============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 2 1.000 14.083 25.908 17.651 -99.200 -91.000 PHE 6 1.000 15.858 15.600 21.933 -99.200 -91.000 PHE 12 1.000 10.715 24.577 27.266 -99.200 -91.000 PHE 15 1.000 9.911 26.458 32.134 -99.200 -91.000 PHE 31 1.000 3.781 28.109 24.227 -99.200 -91.000 TYR 33 0.840 13.350 29.157 29.893 -99.200 -91.000 PHE 43 1.000 7.291 25.434 15.487 -99.200 -91.000 HIS 46 0.900 7.822 33.800 14.849 -99.200 -91.000 TRP 52 1.040 3.679 29.626 31.409 -99.200 -91.000 TRP6 52 1.020 2.143 28.603 29.927 -99.200 -91.000 TYR 54 0.840 -3.276 23.676 40.732 -99.200 -91.000 HIS 62 0.900 0.838 28.085 21.066 -99.200 -91.000 PHE 71 1.000 2.849 22.920 17.238 -99.200 -91.000 PHE 75 1.000 1.581 25.402 7.442 -99.200 -91.000 TYR 76 0.840 4.490 24.214 11.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2poiA1 GLU 22 HA -0.17 -0.00 0.23 -0.75 4.29 3.59 2poiA1 GLU 22 HB2 -0.24 0.03 0.06 -0.04 2.09 1.90 2poiA1 GLU 22 HB3 -0.44 -0.04 0.09 -0.04 1.99 1.55 2poiA1 GLU 22 HG2 -0.98 0.01 -0.36 -0.04 2.34 0.96 2poiA1 GLU 22 HG3 -0.36 -0.02 -0.04 -0.04 2.34 1.88 2poiA1 PHE 23 H -0.26 0.22 0.06 -0.55 8.34 7.82 2poiA1 PHE 23 HA -0.27 0.13 0.47 -0.75 4.62 4.20 2poiA1 PHE 23 HB2 -0.29 0.03 0.05 -0.04 3.15 2.89 2poiA1 PHE 23 HB3 -0.47 0.01 0.07 -0.04 3.06 2.62 2poiA1 PHE 23 HD2 -0.05 -0.01 -0.16 -0.04 7.28 7.02 2poiA1 PHE 23 HE2 -0.03 0.09 -0.06 -0.04 7.38 7.34 2poiA1 PHE 23 HZ -0.03 0.01 -0.03 -0.04 7.32 7.23 2poiA1 VAL 24 H -0.26 0.19 -0.49 -0.55 8.24 7.14 2poiA1 VAL 24 HA -0.71 0.04 0.37 -0.75 4.13 3.08 2poiA1 VAL 24 HB -0.06 0.01 -0.03 -0.04 2.12 2.00 2poiA1 VAL 24 HG13 0.08 -0.01 -0.05 -0.04 0.97 0.96 2poiA1 VAL 24 HG23 0.05 0.01 -0.02 -0.04 0.95 0.95 2poiA1 GLU 25 H -0.14 0.30 -0.33 -0.55 8.60 7.87 2poiA1 GLU 25 HA -0.01 0.08 0.61 -0.75 4.29 4.21 2poiA1 GLU 25 HB2 -0.00 0.06 0.07 -0.04 2.09 2.17 2poiA1 GLU 25 HB3 -0.03 0.22 0.18 -0.04 1.99 2.32 2poiA1 GLU 25 HG2 0.09 0.10 0.01 -0.04 2.34 2.50 2poiA1 GLU 25 HG3 0.12 -0.39 -0.19 -0.04 2.34 1.84 2poiA1 GLU 26 H 0.03 