============================================================================= 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 16 0.840 335.070 104.935 141.072 -99.200 -91.000 TYR 34 0.840 329.833 101.051 149.580 -99.200 -91.000 TRP 37 1.040 340.435 100.459 146.577 -99.200 -91.000 TRP6 37 1.020 341.743 99.419 144.900 -99.200 -91.000 HIS 41 0.900 336.294 100.526 158.596 -99.200 -91.000 HIS 44 0.900 333.242 105.288 149.691 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hgj51 ARG 6 HA -0.01 -0.03 0.11 -0.75 4.34 3.67 2hgj51 ARG 6 HB2 -0.00 -0.05 0.06 -0.04 1.90 1.87 2hgj51 ARG 6 HB3 -0.00 0.02 0.11 -0.04 1.80 1.88 2hgj51 ARG 6 HG2 -0.01 0.01 0.04 -0.04 1.67 1.67 2hgj51 ARG 6 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.64 2hgj51 ARG 6 HD2 -0.01 0.01 0.01 -0.04 3.22 3.20 2hgj51 ARG 6 HD3 -0.01 -0.01 0.01 -0.04 3.22 3.18 2hgj51 ILE 7 H -0.01 0.18 0.07 -0.55 8.25 7.95 2hgj51 ILE 7 HA -0.00 0.04 0.34 -0.75 4.18 3.81 2hgj51 ILE 7 HB -0.01 -0.18 0.12 -0.04 1.89 1.78 2hgj51 ILE 7 HG12 -0.01 -0.00 0.16 -0.04 1.49 1.60 2hgj51 ILE 7 HG13 -0.01 0.72 0.24 -0.04 1.21 2.12 2hgj51 ILE 7 HG23 -0.00 -0.00 0.08 -0.04 0.93 0.96 2hgj51 ILE 7 HD13 -0.01 -0.04 0.05 -0.04 0.88 0.85 2hgj51 LYS 8 H -0.00 0.13 0.07 -0.55 8.42 8.07 2hgj51 LYS 8 HA -0.00 0.29 0.69 -0.75 4.32 4.54 2hgj51 LYS 8 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 2hgj51 LYS 8 HB3 -0.00 -0.06 0.12 -0.04 1.79 1.80 2hgj51 LYS 8 HG2 -0.00 -0.25 0.22 -0.04 1.46 1.38 2hgj51 LYS 8 HG3 -0.00 0.14 0.04 -0.04 1.46 1.60 2hgj51 LYS 8 HD2 -0.00 0.04 0.03 -0.04 1.69 1.72 2hgj51 LYS 8 HD3 -0.00 -0.08 0.08 -0.04 1.68 1.64 2hgj51 LYS 8 HE2 -0.00 0.03 0.15 -0.04 2.99 3.13 2hgj51 LYS 8 HE3 -0.00 0.05 -0.02 -0.04 2.99 2.98 2hgj51 LEU 9 H -0.01 -0.14 -1.31 -0.55 8.37 6.37 2hgj51 LEU 9 HA -0.01 0.09 0.52 -0.75 4.35 4.21 2hgj51 LEU 9 HB2 -0.01 -0.08 0.05 -0.04 1.64 1.56 2hgj51 LEU 9 HB3 -0.01 0.06 -0.08 -0.04 1.64 1.57 2hgj51 LEU 9 HG -0.01 -0.04 -0.09 -0.04 1.64 1.46 2hgj51 LEU 9 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 2hgj51 LEU 9 HD23 -0.01 -0.05 -0.32 -0.04 0.89 0.47 2hgj51 LEU 10 H -0.01 0.80 0.13 -0.55 8.37 8.75 2hgj51 LEU 10 HA -0.01 0.11 0.79 -0.75 4.35 4.49 2hgj51 LEU 10 HB2 -0.01 