============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 19 1.000 -8.190 0.046 -6.845 -99.200 -91.000 PHE 34 1.000 -3.886 4.092 2.029 -99.200 -91.000 TRP 43 1.040 0.174 5.460 -1.521 -99.200 -91.000 TRP6 43 1.020 -1.501 6.787 -2.606 -99.200 -91.000 PHE 45 1.000 2.328 -1.361 2.530 -99.200 -91.000 TYR 46 0.840 -1.834 -8.818 0.728 -99.200 -91.000 PHE 60 1.000 4.556 5.042 22.011 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ps2A9 GLU 1 HA 0.01 -0.02 0.16 -0.75 4.29 3.68 1ps2A9 GLU 1 HB2 0.01 -0.01 0.00 -0.04 2.09 2.05 1ps2A9 GLU 1 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 1ps2A9 GLU 1 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.22 1ps2A9 GLU 1 HG3 0.01 -0.00 -0.07 -0.04 2.34 2.24 1ps2A9 ALA 2 H 0.01 0.25 -0.06 -0.55 8.40 8.05 1ps2A9 ALA 2 HA 0.01 0.12 0.67 -0.75 4.34 4.38 1ps2A9 ALA 2 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.36 1ps2A9 GLN 3 H 0.01 0.22 -0.03 -0.55 8.47 8.12 1ps2A9 GLN 3 HA 0.01 0.14 0.98 -0.75 4.36 4.73 1ps2A9 GLN 3 HB2 0.01 -0.05 0.02 -0.04 2.15 2.10 1ps2A9 GLN 3 HB3 0.01 0.20 -0.18 -0.04 2.02 2.01 1ps2A9 GLN 3 HG2 0.01 -0.02 -0.14 -0.04 2.40 2.21 1ps2A9 GLN 3 HG3 0.01 -0.15 -0.54 -0.04 2.39 1.68 1ps2A9 GLN 3 HE21 0.01 0.08 -0.09 -0.04 6.97 6.92 1ps2A9 GLN 3 HE22 0.01 -0.02 -0.06 -0.04 7.69 7.58 1ps2A9 THR 4 H 0.02 0.13 0.08 -0.55 8.28 7.95 1ps2A9 THR 4 HA 0.02 0.10 0.62 -0.75 4.39 4.38 1ps2A9 THR 4 HB 0.03 0.05 0.09 -0.04 4.32 4.45 1ps2A9 THR 4 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1ps2A9 GLU 5 H 0.03 0.08 0.15 -0.55 8.60 8.32 1ps2A9 GLU 5 HA 0.04 0.16 0.70 -0.75 4.29 4.43 1ps2A9 GLU 5 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 1ps2A9 GLU 5 HB3 0.06 -0.00 -0.07 -0.04 1.99 1.93 1ps2A9 GLU 5 HG2 0.04 -0.03 -0.10 -0.04 2.34 2.21 1ps2A9 GLU 5 HG3 0.03 0.03 -0.15 -0.04 2.34 2.21 1ps2A9 THR 6 H 0.05 0.38 0.25 -0.55 8.28 8.41 1ps2A9 THR 6 HA 0.05 0.16 0.97 -0.75 4.39 4.81 1ps2A9 THR 6 HB 0.03 0.10 -0.01 -0.04 4.32 4.40 1ps2A9 THR 6 HG23 0.03 0.00 0.11 -0.04 1.22 1.32 1ps2A9 CYS 7 H 0.08 0.10 0.17 -0.55 8.50 8.30 1ps2A9 CYS 7 HA 0.22 0.22 0.83 -0.75 4.58 5.10 1ps2A9 CYS 7 HB2 0.16 -0.02 0.02 -0.04 2.97 3.09 1ps2A9 CYS 7 HB3 0.37 0.04 -0.03 -0.04 2.97 3.32 