0.20 0.18 -0.55 8.60 8.46 2poiA1 GLU 26 HA -0.02 0.20 0.33 -0.75 4.29 4.05 2poiA1 GLU 26 HB2 0.06 0.12 0.13 -0.04 2.09 2.35 2poiA1 GLU 26 HB3 0.07 -0.07 0.11 -0.04 1.99 2.06 2poiA1 GLU 26 HG2 0.04 -0.08 -0.27 -0.04 2.34 1.99 2poiA1 GLU 26 HG3 0.02 0.12 -0.19 -0.04 2.34 2.25 2poiA1 PHE 27 H 0.18 0.10 -0.18 -0.55 8.34 7.89 2poiA1 PHE 27 HA 0.00 0.06 0.39 -0.75 4.62 4.32 2poiA1 PHE 27 HB2 -0.00 0.01 0.07 -0.04 3.15 3.19 2poiA1 PHE 27 HB3 -0.00 0.01 0.02 -0.04 3.06 3.05 2poiA1 PHE 27 HD2 -0.00 -0.00 -0.05 -0.04 7.28 7.19 2poiA1 PHE 27 HE2 0.01 0.02 -0.04 -0.04 7.38 7.32 2poiA1 PHE 27 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2poiA1 ASN 28 H 0.05 0.20 -0.29 -0.55 8.53 7.95 2poiA1 ASN 28 HA -0.15 0.03 0.42 -0.75 4.76 4.31 2poiA1 ASN 28 HB2 0.00 0.23 0.10 -0.04 2.88 3.16 2poiA1 ASN 28 HB3 -0.04 -0.03 -0.07 -0.04 2.79 2.61 2poiA1 ASN 28 HD21 -0.04 -0.07 0.04 -0.04 7.03 6.92 2poiA1 ASN 28 HD22 -0.11 0.55 0.15 -0.04 7.74 8.28 2poiA1 ARG 29 H 0.03 0.31 -0.32 -0.55 8.46 7.94 2poiA1 ARG 29 HA -0.01 0.03 0.51 -0.75 4.34 4.12 2poiA1 ARG 29 HB2 -0.00 0.07 0.18 -0.04 1.90 2.10 2poiA1 ARG 29 HB3 0.03 0.20 0.05 -0.04 1.80 2.04 2poiA1 ARG 29 HG2 -0.09 -0.13 -0.02 -0.04 1.67 1.38 2poiA1 ARG 29 HG3 -0.10 0.16 -0.06 -0.04 1.67 1.63 2poiA1 ARG 29 HD2 -0.06 -0.00 -0.32 -0.04 3.22 2.79 2poiA1 ARG 29 HD3 -0.42 0.05 -0.04 -0.04 3.22 2.77 2poiA1 LEU 30 H -0.03 0.56 0.00 -0.55 8.37 8.36 2poiA1 LEU 30 HA 0.01 -0.00 0.32 -0.75 4.35 3.93 2poiA1 LEU 30 HB2 -0.04 -0.00 0.08 -0.04 1.64 1.64 2poiA1 LEU 30 HB3 -0.12 0.12 0.13 -0.04 1.64 1.73 2poiA1 LEU 30 HG -0.04 0.01 -0.19 -0.04 1.64 1.38 2poiA1 LEU 30 HD13 -0.21 -0.02 -0.09 -0.04 0.93 0.57 2poiA1 LEU 30 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 2poiA1 LYS 31 H -0.22 0.44 -0.34 -0.55 8.42 7.74 2poiA1 LYS 31 HA -0.09 -0.00 0.40 -0.75 4.32 3.87 2poiA1 LYS 31 HB2 -0.18 0.14 0.09 -0.04 1.87 1.88 2poiA1 LYS 31 HB3 -0.11 -0.04 0.06 -0.04 1.79 1.66 2poiA1 LYS 31 HG2 -0.38 -0.06 0.01 -0.04 1.46 1.00 2poiA1 LYS 31 HG3 -1.14 0.17 0.03 -0.04 1.46 