0.10 0.01 -0.04 1.64 1.70 2hgj51 LEU 10 HB3 -0.01 0.04 -0.07 -0.04 1.64 1.56 2hgj51 LEU 10 HG -0.01 0.07 -0.17 -0.04 1.64 1.50 2hgj51 LEU 10 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 2hgj51 LEU 10 HD23 -0.01 0.01 0.08 -0.04 0.89 0.93 2hgj51 LEU 11 H -0.01 0.14 0.10 -0.55 8.37 8.06 2hgj51 LEU 11 HA -0.02 0.07 0.59 -0.75 4.35 4.24 2hgj51 LEU 11 HB2 -0.02 0.03 -0.01 -0.04 1.64 1.60 2hgj51 LEU 11 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.55 2hgj51 LEU 11 HG -0.01 -0.03 0.15 -0.04 1.64 1.71 2hgj51 LEU 11 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 2hgj51 LEU 11 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 2hgj51 GLU 12 H -0.02 0.74 0.40 -0.55 8.60 9.18 2hgj51 GLU 12 HA -0.01 0.14 0.88 -0.75 4.29 4.54 2hgj51 GLU 12 HB2 -0.01 -0.09 0.03 -0.04 2.09 1.98 2hgj51 GLU 12 HB3 -0.01 0.01 0.15 -0.04 1.99 2.09 2hgj51 GLU 12 HG2 0.00 -0.14 -0.15 -0.04 2.34 2.02 2hgj51 GLU 12 HG3 -0.00 0.30 0.25 -0.04 2.34 2.85 2hgj51 CYS 13 H -0.01 0.65 0.32 -0.55 8.50 8.91 2hgj51 CYS 13 HA -0.00 0.31 1.02 -0.75 4.58 5.16 2hgj51 CYS 13 HB2 -0.02 -0.08 -0.06 -0.04 2.97 2.77 2hgj51 CYS 13 HB3 0.00 -0.06 -0.06 -0.04 2.97 2.81 2hgj51 THR 14 H 0.02 0.53 0.28 -0.55 8.28 8.56 2hgj51 THR 14 HA 0.11 0.33 0.56 -0.75 4.39 4.64 2hgj51 THR 14 HB 0.09 0.06 -0.00 -0.04 4.32 4.43 2hgj51 THR 14 HG23 -0.14 -0.04 0.04 -0.04 1.22 1.03 2hgj51 GLU 15 H 0.13 0.80 0.45 -0.55 8.60 9.44 2hgj51 GLU 15 HA 0.23 -0.17 0.86 -0.75 4.29 4.46 2hgj51 GLU 15 HB2 0.11 0.00 0.05 -0.04 2.09 2.21 2hgj51 GLU 15 HB3 0.04 0.01 0.18 -0.04 1.99 2.17 2hgj51 GLU 15 HG2 0.02 -0.15 -0.04 -0.04 2.34 2.13 2hgj51 GLU 15 HG3 0.05 0.37 0.42 -0.04 2.34 3.14 2hgj51 CYS 16 H -0.24 0.40 -0.24 -0.55 8.50 7.88 2hgj51 CYS 16 HA -0.30 0.23 1.08 -0.75 4.58 4.84 2hgj51 CYS 16 HB2 -0.27 -0.01 0.20 -0.04 2.97 2.85 2hgj51 CYS 16 HB3 -2.28 -0.05 -0.24 -0.04 2.97 0.36 2hgj51 LYS 17 H -0.07 0.40 0.26 -0.55 8.42 8.45 2hgj51 LYS 17 HA -0.02 0.00 0.31 -0.75 4.32 3.86 2hgj51 LYS 17 HB2 -0.02 0.01 0.25 -0.04 1.87 2.07 2hgj51 LYS 17 HB3 -0.01 0.01 0.15 -0.04 1.79 1.90 2hgj51 LYS 17 HG2 -0.04 -0.01 -0.05 -0.04 1.46 1.31 2hgj51 LYS 17 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.38 2hgj51 LYS 17 HD2 -0.01 -0.02 