============================================================================= 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 -8.574 -0.179 -6.889 -99.200 -91.000 PHE 34 1.000 -3.640 3.885 1.855 -99.200 -91.000 TRP 43 1.040 0.141 5.833 -1.739 -99.200 -91.000 TRP6 43 1.020 -1.483 7.107 -2.956 -99.200 -91.000 PHE 45 1.000 2.629 -2.128 2.484 -99.200 -91.000 TYR 46 0.840 -1.351 -9.340 0.023 -99.200 -91.000 PHE 60 1.000 5.116 -36.995 9.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ps2A12 GLU 1 HA 0.00 -0.04 0.17 -0.75 4.29 3.67 1ps2A12 GLU 1 HB2 0.00 0.02 0.01 -0.04 2.09 2.08 1ps2A12 GLU 1 HB3 0.00 -0.11 0.05 -0.04 1.99 1.90 1ps2A12 GLU 1 HG2 0.00 -0.00 0.05 -0.04 2.34 2.35 1ps2A12 GLU 1 HG3 0.00 0.01 0.05 -0.04 2.34 2.36 1ps2A12 ALA 2 H 0.01 0.09 0.00 -0.55 8.40 7.96 1ps2A12 ALA 2 HA 0.01 0.21 0.68 -0.75 4.34 4.48 1ps2A12 ALA 2 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 1ps2A12 GLN 3 H 0.01 0.17 -0.06 -0.55 8.47 8.03 1ps2A12 GLN 3 HA 0.01 0.23 0.93 -0.75 4.36 4.78 1ps2A12 GLN 3 HB2 0.00 -0.03 0.19 -0.04 2.15 2.27 1ps2A12 GLN 3 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1ps2A12 GLN 3 HG2 0.00 0.01 0.04 -0.04 2.40 2.42 1ps2A12 GLN 3 HG3 0.01 0.08 0.08 -0.04 2.39 2.52 1ps2A12 GLN 3 HE21 0.01 0.18 -0.17 -0.04 6.97 6.94 1ps2A12 GLN 3 HE22 0.01 -0.04 -0.09 -0.04 7.69 7.52 1ps2A12 THR 4 H 0.01 0.41 0.17 -0.55 8.28 8.32 1ps2A12 THR 4 HA 0.01 0.10 0.54 -0.75 4.39 4.28 1ps2A12 THR 4 HB 0.01 -0.00 0.08 -0.04 4.32 4.37 1ps2A12 THR 4 HG23 0.01 -0.00 -0.01 -0.04 1.22 1.17 1ps2A12 GLU 5 H 0.01 0.13 0.15 -0.55 8.60 8.34 1ps2A12 GLU 5 HA 0.01 0.10 0.76 -0.75 4.29 4.41 1ps2A12 GLU 5 HB2 0.00 -0.01 0.11 -0.04 2.09 2.16 1ps2A12 GLU 5 HB3 0.00 0.03 0.00 -0.04 1.99 1.98 1ps2A12 GLU 5 HG2 0.00 0.03 -0.06 -0.04 2.34 2.28 1ps2A12 GLU 5 HG3 0.00 -0.03 0.04 -0.04 2.34 2.32 1ps2A12 THR 6 H 0.02 0.19 0.15 -0.55 8.28 8.09 1ps2A12 THR 6 HA 0.03 0.12 0.96 -0.75 4.39 4.74 1ps2A12 THR 6 HB 0.03 0.27 0.21 -0.04 4.32 4.79 1ps2A12 THR 6 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 1ps2A12 CYS 7 H 0.06 0.08 0.16 -0.55 8.50 8.25 1ps2A12 CYS 7 HA 0.07 0.14 0.91 -0.75 4.58 4.95 1ps2A12 CYS 7 HB2 0.05 -0.03 -0.00 -0.04 2.97 2.94 1ps2A12 CYS 7 HB3 0.03 0.10 0.02 -0.04 2.97 3.08 