============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 13 0.840 -68.678 180.271 144.775 -99.200 -91.000 TYR 31 0.840 -78.355 178.389 148.282 -99.200 -91.000 TRP 34 1.040 -73.730 185.645 154.412 -99.200 -91.000 TRP6 34 1.020 -75.510 186.144 155.899 -99.200 -91.000 HIS 38 0.900 -84.469 183.322 148.480 -99.200 -91.000 HIS 41 0.900 -78.487 181.570 144.439 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j0161 LEU 9 HA -0.01 -0.07 0.17 -0.75 4.35 3.69 2j0161 LEU 9 HB2 -0.01 -0.12 -0.10 -0.04 1.64 1.37 2j0161 LEU 9 HB3 -0.01 0.01 -0.23 -0.04 1.64 1.37 2j0161 LEU 9 HG -0.00 0.02 -0.04 -0.04 1.64 1.57 2j0161 LEU 9 HD13 -0.00 -0.04 -0.04 -0.04 0.93 0.81 2j0161 LEU 9 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 2j0161 LEU 10 H -0.01 0.09 0.04 -0.55 8.37 7.94 2j0161 LEU 10 HA -0.02 0.21 0.63 -0.75 4.35 4.42 2j0161 LEU 10 HB2 -0.02 -0.05 0.21 -0.04 1.64 1.75 2j0161 LEU 10 HB3 -0.02 0.07 0.06 -0.04 1.64 1.71 2j0161 LEU 10 HG -0.02 -0.02 0.04 -0.04 1.64 1.60 2j0161 LEU 10 HD13 -0.01 0.02 -0.04 -0.04 0.93 0.86 2j0161 LEU 10 HD23 -0.01 -0.04 0.06 -0.04 0.89 0.86 2j0161 LEU 11 H -0.02 0.32 -0.05 -0.55 8.37 8.08 2j0161 LEU 11 HA -0.00 0.25 0.76 -0.75 4.35 4.60 2j0161 LEU 11 HB2 -0.02 -0.10 -0.09 -0.04 1.64 1.39 2j0161 LEU 11 HB3 -0.02 -0.03 -0.22 -0.04 1.64 1.34 2j0161 LEU 11 HG -0.01 -0.08 -0.04 -0.04 1.64 1.47 2j0161 LEU 11 HD13 0.00 0.03 0.04 -0.04 0.93 0.96 2j0161 LEU 11 HD23 -0.00 0.03 -0.25 -0.04 0.89 0.63 2j0161 GLU 12 H 0.02 0.45 0.14 -0.55 8.60 8.66 2j0161 GLU 12 HA -0.00 -0.26 0.73 -0.75 4.29 4.01 2j0161 GLU 12 HB2 0.18 -0.14 0.08 -0.04 2.09 2.16 2j0161 GLU 12 HB3 0.02 0.11 -0.09 -0.04 1.99 1.99 2j0161 GLU 12 HG2 0.04 -0.01 -0.06 -0.04 2.34 2.28 2j0161 GLU 12 HG3 0.16 0.24 -0.18 -0.04 2.34 2.52 2j0161 CYS 13 H -0.01 -0.36 0.21 -0.55 8.50 7.79 2j0161 CYS 13 HA 0.03 0.50 1.02 -0.75 4.58 5.37 2j0161 CYS 13 HB2 -0.10 -0.10 0.07 -0.04 2.97 2.80 2j0161 CYS 13 HB3 0.05 0.14 -0.18 -0.04 2.97 2.94 2j0161 THR 14 H 0.02 0.46 -0.04 -0.55 8.28 8.17 2j0161 THR 14 HA -0.18 0.34 0.65 -0.75 4.39 4.45 2j0161 THR 14 HB -0.00 0.06 0.03 -0.04 4.32 4.36 2j0161 THR 14 HG23 0.01 0.07 0.09 -0.04 1.22 1.34 2j0161 GLU 15 H -0.16 0.38 0.10 -0.55 8.60 8.37 