============================================================================= 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 -8.619 -0.208 -6.788 -99.200 -91.000 PHE 34 1.000 -3.583 4.029 1.657 -99.200 -91.000 TRP 43 1.040 0.454 5.840 -1.847 -99.200 -91.000 TRP6 43 1.020 -1.106 7.181 -3.076 -99.200 -91.000 PHE 45 1.000 2.659 -2.028 2.451 -99.200 -91.000 TYR 46 0.840 -1.345 -9.140 -0.154 -99.200 -91.000 PHE 60 1.000 -9.835 -18.141 10.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ps2A19 GLU 1 HA 0.01 -0.05 0.16 -0.75 4.29 3.64 1ps2A19 GLU 1 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 1ps2A19 GLU 1 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 1ps2A19 GLU 1 HG2 0.01 -0.01 -0.19 -0.04 2.34 2.11 1ps2A19 GLU 1 HG3 0.01 0.01 -0.08 -0.04 2.34 2.23 1ps2A19 ALA 2 H 0.01 0.16 0.12 -0.55 8.40 8.15 1ps2A19 ALA 2 HA 0.01 0.18 0.74 -0.75 4.34 4.51 1ps2A19 ALA 2 HB3 0.01 0.01 -0.03 -0.04 1.41 1.35 1ps2A19 GLN 3 H 0.01 0.15 0.13 -0.55 8.47 8.21 1ps2A19 GLN 3 HA 0.01 0.17 0.88 -0.75 4.36 4.67 1ps2A19 GLN 3 HB2 0.01 -0.06 0.19 -0.04 2.15 2.25 1ps2A19 GLN 3 HB3 0.01 0.11 0.06 -0.04 2.02 2.17 1ps2A19 GLN 3 HG2 0.01 -0.07 -0.09 -0.04 2.40 2.21 1ps2A19 GLN 3 HG3 0.01 0.09 -0.09 -0.04 2.39 2.36 1ps2A19 GLN 3 HE21 0.01 0.05 -0.05 -0.04 6.97 6.94 1ps2A19 GLN 3 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 1ps2A19 THR 4 H 0.01 0.24 0.17 -0.55 8.28 8.15 1ps2A19 THR 4 HA 0.01 0.15 0.77 -0.75 4.39 4.56 1ps2A19 THR 4 HB 0.01 -0.12 0.18 -0.04 4.32 4.35 1ps2A19 THR 4 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.06 1ps2A19 GLU 5 H 0.01 0.08 0.16 -0.55 8.60 8.30 1ps2A19 GLU 5 HA 0.02 -0.00 0.52 -0.75 4.29 4.07 1ps2A19 GLU 5 HB2 0.01 -0.01 0.12 -0.04 2.09 2.17 1ps2A19 GLU 5 HB3 0.01 0.01 -0.04 -0.04 1.99 1.93 1ps2A19 GLU 5 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1ps2A19 GLU 5 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 1ps2A19 THR 6 H 0.02 0.29 0.18 -0.55 8.28 8.22 1ps2A19 THR 6 HA 0.03 0.11 0.90 -0.75 4.39 4.67 1ps2A19 THR 6 HB 0.04 0.11 0.18 -0.04 4.32 4.61 1ps2A19 THR 6 HG23 0.04 -0.02 0.05 -0.04 1.22 1.25 1ps2A19 CYS 7 H 0.05 0.20 0.03 -0.55 8.50 8.23 1ps2A19 CYS 7 HA 0.08 0.16 0.94 -0.75 4.58 5.01 1ps2A19 CYS 7 HB2 0.03 -0.01 