0.07 -0.04 1.69 1.69 2hgj51 LYS 17 HD3 -0.04 0.15 0.29 -0.04 1.68 2.05 2hgj51 LYS 17 HE2 -0.00 -0.34 -0.18 -0.04 2.99 2.43 2hgj51 LYS 17 HE3 -0.00 -0.03 -0.06 -0.04 2.99 2.85 2hgj51 ARG 18 H -0.01 0.03 -0.34 -0.55 8.46 7.58 2hgj51 ARG 18 HA 0.03 0.01 0.28 -0.75 4.34 3.91 2hgj51 ARG 18 HB2 0.01 -0.08 -0.13 -0.04 1.90 1.66 2hgj51 ARG 18 HB3 0.02 0.05 0.06 -0.04 1.80 1.89 2hgj51 ARG 18 HG2 0.03 0.01 0.11 -0.04 1.67 1.78 2hgj51 ARG 18 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 2hgj51 ARG 18 HD2 0.02 -0.00 0.03 -0.04 3.22 3.22 2hgj51 ARG 18 HD3 0.03 0.01 0.10 -0.04 3.22 3.32 2hgj51 ARG 19 H 0.01 0.42 -0.94 -0.55 8.46 7.40 2hgj51 ARG 19 HA 0.07 0.08 0.78 -0.75 4.34 4.51 2hgj51 ARG 19 HB2 0.01 -0.07 0.14 -0.04 1.90 1.94 2hgj51 ARG 19 HB3 0.01 0.06 0.08 -0.04 1.80 1.92 2hgj51 ARG 19 HG2 0.03 -0.12 0.16 -0.04 1.67 1.69 2hgj51 ARG 19 HG3 -0.00 -0.07 0.06 -0.04 1.67 1.61 2hgj51 ARG 19 HD2 -0.01 0.44 0.05 -0.04 3.22 3.67 2hgj51 ARG 19 HD3 0.00 0.22 -0.36 -0.04 3.22 3.05 2hgj51 ASN 20 H 0.14 0.23 -0.22 -0.55 8.53 8.14 2hgj51 ASN 20 HA 0.20 0.06 0.29 -0.75 4.76 4.55 2hgj51 ASN 20 HB2 0.15 0.07 0.36 -0.04 2.88 3.42 2hgj51 ASN 20 HB3 0.18 -0.06 0.19 -0.04 2.79 3.06 2hgj51 ASN 20 HD21 0.28 0.01 -0.20 -0.04 7.03 7.08 2hgj51 ASN 20 HD22 0.53 -0.03 -0.38 -0.04 7.74 7.82 2hgj51 TYR 21 H -0.04 0.37 0.16 -0.55 8.29 8.23 2hgj51 TYR 21 HA 0.08 -0.19 0.73 -0.75 4.56 4.43 2hgj51 TYR 21 HB2 0.04 0.04 0.05 -0.04 3.06 3.14 2hgj51 TYR 21 HB3 0.02 0.05 -0.16 -0.04 2.98 2.85 2hgj51 TYR 21 HD2 0.02 0.02 -0.31 -0.04 7.15 6.84 2hgj51 TYR 21 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 2hgj51 ALA 22 H 0.49 0.81 0.49 -0.55 8.40 9.65 2hgj51 ALA 22 HA 0.03 0.26 1.47 -0.75 4.34 5.35 2hgj51 ALA 22 HB3 0.34 -0.02 -0.10 -0.04 1.41 1.59 2hgj51 THR 23 H 0.10 0.25 0.27 -0.55 8.28 8.35 2hgj51 THR 23 HA 0.06 0.03 0.23 -0.75 4.39 3.96 2hgj51 THR 23 HB -0.14 0.02 0.18 -0.04 4.32 4.33 2hgj51 THR 23 HG23 -0.01 0.02 0.17 -0.04 1.22 1.36 2hgj51 GLU 24 H -0.07 0.14 0.14 -0.55 8.60 8.26 2hgj51 GLU 24 HA -0.05 0.00 0.38 -0.75 4.29 3.87 2hgj51 GLU 24 HB2 -0.18 0.02 -0.22 -0.04 2.09 1.67 2hgj51 GLU 24 HB3 -0.09 0.02 0.02 -0.04 1.99 1.89 2hgj51 GLU 24 HG2 -0.08 0.01 0.12 -0.04 2.34 2.34 