1ps2A12 THR 8 H 0.09 -0.10 0.10 -0.55 8.28 7.82 1ps2A12 THR 8 HA 0.12 0.08 0.47 -0.75 4.39 4.31 1ps2A12 THR 8 HB 0.06 -0.02 0.10 -0.04 4.32 4.41 1ps2A12 THR 8 HG23 0.04 -0.02 0.07 -0.04 1.22 1.27 1ps2A12 VAL 9 H 0.00 0.20 0.18 -0.55 8.24 8.07 1ps2A12 VAL 9 HA 0.04 0.12 0.69 -0.75 4.13 4.22 1ps2A12 VAL 9 HB 0.01 0.02 -0.17 -0.04 2.12 1.95 1ps2A12 VAL 9 HG13 0.04 -0.00 0.05 -0.04 0.97 1.02 1ps2A12 VAL 9 HG23 0.20 0.07 -0.45 -0.04 0.95 0.74 1ps2A12 ALA 10 H 0.00 0.15 0.08 -0.55 8.40 8.08 1ps2A12 ALA 10 HA -0.03 0.17 0.54 -0.75 4.34 4.27 1ps2A12 ALA 10 HB3 -0.01 -0.02 0.11 -0.04 1.41 1.45 1ps2A12 PRO 11 HA -0.10 0.11 0.27 -0.51 4.44 4.21 1ps2A12 PRO 11 HB2 -0.04 0.02 -0.03 -0.04 2.28 2.19 1ps2A12 PRO 11 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 1ps2A12 PRO 11 HG2 -0.03 0.00 0.08 -0.04 2.03 2.04 1ps2A12 PRO 11 HG3 -0.03 0.06 0.09 -0.04 2.03 2.10 1ps2A12 PRO 11 HD2 -0.03 0.03 0.25 -0.04 3.68 3.89 1ps2A12 PRO 11 HD3 -0.05 0.22 0.21 -0.04 3.65 3.99 1ps2A12 ARG 12 H -0.03 -0.03 -0.48 -0.55 8.46 7.37 1ps2A12 ARG 12 HA -0.03 0.16 0.66 -0.75 4.34 4.38 1ps2A12 ARG 12 HB2 -0.01 -0.07 0.06 -0.04 1.90 1.83 1ps2A12 ARG 12 HB3 -0.01 0.03 -0.03 -0.04 1.80 1.75 1ps2A12 ARG 12 HG2 -0.02 0.06 0.00 -0.04 1.67 1.67 1ps2A12 ARG 12 HG3 -0.02 -0.04 -0.04 -0.04 1.67 1.53 1ps2A12 ARG 12 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 1ps2A12 ARG 12 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1ps2A12 GLU 13 H -0.02 -0.03 -0.11 -0.55 8.60 7.90 1ps2A12 GLU 13 HA 0.01 0.09 0.46 -0.75 4.29 4.10 1ps2A12 GLU 13 HB2 0.00 -0.13 0.20 -0.04 2.09 2.12 1ps2A12 GLU 13 HB3 0.02 0.03 0.21 -0.04 1.99 2.21 1ps2A12 GLU 13 HG2 0.00 0.04 -0.03 -0.04 2.34 2.32 1ps2A12 GLU 13 HG3 0.00 -0.08 0.04 -0.04 2.34 2.26 1ps2A12 ARG 14 H -0.02 0.40 -1.06 -0.55 8.46 7.24 1ps2A12 ARG 14 HA 0.06 0.14 0.78 -0.75 4.34 4.57 1ps2A12 ARG 14 HB2 -0.09 0.06 0.02 -0.04 1.90 1.85 1ps2A12 ARG 14 HB3 -0.19 0.01 -0.13 -0.04 1.80 1.45 1ps2A12 ARG 14 HG2 -0.18 -0.01 -0.55 -0.04 1.67 0.88 1ps2A12 ARG 14 HG3 -0.13 -0.01 -0.38 -0.04 1.67 1.11 1ps2A12 ARG 14 HD2 -0.26 -0.04 -0.08 -0.04 3.22 2.80 1ps2A12 ARG 14 HD3 -0.73 0.09 -0.13 -0.04 3.22 2.40 1ps2A12 GLN 15 H 0.26 0.22 0.07 -0.55 8.47 8.48 1ps2A12 GLN 15 HA 0.11 0.13 0.77 -0.75 4.36 4.62 1ps2A12 GLN 15 HB2 0.25 -0.00 0.17 -0.04 2.15 2.53 1ps2A12 GLN 15 HB3 0.25 0.05 -0.01 -0.04 2.02 2.27 1ps2A12 GLN 15 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.34 1ps2A12 GLN 15 HG3 0.06 0.03 -0.07 -0.04 2.39 2.37 1ps2A12 GLN 15 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.85 1ps2A12 GLN 15 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 1ps2A12 ASN 16 H 0.10 0.17 0.15 -0.55 8.53 8.41 1ps2A12 ASN 16 HA 0.11 0.14 0.47 -0.75 4.76 4.72 1ps2A12 ASN 16 HB2 0.05 0.02 0.17 -0.04 2.88 3.07 1ps2A12 ASN 16 HB3 0.07 -0.04 0.03 -0.04 2.79 2.81 1ps2A12 ASN 16 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 1ps2A12 ASN 16 HD22 -0.02 -0.05 0.01 -0.04 7.74 7.65 1ps2A12 CYS 17 H 0.04 0.57 0.35 -0.55 8.50 8.91 1ps2A12 CYS 17 HA -0.10 0.15 0.70 -0.75 4.58 4.57 1ps2A12 CYS 17 HB2 -0.34 -0.08 -0.31 -0.04 2.97 2.19 1ps2A12 CYS 17 HB3 -0.22 -0.04 -0.28 -0.04 2.97 2.39 1ps2A12 GLY 18 H -0.02 0.29 0.10 -0.55 8.43 8.26 1ps2A12 GLY 18 HA2 -0.01 0.07 0.35 -0.51 4.01 3.91 1ps2A12 GLY 18 HA3 -0.20 0.02 0.29 -0.51 4.01 3.61 1ps2A12 PHE 19 H -0.13 0.08 0.11 -0.55 8.34 7.85 1ps2A12 PHE 19 HA -0.02 0.16 0.46 -0.75 4.62 4.46 1ps2A12 PHE 19 HB2 -0.01 -0.06 0.16 -0.04 3.15 3.20 1ps2A12 PHE 19 HB3 -0.01 0.06 0.13 -0.04 3.06 3.20 1ps2A12 PHE 19 HD2 0.02 -0.06 -0.04 -0.04 7.28 7.16 1ps2A12 PHE 19 HE2 0.02 0.06 -0.13 -0.04 7.38 7.29 1ps2A12 PHE 19 HZ 0.01 0.03 -0.04 -0.04 7.32 7.28 1ps2A12 PRO 20 HA -0.05 0.06 0.56 -0.51 4.44 4.50 1ps2A12 PRO 20 HB2 -0.47 0.07 0.02 -0.04 2.28 1.86 1ps2A12 PRO 20 HB3 -0.62 0.03 0.15 -0.04 2.02 1.55 1ps2A12 PRO 20 HG2 -0.12 0.05 0.10 -0.04 2.03 2.02 1ps2A12 PRO 20 HG3 -0.19 0.12 0.11 -0.04 2.03 2.03 1ps2A12 PRO 20 HD2 0.14 0.01 0.26 -0.04 3.68 4.05 1ps2A12 PRO 20 HD3 0.06 0.17 0.27 -0.04 3.65 4.12 1ps2A12 GLY 21 H 0.30 0.10 -0.01 -0.55 8.43 8.28 1ps2A12 GLY 21 HA2 0.23 0.09 0.37 -0.51 4.01 4.20 1ps2A12 GLY 21 HA3 0.29 -0.03 0.30 -0.51 4.01 4.06 1ps2A12 VAL 22 H 0.09 -0.03 -1.07 -0.55 8.24 6.68 1ps2A12 VAL 22 HA 0.06 0.02 0.27 -0.75 4.13 3.73 1ps2A12 VAL 22 HB -0.19 -0.22 0.08 -0.04 2.12 1.75 1ps2A12 VAL 22 HG13 -1.17 0.00 -0.08 -0.04 0.97 -0.32 1ps2A12 VAL 22 HG23 0.04 -0.02 -0.16 -0.04 0.95 0.78 1ps2A12 THR 23 H -0.13 0.06 0.19 -0.55 8.28 