1ps2A9 THR 8 H 0.06 -0.07 0.06 -0.55 8.28 7.79 1ps2A9 THR 8 HA -0.01 0.08 0.47 -0.75 4.39 4.18 1ps2A9 THR 8 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 1ps2A9 THR 8 HG23 0.01 -0.00 0.11 -0.04 1.22 1.29 1ps2A9 VAL 9 H -0.32 0.22 0.23 -0.55 8.24 7.82 1ps2A9 VAL 9 HA -0.10 0.17 0.81 -0.75 4.13 4.26 1ps2A9 VAL 9 HB -0.44 -0.02 -0.05 -0.04 2.12 1.57 1ps2A9 VAL 9 HG13 -0.11 0.01 -0.00 -0.04 0.97 0.83 1ps2A9 VAL 9 HG23 -0.16 0.10 -0.23 -0.04 0.95 0.62 1ps2A9 ALA 10 H -0.09 0.20 0.02 -0.55 8.40 7.98 1ps2A9 ALA 10 HA -0.06 0.16 0.53 -0.75 4.34 4.21 1ps2A9 ALA 10 HB3 -0.04 0.01 0.09 -0.04 1.41 1.42 1ps2A9 PRO 11 HA -0.06 0.11 0.26 -0.51 4.44 4.24 1ps2A9 PRO 11 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.20 1ps2A9 PRO 11 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1ps2A9 PRO 11 HG2 -0.02 -0.00 0.08 -0.04 2.03 2.05 1ps2A9 PRO 11 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 1ps2A9 PRO 11 HD2 -0.04 0.02 0.25 -0.04 3.68 3.87 1ps2A9 PRO 11 HD3 -0.06 0.31 0.25 -0.04 3.65 4.10 1ps2A9 ARG 12 H -0.03 -0.00 -0.46 -0.55 8.46 7.41 1ps2A9 ARG 12 HA -0.02 0.12 0.54 -0.75 4.34 4.23 1ps2A9 ARG 12 HB2 -0.02 -0.06 0.05 -0.04 1.90 1.82 1ps2A9 ARG 12 HB3 -0.02 0.03 -0.01 -0.04 1.80 1.76 1ps2A9 ARG 12 HG2 -0.01 -0.04 -0.07 -0.04 1.67 1.51 1ps2A9 ARG 12 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.61 1ps2A9 ARG 12 HD2 -0.01 0.05 0.04 -0.04 3.22 3.25 1ps2A9 ARG 12 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 1ps2A9 GLU 13 H -0.04 0.01 -0.15 -0.55 8.60 7.88 1ps2A9 GLU 13 HA -0.02 0.19 0.79 -0.75 4.29 4.49 1ps2A9 GLU 13 HB2 -0.04 -0.09 0.17 -0.04 2.09 2.09 1ps2A9 GLU 13 HB3 -0.03 0.01 0.19 -0.04 1.99 2.12 1ps2A9 GLU 13 HG2 -0.02 0.09 -0.07 -0.04 2.34 2.29 1ps2A9 GLU 13 HG3 -0.02 -0.08 -0.07 -0.04 2.34 2.13 1ps2A9 ARG 14 H -0.04 0.26 -0.59 -0.55 8.46 7.53 1ps2A9 ARG 14 HA -0.13 0.07 0.62 -0.75 4.34 4.15 1ps2A9 ARG 14 HB2 -0.06 0.12 -0.04 -0.04 1.90 1.88 1ps2A9 ARG 14 HB3 -0.10 0.01 -0.18 -0.04 1.80 1.49 1ps2A9 ARG 14 HG2 -0.32 -0.08 -0.43 -0.04 1.67 0.79 1ps2A9 ARG 14 HG3 -0.15 -0.10 -0.73 -0.04 1.67 0.65 1ps2A9 ARG 14 HD2 -0.10 0.06 -0.06 -0.04 3.22 3.08 1ps2A9 ARG 14 HD3 -0.84 0.05 -0.10 -0.04 3.22 2.29 1ps2A9 GLN 15 