0.07 -0.04 2.97 3.02 1ps2A19 CYS 7 HB3 0.04 0.07 0.19 -0.04 2.97 3.23 1ps2A19 THR 8 H 0.11 0.21 -0.34 -0.55 8.28 7.71 1ps2A19 THR 8 HA 0.13 0.20 0.90 -0.75 4.39 4.87 1ps2A19 THR 8 HB 0.07 -0.00 -0.10 -0.04 4.32 4.24 1ps2A19 THR 8 HG23 0.05 -0.01 0.06 -0.04 1.22 1.27 1ps2A19 VAL 9 H 0.01 0.22 -0.00 -0.55 8.24 7.92 1ps2A19 VAL 9 HA 0.03 0.18 0.86 -0.75 4.13 4.45 1ps2A19 VAL 9 HB 0.00 0.05 -0.15 -0.04 2.12 1.98 1ps2A19 VAL 9 HG13 0.03 0.01 0.09 -0.04 0.97 1.05 1ps2A19 VAL 9 HG23 0.17 -0.00 -0.27 -0.04 0.95 0.80 1ps2A19 ALA 10 H -0.01 0.14 0.07 -0.55 8.40 8.05 1ps2A19 ALA 10 HA -0.04 0.15 0.48 -0.75 4.34 4.19 1ps2A19 ALA 10 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.41 1ps2A19 PRO 11 HA -0.11 0.12 0.27 -0.51 4.44 4.20 1ps2A19 PRO 11 HB2 -0.04 -0.03 0.06 -0.04 2.28 2.23 1ps2A19 PRO 11 HB3 -0.05 0.07 0.06 -0.04 2.02 2.05 1ps2A19 PRO 11 HG2 -0.03 -0.00 0.09 -0.04 2.03 2.04 1ps2A19 PRO 11 HG3 -0.03 0.07 0.08 -0.04 2.03 2.10 1ps2A19 PRO 11 HD2 -0.04 0.04 0.23 -0.04 3.68 3.87 1ps2A19 PRO 11 HD3 -0.06 0.22 0.18 -0.04 3.65 3.95 1ps2A19 ARG 12 H -0.04 0.07 -0.14 -0.55 8.46 7.79 1ps2A19 ARG 12 HA -0.03 0.12 0.48 -0.75 4.34 4.16 1ps2A19 ARG 12 HB2 -0.02 0.03 0.03 -0.04 1.90 1.91 1ps2A19 ARG 12 HB3 -0.02 -0.01 0.07 -0.04 1.80 1.80 1ps2A19 ARG 12 HG2 -0.02 -0.01 0.01 -0.04 1.67 1.61 1ps2A19 ARG 12 HG3 -0.02 -0.12 -0.05 -0.04 1.67 1.44 1ps2A19 ARG 12 HD2 -0.01 -0.00 -0.07 -0.04 3.22 3.10 1ps2A19 ARG 12 HD3 -0.01 0.03 -0.10 -0.04 3.22 3.10 1ps2A19 GLU 13 H -0.03 -0.02 -0.47 -0.55 8.60 7.53 1ps2A19 GLU 13 HA -0.00 0.10 0.53 -0.75 4.29 4.17 1ps2A19 GLU 13 HB2 -0.01 -0.11 0.15 -0.04 2.09 2.08 1ps2A19 GLU 13 HB3 0.01 0.00 0.19 -0.04 1.99 2.15 1ps2A19 GLU 13 HG2 -0.00 0.05 -0.07 -0.04 2.34 2.28 1ps2A19 GLU 13 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.19 1ps2A19 ARG 14 H -0.03 0.29 -0.92 -0.55 8.46 7.25 1ps2A19 ARG 14 HA 0.02 0.10 0.79 -0.75 4.34 4.50 1ps2A19 ARG 14 HB2 -0.11 0.18 0.06 -0.04 1.90 1.98 1ps2A19 ARG 14 HB3 -0.17 -0.04 -0.13 -0.04 1.80 1.42 1ps2A19 ARG 14 HG2 -0.30 -0.06 -0.32 -0.04 1.67 0.95 1ps2A19 ARG 14 HG3 -0.19 0.07 -0.44 -0.04 1.67 1.07 1ps2A19 ARG 14 HD2 -0.34 -0.04 -0.07 -0.04 3.22 2.72 1ps2A19 ARG 14 HD3 -0.94 0.05 -0.10 -0.04 3.22 2.19 