2hgj51 GLU 24 HG3 -0.18 -0.01 0.02 -0.04 2.34 2.13 2hgj51 LYS 25 H -0.03 0.57 0.33 -0.55 8.42 8.74 2hgj51 LYS 25 HA -0.02 -0.09 0.36 -0.75 4.32 3.81 2hgj51 LYS 25 HB2 -0.02 -0.07 -0.38 -0.04 1.87 1.35 2hgj51 LYS 25 HB3 -0.03 0.12 0.58 -0.04 1.79 2.43 2hgj51 LYS 25 HG2 -0.02 0.01 -0.12 -0.04 1.46 1.30 2hgj51 LYS 25 HG3 -0.02 -0.02 -0.07 -0.04 1.46 1.32 2hgj51 LYS 25 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 2hgj51 LYS 25 HD3 -0.01 -0.01 -0.05 -0.04 1.68 1.57 2hgj51 LYS 25 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2hgj51 LYS 25 HE3 -0.02 0.11 0.02 -0.04 2.99 3.06 2hgj51 ASN 26 H -0.02 0.10 0.13 -0.55 8.53 8.18 2hgj51 ASN 26 HA -0.02 -0.04 0.46 -0.75 4.76 4.41 2hgj51 ASN 26 HB2 -0.02 0.25 0.42 -0.04 2.88 3.49 2hgj51 ASN 26 HB3 -0.02 -0.05 -0.05 -0.04 2.79 2.62 2hgj51 ASN 26 HD21 -0.07 -0.14 -0.36 -0.04 7.03 6.42 2hgj51 ASN 26 HD22 -0.03 0.50 -0.10 -0.04 7.74 8.07 2hgj51 LYS 27 H -0.01 0.53 0.20 -0.55 8.42 8.57 2hgj51 LYS 27 HA -0.01 -0.14 0.36 -0.75 4.32 3.79 2hgj51 LYS 27 HB2 -0.01 0.37 -0.10 -0.04 1.87 2.09 2hgj51 LYS 27 HB3 -0.01 -0.35 0.18 -0.04 1.79 1.58 2hgj51 LYS 27 HG2 -0.01 -0.14 0.09 -0.04 1.46 1.37 2hgj51 LYS 27 HG3 -0.01 -0.08 0.12 -0.04 1.46 1.45 2hgj51 LYS 27 HD2 -0.01 -0.11 0.04 -0.04 1.69 1.57 2hgj51 LYS 27 HD3 -0.01 0.40 0.23 -0.04 1.68 2.25 2hgj51 LYS 27 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.97 2hgj51 LYS 27 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98 2hgj51 ARG 28 H -0.00 0.07 0.02 -0.55 8.46 8.00 2hgj51 ARG 28 HA -0.00 0.16 0.21 -0.75 4.34 3.95 2hgj51 ARG 28 HB2 -0.00 -0.02 0.16 -0.04 1.90 2.00 2hgj51 ARG 28 HB3 -0.01 0.08 -0.13 -0.04 1.80 1.70 2hgj51 ARG 28 HG2 -0.00 -0.02 -0.16 -0.04 1.67 1.44 2hgj51 ARG 28 HG3 -0.00 0.04 -0.70 -0.04 1.67 0.97 2hgj51 ARG 28 HD2 -0.00 -0.05 -0.10 -0.04 3.22 3.03 2hgj51 ARG 28 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.13 2hgj51 ASN 29 H -0.00 0.49 0.11 -0.55 8.53 8.58 2hgj51 ASN 29 HA -0.00 0.05 0.48 -0.75 4.76 4.53 2hgj51 ASN 29 HB2 -0.00 -0.11 0.25 -0.04 2.88 2.97 2hgj51 ASN 29 HB3 -0.00 0.04 0.19 -0.04 2.79 2.97 2hgj51 ASN 29 HD21 -0.00 0.07 0.02 -0.04 7.03 7.07 2hgj51 ASN 29 HD22 -0.00 -0.14 0.10 -0.04 7.74 7.66 2hgj51 THR 30 H -0.00 0.05 