7.86 1ps2A12 THR 23 HA -0.22 0.31 0.73 -0.75 4.39 4.46 1ps2A12 THR 23 HB -0.12 0.01 0.10 -0.04 4.32 4.27 1ps2A12 THR 23 HG23 0.02 0.11 -0.12 -0.04 1.22 1.19 1ps2A12 PRO 24 HA -0.81 0.08 0.28 -0.51 4.44 3.48 1ps2A12 PRO 24 HB2 -0.17 0.06 -0.05 -0.04 2.28 2.07 1ps2A12 PRO 24 HB3 -0.19 0.08 0.08 -0.04 2.02 1.95 1ps2A12 PRO 24 HG2 -0.17 0.05 0.07 -0.04 2.03 1.93 1ps2A12 PRO 24 HG3 -0.17 0.09 0.07 -0.04 2.03 1.98 1ps2A12 PRO 24 HD2 -0.28 0.15 0.25 -0.04 3.68 3.76 1ps2A12 PRO 24 HD3 -0.93 0.17 0.12 -0.04 3.65 2.96 1ps2A12 SER 25 H -0.19 0.01 -0.67 -0.55 8.46 7.07 1ps2A12 SER 25 HA -0.09 0.17 0.50 -0.75 4.49 4.31 1ps2A12 SER 25 HB2 -0.06 0.07 -0.00 -0.04 3.95 3.92 1ps2A12 SER 25 HB3 -0.08 0.01 0.03 -0.04 3.93 3.86 1ps2A12 GLN 26 H -0.12 0.10 0.09 -0.55 8.47 7.99 1ps2A12 GLN 26 HA -0.06 0.10 0.45 -0.75 4.36 4.10 1ps2A12 GLN 26 HB2 -0.11 -0.23 0.27 -0.04 2.15 2.05 1ps2A12 GLN 26 HB3 -0.10 0.05 0.02 -0.04 2.02 1.94 1ps2A12 GLN 26 HG2 -0.01 0.06 0.05 -0.04 2.40 2.45 1ps2A12 GLN 26 HG3 -0.03 -0.03 0.06 -0.04 2.39 2.35 1ps2A12 GLN 26 HE21 0.07 0.02 -0.00 -0.04 6.97 7.02 1ps2A12 GLN 26 HE22 0.15 0.02 -0.02 -0.04 7.69 7.81 1ps2A12 CYS 27 H -0.19 0.51 -0.12 -0.55 8.50 8.15 1ps2A12 CYS 27 HA -0.08 0.03 0.34 -0.75 4.58 4.12 1ps2A12 CYS 27 HB2 -0.03 -0.08 -0.13 -0.04 2.97 2.69 1ps2A12 CYS 27 HB3 -0.09 0.04 -0.15 -0.04 2.97 2.73 1ps2A12 ALA 28 H -0.11 0.21 -0.59 -0.55 8.40 7.36 1ps2A12 ALA 28 HA -0.04 0.13 0.57 -0.75 4.34 4.24 1ps2A12 ALA 28 HB3 -0.05 -0.01 0.14 -0.04 1.41 1.45 1ps2A12 ASN 29 H -0.07 0.20 -0.53 -0.55 8.53 7.59 1ps2A12 ASN 29 HA -0.03 0.06 0.55 -0.75 4.76 4.59 1ps2A12 ASN 29 HB2 -0.05 0.11 0.20 -0.04 2.88 3.10 1ps2A12 ASN 29 HB3 -0.04 -0.01 0.10 -0.04 2.79 2.80 1ps2A12 ASN 29 HD21 -0.02 -0.06 -0.05 -0.04 7.03 6.85 1ps2A12 ASN 29 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.63 1ps2A12 LYS 30 H -0.06 0.23 -0.07 -0.55 8.42 7.97 1ps2A12 LYS 30 HA -0.03 0.12 0.63 -0.75 4.32 4.29 1ps2A12 LYS 30 HB2 -0.07 0.00 0.14 -0.04 1.87 1.90 1ps2A12 LYS 30 HB3 -0.06 0.02 -0.04 -0.04 1.79 1.66 1ps2A12 LYS 30 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 1ps2A12 LYS 30 HG3 -0.03 -0.03 -0.04 -0.04 1.46 1.32 1ps2A12 LYS 30 HD2 -0.04 0.04 -0.00 -0.04 1.69 1.64 1ps2A12 LYS 30 