1ps2A19 GLN 15 H 0.25 0.18 0.08 -0.55 8.47 8.44 1ps2A19 GLN 15 HA 0.12 0.16 0.86 -0.75 4.36 4.74 1ps2A19 GLN 15 HB2 0.38 -0.10 0.16 -0.04 2.15 2.55 1ps2A19 GLN 15 HB3 0.24 0.06 -0.01 -0.04 2.02 2.27 1ps2A19 GLN 15 HG2 0.04 -0.00 -0.05 -0.04 2.40 2.35 1ps2A19 GLN 15 HG3 0.08 0.04 -0.32 -0.04 2.39 2.15 1ps2A19 GLN 15 HE21 0.10 0.10 -0.16 -0.04 6.97 6.96 1ps2A19 GLN 15 HE22 0.13 0.03 -0.03 -0.04 7.69 7.77 1ps2A19 ASN 16 H 0.09 0.18 0.12 -0.55 8.53 8.37 1ps2A19 ASN 16 HA 0.06 0.10 0.45 -0.75 4.76 4.62 1ps2A19 ASN 16 HB2 0.03 0.02 0.14 -0.04 2.88 3.02 1ps2A19 ASN 16 HB3 0.05 -0.03 0.10 -0.04 2.79 2.88 1ps2A19 ASN 16 HD21 0.02 -0.04 -0.08 -0.04 7.03 6.89 1ps2A19 ASN 16 HD22 0.01 -0.02 -0.15 -0.04 7.74 7.54 1ps2A19 CYS 17 H -0.03 0.53 0.44 -0.55 8.50 8.90 1ps2A19 CYS 17 HA -0.30 0.13 0.65 -0.75 4.58 4.30 1ps2A19 CYS 17 HB2 -0.46 -0.11 -0.29 -0.04 2.97 2.07 1ps2A19 CYS 17 HB3 -0.29 -0.01 -0.31 -0.04 2.97 2.32 1ps2A19 GLY 18 H -0.07 0.29 0.09 -0.55 8.43 8.19 1ps2A19 GLY 18 HA2 -0.02 0.05 0.31 -0.51 4.01 3.85 1ps2A19 GLY 18 HA3 -0.22 0.03 0.30 -0.51 4.01 3.61 1ps2A19 PHE 19 H -0.11 0.09 0.10 -0.55 8.34 7.87 1ps2A19 PHE 19 HA -0.03 0.15 0.45 -0.75 4.62 4.43 1ps2A19 PHE 19 HB2 -0.01 -0.06 0.15 -0.04 3.15 3.19 1ps2A19 PHE 19 HB3 -0.01 0.06 0.12 -0.04 3.06 3.19 1ps2A19 PHE 19 HD2 0.02 -0.07 -0.04 -0.04 7.28 7.15 1ps2A19 PHE 19 HE2 0.02 0.06 -0.13 -0.04 7.38 7.29 1ps2A19 PHE 19 HZ 0.01 0.03 -0.05 -0.04 7.32 7.27 1ps2A19 PRO 20 HA -0.02 0.07 0.57 -0.51 4.44 4.55 1ps2A19 PRO 20 HB2 -0.37 0.07 0.01 -0.04 2.28 1.95 1ps2A19 PRO 20 HB3 -0.59 0.02 0.15 -0.04 2.02 1.55 1ps2A19 PRO 20 HG2 -0.11 0.05 0.09 -0.04 2.03 2.01 1ps2A19 PRO 20 HG3 -0.20 0.10 0.08 -0.04 2.03 1.97 1ps2A19 PRO 20 HD2 0.15 0.01 0.25 -0.04 3.68 4.04 1ps2A19 PRO 20 HD3 0.06 0.17 0.26 -0.04 3.65 4.10 1ps2A19 GLY 21 H 0.31 0.10 -0.00 -0.55 8.43 8.29 1ps2A19 GLY 21 HA2 0.24 0.08 0.35 -0.51 4.01 4.17 1ps2A19 GLY 21 HA3 0.30 -0.02 0.28 -0.51 4.01 4.06 1ps2A19 VAL 22 H 0.09 -0.03 -1.05 -0.55 8.24 6.70 1ps2A19 VAL 22 HA 0.07 0.00 0.28 -0.75 4.13 3.73 1ps2A19 VAL 22 HB -0.16 -0.15 0.02 -0.04 2.12 1.79 1ps2A19 VAL 22 HG13 -1.15 0.00 -0.10 -0.04 0.97 -0.32 1ps2A19 VAL 22 HG23 0.06 -0.02 -0.16 -0.04 0.95 0.79 1ps2A19 THR 23 H -0.08 