0.08 -0.55 8.28 7.85 2hgj51 THR 30 HA -0.00 0.02 0.32 -0.75 4.39 3.97 2hgj51 THR 30 HB -0.00 0.08 0.18 -0.04 4.32 4.53 2hgj51 THR 30 HG23 0.00 -0.00 0.04 -0.04 1.22 1.22 2hgj51 PRO 31 HA 0.00 0.12 0.54 -0.51 4.44 4.59 2hgj51 PRO 31 HB2 0.00 0.06 0.10 -0.04 2.28 2.40 2hgj51 PRO 31 HB3 0.00 -0.04 0.15 -0.04 2.02 2.10 2hgj51 PRO 31 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 2hgj51 PRO 31 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 2hgj51 PRO 31 HD2 -0.00 0.10 0.07 -0.04 3.68 3.81 2hgj51 PRO 31 HD3 0.00 0.02 0.14 -0.04 3.65 3.77 2hgj51 ASN 32 H -0.00 0.98 -0.19 -0.55 8.53 8.77 2hgj51 ASN 32 HA -0.00 0.59 0.51 -0.75 4.76 5.11 2hgj51 ASN 32 HB2 -0.00 -0.03 0.21 -0.04 2.88 3.02 2hgj51 ASN 32 HB3 -0.00 0.14 0.20 -0.04 2.79 3.09 2hgj51 ASN 32 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 2hgj51 ASN 32 HD22 -0.00 0.07 0.06 -0.04 7.74 7.83 2hgj51 LYS 33 H -0.00 0.04 0.14 -0.55 8.42 8.05 2hgj51 LYS 33 HA -0.00 0.11 0.38 -0.75 4.32 4.06 2hgj51 LYS 33 HB2 -0.00 0.01 0.07 -0.04 1.87 1.91 2hgj51 LYS 33 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 2hgj51 LYS 33 HG2 0.00 -0.02 -0.37 -0.04 1.46 1.03 2hgj51 LYS 33 HG3 0.00 -0.02 -0.06 -0.04 1.46 1.34 2hgj51 LYS 33 HD2 0.00 -0.06 -0.12 -0.04 1.69 1.47 2hgj51 LYS 33 HD3 0.00 0.01 -0.05 -0.04 1.68 1.59 2hgj51 LYS 33 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2hgj51 LYS 33 HE3 0.00 -0.02 -0.32 -0.04 2.99 2.61 2hgj51 LEU 34 H 0.00 0.19 -0.16 -0.55 8.37 7.86 2hgj51 LEU 34 HA 0.01 -0.16 0.38 -0.75 4.35 3.82 2hgj51 LEU 34 HB2 0.00 0.18 0.08 -0.04 1.64 1.87 2hgj51 LEU 34 HB3 0.01 -0.12 0.05 -0.04 1.64 1.54 2hgj51 LEU 34 HG 0.00 0.12 0.07 -0.04 1.64 1.79 2hgj51 LEU 34 HD13 0.00 -0.02 0.05 -0.04 0.93 0.92 2hgj51 LEU 34 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 2hgj51 GLU 35 H 0.01 -0.15 0.26 -0.55 8.60 8.17 2hgj51 GLU 35 HA 0.01 0.28 0.93 -0.75 4.29 4.76 2hgj51 GLU 35 HB2 0.01 -0.15 0.11 -0.04 2.09 2.02 2hgj51 GLU 35 HB3 0.01 0.20 -0.01 -0.04 1.99 2.15 2hgj51 GLU 35 HG2 0.01 -0.06 0.14 -0.04 2.34 2.39 2hgj51 GLU 35 HG3 0.01 -0.14 0.01 -0.04 2.34 2.18 2hgj51 LEU 36 H 0.02 -0.03 0.10 -0.55 8.37 7.91 2hgj51 LEU 36 HA 0.03 -0.02 0.29 -0.75 4.35 3.90 2hgj51 LEU 36 HB2 0.02 -0.02 