0.48 2poiA1 LYS 31 HD2 -0.11 -0.01 -0.00 -0.04 1.69 1.53 2poiA1 LYS 31 HD3 -0.20 -0.05 -0.03 -0.04 1.68 1.36 2poiA1 LYS 31 HE2 -0.45 -0.04 -0.15 -0.04 2.99 2.31 2poiA1 LYS 31 HE3 -0.16 0.07 -0.00 -0.04 2.99 2.85 2poiA1 THR 32 H 0.06 0.50 -0.38 -0.55 8.28 7.91 2poiA1 THR 32 HA -0.00 0.08 0.51 -0.75 4.39 4.23 2poiA1 THR 32 HB -0.15 0.09 0.21 -0.04 4.32 4.43 2poiA1 THR 32 HG23 -0.06 0.04 0.10 -0.04 1.22 1.26 2poiA1 PHE 33 H 0.25 0.47 -0.43 -0.55 8.34 8.08 2poiA1 PHE 33 HA 0.17 0.15 0.62 -0.75 4.62 4.81 2poiA1 PHE 33 HB2 -0.11 0.23 0.12 -0.04 3.15 3.35 2poiA1 PHE 33 HB3 -0.16 -0.14 0.18 -0.04 3.06 2.90 2poiA1 PHE 33 HD2 -0.68 0.09 0.02 -0.04 7.28 6.66 2poiA1 PHE 33 HE2 -0.58 0.14 -0.18 -0.04 7.38 6.72 2poiA1 PHE 33 HZ -0.17 -0.04 -0.51 -0.04 7.32 6.55 2poiA1 ALA 34 H 0.12 0.26 -0.43 -0.55 8.40 7.80 2poiA1 ALA 34 HA 0.11 -0.03 0.48 -0.75 4.34 4.15 2poiA1 ALA 34 HB3 0.07 0.02 0.07 -0.04 1.41 1.53 2poiA1 ASN 35 H 0.10 0.08 0.18 -0.55 8.53 8.34 2poiA1 ASN 35 HA 0.07 -0.04 0.30 -0.75 4.76 4.34 2poiA1 ASN 35 HB2 0.18 0.35 0.09 -0.04 2.88 3.45 2poiA1 ASN 35 HB3 0.10 -0.05 0.16 -0.04 2.79 2.96 2poiA1 ASN 35 HD21 0.04 -0.04 -0.08 -0.04 7.03 6.91 2poiA1 ASN 35 HD22 0.06 0.10 -0.12 -0.04 7.74 7.73 2poiA1 PHE 36 H 0.18 0.32 -0.30 -0.55 8.34 7.99 2poiA1 PHE 36 HA -0.56 0.14 0.45 -0.75 4.62 3.90 2poiA1 PHE 36 HB2 -0.28 0.04 0.04 -0.04 3.15 2.92 2poiA1 PHE 36 HB3 -0.08 -0.09 0.06 -0.04 3.06 2.91 2poiA1 PHE 36 HD2 -1.10 -0.04 -0.12 -0.04 7.28 5.98 2poiA1 PHE 36 HE2 -0.21 0.09 -0.11 -0.04 7.38 7.11 2poiA1 PHE 36 HZ -0.33 -0.05 -0.07 -0.04 7.32 6.83 2poiA1 PRO 37 HA -0.17 -0.02 0.41 -0.51 4.44 4.15 2poiA1 PRO 37 HB2 -0.27 -0.10 -0.02 -0.04 2.28 1.85 2poiA1 PRO 37 HB3 -0.21 0.05 0.08 -0.04 2.02 1.91 2poiA1 PRO 37 HG2 -1.11 -0.04 0.08 -0.04 2.03 0.91 2poiA1 PRO 37 HG3 -0.42 0.03 -0.07 -0.04 2.03 1.53 2poiA1 PRO 37 HD2 -1.45 0.07 0.23 -0.04 3.68 2.49 2poiA1 PRO 37 HD3 -0.32 0.23 0.21 -0.04 3.65 3.73 2poiA1 SER 38 H -0.07 0.15 0.20 -0.55 8.46 8.19 2poiA1 SER 38 HA 0.00 0.11 0.46 -0.75 4.49 4.31 2poiA1 