H 0.00 0.20 0.10 -0.55 8.47 8.23 1ps2A9 GLN 15 HA 0.08 0.13 0.71 -0.75 4.36 4.52 1ps2A9 GLN 15 HB2 0.24 -0.01 0.24 -0.04 2.15 2.57 1ps2A9 GLN 15 HB3 0.31 0.04 0.02 -0.04 2.02 2.35 1ps2A9 GLN 15 HG2 0.04 0.03 -0.10 -0.04 2.40 2.32 1ps2A9 GLN 15 HG3 0.05 0.03 0.00 -0.04 2.39 2.44 1ps2A9 GLN 15 HE21 0.01 0.04 -0.24 -0.04 6.97 6.75 1ps2A9 GLN 15 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.59 1ps2A9 ASN 16 H 0.09 0.20 0.13 -0.55 8.53 8.40 1ps2A9 ASN 16 HA 0.09 0.07 0.43 -0.75 4.76 4.59 1ps2A9 ASN 16 HB2 0.04 0.04 0.12 -0.04 2.88 3.04 1ps2A9 ASN 16 HB3 0.07 -0.02 0.10 -0.04 2.79 2.89 1ps2A9 ASN 16 HD21 0.01 -0.00 -0.00 -0.04 7.03 6.99 1ps2A9 ASN 16 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.63 1ps2A9 CYS 17 H 0.01 0.54 0.44 -0.55 8.50 8.94 1ps2A9 CYS 17 HA 0.12 0.14 0.72 -0.75 4.58 4.80 1ps2A9 CYS 17 HB2 -0.50 -0.09 -0.29 -0.04 2.97 2.04 1ps2A9 CYS 17 HB3 -0.24 0.06 -0.40 -0.04 2.97 2.36 1ps2A9 GLY 18 H -0.05 0.23 0.15 -0.55 8.43 8.21 1ps2A9 GLY 18 HA2 0.00 0.04 0.28 -0.51 4.01 3.82 1ps2A9 GLY 18 HA3 -0.21 0.04 0.37 -0.51 4.01 3.70 1ps2A9 PHE 19 H -0.11 0.08 0.12 -0.55 8.34 7.88 1ps2A9 PHE 19 HA -0.06 0.15 0.46 -0.75 4.62 4.41 1ps2A9 PHE 19 HB2 -0.05 -0.06 0.16 -0.04 3.15 3.16 1ps2A9 PHE 19 HB3 -0.03 0.06 0.13 -0.04 3.06 3.18 1ps2A9 PHE 19 HD2 0.00 -0.07 -0.03 -0.04 7.28 7.14 1ps2A9 PHE 19 HE2 0.02 0.06 -0.14 -0.04 7.38 7.28 1ps2A9 PHE 19 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 1ps2A9 PRO 20 HA -0.33 0.05 0.59 -0.51 4.44 4.23 1ps2A9 PRO 20 HB2 -0.73 0.06 0.01 -0.04 2.28 1.57 1ps2A9 PRO 20 HB3 -0.87 0.07 0.14 -0.04 2.02 1.32 1ps2A9 PRO 20 HG2 -0.18 0.04 0.09 -0.04 2.03 1.94 1ps2A9 PRO 20 HG3 -0.24 0.12 0.07 -0.04 2.03 1.94 1ps2A9 PRO 20 HD2 0.10 -0.00 0.25 -0.04 3.68 3.98 1ps2A9 PRO 20 HD3 0.01 0.17 0.26 -0.04 3.65 4.06 1ps2A9 GLY 21 H 0.24 0.10 -0.00 -0.55 8.43 8.23 1ps2A9 GLY 21 HA2 0.22 0.08 0.35 -0.51 4.01 4.16 1ps2A9 GLY 21 HA3 0.28 -0.03 0.29 -0.51 4.01 4.04 1ps2A9 VAL 22 H 0.05 -0.03 -1.07 -0.55 8.24 6.64 1ps2A9 VAL 22 HA 0.09 -0.00 0.30 -0.75 4.13 3.75 1ps2A9 VAL 22 HB -0.13 -0.14 0.00 -0.04 2.12 1.82 1ps2A9 VAL 22 HG13 -1.20 0.00 -0.09 -0.04 0.97 -0.36 1ps2A9 VAL 22 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.82 