2j0161 GLU 15 HA -0.40 -0.25 0.36 -0.75 4.29 3.25 2j0161 GLU 15 HB2 -0.73 0.03 0.03 -0.04 2.09 1.38 2j0161 GLU 15 HB3 -0.21 0.19 0.09 -0.04 1.99 2.02 2j0161 GLU 15 HG2 -0.16 0.08 -0.43 -0.04 2.34 1.79 2j0161 GLU 15 HG3 -0.31 -0.05 -0.06 -0.04 2.34 1.88 2j0161 CYS 16 H -0.10 -0.11 0.23 -0.55 8.50 7.97 2j0161 CYS 16 HA -0.05 0.04 0.43 -0.75 4.58 4.25 2j0161 CYS 16 HB2 -0.02 0.03 0.04 -0.04 2.97 2.97 2j0161 CYS 16 HB3 -0.03 -0.02 0.17 -0.04 2.97 3.05 2j0161 LYS 17 H -0.03 0.11 0.23 -0.55 8.42 8.17 2j0161 LYS 17 HA -0.02 -0.02 0.36 -0.75 4.32 3.88 2j0161 LYS 17 HB2 -0.02 0.37 0.25 -0.04 1.87 2.42 2j0161 LYS 17 HB3 -0.02 -0.03 0.29 -0.04 1.79 1.99 2j0161 LYS 17 HG2 -0.02 -0.08 -0.17 -0.04 1.46 1.15 2j0161 LYS 17 HG3 -0.01 -0.00 -0.02 -0.04 1.46 1.38 2j0161 LYS 17 HD2 -0.01 0.00 0.05 -0.04 1.69 1.70 2j0161 LYS 17 HD3 -0.01 0.01 0.07 -0.04 1.68 1.71 2j0161 LYS 17 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.93 2j0161 LYS 17 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 2j0161 ARG 18 H -0.05 0.32 0.10 -0.55 8.46 8.27 2j0161 ARG 18 HA -0.03 0.01 0.39 -0.75 4.34 3.96 2j0161 ARG 18 HB2 -0.04 -0.24 0.14 -0.04 1.90 1.71 2j0161 ARG 18 HB3 -0.03 0.02 0.15 -0.04 1.80 1.91 2j0161 ARG 18 HG2 -0.07 0.00 -0.93 -0.04 1.67 0.63 2j0161 ARG 18 HG3 -0.08 -0.05 -0.25 -0.04 1.67 1.25 2j0161 ARG 18 HD2 -0.02 -0.07 -0.09 -0.04 3.22 3.00 2j0161 ARG 18 HD3 -0.03 0.25 -0.25 -0.04 3.22 3.16 2j0161 ARG 19 H -0.05 0.04 0.08 -0.55 8.46 7.98 2j0161 ARG 19 HA -0.16 0.26 0.93 -0.75 4.34 4.61 2j0161 ARG 19 HB2 -0.03 -0.25 0.26 -0.04 1.90 1.83 2j0161 ARG 19 HB3 -0.00 0.05 0.05 -0.04 1.80 1.86 2j0161 ARG 19 HG2 -0.00 0.00 0.08 -0.04 1.67 1.71 2j0161 ARG 19 HG3 0.04 -0.01 0.07 -0.04 1.67 1.73 2j0161 ARG 19 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2j0161 ARG 19 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2j0161 ASN 20 H -0.12 0.04 0.12 -0.55 8.53 8.02 2j0161 ASN 20 HA 0.03 -0.01 0.42 -0.75 4.76 4.44 2j0161 ASN 20 HB2 0.07 -0.16 -0.08 -0.04 2.88 2.68 2j0161 ASN 20 HB3 -0.01 0.28 0.25 -0.04 2.79 3.26 2j0161 ASN 20 HD21 0.36 0.16 -0.06 -0.04 7.03 7.45 2j0161 ASN 20 HD22 0.35 -0.05 -0.06 -0.04 7.74 7.95 2j0161 TYR 21 H 0.16 0.28 0.23 -0.55 8.29 8.41 