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 1ps2A12 LYS 30 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 1ps2A12 LYS 30 HE3 -0.08 0.03 -0.01 -0.04 2.99 2.88 1ps2A12 GLY 31 H -0.07 0.11 0.03 -0.55 8.43 7.95 1ps2A12 GLY 31 HA2 -0.05 0.04 0.16 -0.51 4.01 3.65 1ps2A12 GLY 31 HA3 -0.04 0.16 0.76 -0.51 4.01 4.38 1ps2A12 CYS 32 H -0.11 -0.01 0.20 -0.55 8.50 8.03 1ps2A12 CYS 32 HA -0.27 0.09 0.67 -0.75 4.58 4.33 1ps2A12 CYS 32 HB2 -0.14 -0.09 0.02 -0.04 2.97 2.72 1ps2A12 CYS 32 HB3 -0.31 0.16 -0.16 -0.04 2.97 2.62 1ps2A12 CYS 33 H -0.38 0.23 0.17 -0.55 8.50 7.98 1ps2A12 CYS 33 HA -0.10 -0.03 0.43 -0.75 4.58 4.13 1ps2A12 CYS 33 HB2 -0.77 0.14 -0.01 -0.04 2.97 2.30 1ps2A12 CYS 33 HB3 -0.32 0.02 -0.10 -0.04 2.97 2.53 1ps2A12 PHE 34 H 0.14 0.09 0.16 -0.55 8.34 8.18 1ps2A12 PHE 34 HA 0.16 0.24 0.65 -0.75 4.62 4.91 1ps2A12 PHE 34 HB2 0.01 0.01 -0.06 -0.04 3.15 3.07 1ps2A12 PHE 34 HB3 0.02 -0.02 0.02 -0.04 3.06 3.04 1ps2A12 PHE 34 HD2 0.05 0.02 -0.23 -0.04 7.28 7.08 1ps2A12 PHE 34 HE2 0.09 0.03 -0.12 -0.04 7.38 7.33 1ps2A12 PHE 34 HZ 0.13 0.10 -0.09 -0.04 7.32 7.43 1ps2A12 ASP 35 H -0.75 0.23 0.01 -0.55 8.40 7.34 1ps2A12 ASP 35 HA -0.10 0.05 0.62 -0.75 4.63 4.45 1ps2A12 ASP 35 HB2 0.25 0.11 -0.28 -0.04 2.71 2.76 1ps2A12 ASP 35 HB3 -0.02 0.11 0.15 -0.04 2.70 2.89 1ps2A12 ASP 36 H -0.31 0.19 -0.04 -0.55 8.40 7.69 1ps2A12 ASP 36 HA -1.19 0.24 0.85 -0.75 4.63 3.77 1ps2A12 ASP 36 HB2 -0.94 0.05 0.11 -0.04 2.71 1.89 1ps2A12 ASP 36 HB3 -0.76 -0.03 0.02 -0.04 2.70 1.89 1ps2A12 THR 37 H -0.13 0.22 -0.20 -0.55 8.28 7.63 1ps2A12 THR 37 HA -0.10 0.21 0.93 -0.75 4.39 4.67 1ps2A12 THR 37 HB -0.04 0.00 -0.03 -0.04 4.32 4.22 1ps2A12 THR 37 HG23 -0.06 0.01 -0.14 -0.04 1.22 0.99 1ps2A12 VAL 38 H 0.04 0.06 0.11 -0.55 8.24 7.90 1ps2A12 VAL 38 HA 0.04 0.19 0.92 -0.75 4.13 4.53 1ps2A12 VAL 38 HB 0.03 0.03 0.03 -0.04 2.12 2.17 1ps2A12 VAL 38 HG13 0.02 0.05 0.10 -0.04 0.97 1.10 1ps2A12 VAL 38 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.82 1ps2A12 ARG 39 H 0.08 0.10 0.16 -0.55 8.46 8.25 1ps2A12 ARG 39 HA 0.32 0.24 0.76 -0.75 4.34 4.91 1ps2A12 ARG 39 HB2 0.12 0.01 0.05 -0.04 1.90 2.04 1ps2A12 ARG 39 HB3 0.07 0.01 -0.00 -0.04 1.80 1.84 1ps2A12 ARG 39 HG2 0.11 -0.10 0.11 -0.04 1.67 1.74 1ps2A12 