1ps2A9 THR 23 H -0.04 0.04 0.21 -0.55 8.28 7.94 1ps2A9 THR 23 HA -0.22 0.35 0.87 -0.75 4.39 4.64 1ps2A9 THR 23 HB -0.16 -0.02 0.09 -0.04 4.32 4.19 1ps2A9 THR 23 HG23 0.03 0.09 -0.16 -0.04 1.22 1.14 1ps2A9 PRO 24 HA -0.78 0.09 0.28 -0.51 4.44 3.52 1ps2A9 PRO 24 HB2 -0.26 0.05 -0.04 -0.04 2.28 1.98 1ps2A9 PRO 24 HB3 -0.35 0.09 0.09 -0.04 2.02 1.80 1ps2A9 PRO 24 HG2 -0.30 0.04 0.07 -0.04 2.03 1.80 1ps2A9 PRO 24 HG3 -0.44 0.09 0.06 -0.04 2.03 1.71 1ps2A9 PRO 24 HD2 -0.47 0.14 0.25 -0.04 3.68 3.56 1ps2A9 PRO 24 HD3 -1.87 0.18 0.11 -0.04 3.65 2.03 1ps2A9 SER 25 H -0.22 0.02 -0.64 -0.55 8.46 7.07 1ps2A9 SER 25 HA -0.10 0.16 0.51 -0.75 4.49 4.31 1ps2A9 SER 25 HB2 -0.07 -0.04 0.06 -0.04 3.95 3.86 1ps2A9 SER 25 HB3 -0.06 0.07 0.02 -0.04 3.93 3.92 1ps2A9 GLN 26 H -0.10 0.12 0.11 -0.55 8.47 8.05 1ps2A9 GLN 26 HA -0.04 0.10 0.44 -0.75 4.36 4.11 1ps2A9 GLN 26 HB2 -0.06 -0.21 0.27 -0.04 2.15 2.10 1ps2A9 GLN 26 HB3 -0.07 0.06 0.01 -0.04 2.02 1.98 1ps2A9 GLN 26 HG2 0.00 0.06 0.05 -0.04 2.40 2.47 1ps2A9 GLN 26 HG3 -0.01 -0.03 0.09 -0.04 2.39 2.41 1ps2A9 GLN 26 HE21 0.08 -0.10 0.07 -0.04 6.97 6.98 1ps2A9 GLN 26 HE22 0.26 0.04 -0.04 -0.04 7.69 7.91 1ps2A9 CYS 27 H -0.11 0.53 -0.18 -0.55 8.50 8.18 1ps2A9 CYS 27 HA -0.07 0.07 0.33 -0.75 4.58 4.15 1ps2A9 CYS 27 HB2 0.18 -0.07 -0.17 -0.04 2.97 2.86 1ps2A9 CYS 27 HB3 0.02 0.06 -0.16 -0.04 2.97 2.85 1ps2A9 ALA 28 H -0.09 0.22 -0.61 -0.55 8.40 7.38 1ps2A9 ALA 28 HA -0.04 0.09 0.61 -0.75 4.34 4.24 1ps2A9 ALA 28 HB3 -0.06 0.00 0.18 -0.04 1.41 1.49 1ps2A9 ASN 29 H -0.05 0.24 -0.42 -0.55 8.53 7.75 1ps2A9 ASN 29 HA -0.02 0.10 0.64 -0.75 4.76 4.73 1ps2A9 ASN 29 HB2 -0.03 0.06 0.12 -0.04 2.88 2.99 1ps2A9 ASN 29 HB3 -0.02 0.03 0.09 -0.04 2.79 2.84 1ps2A9 ASN 29 HD21 -0.02 0.01 0.01 -0.04 7.03 6.99 1ps2A9 ASN 29 HD22 -0.01 -0.04 0.02 -0.04 7.74 7.67 1ps2A9 LYS 30 H -0.04 0.23 -0.14 -0.55 8.42 7.91 1ps2A9 LYS 30 HA -0.00 0.11 0.65 -0.75 4.32 4.33 1ps2A9 LYS 30 HB2 -0.05 0.00 0.06 -0.04 1.87 1.85 1ps2A9 LYS 30 HB3 -0.07 0.02 -0.07 -0.04 1.79 1.62 1ps2A9 LYS 30 HG2 0.02 0.02 -0.04 -0.04 1.46 1.42 1ps2A9 LYS 30 HG3 0.01 -0.01 0.06 -0.04 1.46 1.49 1ps2A9 LYS 30 HD2 -0.02 -0.06 -0.02 -0.04 1.69 1.54 1ps2A9 