SER 38 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 2poiA1 SER 38 HB3 -0.00 0.04 0.14 -0.04 3.93 4.06 2poiA1 GLY 39 H -0.07 0.00 -0.27 -0.55 8.43 7.54 2poiA1 GLY 39 HA2 -0.01 0.13 0.45 -0.51 4.01 4.06 2poiA1 GLY 39 HA3 -0.03 -0.03 0.24 -0.51 4.01 3.68 2poiA1 SER 40 H -0.09 0.31 -0.61 -0.55 8.46 7.53 2poiA1 SER 40 HA 0.01 0.07 0.42 -0.75 4.49 4.24 2poiA1 SER 40 HB2 -0.25 -0.05 0.05 -0.04 3.95 3.65 2poiA1 SER 40 HB3 -0.00 0.18 0.06 -0.04 3.93 4.12 2poiA1 PRO 41 HA 0.10 0.12 0.36 -0.51 4.44 4.50 2poiA1 PRO 41 HB2 0.14 -0.04 -0.24 -0.04 2.28 2.11 2poiA1 PRO 41 HB3 0.18 0.00 -0.02 -0.04 2.02 2.15 2poiA1 PRO 41 HG2 0.23 -0.03 -0.34 -0.04 2.03 1.85 2poiA1 PRO 41 HG3 0.19 -0.03 -0.44 -0.04 2.03 1.70 2poiA1 PRO 41 HD2 0.14 0.06 0.10 -0.04 3.68 3.93 2poiA1 PRO 41 HD3 0.10 0.20 0.11 -0.04 3.65 4.02 2poiA1 VAL 42 H 0.02 0.11 -0.44 -0.55 8.24 7.38 2poiA1 VAL 42 HA -0.07 0.16 0.89 -0.75 4.13 4.36 2poiA1 VAL 42 HB -0.37 -0.04 -0.08 -0.04 2.12 1.59 2poiA1 VAL 42 HG13 0.05 0.01 -0.24 -0.04 0.97 0.75 2poiA1 VAL 42 HG23 -0.81 -0.00 -0.13 -0.04 0.95 -0.03 2poiA1 SER 43 H -0.12 0.08 0.09 -0.55 8.46 7.96 2poiA1 SER 43 HA -0.04 0.31 0.56 -0.75 4.49 4.56 2poiA1 SER 43 HB2 -0.09 -0.01 0.11 -0.04 3.95 3.92 2poiA1 SER 43 HB3 -0.06 0.15 0.06 -0.04 3.93 4.05 2poiA1 ALA 44 H -0.19 0.25 0.14 -0.55 8.40 8.05 2poiA1 ALA 44 HA -1.20 0.12 0.36 -0.75 4.34 2.86 2poiA1 ALA 44 HB3 -0.40 0.05 0.10 -0.04 1.41 1.11 2poiA1 SER 45 H -0.26 0.10 -0.13 -0.55 8.46 7.63 2poiA1 SER 45 HA -0.26 0.12 0.37 -0.75 4.49 3.96 2poiA1 SER 45 HB2 -0.09 0.05 0.01 -0.04 3.95 3.89 2poiA1 SER 45 HB3 -0.11 0.05 0.07 -0.04 3.93 3.90 2poiA1 THR 46 H -0.21 0.07 -0.31 -0.55 8.28 7.28 2poiA1 THR 46 HA -0.08 0.08 0.40 -0.75 4.39 4.03 2poiA1 THR 46 HB -0.18 0.11 0.08 -0.04 4.32 4.29 2poiA1 THR 46 HG23 -0.05 0.01 -0.05 -0.04 1.22 1.08 2poiA1 LEU 47 H -0.39 0.52 -0.21 -0.55 8.37 7.74 2poiA1 LEU 47 HA 0.02 -0.02 0.35 -0.75 4.35 3.95 2poiA1 LEU 47 HB2 -0.72 0.11 0.01 -0.04 1.64 0.99 2poiA1 LEU 47 HB3 -0.08 -0.02 -0.15 -0.04 1.64 1.34 2poiA1 