx8A9 GLN 40 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.59 2jx8A9 HIS 41 H 0.08 0.16 0.23 -0.55 8.41 8.33 2jx8A9 HIS 41 HA -0.01 0.05 0.38 -0.75 4.63 4.30 2jx8A9 HIS 41 HB2 -0.01 -0.06 0.18 -0.04 3.26 3.33 2jx8A9 HIS 41 HB3 -0.01 0.01 0.00 -0.04 3.20 3.16 2jx8A9 HIS 41 HD2 -0.01 -0.00 -0.17 -0.04 6.97 6.74 2jx8A9 HIS 41 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2jx8A9 ASP 42 H 0.08 -0.03 -0.18 -0.55 8.40 7.72 2jx8A9 ASP 42 HA 0.03 0.24 0.80 -0.75 4.63 4.94 2jx8A9 ASP 42 HB2 0.05 -0.05 -0.06 -0.04 2.71 2.61 2jx8A9 ASP 42 HB3 0.02 0.11 0.08 -0.04 2.70 2.88 2jx8A9 VAL 43 H 0.01 0.12 0.11 -0.55 8.24 7.93 2jx8A9 VAL 43 HA 0.01 0.16 0.68 -0.75 4.13 4.23 2jx8A9 VAL 43 HB 0.01 0.01 -0.02 -0.04 2.12 2.08 2jx8A9 VAL 43 HG13 0.00 0.00 -0.01 -0.04 0.97 0.92 2jx8A9 VAL 43 HG23 0.01 0.03 -0.07 -0.04 0.95 0.87 2jx8A9 ILE 44 H 0.00 0.15 0.09 -0.55 8.25 7.94 2jx8A9 ILE 44 HA -0.00 0.08 0.45 -0.75 4.18 3.95 2jx8A9 ILE 44 HB -0.00 0.01 0.23 -0.04 1.89 2.09 2jx8A9 ILE 44 HG12 -0.01 0.03 -0.03 -0.04 1.49 1.44 2jx8A9 ILE 44 HG13 -0.00 -0.02 0.05 -0.04 1.21 1.20 2jx8A9 ILE 44 HG23 -0.01 -0.03 -0.06 -0.04 0.93 0.79 2jx8A9 ILE 44 HD13 -0.01 0.01 0.02 -0.04 0.88 0.85 2jx8A9 SER 45 H -0.00 0.28 0.15 -0.55 8.46 8.34 2jx8A9 SER 45 HA 0.00 0.11 0.64 -0.75 4.49 4.49 2jx8A9 SER 45 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 2jx8A9 SER 45 HB3 0.00 0.06 0.24 -0.04 3.93 4.19 2jx8A9 ASP 46 H -0.00 0.15 -0.57 -0.55 8.40 7.43 2jx8A9 ASP 46 HA -0.00 0.01 0.29 -0.75 4.63 4.17 2jx8A9 ASP 46 HB2 -0.00 0.21 -0.41 -0.04 2.71 2.47 2jx8A9 ASP 46 HB3 -0.00 0.02 0.02 -0.04 2.70 2.70 2jx8A9 PRO 47 HA -0.01 0.11 0.24 -0.51 4.44 4.27 2jx8A9 PRO 47 HB2 -0.01 0.04 0.06 -0.04 2.28 2.34 2jx8A9 PRO 47 HB3 -0.01 0.01 0.04 -0.04 2.02 2.02 2jx8A9 PRO 47 HG2 -0.00 0.05 0.06 -0.04 2.03 2.10 2jx8A9 PRO 47 HG3 -0.01 0.03 0.05 -0.04 2.03 2.07 2jx8A9 PRO 47 HD2 -0.00 0.12 0.15 -0.04 3.68 3.91 2jx8A9 PRO 47 HD3 -0.01 0.08 0.11 -0.04 3.65 3.80