LYS 30 HD3 -0.02 0.11 -0.02 -0.04 1.68 1.71 1ps2A9 LYS 30 HE2 0.04 -0.04 0.01 -0.04 2.99 2.95 1ps2A9 LYS 30 HE3 0.05 0.01 0.00 -0.04 2.99 3.02 1ps2A9 GLY 31 H -0.04 0.16 -0.14 -0.55 8.43 7.86 1ps2A9 GLY 31 HA2 -0.01 0.01 0.21 -0.51 4.01 3.71 1ps2A9 GLY 31 HA3 0.01 0.17 0.84 -0.51 4.01 4.53 1ps2A9 CYS 32 H -0.09 0.49 0.26 -0.55 8.50 8.61 1ps2A9 CYS 32 HA -0.17 0.16 0.94 -0.75 4.58 4.76 1ps2A9 CYS 32 HB2 -0.24 -0.11 -0.04 -0.04 2.97 2.54 1ps2A9 CYS 32 HB3 -0.35 0.18 -0.11 -0.04 2.97 2.65 1ps2A9 CYS 33 H -0.13 0.35 0.22 -0.55 8.50 8.39 1ps2A9 CYS 33 HA -0.08 0.00 0.48 -0.75 4.58 4.22 1ps2A9 CYS 33 HB2 -0.11 0.11 0.01 -0.04 2.97 2.94 1ps2A9 CYS 33 HB3 -0.01 -0.04 -0.05 -0.04 2.97 2.82 1ps2A9 PHE 34 H -0.01 0.13 0.15 -0.55 8.34 8.05 1ps2A9 PHE 34 HA -0.32 0.23 0.67 -0.75 4.62 4.45 1ps2A9 PHE 34 HB2 -0.14 0.02 -0.11 -0.04 3.15 2.89 1ps2A9 PHE 34 HB3 -0.11 -0.02 0.10 -0.04 3.06 2.99 1ps2A9 PHE 34 HD2 -0.09 -0.01 -0.29 -0.04 7.28 6.85 1ps2A9 PHE 34 HE2 -0.03 0.06 -0.21 -0.04 7.38 7.16 1ps2A9 PHE 34 HZ 0.06 0.12 -0.05 -0.04 7.32 7.41 1ps2A9 ASP 35 H -0.70 0.38 0.03 -0.55 8.40 7.56 1ps2A9 ASP 35 HA -0.11 0.11 0.83 -0.75 4.63 4.71 1ps2A9 ASP 35 HB2 0.15 0.04 -0.24 -0.04 2.71 2.63 1ps2A9 ASP 35 HB3 0.29 0.07 0.12 -0.04 2.70 3.14 1ps2A9 ASP 36 H -0.24 0.19 -0.03 -0.55 8.40 7.77 1ps2A9 ASP 36 HA -1.35 0.26 0.86 -0.75 4.63 3.65 1ps2A9 ASP 36 HB2 -0.99 0.04 0.11 -0.04 2.71 1.83 1ps2A9 ASP 36 HB3 -1.16 -0.00 -0.04 -0.04 2.70 1.46 1ps2A9 THR 37 H -0.06 0.21 -0.27 -0.55 8.28 7.62 1ps2A9 THR 37 HA -0.06 0.17 0.79 -0.75 4.39 4.53 1ps2A9 THR 37 HB 0.01 0.02 0.01 -0.04 4.32 4.31 1ps2A9 THR 37 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.11 1ps2A9 VAL 38 H 0.09 0.08 0.10 -0.55 8.24 7.96 1ps2A9 VAL 38 HA 0.07 0.15 0.78 -0.75 4.13 4.37 1ps2A9 VAL 38 HB 0.09 0.02 0.07 -0.04 2.12 2.25 1ps2A9 VAL 38 HG13 0.05 0.04 0.08 -0.04 0.97 1.11 1ps2A9 VAL 38 HG23 0.04 0.01 -0.03 -0.04 0.95 0.92 1ps2A9 ARG 39 H 0.11 0.08 0.14 -0.55 8.46 8.24 1ps2A9 ARG 39 HA 0.34 0.24 0.67 -0.75 4.34 4.84 1ps2A9 ARG 39 HB2 0.16 0.04 0.05 -0.04 1.90 2.11 1ps2A9 ARG 39 HB3 0.10 -0.00 0.04 -0.04 1.80 1.90 1ps2A9 ARG 39 HG2 0.08 -0.00 0.09 -0.04 1.67 1.80 1ps2A9 ARG 39 HG3 0.20 0.06 0.14 -0.04 1.67 2.02 1ps2A9 ARG 39 HD2 0.15 0.01 0.02 -0.04 3.22 3.36 1ps2A9 ARG 39 HD3 0.18 0.03 0.00 -0.04 3.22 3.39 1ps2A9 GLY 40 H 0.04 0.14 0.09 -0.55 8.43 8.15 1ps2A9 GLY 40 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.85 1ps2A9 GLY 40 HA3 0.01 0.10 0.53 -0.51 4.01 4.13 1ps2A9 VAL 41 H 0.03 0.32 -0.97 -0.55 8.24 7.08 1ps2A9 VAL 41 HA -0.04 0.14 0.56 -0.75 4.13 4.04 1ps2A9 VAL 41 HB 0.02 0.12 0.07 -0.04 2.12 2.29 1ps2A9 VAL 41 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 1ps2A9 VAL 41 HG23 0.12 -0.01 -0.23 -0.04 0.95 0.79 1ps2A9 PRO 42 HA -0.39 0.01 0.53 -0.51 4.44 4.08 1ps2A9 PRO 42 HB2 0.01 0.07 -0.18 -0.04 2.28 2.15 1ps2A9 PRO 42 HB3 -0.09 0.02 0.03 -0.04 2.02 1.94 1ps2A9 PRO 42 HG2 0.04 0.03 -0.09 -0.04 2.03 1.97 1ps2A9 PRO 42 HG3 -0.02 0.04 0.03 -0.04 2.03 2.03 1ps2A9 PRO 42 HD2 0.02 0.10 0.15 -0.04 3.68 3.91 1ps2A9 PRO 42 HD3 -0.03 0.14 0.22 -0.04 3.65 3.94 1ps2A9 TRP 43 H -0.48 0.06 0.13 -0.55 7.97 7.13 1ps2A9 TRP 43 HA -0.20 0.32 0.74 -0.75 4.62 4.73 1ps2A9 TRP 43 HB2 -0.78 -0.06 0.08 -0.04 3.23 2.44 1ps2A9 TRP 43 HB3 -1.33 -0.19 -0.21 -0.04 3.23 1.46 1ps2A9 TRP 43 HD1 -0.11 0.11 -0.08 -0.04 7.22 7.09 1ps2A9 TRP 43 HE1 -0.03 0.18 -0.05 -0.04 10.20 10.26 1ps2A9 TRP 43 HE3 0.17 0.05 0.04 -0.04 7.59 7.81 1ps2A9 TRP 43 HZ2 0.02 -0.06 -0.04 -0.04 7.44 7.31 1ps2A9 TRP 43 HZ3 0.14 0.11 0.01 -0.04 7.13 7.34 1ps2A9 TRP 43 HH2 0.06 -0.05 -0.03 -0.04 7.19 7.13 1ps2A9 CYS 44 H -0.11 0.05 0.02 -0.55 8.50 7.91 1ps2A9 CYS 44 HA -0.32 0.28 0.52 -0.75 4.58 4.30 1ps2A9 CYS 44 HB2 0.09 -0.08 -0.02 -0.04 2.97 2.92 1ps2A9 CYS 44 HB3 -0.13 -0.01 0.06 -0.04 2.97 2.85 1ps2A9 PHE 45 H -0.96 0.72 0.33 -0.55 8.34 7.88 1ps2A9 PHE 45 HA -0.12 0.06 0.93 -0.75 4.62 4.74 1ps2A9 PHE 45 HB2 0.02 -0.08 0.20 -0.04 3.15 3.25 1ps2A9 PHE 45 HB3 -0.03 -0.09 -0.25 -0.04 3.06 2.65 1ps2A9 PHE 45 HD2 -0.01 0.15 -0.34 -0.04 7.28 7.04 1ps2A9 PHE 45 HE2 0.00 -0.12 0.04 -0.04 7.38 7.27 1ps2A9 PHE 45 HZ -0.01 -0.18 -0.13 -0.04 7.32 6.96 1ps2A9 TYR 46 H 0.38 0.27 0.24 -0.55 8.29 8.64 1ps2A9 TYR 46 HA 0.12 0.10 0.83 -0.75 4.56 4.86 1ps2A9 TYR 46 HB2 0.08 -0.06 0.13 -0.04 3.06 3.17 1ps2A9 TYR 46 HB3 0.07 0.08 0.13 -0.04 2.98 3.22 1ps2A9 TYR 46 HD2 0.05 0.02 -0.08 -0.04 7.15 7.11 1ps2A9 TYR 46 HE2 0.03 0.07 -0.05 -0.04 6.85 6.86 1ps2A9 PRO 47 HA 0.18 0.20 0.68 -0.51 4.44 4.99 1ps2A9 PRO 47 HB2 0.10 -0.14 0.06 -0.04 2.28 2.26 1ps2A9 PRO 47 HB3 0.12 -0.03 -0.08 -0.04 2.02 2.00 1ps2A9 PRO 47 HG2 0.12 0.01 -0.00 -0.04 2.03 2.11 1ps2A9 PRO 47 HG3 0.11 0.03 0.03 -0.04 2.03 2.17 1ps2A9 PRO 47 HD2 0.26 0.08 0.14 -0.04 3.68 4.11 1ps2A9 PRO 47 HD3 0.27 0.15 0.31 -0.04 3.65 4.34 1ps2A9 ASN 48 H 0.07 0.29 0.22 -0.55 8.53 8.57 1ps2A9 ASN 48 HA 0.04 0.08 0.62 -0.75 4.76 4.75 1ps2A9 ASN 48 HB2 0.02 0.00 -0.11 -0.04 2.88 2.76 1ps2A9 ASN 48 HB3 0.02 -0.01 -0.11 -0.04 2.79 2.65 1ps2A9 ASN 48 HD21 0.00 -0.05 -0.27 -0.04 7.03 6.67 1ps2A9 ASN 48 HD22 0.01 -0.03 -0.08 -0.04 7.74 7.60 1ps2A9 THR 49 H 0.03 0.16 0.07 -0.55 8.28 7.99 1ps2A9 THR 49 HA 0.03 0.10 0.48 -0.75 4.39 4.24 1ps2A9 THR 49 HB 0.02 0.05 0.04 -0.04 4.32 4.38 1ps2A9 THR 49 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 1ps2A9 ILE 50 H 0.02 0.34 0.44 -0.55 8.25 8.50 1ps2A9 ILE 50 HA 0.01 0.12 0.88 -0.75 4.18 4.43 1ps2A9 ILE 50 HB 0.01 0.07 0.03 -0.04 1.89 1.96 1ps2A9 ILE 50 HG12 0.01 0.01 -0.22 -0.04 1.49 1.25 1ps2A9 ILE 50 HG13 0.01 -0.04 -0.77 -0.04 1.21 0.37 1ps2A9 ILE 50 HG23 0.01 0.01 0.03 -0.04 0.93 0.94 1ps2A9 ILE 50 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.75 1ps2A9 ASP 51 H 0.01 0.04 0.09 -0.55 8.40 7.99 1ps2A9 ASP 51 HA 0.01 0.09 0.50 -0.75 4.63 4.48 1ps2A9 ASP 51 HB2 0.01 -0.04 0.18 -0.04 2.71 2.82 1ps2A9 ASP 51 HB3 0.01 -0.01 0.10 -0.04 2.70 2.75 1ps2A9 VAL 52 H 0.01 0.09 0.15 -0.55 8.24 7.94 1ps2A9 VAL 52 HA 0.02 0.14 0.66 -0.75 4.13 4.19 1ps2A9 VAL 52 HB 0.02 0.02 0.01 -0.04 2.12 2.13 1ps2A9 VAL 52 HG13 0.02 -0.02 0.03 -0.04 0.97 0.96 1ps2A9 VAL 52 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 1ps2A9 PRO 53 HA 0.00 0.03 0.28 -0.51 4.44 4.25 1ps2A9 PRO 53 HB2 0.00 0.13 -0.01 -0.04 2.28 2.36 1ps2A9 PRO 53 HB3 0.00 -0.01 0.13 -0.04 2.02 2.10 1ps2A9 PRO 53 HG2 0.01 0.01 0.06 -0.04 2.03 2.07 1ps2A9 PRO 53 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1ps2A9 PRO 53 HD2 0.02 0.03 0.21 -0.04 3.68 3.90 1ps2A9 PRO 53 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 1ps2A9 PRO 54 HA 0.00 0.04 0.37 -0.51 4.44 