ARG 39 HG3 0.31 0.07 0.04 -0.04 1.67 2.05 1ps2A12 ARG 39 HD2 0.13 0.01 0.01 -0.04 3.22 3.32 1ps2A12 ARG 39 HD3 0.12 0.02 -0.01 -0.04 3.22 3.30 1ps2A12 GLY 40 H 0.01 0.14 0.09 -0.55 8.43 8.12 1ps2A12 GLY 40 HA2 -0.05 -0.02 0.40 -0.51 4.01 3.83 1ps2A12 GLY 40 HA3 -0.02 0.10 0.60 -0.51 4.01 4.17 1ps2A12 VAL 41 H -0.03 0.37 -0.51 -0.55 8.24 7.52 1ps2A12 VAL 41 HA -0.10 0.10 0.40 -0.75 4.13 3.77 1ps2A12 VAL 41 HB -0.12 0.14 0.05 -0.04 2.12 2.14 1ps2A12 VAL 41 HG13 -0.06 -0.00 0.03 -0.04 0.97 0.90 1ps2A12 VAL 41 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.63 1ps2A12 PRO 42 HA -0.40 0.01 0.55 -0.51 4.44 4.10 1ps2A12 PRO 42 HB2 -0.03 0.11 -0.14 -0.04 2.28 2.17 1ps2A12 PRO 42 HB3 -0.11 0.00 0.06 -0.04 2.02 1.93 1ps2A12 PRO 42 HG2 -0.05 0.04 -0.09 -0.04 2.03 1.90 1ps2A12 PRO 42 HG3 -0.07 0.03 0.05 -0.04 2.03 2.00 1ps2A12 PRO 42 HD2 -0.16 0.12 0.12 -0.04 3.68 3.71 1ps2A12 PRO 42 HD3 -0.11 0.12 0.22 -0.04 3.65 3.83 1ps2A12 TRP 43 H -0.52 0.09 0.13 -0.55 7.97 7.12 1ps2A12 TRP 43 HA -0.32 0.37 0.53 -0.75 4.62 4.45 1ps2A12 TRP 43 HB2 -0.27 -0.03 0.03 -0.04 3.23 2.92 1ps2A12 TRP 43 HB3 -1.45 -0.21 -0.31 -0.04 3.23 1.21 1ps2A12 TRP 43 HD1 -0.20 0.17 0.02 -0.04 7.22 7.17 1ps2A12 TRP 43 HE1 -0.06 0.30 0.07 -0.04 10.20 10.47 1ps2A12 TRP 43 HE3 0.32 0.05 0.02 -0.04 7.59 7.94 1ps2A12 TRP 43 HZ2 0.01 -0.05 -0.02 -0.04 7.44 7.34 1ps2A12 TRP 43 HZ3 0.13 0.10 -0.01 -0.04 7.13 7.31 1ps2A12 TRP 43 HH2 0.06 -0.04 -0.02 -0.04 7.19 7.15 1ps2A12 CYS 44 H 0.18 0.05 -0.09 -0.55 8.50 8.09 1ps2A12 CYS 44 HA 0.32 0.22 0.59 -0.75 4.58 4.95 1ps2A12 CYS 44 HB2 0.37 -0.08 -0.05 -0.04 2.97 3.17 1ps2A12 CYS 44 HB3 0.06 0.04 0.04 -0.04 2.97 3.07 1ps2A12 PHE 45 H 0.13 0.80 0.21 -0.55 8.34 8.94 1ps2A12 PHE 45 HA -0.04 -0.11 0.90 -0.75 4.62 4.61 1ps2A12 PHE 45 HB2 0.05 -0.01 0.02 -0.04 3.15 3.17 1ps2A12 PHE 45 HB3 -0.00 -0.02 -0.40 -0.04 3.06 2.59 1ps2A12 PHE 45 HD2 0.02 -0.05 -0.03 -0.04 7.28 7.18 1ps2A12 PHE 45 HE2 0.00 -0.03 -0.15 -0.04 7.38 7.17 1ps2A12 PHE 45 HZ 0.01 -0.07 -0.10 -0.04 7.32 7.12 1ps2A12 TYR 46 H 0.28 0.44 0.24 -0.55 8.29 8.70 1ps2A12 TYR 46 HA -0.14 0.02 0.57 -0.75 4.56 4.25 1ps2A12 TYR 46 HB2 0.04 -0.05 0.17 -0.04 3.06 3.17 1ps2A12 TYR 46 HB3 -0.02 0.13 0.16 -0.04 2.98 3.21 1ps2A12 TYR 46 