0.18 -0.04 1.64 1.78 2hgj51 LEU 36 HB3 0.03 0.06 0.10 -0.04 1.64 1.79 2hgj51 LEU 36 HG 0.02 -0.04 0.11 -0.04 1.64 1.69 2hgj51 LEU 36 HD13 0.02 0.02 0.03 -0.04 0.93 0.96 2hgj51 LEU 36 HD23 0.02 0.01 0.03 -0.04 0.89 0.90 2hgj51 ARG 37 H 0.03 0.02 0.02 -0.55 8.46 7.97 2hgj51 ARG 37 HA 0.03 -0.05 0.39 -0.75 4.34 3.96 2hgj51 ARG 37 HB2 0.04 0.32 0.26 -0.04 1.90 2.48 2hgj51 ARG 37 HB3 0.03 -0.03 -0.04 -0.04 1.80 1.72 2hgj51 ARG 37 HG2 0.02 -0.08 -0.17 -0.04 1.67 1.40 2hgj51 ARG 37 HG3 0.02 0.04 -0.61 -0.04 1.67 1.08 2hgj51 ARG 37 HD2 -0.00 0.10 -0.14 -0.04 3.22 3.14 2hgj51 ARG 37 HD3 -0.00 -0.03 -0.11 -0.04 3.22 3.03 2hgj51 LYS 38 H 0.11 0.81 0.22 -0.55 8.42 9.00 2hgj51 LYS 38 HA 0.09 -0.10 0.31 -0.75 4.32 3.86 2hgj51 LYS 38 HB2 0.06 0.34 -0.15 -0.04 1.87 2.09 2hgj51 LYS 38 HB3 0.10 -0.51 0.21 -0.04 1.79 1.55 2hgj51 LYS 38 HG2 0.06 0.02 0.17 -0.04 1.46 1.67 2hgj51 LYS 38 HG3 0.06 -0.00 0.08 -0.04 1.46 1.56 2hgj51 LYS 38 HD2 0.08 0.04 -0.05 -0.04 1.69 1.71 2hgj51 LYS 38 HD3 0.08 0.04 -0.08 -0.04 1.68 1.67 2hgj51 LYS 38 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 2hgj51 LYS 38 HE3 0.06 -0.04 -0.07 -0.04 2.99 2.90 2hgj51 TYR 39 H 0.14 0.09 0.07 -0.55 8.29 8.03 2hgj51 TYR 39 HA -0.03 -0.03 0.39 -0.75 4.56 4.13 2hgj51 TYR 39 HB2 -0.11 -0.08 -0.23 -0.04 3.06 2.60 2hgj51 TYR 39 HB3 -0.45 0.05 -0.07 -0.04 2.98 2.47 2hgj51 TYR 39 HD2 -0.42 -0.07 -0.07 -0.04 7.15 6.55 2hgj51 TYR 39 HE2 -0.10 -0.05 -0.09 -0.04 6.85 6.57 2hgj51 CYS 40 H -0.01 0.62 0.28 -0.55 8.50 8.84 2hgj51 CYS 40 HA -0.06 0.72 0.60 -0.75 4.58 5.09 2hgj51 CYS 40 HB2 0.01 -0.21 -0.08 -0.04 2.97 2.66 2hgj51 CYS 40 HB3 -0.24 0.30 0.45 -0.04 2.97 3.45 2hgj51 PRO 41 HA 0.08 0.12 0.49 -0.51 4.44 4.62 2hgj51 PRO 41 HB2 0.34 -0.39 0.24 -0.04 2.28 2.43 2hgj51 PRO 41 HB3 0.34 -0.04 0.06 -0.04 2.02 2.34 2hgj51 PRO 41 HG2 0.09 0.22 -0.22 -0.04 2.03 2.08 2hgj51 PRO 41 HG3 0.10 -0.03 -0.07 -0.04 2.03 1.99 2hgj51 PRO 41 HD2 0.03 0.66 0.20 -0.04 3.68 4.54 2hgj51 PRO 41 HD3 0.35 -0.12 0.01 -0.04 3.65 3.84 2hgj51 TRP 42 H 0.65 0.01 0.17 -0.55 7.97 8.25 2hgj51 TRP 42 HA -0.03 0.20 0.60 -0.75 4.62 4.64 2hgj51 TRP 42 HB2 -0.03 0.00 0.09 -0.04 3.23 3.26 2hgj51 TRP 42 HB3 -0.04 0.01 0.03 -0.04 3.23 3.20 2hgj51 