4.34 1ps2A9 PRO 54 HB2 -0.00 -0.00 0.05 -0.04 2.28 2.28 1ps2A9 PRO 54 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 1ps2A9 PRO 54 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1ps2A9 PRO 54 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1ps2A9 PRO 54 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 1ps2A9 PRO 54 HD3 -0.00 0.13 0.14 -0.04 3.65 3.88 1ps2A9 GLU 55 H -0.00 0.09 -0.20 -0.55 8.60 7.94 1ps2A9 GLU 55 HA 0.00 0.22 0.91 -0.75 4.29 4.66 1ps2A9 GLU 55 HB2 -0.00 -0.04 -0.05 -0.04 2.09 1.96 1ps2A9 GLU 55 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.91 1ps2A9 GLU 55 HG2 0.00 0.14 -0.13 -0.04 2.34 2.31 1ps2A9 GLU 55 HG3 -0.00 -0.08 -0.28 -0.04 2.34 1.94 1ps2A9 GLU 56 H 0.01 0.16 0.07 -0.55 8.60 8.28 1ps2A9 GLU 56 HA 0.01 0.15 0.74 -0.75 4.29 4.44 1ps2A9 GLU 56 HB2 0.02 -0.02 0.18 -0.04 2.09 2.23 1ps2A9 GLU 56 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 1ps2A9 GLU 56 HG2 0.02 0.09 -0.19 -0.04 2.34 2.22 1ps2A9 GLU 56 HG3 0.02 -0.00 -0.01 -0.04 2.34 2.31 1ps2A9 GLU 57 H -0.01 0.30 -0.01 -0.55 8.60 8.34 1ps2A9 GLU 57 HA -0.01 0.12 0.71 -0.75 4.29 4.36 1ps2A9 GLU 57 HB2 -0.01 -0.02 -0.36 -0.04 2.09 1.65 1ps2A9 GLU 57 HB3 -0.03 -0.01 0.07 -0.04 1.99 1.98 1ps2A9 GLU 57 HG2 -0.03 -0.02 -0.12 -0.04 2.34 2.13 1ps2A9 GLU 57 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 1ps2A9 SER 58 H -0.06 0.26 0.07 -0.55 8.46 8.19 1ps2A9 SER 58 HA -0.17 0.13 0.80 -0.75 4.49 4.50 1ps2A9 SER 58 HB2 -0.38 0.07 -0.00 -0.04 3.95 3.59 1ps2A9 SER 58 HB3 -0.11 0.05 -0.13 -0.04 3.93 3.71 1ps2A9 GLU 59 H -0.29 0.16 0.15 -0.55 8.60 8.07 1ps2A9 GLU 59 HA -0.24 0.19 0.88 -0.75 4.29 4.37 1ps2A9 GLU 59 HB2 -0.08 0.02 0.04 -0.04 2.09 2.03 1ps2A9 GLU 59 HB3 -0.10 0.02 -0.01 -0.04 1.99 1.86 1ps2A9 GLU 59 HG2 -0.15 -0.04 0.13 -0.04 2.34 2.23 1ps2A9 GLU 59 HG3 -0.13 -0.00 -0.10 -0.04 2.34 2.07 1ps2A9 PHE 60 H 0.03 0.21 0.06 -0.55 8.34 8.10 1ps2A9 PHE 60 HA 0.00 0.27 0.76 -0.75 4.62 4.89 1ps2A9 PHE 60 HB2 0.00 0.00 0.06 -0.04 3.15 3.17 1ps2A9 PHE 60 HB3 0.00 0.03 0.05 -0.04 3.06 3.09 1ps2A9 PHE 60 HD2 0.00 -0.01 -0.05 -0.04 7.28 7.19 1ps2A9 PHE 60 HE2 0.00 0.01 -0.07 -0.04 7.38 7.29 1ps2A9 PHE 60 HZ 0.00 -0.01 -0.09 -0.04 7.32 7.18