2j0161 TYR 21 HA 0.05 0.31 0.57 -0.75 4.56 4.73 2j0161 TYR 21 HB2 0.03 0.01 -0.06 -0.04 3.06 2.99 2j0161 TYR 21 HB3 0.00 -0.12 0.04 -0.04 2.98 2.87 2j0161 TYR 21 HD2 0.03 -0.04 -0.18 -0.04 7.15 6.92 2j0161 TYR 21 HE2 0.03 -0.01 -0.08 -0.04 6.85 6.75 2j0161 ALA 22 H 0.01 -0.32 0.29 -0.55 8.40 7.84 2j0161 ALA 22 HA -0.16 0.27 0.97 -0.75 4.34 4.67 2j0161 ALA 22 HB3 -0.74 0.01 0.04 -0.04 1.41 0.68 2j0161 THR 23 H 0.01 -0.24 0.25 -0.55 8.28 7.75 2j0161 THR 23 HA -0.01 0.14 0.52 -0.75 4.39 4.28 2j0161 THR 23 HB -0.02 0.03 0.15 -0.04 4.32 4.43 2j0161 THR 23 HG23 0.01 -0.04 -0.30 -0.04 1.22 0.86 2j0161 GLU 24 H -0.06 -0.24 -0.26 -0.55 8.60 7.50 2j0161 GLU 24 HA -0.06 0.16 0.45 -0.75 4.29 4.09 2j0161 GLU 24 HB2 -0.05 -0.09 -0.14 -0.04 2.09 1.76 2j0161 GLU 24 HB3 -0.05 -0.15 0.09 -0.04 1.99 1.84 2j0161 GLU 24 HG2 -0.16 -0.13 -0.20 -0.04 2.34 1.81 2j0161 GLU 24 HG3 -0.11 0.02 -0.12 -0.04 2.34 2.10 2j0161 LYS 25 H -0.03 0.10 -0.02 -0.55 8.42 7.91 2j0161 LYS 25 HA -0.02 0.05 0.70 -0.75 4.32 4.30 2j0161 LYS 25 HB2 -0.02 0.19 -0.18 -0.04 1.87 1.82 2j0161 LYS 25 HB3 -0.02 -0.09 0.09 -0.04 1.79 1.73 2j0161 LYS 25 HG2 -0.01 0.16 -0.03 -0.04 1.46 1.53 2j0161 LYS 25 HG3 -0.01 0.04 0.01 -0.04 1.46 1.45 2j0161 LYS 25 HD2 -0.01 -0.05 -0.04 -0.04 1.69 1.55 2j0161 LYS 25 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2j0161 LYS 25 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 2j0161 LYS 25 HE3 -0.01 0.05 -0.01 -0.04 2.99 2.97 2j0161 ASN 26 H -0.01 0.06 0.11 -0.55 8.53 8.14 2j0161 ASN 26 HA -0.01 0.18 0.65 -0.75 4.76 4.82 2j0161 ASN 26 HB2 -0.01 -0.01 0.11 -0.04 2.88 2.93 2j0161 ASN 26 HB3 -0.01 -0.20 0.25 -0.04 2.79 2.80 2j0161 ASN 26 HD21 -0.01 0.00 -0.06 -0.04 7.03 6.91 2j0161 ASN 26 HD22 -0.01 0.14 -0.03 -0.04 7.74 7.80 2j0161 LYS 27 H -0.01 0.13 0.13 -0.55 8.42 8.12 2j0161 LYS 27 HA -0.01 0.25 0.76 -0.75 4.32 4.57 2j0161 LYS 27 HB2 -0.00 0.14 0.03 -0.04 1.87 2.00 2j0161 LYS 27 HB3 -0.00 -0.09 0.18 -0.04 1.79 1.83 2j0161 LYS 27 HG2 -0.01 -0.01 -0.38 -0.04 1.46 1.02 2j0161 LYS 27 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.33 2j0161 LYS 27 HD2 -0.01 -0.12 0.05 -0.04 1.69 1.57 2j0161 LYS 27 HD3 -0.01 0.30 0.24 -0.04 1.68 2.17 2j0161 LYS 27 HE2 -0.01 0.12 -0.08 -0.04 2.99 2.98 2j0161 LYS 27 HE3 -0.01 -0.09 -0.03 -0.04 2.99 2.82 2j0161 ARG 28 H -0.00 -0.01 0.00 -0.55 8.46 7.89 2j0161 ARG 28 HA -0.00 -0.08 0.27 -0.75 4.34 3.77 2j0161 ARG 28 HB2 -0.00 0.06 -0.03 -0.04 1.90 1.88 2j0161 ARG 28 HB3 -0.00 -0.11 0.08 -0.04 1.80 1.72 2j0161 ARG 28 HG2 -0.00 0.05 -0.08 -0.04 1.67 1.60 2j0161 ARG 28 HG3 -0.00 -0.04 -0.00 -0.04 1.67 1.59 2j0161 ARG 28 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.20 2j0161 ARG 28 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2j0161 ASN 29 H -0.00 0.08 0.11 -0.55 8.53 8.18 2j0161 ASN 29 HA -0.00 -0.02 0.33 -0.75 4.76 4.31 2j0161 ASN 29 HB2 -0.00 0.02 0.11 -0.04 2.88 2.97 2j0161 ASN 29 HB3 -0.00 0.01 -0.01 -0.04 2.79 2.75 2j0161 ASN 29 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.00 2j0161 ASN 29 HD22 -0.00 0.03 0.04 -0.04 7.74 7.77 2j0161 THR 30 H -0.00 0.38 -0.27 -0.55 8.28 7.83 2j0161 THR 30 HA -0.00 -0.01 0.45 -0.75 4.39 4.07 2j0161 THR 30 HB -0.00 -0.04 0.05 -0.04 4.32 4.28 2j0161 THR 30 HG23 -0.00 -0.02 -0.01 -0.04 1.22 1.15 2j0161 PRO 31 HA -0.00 -0.06 0.38 -0.51 4.44 4.25 2j0161 PRO 31 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.25 2j0161 PRO 31 HB3 -0.00 0.01 0.08 -0.04 2.02 2.07 2j0161 PRO 31 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.03 2j0161 PRO 31 HG3 -0.00 0.02 0.14 -0.04 2.03 2.15 2j0161 PRO 31 HD2 -0.00 -0.02 0.17 -0.04 3.68 3.79 2j0161 PRO 31 HD3 -0.00 0.21 0.36 -0.04 3.65 4.17 2j0161 ASN 32 H -0.00 0.08 -0.04 -0.55 8.53 8.02 2j0161 ASN 32 HA -0.00 0.15 0.69 -0.75 4.76 4.85 2j0161 ASN 32 HB2 -0.00 0.18 -0.13 -0.04 2.88 2.89 2j0161 ASN 32 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.77 2j0161 ASN 32 HD21 -0.00 0.05 0.09 -0.04 7.03 7.13 2j0161 ASN 32 HD22 -0.00 0.11 0.09 -0.04 7.74 7.89 2j0161 LYS 33 H -0.00 -0.01 0.07 -0.55 8.42 7.93 2j0161 LYS 33 HA 0.00 -0.11 0.43 -0.75 4.32 3.89 2j0161 LYS 33 HB2 0.00 0.34 0.09 -0.04 1.87 2.26 2j0161 LYS 33 HB3 0.00 -0.01 0.03 -0.04 1.79 1.78 2j0161 LYS 33 HG2 0.00 -0.07 -0.19 -0.04 1.46 1.16 2j0161 LYS 33 HG3 0.00 0.04 -0.08 -0.04 1.46 1.38 2j0161 LYS 33 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 2j0161 LYS 33 HD3 0.00 0.02 0.04 -0.04 1.68 1.69 