TRP 42 HD1 -0.02 -0.17 0.06 -0.04 7.22 7.05 2hgj51 TRP 42 HE1 -0.03 -0.05 -0.07 -0.04 10.20 10.00 2hgj51 TRP 42 HE3 -0.03 0.03 -0.00 -0.04 7.59 7.55 2hgj51 TRP 42 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.34 2hgj51 TRP 42 HZ3 -0.02 -0.01 -0.01 -0.04 7.13 7.06 2hgj51 TRP 42 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.11 2hgj51 CYS 43 H 0.34 -0.18 0.03 -0.55 8.50 8.14 2hgj51 CYS 43 HA -0.26 0.03 0.45 -0.75 4.58 4.04 2hgj51 CYS 43 HB2 0.10 -0.02 0.04 -0.04 2.97 3.05 2hgj51 CYS 43 HB3 -0.01 -0.08 -0.10 -0.04 2.97 2.74 2hgj51 ARG 44 H -0.11 0.05 0.11 -0.55 8.46 7.96 2hgj51 ARG 44 HA -0.04 0.02 0.30 -0.75 4.34 3.86 2hgj51 ARG 44 HB2 -0.02 0.19 -0.45 -0.04 1.90 1.58 2hgj51 ARG 44 HB3 0.01 -0.32 0.21 -0.04 1.80 1.66 2hgj51 ARG 44 HG2 -0.03 -0.03 -0.02 -0.04 1.67 1.55 2hgj51 ARG 44 HG3 -0.03 0.05 0.04 -0.04 1.67 1.69 2hgj51 ARG 44 HD2 -0.04 -0.09 -0.16 -0.04 3.22 2.89 2hgj51 ARG 44 HD3 -0.03 0.01 -0.18 -0.04 3.22 2.99 2hgj51 LYS 45 H 0.06 -0.03 0.15 -0.55 8.42 8.05 2hgj51 LYS 45 HA 0.03 0.25 0.72 -0.75 4.32 4.57 2hgj51 LYS 45 HB2 0.07 -0.10 0.07 -0.04 1.87 1.88 2hgj51 LYS 45 HB3 0.04 0.04 0.09 -0.04 1.79 1.91 2hgj51 LYS 45 HG2 0.00 -0.06 -0.13 -0.04 1.46 1.23 2hgj51 LYS 45 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.40 2hgj51 LYS 45 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 2hgj51 LYS 45 HD3 0.01 0.01 0.04 -0.04 1.68 1.70 2hgj51 LYS 45 HE2 0.01 0.19 0.05 -0.04 2.99 3.20 2hgj51 LYS 45 HE3 -0.02 -0.04 -0.13 -0.04 2.99 2.76 2hgj51 HIS 46 H 0.08 -0.18 -0.07 -0.55 8.41 7.69 2hgj51 HIS 46 HA -0.01 0.33 0.20 -0.75 4.63 4.40 2hgj51 HIS 46 HB2 -0.02 0.07 0.08 -0.04 3.26 3.35 2hgj51 HIS 46 HB3 -0.01 0.17 -0.39 -0.04 3.20 2.93 2hgj51 HIS 46 HD2 -0.01 0.06 -0.24 -0.04 6.97 6.75 2hgj51 HIS 46 HE1 0.00 -0.01 -0.04 -0.04 7.75 7.66 2hgj51 THR 47 H -0.67 -0.03 0.03 -0.55 8.28 7.06 2hgj51 THR 47 HA -0.52 -0.05 0.33 -0.75 4.39 3.41 2hgj51 THR 47 HB -0.08 -0.07 -0.13 -0.04 4.32 3.99 2hgj51 THR 47 HG23 -0.08 -0.02 -0.01 -0.04 1.22 1.06 2hgj51 VAL 48 H -0.12 0.07 0.05 -0.55 8.24 7.68 2hgj51 VAL 48 HA 0.00 0.05 0.20 -0.75 4.13 3.63 2hgj51 VAL 48 HB 0.01 0.02 0.09 -0.04 2.12 2.19 2hgj51 VAL 48 HG13 0.01 -0.05 -0.01 -0.04 0.97 0.88 2hgj51 VAL 