LEU 47 HG -0.55 0.06 -0.14 -0.04 1.64 0.97 2poiA1 LEU 47 HD13 -0.75 -0.00 -0.25 -0.04 0.93 -0.11 2poiA1 LEU 47 HD23 -1.12 -0.03 -0.12 -0.04 0.89 -0.42 2poiA1 ALA 48 H -0.51 0.61 -0.15 -0.55 8.40 7.81 2poiA1 ALA 48 HA 0.02 0.29 0.39 -0.75 4.34 4.29 2poiA1 ALA 48 HB3 -0.23 0.01 0.03 -0.04 1.41 1.19 2poiA1 ARG 49 H -0.08 0.47 -0.27 -0.55 8.46 8.02 2poiA1 ARG 49 HA 0.06 0.01 0.40 -0.75 4.34 4.06 2poiA1 ARG 49 HB2 0.00 0.11 0.15 -0.04 1.90 2.12 2poiA1 ARG 49 HB3 0.05 -0.05 0.01 -0.04 1.80 1.78 2poiA1 ARG 49 HG2 0.01 -0.06 0.04 -0.04 1.67 1.63 2poiA1 ARG 49 HG3 -0.04 0.29 0.07 -0.04 1.67 1.95 2poiA1 ARG 49 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.12 2poiA1 ARG 49 HD3 0.01 -0.01 0.00 -0.04 3.22 3.19 2poiA1 ALA 50 H 0.08 0.34 -0.43 -0.55 8.40 7.85 2poiA1 ALA 50 HA 0.25 0.09 0.54 -0.75 4.34 4.46 2poiA1 ALA 50 HB3 0.23 -0.02 -0.02 -0.04 1.41 1.56 2poiA1 GLY 51 H 0.02 0.49 -0.63 -0.55 8.43 7.77 2poiA1 GLY 51 HA2 -0.45 0.09 0.27 -0.51 4.01 3.40 2poiA1 GLY 51 HA3 -0.59 -0.03 0.51 -0.51 4.01 3.39 2poiA1 PHE 52 H 0.04 0.43 -0.14 -0.55 8.34 8.12 2poiA1 PHE 52 HA -0.02 0.10 0.48 -0.75 4.62 4.43 2poiA1 PHE 52 HB2 0.09 0.03 -0.26 -0.04 3.15 2.97 2poiA1 PHE 52 HB3 0.11 -0.02 -0.24 -0.04 3.06 2.86 2poiA1 PHE 52 HD2 -0.02 -0.04 -0.30 -0.04 7.28 6.87 2poiA1 PHE 52 HE2 0.01 0.05 -0.11 -0.04 7.38 7.29 2poiA1 PHE 52 HZ -0.06 -0.02 -0.10 -0.04 7.32 7.10 2poiA1 LEU 53 H 0.14 0.50 0.25 -0.55 8.37 8.71 2poiA1 LEU 53 HA -0.09 0.17 0.76 -0.75 4.35 4.44 2poiA1 LEU 53 HB2 -0.18 -0.01 0.02 -0.04 1.64 1.43 2poiA1 LEU 53 HB3 -0.39 0.05 0.04 -0.04 1.64 1.30 2poiA1 LEU 53 HG -0.13 0.01 -0.01 -0.04 1.64 1.46 2poiA1 LEU 53 HD13 -0.57 -0.01 -0.05 -0.04 0.93 0.26 2poiA1 LEU 53 HD23 -0.62 0.03 -0.11 -0.04 0.89 0.16 2poiA1 TYR 54 H -0.66 0.19 0.00 -0.55 8.29 7.27 2poiA1 TYR 54 HA -0.45 0.07 0.64 -0.75 4.56 4.07 2poiA1 TYR 54 HB2 -1.97 -0.07 -0.07 -0.04 3.06 0.90 2poiA1 TYR 54 HB3 -0.68 0.34 -0.06 -0.04 2.98 2.54 2poiA1 TYR 54 HD2 -0.05 0.18 -0.03 -0.04 7.15 7.20 2poiA1 TYR 54 HE2 0.08 0.12 -0.36 -0.04 