0.04 0.20 -0.55 8.28 7.89 1ps2A19 THR 23 HA -0.24 0.36 0.89 -0.75 4.39 4.65 1ps2A19 THR 23 HB -0.13 0.03 0.12 -0.04 4.32 4.30 1ps2A19 THR 23 HG23 0.01 0.05 -0.14 -0.04 1.22 1.10 1ps2A19 PRO 24 HA -0.63 0.09 0.29 -0.51 4.44 3.67 1ps2A19 PRO 24 HB2 -0.18 0.05 -0.04 -0.04 2.28 2.07 1ps2A19 PRO 24 HB3 -0.24 0.08 0.09 -0.04 2.02 1.91 1ps2A19 PRO 24 HG2 -0.20 0.04 0.08 -0.04 2.03 1.90 1ps2A19 PRO 24 HG3 -0.28 0.09 0.08 -0.04 2.03 1.88 1ps2A19 PRO 24 HD2 -0.31 0.13 0.25 -0.04 3.68 3.71 1ps2A19 PRO 24 HD3 -0.99 0.19 0.14 -0.04 3.65 2.94 1ps2A19 SER 25 H -0.17 0.03 -0.57 -0.55 8.46 7.20 1ps2A19 SER 25 HA -0.08 0.16 0.50 -0.75 4.49 4.31 1ps2A19 SER 25 HB2 -0.07 -0.07 0.07 -0.04 3.95 3.84 1ps2A19 SER 25 HB3 -0.05 0.06 -0.03 -0.04 3.93 3.88 1ps2A19 GLN 26 H -0.10 0.11 0.07 -0.55 8.47 8.00 1ps2A19 GLN 26 HA -0.05 0.11 0.44 -0.75 4.36 4.12 1ps2A19 GLN 26 HB2 -0.08 -0.22 0.25 -0.04 2.15 2.06 1ps2A19 GLN 26 HB3 -0.07 0.07 0.02 -0.04 2.02 1.99 1ps2A19 GLN 26 HG2 -0.00 0.07 0.04 -0.04 2.40 2.46 1ps2A19 GLN 26 HG3 -0.03 -0.05 0.09 -0.04 2.39 2.36 1ps2A19 GLN 26 HE21 0.08 0.03 -0.00 -0.04 6.97 7.03 1ps2A19 GLN 26 HE22 0.17 0.02 -0.02 -0.04 7.69 7.82 1ps2A19 CYS 27 H -0.12 0.53 -0.12 -0.55 8.50 8.24 1ps2A19 CYS 27 HA -0.06 0.05 0.31 -0.75 4.58 4.13 1ps2A19 CYS 27 HB2 0.13 -0.07 -0.16 -0.04 2.97 2.84 1ps2A19 CYS 27 HB3 0.05 0.03 -0.15 -0.04 2.97 2.86 1ps2A19 ALA 28 H -0.07 0.21 -0.61 -0.55 8.40 7.38 1ps2A19 ALA 28 HA -0.03 0.14 0.69 -0.75 4.34 4.37 1ps2A19 ALA 28 HB3 -0.04 -0.01 0.15 -0.04 1.41 1.47 1ps2A19 ASN 29 H -0.05 0.25 -0.37 -0.55 8.53 7.81 1ps2A19 ASN 29 HA -0.03 0.11 0.70 -0.75 4.76 4.79 1ps2A19 ASN 29 HB2 -0.03 0.06 0.10 -0.04 2.88 2.97 1ps2A19 ASN 29 HB3 -0.03 -0.01 0.14 -0.04 2.79 2.85 1ps2A19 ASN 29 HD21 -0.02 0.01 0.05 -0.04 7.03 7.04 1ps2A19 ASN 29 HD22 -0.01 -0.04 0.05 -0.04 7.74 7.69 1ps2A19 LYS 30 H -0.05 0.10 -0.34 -0.55 8.42 7.58 1ps2A19 LYS 30 HA -0.03 0.18 0.88 -0.75 4.32 4.59 1ps2A19 LYS 30 HB2 -0.08 0.01 0.04 -0.04 1.87 1.80 1ps2A19 LYS 30 HB3 -0.06 0.00 -0.01 -0.04 1.79 1.68 1ps2A19 LYS 30 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 1ps2A19 LYS 30 HG3 -0.04 0.04 -0.18 -0.04 1.46 1.23 1ps2A19 LYS 30 HD2 -0.10 -0.03 -0.13 -0.04 1.69 1.39 1ps2A19 LYS 30 