48 HG23 0.06 -0.00 -0.10 -0.04 0.95 0.86 2hgj51 HIS 49 H 0.03 0.03 -0.22 -0.55 8.41 7.71 2hgj51 HIS 49 HA 0.03 -0.02 0.26 -0.75 4.63 4.14 2hgj51 HIS 49 HB2 0.02 0.02 0.53 -0.04 3.26 3.79 2hgj51 HIS 49 HB3 0.09 0.62 0.43 -0.04 3.20 4.29 2hgj51 HIS 49 HD2 0.14 0.06 -0.54 -0.04 6.97 6.58 2hgj51 HIS 49 HE1 0.12 -0.06 -0.30 -0.04 7.75 7.47 2hgj51 ARG 50 H 0.24 0.86 -0.32 -0.55 8.46 8.69 2hgj51 ARG 50 HA 0.07 -0.07 0.22 -0.75 4.34 3.80 2hgj51 ARG 50 HB2 -0.00 0.07 0.48 -0.04 1.90 2.40 2hgj51 ARG 50 HB3 0.00 -0.11 0.47 -0.04 1.80 2.12 2hgj51 ARG 50 HG2 0.04 -0.06 -0.01 -0.04 1.67 1.59 2hgj51 ARG 50 HG3 0.01 -0.04 0.06 -0.04 1.67 1.66 2hgj51 ARG 50 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 2hgj51 ARG 50 HD3 0.03 0.09 -0.18 -0.04 3.22 3.12 2hgj51 GLU 51 H 0.07 0.40 0.07 -0.55 8.60 8.59 2hgj51 GLU 51 HA 0.30 -0.17 0.35 -0.75 4.29 4.02 2hgj51 GLU 51 HB2 0.17 -0.09 0.42 -0.04 2.09 2.55 2hgj51 GLU 51 HB3 0.09 0.84 0.60 -0.04 1.99 3.48 2hgj51 GLU 51 HG2 0.05 -0.19 -0.05 -0.04 2.34 2.11 2hgj51 GLU 51 HG3 0.02 -0.04 -0.00 -0.04 2.34 2.29 2hgj51 VAL 52 H 0.05 0.89 0.21 -0.55 8.24 8.84 2hgj51 VAL 52 HA 0.02 0.20 0.41 -0.75 4.13 4.01 2hgj51 VAL 52 HB 0.02 -0.12 -0.05 -0.04 2.12 1.93 2hgj51 VAL 52 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 2hgj51 VAL 52 HG23 0.02 -0.04 -0.21 -0.04 0.95 0.67 2hgj51 LYS 53 H 0.02 0.02 0.35 -0.55 8.42 8.26 2hgj51 LYS 53 HA -0.00 -0.21 0.47 -0.75 4.32 3.82 2hgj51 LYS 53 HB2 0.01 -0.14 0.26 -0.04 1.87 1.95 2hgj51 LYS 53 HB3 0.03 0.60 0.33 -0.04 1.79 2.70 2hgj51 LYS 53 HG2 -0.05 0.03 -0.15 -0.04 1.46 1.25 2hgj51 LYS 53 HG3 -0.04 -0.17 -0.01 -0.04 1.46 1.20 2hgj51 LYS 53 HD2 -0.05 -0.04 0.03 -0.04 1.69 1.59 2hgj51 LYS 53 HD3 -0.13 -0.02 -0.08 -0.04 1.68 1.41 2hgj51 LYS 53 HE2 -0.14 0.03 -0.06 -0.04 2.99 2.78 2hgj51 LYS 53 HE3 -0.08 -0.04 -0.00 -0.04 2.99 2.82 2hgj51 ILE 54 H -0.02 0.00 0.08 -0.55 8.25 7.77 2hgj51 ILE 54 HA -0.01 0.27 0.72 -0.75 4.18 4.40 2hgj51 ILE 54 HB -0.01 0.02 -0.01 -0.04 1.89 1.85 2hgj51 ILE 54 HG12 -0.01 0.09 0.10 -0.04 1.49 1.63 2hgj51 ILE 54 HG13 -0.01 0.01 0.01 -0.04 1.21 1.18 2hgj51 ILE 54 HG23 -0.02 -0.02 0.07 -0.04 0.93 0.93 2hgj51 ILE 54 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85