HD2 0.00 0.05 -0.06 -0.04 7.15 7.11 1ps2A12 TYR 46 HE2 0.00 0.04 -0.03 -0.04 6.85 6.82 1ps2A12 PRO 47 HA -0.14 0.15 0.66 -0.51 4.44 4.59 1ps2A12 PRO 47 HB2 -0.01 -0.06 0.10 -0.04 2.28 2.27 1ps2A12 PRO 47 HB3 -0.08 0.03 0.10 -0.04 2.02 2.03 1ps2A12 PRO 47 HG2 0.05 -0.00 0.06 -0.04 2.03 2.09 1ps2A12 PRO 47 HG3 -0.01 0.16 0.14 -0.04 2.03 2.27 1ps2A12 PRO 47 HD2 0.20 0.08 0.20 -0.04 3.68 4.12 1ps2A12 PRO 47 HD3 0.19 0.09 0.29 -0.04 3.65 4.19 1ps2A12 ASN 48 H 0.02 0.36 0.18 -0.55 8.53 8.54 1ps2A12 ASN 48 HA 0.04 0.07 0.62 -0.75 4.76 4.73 1ps2A12 ASN 48 HB2 0.09 -0.00 -0.14 -0.04 2.88 2.78 1ps2A12 ASN 48 HB3 0.05 -0.05 0.06 -0.04 2.79 2.80 1ps2A12 ASN 48 HD21 0.11 -0.03 -0.12 -0.04 7.03 6.95 1ps2A12 ASN 48 HD22 0.09 -0.01 -0.03 -0.04 7.74 7.75 1ps2A12 THR 49 H 0.02 0.11 0.12 -0.55 8.28 7.97 1ps2A12 THR 49 HA 0.02 -0.04 0.76 -0.75 4.39 4.37 1ps2A12 THR 49 HB 0.01 0.09 0.07 -0.04 4.32 4.46 1ps2A12 THR 49 HG23 0.01 -0.03 0.08 -0.04 1.22 1.24 1ps2A12 ILE 50 H 0.02 0.20 0.33 -0.55 8.25 8.24 1ps2A12 ILE 50 HA 0.01 0.19 0.96 -0.75 4.18 4.59 1ps2A12 ILE 50 HB 0.01 -0.00 0.07 -0.04 1.89 1.93 1ps2A12 ILE 50 HG12 0.02 0.01 -0.13 -0.04 1.49 1.35 1ps2A12 ILE 50 HG13 0.02 0.09 -0.40 -0.04 1.21 0.89 1ps2A12 ILE 50 HG23 0.01 -0.02 0.02 -0.04 0.93 0.90 1ps2A12 ILE 50 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 1ps2A12 ASP 51 H 0.01 0.26 0.18 -0.55 8.40 8.30 1ps2A12 ASP 51 HA 0.01 0.10 0.56 -0.75 4.63 4.54 1ps2A12 ASP 51 HB2 0.01 0.02 0.04 -0.04 2.71 2.74 1ps2A12 ASP 51 HB3 0.01 0.12 -0.12 -0.04 2.70 2.67 1ps2A12 VAL 52 H 0.01 0.10 0.11 -0.55 8.24 7.90 1ps2A12 VAL 52 HA 0.01 0.13 0.60 -0.75 4.13 4.11 1ps2A12 VAL 52 HB 0.00 0.06 -0.01 -0.04 2.12 2.14 1ps2A12 VAL 52 HG13 0.01 -0.01 -0.01 -0.04 0.97 0.92 1ps2A12 VAL 52 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.90 1ps2A12 PRO 53 HA 0.01 0.03 0.25 -0.51 4.44 4.21 1ps2A12 PRO 53 HB2 0.00 0.02 0.15 -0.04 2.28 2.41 1ps2A12 PRO 53 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 1ps2A12 PRO 53 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 1ps2A12 PRO 53 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1ps2A12 PRO 53 HD2 0.00 0.03 0.24 -0.04 3.68 3.91 1ps2A12 PRO 53 HD3 0.01 0.17 0.21 -0.04 3.65 4.00 1ps2A12 PRO 54 HA 