6.85 6.64 2poiA1 THR 55 H -0.08 0.54 0.33 -0.55 8.28 8.51 2poiA1 THR 55 HA -0.21 0.12 0.46 -0.75 4.39 4.01 2poiA1 THR 55 HB -0.12 -0.02 0.07 -0.04 4.32 4.21 2poiA1 THR 55 HG23 -0.03 -0.00 -0.16 -0.04 1.22 0.99 2poiA1 GLY 56 H -1.92 0.09 -0.28 -0.55 8.43 5.78 2poiA1 GLY 56 HA2 -0.97 0.09 0.22 -0.51 4.01 2.84 2poiA1 GLY 56 HA3 -0.41 0.17 0.64 -0.51 4.01 3.90 2poiA1 GLU 57 H -0.29 0.09 -0.32 -0.55 8.60 7.54 2poiA1 GLU 57 HA -0.03 0.19 0.94 -0.75 4.29 4.63 2poiA1 GLU 57 HB2 -0.01 -0.05 -0.06 -0.04 2.09 1.93 2poiA1 GLU 57 HB3 -0.05 0.06 -0.03 -0.04 1.99 1.93 2poiA1 GLU 57 HG2 -0.12 0.07 -0.19 -0.04 2.34 2.06 2poiA1 GLU 57 HG3 -0.03 -0.07 0.03 -0.04 2.34 2.22 2poiA1 GLY 58 H 0.05 0.19 0.14 -0.55 8.43 8.26 2poiA1 GLY 58 HA2 0.03 0.06 0.36 -0.51 4.01 3.96 2poiA1 GLY 58 HA3 0.06 -0.05 0.42 -0.51 4.01 3.92 2poiA1 ASP 59 H 0.11 0.06 0.21 -0.55 8.40 8.24 2poiA1 ASP 59 HA 0.06 0.27 0.88 -0.75 4.63 5.09 2poiA1 ASP 59 HB2 0.23 0.03 0.18 -0.04 2.71 3.11 2poiA1 ASP 59 HB3 -0.02 0.03 0.00 -0.04 2.70 2.68 2poiA1 THR 60 H 0.24 0.53 0.03 -0.55 8.28 8.53 2poiA1 THR 60 HA 0.20 0.20 0.70 -0.75 4.39 4.74 2poiA1 THR 60 HB 0.07 0.04 0.16 -0.04 4.32 4.55 2poiA1 THR 60 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.02 2poiA1 VAL 61 H 0.16 0.61 0.43 -0.55 8.24 8.88 2poiA1 VAL 61 HA 0.07 0.14 1.01 -0.75 4.13 4.60 2poiA1 VAL 61 HB 0.03 -0.03 -0.10 -0.04 2.12 1.98 2poiA1 VAL 61 HG13 0.06 -0.01 -0.29 -0.04 0.97 0.69 2poiA1 VAL 61 HG23 -0.45 0.03 -0.02 -0.04 0.95 0.47 2poiA1 ARG 62 H 0.08 0.66 0.32 -0.55 8.46 8.97 2poiA1 ARG 62 HA 0.16 0.29 0.94 -0.75 4.34 4.97 2poiA1 ARG 62 HB2 0.04 -0.04 -0.25 -0.04 1.90 1.60 2poiA1 ARG 62 HB3 0.03 -0.01 -0.08 -0.04 1.80 1.70 2poiA1 ARG 62 HG2 0.09 0.05 -0.33 -0.04 1.67 1.44 2poiA1 ARG 62 HG3 0.09 0.05 -0.66 -0.04 1.67 1.10 2poiA1 ARG 62 HD2 0.07 -0.05 -0.12 -0.04 3.22 3.08 2poiA1 ARG 62 HD3 0.11 0.13 -0.03 -0.04 3.22 3.38 2poiA1 CYS 63 H 0.14 0.59 0.11 -0.55 8.50 8.79 2poiA1 CYS 63 HA -0.10 0.27 0.51 -0.75 4.58 4.51 2poiA1 CYS 63 HB2 -0.43 0.15 0.07 -0.04 2.97 2.72 