HD3 -0.07 0.05 -0.05 -0.04 1.68 1.56 1ps2A19 LYS 30 HE2 -0.02 -0.06 -0.04 -0.04 2.99 2.83 1ps2A19 LYS 30 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 1ps2A19 GLY 31 H -0.06 0.07 -0.05 -0.55 8.43 7.84 1ps2A19 GLY 31 HA2 -0.04 0.01 0.22 -0.51 4.01 3.69 1ps2A19 GLY 31 HA3 -0.03 0.19 0.88 -0.51 4.01 4.54 1ps2A19 CYS 32 H -0.10 0.24 0.21 -0.55 8.50 8.30 1ps2A19 CYS 32 HA -0.23 0.14 0.94 -0.75 4.58 4.68 1ps2A19 CYS 32 HB2 -0.16 -0.10 -0.03 -0.04 2.97 2.65 1ps2A19 CYS 32 HB3 -0.33 0.15 -0.23 -0.04 2.97 2.53 1ps2A19 CYS 33 H -0.38 0.24 0.13 -0.55 8.50 7.94 1ps2A19 CYS 33 HA -0.11 -0.02 0.48 -0.75 4.58 4.19 1ps2A19 CYS 33 HB2 -0.75 0.12 -0.01 -0.04 2.97 2.29 1ps2A19 CYS 33 HB3 -0.33 0.06 -0.06 -0.04 2.97 2.60 1ps2A19 PHE 34 H 0.12 0.10 0.18 -0.55 8.34 8.18 1ps2A19 PHE 34 HA 0.13 0.28 0.78 -0.75 4.62 5.05 1ps2A19 PHE 34 HB2 -0.00 0.00 -0.07 -0.04 3.15 3.04 1ps2A19 PHE 34 HB3 0.01 -0.03 0.06 -0.04 3.06 3.06 1ps2A19 PHE 34 HD2 0.03 -0.00 -0.25 -0.04 7.28 7.02 1ps2A19 PHE 34 HE2 0.04 0.04 -0.13 -0.04 7.38 7.29 1ps2A19 PHE 34 HZ 0.21 0.09 -0.06 -0.04 7.32 7.52 1ps2A19 ASP 35 H -0.54 0.40 0.09 -0.55 8.40 7.80 1ps2A19 ASP 35 HA -0.00 0.07 0.73 -0.75 4.63 4.68 1ps2A19 ASP 35 HB2 0.31 0.11 -0.22 -0.04 2.71 2.87 1ps2A19 ASP 35 HB3 0.06 0.06 0.18 -0.04 2.70 2.97 1ps2A19 ASP 36 H -0.15 0.19 -0.02 -0.55 8.40 7.87 1ps2A19 ASP 36 HA -1.19 0.22 0.87 -0.75 4.63 3.78 1ps2A19 ASP 36 HB2 -0.92 0.04 0.11 -0.04 2.71 1.89 1ps2A19 ASP 36 HB3 -0.61 -0.01 0.02 -0.04 2.70 2.05 1ps2A19 THR 37 H -0.09 0.22 -0.14 -0.55 8.28 7.72 1ps2A19 THR 37 HA -0.09 0.21 0.94 -0.75 4.39 4.69 1ps2A19 THR 37 HB -0.02 0.00 -0.02 -0.04 4.32 4.24 1ps2A19 THR 37 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 1ps2A19 VAL 38 H 0.07 0.07 0.13 -0.55 8.24 7.96 1ps2A19 VAL 38 HA 0.06 0.19 0.93 -0.75 4.13 4.55 1ps2A19 VAL 38 HB 0.05 0.02 0.04 -0.04 2.12 2.19 1ps2A19 VAL 38 HG13 0.03 0.07 0.07 -0.04 0.97 1.09 1ps2A19 VAL 38 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 1ps2A19 ARG 39 H 0.10 0.12 0.15 -0.55 8.46 8.28 1ps2A19 ARG 39 HA 0.35 0.25 0.80 -0.75 4.34 4.98 1ps2A19 ARG 39 HB2 0.10 -0.00 0.09 -0.04 1.90 2.05 1ps2A19 ARG 39 HB3 0.11 -0.02 0.09 -0.04 1.80 1.94 1ps2A19 ARG 39 HG2 0.32 0.01 0.00 -0.04 1.67 