2j0161 LYS 33 HE2 0.00 -0.08 0.16 -0.04 2.99 3.03 2j0161 LYS 33 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 2j0161 LEU 34 H 0.00 0.03 0.16 -0.55 8.37 8.01 2j0161 LEU 34 HA 0.01 -0.01 0.31 -0.75 4.35 3.91 2j0161 LEU 34 HB2 0.00 0.45 0.30 -0.04 1.64 2.36 2j0161 LEU 34 HB3 0.01 -0.01 0.21 -0.04 1.64 1.80 2j0161 LEU 34 HG 0.00 -0.08 -0.24 -0.04 1.64 1.28 2j0161 LEU 34 HD13 0.00 0.01 -0.03 -0.04 0.93 0.88 2j0161 LEU 34 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 2j0161 GLU 35 H 0.00 -0.11 -0.00 -0.55 8.60 7.94 2j0161 GLU 35 HA 0.00 0.16 0.43 -0.75 4.29 4.13 2j0161 GLU 35 HB2 -0.00 -0.05 -0.00 -0.04 2.09 1.99 2j0161 GLU 35 HB3 -0.00 -0.10 0.04 -0.04 1.99 1.88 2j0161 GLU 35 HG2 -0.02 -0.08 -0.14 -0.04 2.34 2.07 2j0161 GLU 35 HG3 -0.01 0.14 -0.35 -0.04 2.34 2.08 2j0161 LEU 36 H 0.01 0.25 0.10 -0.55 8.37 8.18 2j0161 LEU 36 HA 0.02 0.34 0.47 -0.75 4.35 4.43 2j0161 LEU 36 HB2 0.03 -0.01 -0.16 -0.04 1.64 1.46 2j0161 LEU 36 HB3 0.02 0.05 -0.21 -0.04 1.64 1.46 2j0161 LEU 36 HG 0.02 0.00 -0.25 -0.04 1.64 1.38 2j0161 LEU 36 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.73 2j0161 LEU 36 HD23 0.01 -0.05 -0.14 -0.04 0.89 0.67 2j0161 ARG 37 H 0.05 0.72 0.25 -0.55 8.46 8.93 2j0161 ARG 37 HA 0.04 -0.10 0.48 -0.75 4.34 4.01 2j0161 ARG 37 HB2 -0.00 -0.13 -0.33 -0.04 1.90 1.40 2j0161 ARG 37 HB3 0.01 0.05 -0.09 -0.04 1.80 1.72 2j0161 ARG 37 HG2 0.02 -0.08 0.13 -0.04 1.67 1.70 2j0161 ARG 37 HG3 0.02 0.33 0.43 -0.04 1.67 2.41 2j0161 ARG 37 HD2 -0.00 -0.07 -0.06 -0.04 3.22 3.05 2j0161 ARG 37 HD3 0.00 -0.03 -0.01 -0.04 3.22 3.14 2j0161 LYS 38 H 0.06 0.01 0.18 -0.55 8.42 8.12 2j0161 LYS 38 HA 0.14 0.27 0.69 -0.75 4.32 4.66 2j0161 LYS 38 HB2 0.09 -0.09 0.19 -0.04 1.87 2.02 2j0161 LYS 38 HB3 0.08 -0.07 0.20 -0.04 1.79 1.95 2j0161 LYS 38 HG2 0.26 -0.05 -0.10 -0.04 1.46 1.53 2j0161 LYS 38 HG3 0.28 0.25 0.13 -0.04 1.46 2.08 2j0161 LYS 38 HD2 0.10 -0.08 0.03 -0.04 1.69 1.71 2j0161 LYS 38 HD3 0.16 0.03 0.02 -0.04 1.68 1.85 2j0161 LYS 38 HE2 0.11 0.05 0.01 -0.04 2.99 3.12 2j0161 LYS 38 HE3 0.08 -0.06 0.04 -0.04 2.99 3.01 2j0161 TYR 39 H 0.06 0.36 0.24 -0.55 8.29 8.40 2j0161 TYR 39 HA -0.34 0.06 0.76 -0.75 4.56 4.28 2j0161 TYR 39 HB2 -0.47 0.16 -0.04 -0.04 