2poiA1 CYS 63 HB3 -0.08 -0.17 0.16 -0.04 2.97 2.84 2poiA1 PHE 64 H -0.00 0.55 0.31 -0.55 8.34 8.65 2poiA1 PHE 64 HA -0.08 0.12 0.41 -0.75 4.62 4.32 2poiA1 PHE 64 HB2 0.02 -0.04 0.07 -0.04 3.15 3.16 2poiA1 PHE 64 HB3 -0.22 0.10 0.11 -0.04 3.06 3.01 2poiA1 PHE 64 HD2 -0.23 0.15 -0.08 -0.04 7.28 7.08 2poiA1 PHE 64 HE2 -0.94 -0.00 -0.07 -0.04 7.38 6.33 2poiA1 PHE 64 HZ -0.92 -0.02 -0.04 -0.04 7.32 6.29 2poiA1 SER 65 H -0.97 -0.01 -0.19 -0.55 8.46 6.74 2poiA1 SER 65 HA -0.48 0.27 0.75 -0.75 4.49 4.28 2poiA1 SER 65 HB2 -1.39 0.08 0.03 -0.04 3.95 2.63 2poiA1 SER 65 HB3 -0.54 -0.12 0.15 -0.04 3.93 3.38 2poiA1 CYS 66 H -0.30 0.00 0.05 -0.55 8.50 7.71 2poiA1 CYS 66 HA -0.18 0.28 0.81 -0.75 4.58 4.73 2poiA1 CYS 66 HB2 -0.02 0.10 0.14 -0.04 2.97 3.15 2poiA1 CYS 66 HB3 -0.06 -0.17 0.11 -0.04 2.97 2.82 2poiA1 HIS 67 H -0.40 0.17 -0.27 -0.55 8.41 7.36 2poiA1 HIS 67 HA 0.00 0.24 0.24 -0.75 4.63 4.36 2poiA1 HIS 67 HB2 0.01 0.17 -0.02 -0.04 3.26 3.37 2poiA1 HIS 67 HB3 0.01 -0.04 0.09 -0.04 3.20 3.21 2poiA1 HIS 67 HD2 0.00 0.01 -0.22 -0.04 6.97 6.71 2poiA1 HIS 67 HE1 0.06 0.02 -0.02 -0.04 7.75 7.76 2poiA1 ALA 68 H 0.04 -0.10 -0.48 -0.55 8.40 7.32 2poiA1 ALA 68 HA 0.07 0.12 0.54 -0.75 4.34 4.32 2poiA1 ALA 68 HB3 0.09 0.02 -0.02 -0.04 1.41 1.46 2poiA1 ALA 69 H 0.05 0.16 0.23 -0.55 8.40 8.29 2poiA1 ALA 69 HA 0.07 0.27 1.09 -0.75 4.34 5.02 2poiA1 ALA 69 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 2poiA1 VAL 70 H -0.03 0.68 0.34 -0.55 8.24 8.68 2poiA1 VAL 70 HA -0.15 0.15 0.87 -0.75 4.13 4.25 2poiA1 VAL 70 HB -0.22 -0.05 0.01 -0.04 2.12 1.82 2poiA1 VAL 70 HG13 -0.83 -0.00 -0.13 -0.04 0.97 -0.03 2poiA1 VAL 70 HG23 0.08 0.01 -0.36 -0.04 0.95 0.64 2poiA1 ASP 71 H -0.28 0.23 0.10 -0.55 8.40 7.90 2poiA1 ASP 71 HA 0.04 0.34 0.73 -0.75 4.63 4.98 2poiA1 ASP 71 HB2 0.02 -0.20 0.09 -0.04 2.71 2.58 2poiA1 ASP 71 HB3 0.03 0.02 -0.14 -0.04 2.70 2.57 2poiA1 ARG 72 H -0.00 0.08 0.09 -0.55 8.46 8.07 2poiA1 ARG 72 HA -0.00 0.03 0.33 -0.75 4.34 3.94 2poiA1 ARG 72 HB2 -0.16 0.12 -0.17 -0.04 1.90 1.66 2poiA1 