0.00 0.10 0.63 -0.51 4.44 4.67 1ps2A12 PRO 54 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 1ps2A12 PRO 54 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 1ps2A12 PRO 54 HG2 0.01 -0.00 0.09 -0.04 2.03 2.08 1ps2A12 PRO 54 HG3 0.01 0.07 0.03 -0.04 2.03 2.09 1ps2A12 PRO 54 HD2 0.01 0.01 0.07 -0.04 3.68 3.73 1ps2A12 PRO 54 HD3 0.01 0.11 -0.20 -0.04 3.65 3.52 1ps2A12 GLU 55 H 0.01 0.23 0.10 -0.55 8.60 8.39 1ps2A12 GLU 55 HA 0.01 0.11 0.74 -0.75 4.29 4.39 1ps2A12 GLU 55 HB2 0.01 0.03 -0.18 -0.04 2.09 1.91 1ps2A12 GLU 55 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 1ps2A12 GLU 55 HG2 0.01 0.14 -0.11 -0.04 2.34 2.34 1ps2A12 GLU 55 HG3 0.01 -0.06 0.11 -0.04 2.34 2.36 1ps2A12 GLU 56 H 0.01 0.11 0.08 -0.55 8.60 8.26 1ps2A12 GLU 56 HA 0.01 0.14 0.56 -0.75 4.29 4.24 1ps2A12 GLU 56 HB2 0.01 0.01 0.06 -0.04 2.09 2.13 1ps2A12 GLU 56 HB3 0.02 -0.02 -0.07 -0.04 1.99 1.88 1ps2A12 GLU 56 HG2 0.01 -0.13 0.07 -0.04 2.34 2.26 1ps2A12 GLU 56 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 1ps2A12 GLU 57 H 0.02 0.18 0.07 -0.55 8.60 8.32 1ps2A12 GLU 57 HA 0.02 0.19 0.91 -0.75 4.29 4.66 1ps2A12 GLU 57 HB2 0.01 0.06 -0.10 -0.04 2.09 2.02 1ps2A12 GLU 57 HB3 0.01 -0.02 0.15 -0.04 1.99 2.10 1ps2A12 GLU 57 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.21 1ps2A12 GLU 57 HG3 0.01 0.03 -0.21 -0.04 2.34 2.13 1ps2A12 SER 58 H 0.04 0.20 0.03 -0.55 8.46 8.19 1ps2A12 SER 58 HA 0.06 0.15 0.79 -0.75 4.49 4.74 1ps2A12 SER 58 HB2 0.11 0.01 -0.02 -0.04 3.95 4.01 1ps2A12 SER 58 HB3 0.05 -0.00 -0.01 -0.04 3.93 3.93 1ps2A12 GLU 59 H 0.08 0.25 0.07 -0.55 8.60 8.46 1ps2A12 GLU 59 HA -0.03 0.13 0.86 -0.75 4.29 4.50 1ps2A12 GLU 59 HB2 -0.01 0.04 -0.22 -0.04 2.09 1.86 1ps2A12 GLU 59 HB3 0.00 0.02 0.12 -0.04 1.99 2.10 1ps2A12 GLU 59 HG2 -0.07 -0.02 -0.13 -0.04 2.34 2.07 1ps2A12 GLU 59 HG3 -0.12 -0.01 0.02 -0.04 2.34 2.19 1ps2A12 PHE 60 H -0.31 0.18 -0.03 -0.55 8.34 7.62 1ps2A12 PHE 60 HA -0.00 0.27 0.76 -0.75 4.62 4.89 1ps2A12 PHE 60 HB2 -0.00 0.03 0.05 -0.04 3.15 3.19 1ps2A12 PHE 60 HB3 -0.00 0.01 -0.08 -0.04 3.06 2.95 1ps2A12 PHE 60 HD2 -0.00 -0.02 -0.06 -0.04 7.28 7.16 1ps2A12 PHE 60 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.35 1ps2A12 PHE 60 HZ -0.00 0.01 0.00 -0.04 7.32 7.29