3.06 2.67 2j0161 TYR 39 HB3 -1.90 -0.06 -0.15 -0.04 2.98 0.83 2j0161 TYR 39 HD2 -0.51 0.01 -0.09 -0.04 7.15 6.51 2j0161 TYR 39 HE2 -0.10 -0.01 -0.02 -0.04 6.85 6.68 2j0161 CYS 40 H -1.27 0.11 0.09 -0.55 8.50 6.88 2j0161 CYS 40 HA -0.53 0.23 0.89 -0.75 4.58 4.41 2j0161 CYS 40 HB2 -0.42 -0.02 -0.00 -0.04 2.97 2.48 2j0161 CYS 40 HB3 -0.52 -0.05 0.14 -0.04 2.97 2.49 2j0161 PRO 41 HA 0.18 0.03 0.51 -0.51 4.44 4.64 2j0161 PRO 41 HB2 0.13 -0.15 -0.02 -0.04 2.28 2.19 2j0161 PRO 41 HB3 0.13 0.00 -0.00 -0.04 2.02 2.11 2j0161 PRO 41 HG2 0.14 0.66 -0.07 -0.04 2.03 2.73 2j0161 PRO 41 HG3 0.12 0.06 -0.14 -0.04 2.03 2.03 2j0161 PRO 41 HD2 0.19 -0.24 0.21 -0.04 3.68 3.79 2j0161 PRO 41 HD3 0.23 0.49 0.09 -0.04 3.65 4.42 2j0161 TRP 42 H 0.30 0.02 0.15 -0.55 7.97 7.89 2j0161 TRP 42 HA -0.00 0.16 0.63 -0.75 4.62 4.66 2j0161 TRP 42 HB2 0.03 0.00 0.11 -0.04 3.23 3.33 2j0161 TRP 42 HB3 0.02 -0.03 0.02 -0.04 3.23 3.19 2j0161 TRP 42 HD1 0.03 -0.02 0.02 -0.04 7.22 7.20 2j0161 TRP 42 HE1 0.02 -0.01 0.01 -0.04 10.20 10.18 2j0161 TRP 42 HE3 -0.00 0.12 0.19 -0.04 7.59 7.85 2j0161 TRP 42 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 2j0161 TRP 42 HZ3 -0.00 -0.01 0.02 -0.04 7.13 7.10 2j0161 TRP 42 HH2 0.00 -0.02 0.01 -0.04 7.19 7.15 2j0161 CYS 43 H 0.18 -0.01 -0.01 -0.55 8.50 8.12 2j0161 CYS 43 HA -0.03 0.06 0.62 -0.75 4.58 4.48 2j0161 CYS 43 HB2 0.03 -0.08 0.10 -0.04 2.97 2.98 2j0161 CYS 43 HB3 0.04 0.05 0.20 -0.04 2.97 3.21 2j0161 ARG 44 H 0.03 0.26 -0.06 -0.55 8.46 8.14 2j0161 ARG 44 HA 0.05 -0.04 0.28 -0.75 4.34 3.88 2j0161 ARG 44 HB2 0.02 0.06 -0.43 -0.04 1.90 1.51 2j0161 ARG 44 HB3 0.04 0.13 0.09 -0.04 1.80 2.02 2j0161 ARG 44 HG2 0.01 0.00 0.00 -0.04 1.67 1.64 2j0161 ARG 44 HG3 0.02 -0.05 0.09 -0.04 1.67 1.68 2j0161 ARG 44 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 2j0161 ARG 44 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2j0161 LYS 45 H 0.06 0.03 0.11 -0.55 8.42 8.06 2j0161 LYS 45 HA 0.17 0.30 0.74 -0.75 4.32 4.77 2j0161 LYS 45 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 2j0161 LYS 45 HB3 0.05 -0.01 0.05 -0.04 1.79 1.84 2j0161 LYS 45 HG2 0.10 -0.08 -0.08 -0.04 1.46 1.37 2j0161 LYS 45 HG3 0.06 -0.02 -0.01 -0.04 1.46 1.46 2j0161 