1.95 1ps2A19 ARG 39 HG3 0.28 0.03 -0.25 -0.04 1.67 1.69 1ps2A19 ARG 39 HD2 0.09 0.02 -0.04 -0.04 3.22 3.25 1ps2A19 ARG 39 HD3 0.09 -0.01 -0.00 -0.04 3.22 3.26 1ps2A19 GLY 40 H -0.00 0.16 0.11 -0.55 8.43 8.15 1ps2A19 GLY 40 HA2 -0.05 -0.01 0.38 -0.51 4.01 3.81 1ps2A19 GLY 40 HA3 -0.02 0.11 0.55 -0.51 4.01 4.13 1ps2A19 VAL 41 H -0.04 0.12 -1.14 -0.55 8.24 6.63 1ps2A19 VAL 41 HA -0.12 0.18 0.71 -0.75 4.13 4.14 1ps2A19 VAL 41 HB -0.12 0.14 0.02 -0.04 2.12 2.11 1ps2A19 VAL 41 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.74 1ps2A19 VAL 41 HG23 -0.00 -0.00 -0.29 -0.04 0.95 0.62 1ps2A19 PRO 42 HA -0.44 0.00 0.53 -0.51 4.44 4.02 1ps2A19 PRO 42 HB2 -0.07 0.09 -0.15 -0.04 2.28 2.12 1ps2A19 PRO 42 HB3 -0.13 0.01 0.04 -0.04 2.02 1.90 1ps2A19 PRO 42 HG2 -0.07 0.05 -0.08 -0.04 2.03 1.89 1ps2A19 PRO 42 HG3 -0.08 0.03 0.03 -0.04 2.03 1.96 1ps2A19 PRO 42 HD2 -0.16 0.14 0.11 -0.04 3.68 3.73 1ps2A19 PRO 42 HD3 -0.12 0.12 0.19 -0.04 3.65 3.80 1ps2A19 TRP 43 H -0.54 0.09 0.15 -0.55 7.97 7.12 1ps2A19 TRP 43 HA -0.30 0.34 0.59 -0.75 4.62 4.49 1ps2A19 TRP 43 HB2 -0.62 -0.01 0.04 -0.04 3.23 2.60 1ps2A19 TRP 43 HB3 -1.32 -0.19 -0.30 -0.04 3.23 1.38 1ps2A19 TRP 43 HD1 -0.19 0.15 0.06 -0.04 7.22 7.19 1ps2A19 TRP 43 HE1 -0.06 0.35 0.09 -0.04 10.20 10.54 1ps2A19 TRP 43 HE3 0.26 0.08 0.05 -0.04 7.59 7.94 1ps2A19 TRP 43 HZ2 0.01 -0.06 -0.02 -0.04 7.44 7.33 1ps2A19 TRP 43 HZ3 0.13 0.07 -0.02 -0.04 7.13 7.27 1ps2A19 TRP 43 HH2 0.05 -0.03 -0.01 -0.04 7.19 7.15 1ps2A19 CYS 44 H 0.04 0.04 -0.08 -0.55 8.50 7.95 1ps2A19 CYS 44 HA 0.16 0.24 0.64 -0.75 4.58 4.87 1ps2A19 CYS 44 HB2 0.34 -0.08 -0.05 -0.04 2.97 3.14 1ps2A19 CYS 44 HB3 0.01 0.05 0.05 -0.04 2.97 3.04 1ps2A19 PHE 45 H 0.07 0.79 0.24 -0.55 8.34 8.89 1ps2A19 PHE 45 HA -0.11 -0.07 1.00 -0.75 4.62 4.69 1ps2A19 PHE 45 HB2 0.02 -0.05 0.12 -0.04 3.15 3.20 1ps2A19 PHE 45 HB3 -0.03 -0.02 -0.31 -0.04 3.06 2.65 1ps2A19 PHE 45 HD2 -0.01 -0.02 -0.04 -0.04 7.28 7.18 1ps2A19 PHE 45 HE2 -0.00 -0.12 -0.19 -0.04 7.38 7.02 1ps2A19 PHE 45 HZ 0.01 0.25 -0.03 -0.04 7.32 7.51 1ps2A19 TYR 46 H 0.25 0.34 0.23 -0.55 8.29 8.56 1ps2A19 TYR 46 HA -0.13 0.07 0.58 -0.75 4.56 4.33 1ps2A19 TYR 46 HB2 0.04 -0.08 0.15 -0.04 3.06 3.14 1ps2A19 TYR 46 HB3 -0.02 0.13 0.16 -0.04 2.98 3.21 1ps2A19 TYR 46 HD2 -0.00 0.03 -0.04 -0.04 7.15 7.09 1ps2A19 TYR 46 HE2 -0.01 0.05 -0.05 -0.04 6.85 6.80 1ps2A19 PRO 47 HA -0.13 0.11 0.62 -0.51 4.44 4.53 1ps2A19 PRO 47 HB2 -0.00 -0.04 -0.01 -0.04 2.28 2.19 1ps2A19 PRO 47 HB3 -0.07 0.01 0.06 -0.04 2.02 1.97 1ps2A19 PRO 47 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 1ps2A19 PRO 47 HG3 -0.01 0.19 0.13 -0.04 2.03 2.30 1ps2A19 PRO 47 HD2 0.16 0.07 0.23 -0.04 3.68 4.10 1ps2A19 PRO 47 HD3 0.20 0.16 0.34 -0.04 3.65 4.30 1ps2A19 ASN 48 H 0.03 0.31 0.14 -0.55 8.53 8.46 1ps2A19 ASN 48 HA 0.04 0.13 0.84 -0.75 4.76 5.01 1ps2A19 ASN 48 HB2 0.08 0.07 0.13 -0.04 2.88 3.12 1ps2A19 ASN 48 HB3 0.05 -0.02 0.02 -0.04 2.79 2.81 1ps2A19 ASN 48 HD21 0.09 0.01 -0.06 -0.04 7.03 7.03 1ps2A19 ASN 48 HD22 0.06 -0.03 -0.02 -0.04 7.74 7.70 1ps2A19 THR 49 H 0.02 0.16 0.05 -0.55 8.28 7.97 1ps2A19 THR 49 HA 0.02 -0.08 0.65 -0.75 4.39 4.23 1ps2A19 THR 49 HB 0.02 0.04 -0.05 -0.04 4.32 4.28 1ps2A19 THR 49 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 1ps2A19 ILE 50 H 0.02 0.26 0.23 -0.55 8.25 8.21 1ps2A19 ILE 50 HA 0.01 0.17 0.92 -0.75 4.18 4.53 1ps2A19 ILE 50 HB 0.02 0.02 0.09 -0.04 1.89 1.98 1ps2A19 ILE 50 HG12 0.02 0.04 -0.19 -0.04 1.49 1.32 1ps2A19 ILE 50 HG13 0.03 0.09 -0.42 -0.04 1.21 0.86 1ps2A19 ILE 50 HG23 0.01 -0.00 -0.00 -0.04 0.93 0.90 1ps2A19 ILE 50 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.83 1ps2A19 ASP 51 H 0.01 0.29 0.14 -0.55 8.40 8.29 1ps2A19 ASP 51 HA 0.01 0.07 0.46 -0.75 4.63 4.41 1ps2A19 ASP 51 HB2 0.01 -0.07 0.02 -0.04 2.71 2.62 1ps2A19 ASP 51 HB3 0.01 0.10 -0.27 -0.04 2.70 2.50 1ps2A19 VAL 52 H 0.01 0.09 0.08 -0.55 8.24 7.87 1ps2A19 VAL 52 HA 0.01 0.19 0.76 -0.75 4.13 4.33 1ps2A19 VAL 52 HB 0.00 0.03 0.05 -0.04 2.12 2.16 1ps2A19 VAL 52 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 1ps2A19 VAL 52 HG23 0.00 -0.06 0.05 -0.04 0.95 0.90 1ps2A19 PRO 53 HA 0.00 0.04 0.30 -0.51 4.44 4.28 1ps2A19 PRO 53 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1ps2A19 PRO 53 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1ps2A19 PRO 53 HG2 0.00 -0.00 0.12 -0.04 2.03 2.10 1ps2A19 PRO 53 HG3 0.00 0.02 0.11 -0.04 2.03 2.12 1ps2A19 PRO 53 HD2 0.00 0.02 0.26 -0.04 3.68 3.93 1ps2A19 PRO 