LYS 45 HD2 0.14 -0.03 -0.01 -0.04 1.69 1.76 2j0161 LYS 45 HD3 0.16 0.22 -0.11 -0.04 1.68 1.91 2j0161 LYS 45 HE2 0.18 -0.02 -0.07 -0.04 2.99 3.04 2j0161 LYS 45 HE3 0.09 -0.05 -0.03 -0.04 2.99 2.96 2j0161 HIS 46 H 0.51 0.15 0.05 -0.55 8.41 8.58 2j0161 HIS 46 HA 0.05 0.16 0.99 -0.75 4.63 5.08 2j0161 HIS 46 HB2 0.07 -0.04 4.60 -0.04 3.26 7.85 2j0161 HIS 46 HB3 0.11 0.30 -1.08 -0.04 3.20 2.48 2j0161 HIS 46 HD2 0.03 -0.02 -0.05 -0.04 6.97 6.88 2j0161 HIS 46 HE1 -0.05 -0.04 -0.06 -0.04 7.75 7.55 2j0161 THR 47 HA 0.17 -0.02 -0.37 -0.75 4.39 3.42 2j0161 THR 47 HB -0.05 -0.23 0.15 -0.04 4.32 4.15 2j0161 THR 47 HG23 0.04 0.02 -0.02 -0.04 1.22 1.22 2j0161 VAL 48 H 0.06 -0.01 0.09 -0.55 8.24 7.82 2j0161 VAL 48 HA 0.19 0.17 0.77 -0.75 4.13 4.51 2j0161 VAL 48 HB 0.08 0.02 -0.16 -0.04 2.12 2.02 2j0161 VAL 48 HG13 0.07 0.00 -0.09 -0.04 0.97 0.91 2j0161 VAL 48 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 2j0161 HIS 49 H -0.04 -0.09 0.01 -0.55 8.41 7.74 2j0161 HIS 49 HA -0.00 -0.09 0.00 -0.75 4.63 3.79 2j0161 HIS 49 HB2 -0.00 0.34 0.11 -0.04 3.26 3.67 2j0161 HIS 49 HB3 -0.04 -0.02 -0.23 -0.04 3.20 2.87 2j0161 HIS 49 HD2 0.10 0.11 -0.17 -0.04 6.97 6.97 2j0161 HIS 49 HE1 0.03 0.47 -0.35 -0.04 7.75 7.86 2j0161 ARG 50 H 0.01 0.24 -0.12 -0.55 8.46 8.03 2j0161 ARG 50 HA 0.03 0.18 0.61 -0.75 4.34 4.40 2j0161 ARG 50 HB2 0.00 0.14 0.15 -0.04 1.90 2.14 2j0161 ARG 50 HB3 0.01 -0.27 0.24 -0.04 1.80 1.73 2j0161 ARG 50 HG2 0.01 -0.12 -0.04 -0.04 1.67 1.48 2j0161 ARG 50 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 2j0161 ARG 50 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2j0161 ARG 50 HD3 0.02 0.11 -0.06 -0.04 3.22 3.24 2j0161 GLU 51 H 0.01 -0.00 0.12 -0.55 8.60 8.19 2j0161 GLU 51 HA 0.01 0.23 0.82 -0.75 4.29 4.59 2j0161 GLU 51 HB2 0.01 -0.06 0.25 -0.04 2.09 2.24 2j0161 GLU 51 HB3 0.01 0.03 0.16 -0.04 1.99 2.15 2j0161 GLU 51 HG2 0.01 0.11 0.09 -0.04 2.34 2.51 2j0161 GLU 51 HG3 0.01 -0.08 0.15 -0.04 2.34 2.38 2j0161 VAL 52 H 0.02 -0.04 0.11 -0.55 8.24 7.78 2j0161 VAL 52 HA 0.02 -0.07 0.23 -0.75 4.13 3.56 2j0161 VAL 52 HB 0.05 0.26 0.39 -0.04 2.12 2.78 2j0161 VAL 52 HG13 0.05 -0.02 0.05 -0.04 0.97 1.02 2j0161 VAL 52 HG23 0.02 -0.08 -0.22 -0.04 0.95 0.64