53 HD3 0.00 0.16 0.21 -0.04 3.65 3.99 1ps2A19 PRO 54 HA 0.00 -0.01 0.31 -0.51 4.44 4.23 1ps2A19 PRO 54 HB2 0.00 -0.05 0.07 -0.04 2.28 2.26 1ps2A19 PRO 54 HB3 0.00 0.00 0.07 -0.04 2.02 2.05 1ps2A19 PRO 54 HG2 0.00 -0.01 -0.01 -0.04 2.03 1.97 1ps2A19 PRO 54 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 1ps2A19 PRO 54 HD2 0.00 0.04 -0.04 -0.04 3.68 3.64 1ps2A19 PRO 54 HD3 0.00 0.09 0.09 -0.04 3.65 3.79 1ps2A19 GLU 55 H 0.00 -0.02 -0.11 -0.55 8.60 7.92 1ps2A19 GLU 55 HA 0.00 0.03 0.49 -0.75 4.29 4.06 1ps2A19 GLU 55 HB2 0.00 -0.07 0.10 -0.04 2.09 2.08 1ps2A19 GLU 55 HB3 0.01 0.01 -0.05 -0.04 1.99 1.91 1ps2A19 GLU 55 HG2 0.00 0.04 0.02 -0.04 2.34 2.37 1ps2A19 GLU 55 HG3 0.00 0.01 0.12 -0.04 2.34 2.43 1ps2A19 GLU 56 H 0.00 0.13 0.16 -0.55 8.60 8.35 1ps2A19 GLU 56 HA 0.01 0.19 0.77 -0.75 4.29 4.51 1ps2A19 GLU 56 HB2 0.01 -0.08 0.03 -0.04 2.09 2.01 1ps2A19 GLU 56 HB3 0.01 -0.01 -0.06 -0.04 1.99 1.89 1ps2A19 GLU 56 HG2 0.01 0.21 -0.05 -0.04 2.34 2.46 1ps2A19 GLU 56 HG3 0.00 0.09 -0.35 -0.04 2.34 2.04 1ps2A19 GLU 57 H 0.01 0.20 0.05 -0.55 8.60 8.32 1ps2A19 GLU 57 HA 0.01 0.12 0.87 -0.75 4.29 4.54 1ps2A19 GLU 57 HB2 0.01 -0.01 0.01 -0.04 2.09 2.06 1ps2A19 GLU 57 HB3 0.02 0.08 -0.08 -0.04 1.99 1.97 1ps2A19 GLU 57 HG2 0.01 0.02 -0.04 -0.04 2.34 2.29 1ps2A19 GLU 57 HG3 0.01 -0.04 -0.22 -0.04 2.34 2.05 1ps2A19 SER 58 H 0.02 0.11 0.15 -0.55 8.46 8.19 1ps2A19 SER 58 HA 0.03 0.16 0.69 -0.75 4.49 4.61 1ps2A19 SER 58 HB2 0.04 0.02 -0.00 -0.04 3.95 3.97 1ps2A19 SER 58 HB3 0.02 0.02 0.02 -0.04 3.93 3.95 1ps2A19 GLU 59 H 0.06 0.20 0.15 -0.55 8.60 8.47 1ps2A19 GLU 59 HA 0.07 0.17 0.90 -0.75 4.29 4.67 1ps2A19 GLU 59 HB2 0.03 0.03 -0.15 -0.04 2.09 1.96 1ps2A19 GLU 59 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 1ps2A19 GLU 59 HG2 0.02 0.04 -0.10 -0.04 2.34 2.26 1ps2A19 GLU 59 HG3 0.03 0.01 0.07 -0.04 2.34 2.41 1ps2A19 PHE 60 H 0.13 0.26 0.03 -0.55 8.34 8.21 1ps2A19 PHE 60 HA 0.00 0.22 0.58 -0.75 4.62 4.67 1ps2A19 PHE 60 HB2 0.00 0.02 -0.29 -0.04 3.15 2.84 1ps2A19 PHE 60 HB3 0.00 0.01 -0.00 -0.04 3.06 3.03 1ps2A19 PHE 60 HD2 0.00 0.04 0.04 -0.04 7.28 7.32 1ps2A19 PHE 60 HE2 0.00 -0.01 0.01 -0.04 7.38 7.35 1ps2A19 PHE 60 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28