ARG 72 HB3 -0.07 0.03 0.14 -0.04 1.80 1.86 2poiA1 ARG 72 HG2 -0.03 0.02 0.03 -0.04 1.67 1.66 2poiA1 ARG 72 HG3 -0.05 -0.11 -0.07 -0.04 1.67 1.40 2poiA1 ARG 72 HD2 -0.07 0.02 -0.08 -0.04 3.22 3.05 2poiA1 ARG 72 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.14 2poiA1 TRP 73 H 0.22 0.00 -0.13 -0.55 7.97 7.51 2poiA1 TRP 73 HA 0.01 0.08 0.38 -0.75 4.62 4.34 2poiA1 TRP 73 HB2 0.04 -0.04 0.05 -0.04 3.23 3.23 2poiA1 TRP 73 HB3 0.04 -0.02 -0.07 -0.04 3.23 3.14 2poiA1 TRP 73 HD1 0.05 -0.06 0.03 -0.04 7.22 7.20 2poiA1 TRP 73 HE1 -0.09 0.27 0.02 -0.04 10.20 10.36 2poiA1 TRP 73 HE3 0.01 -0.02 -0.14 -0.04 7.59 7.41 2poiA1 TRP 73 HZ2 -0.66 0.03 -0.11 -0.04 7.44 6.66 2poiA1 TRP 73 HZ3 0.05 -0.05 -0.34 -0.04 7.13 6.75 2poiA1 TRP 73 HH2 0.03 0.06 -0.03 -0.04 7.19 7.20 2poiA1 GLN 74 H 0.21 0.17 0.18 -0.55 8.47 8.49 2poiA1 GLN 74 HA 0.15 0.16 0.86 -0.75 4.36 4.78 2poiA1 GLN 74 HB2 0.07 -0.00 0.02 -0.04 2.15 2.20 2poiA1 GLN 74 HB3 0.10 0.00 0.08 -0.04 2.02 2.16 2poiA1 GLN 74 HG2 0.06 -0.01 -0.08 -0.04 2.40 2.33 2poiA1 GLN 74 HG3 0.04 0.14 -0.62 -0.04 2.39 1.90 2poiA1 GLN 74 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 2poiA1 GLN 74 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 2poiA1 TYR 75 H 0.23 0.15 0.15 -0.55 8.29 8.26 2poiA1 TYR 75 HA 0.07 0.03 0.44 -0.75 4.56 4.34 2poiA1 TYR 75 HB2 0.04 0.04 0.16 -0.04 3.06 3.25 2poiA1 TYR 75 HB3 0.04 0.00 0.14 -0.04 2.98 3.12 2poiA1 TYR 75 HD2 0.03 0.01 -0.03 -0.04 7.15 7.11 2poiA1 TYR 75 HE2 0.02 0.01 -0.01 -0.04 6.85 6.83 2poiA1 GLY 76 H -0.46 0.16 0.19 -0.55 8.43 7.78 2poiA1 GLY 76 HA2 -0.41 -0.00 0.36 -0.51 4.01 3.45 2poiA1 GLY 76 HA3 -0.26 0.14 0.63 -0.51 4.01 4.01 2poiA1 ASP 77 H 0.04 0.42 -0.22 -0.55 8.40 8.09 2poiA1 ASP 77 HA 0.08 0.04 0.37 -0.75 4.63 4.37 2poiA1 ASP 77 HB2 0.31 0.06 0.06 -0.04 2.71 3.10 2poiA1 ASP 77 HB3 0.44 -0.04 -0.18 -0.04 2.70 2.87 2poiA1 SER 78 H 0.14 0.18 0.17 -0.55 8.46 8.40 2poiA1 SER 78 HA 0.10 0.20 0.82 -0.75 4.49 4.86 2poiA1 SER 78 HB2 0.06 0.18 0.09 -0.04 3.95 4.24 2poiA1 SER 78 HB3 0.10 0.00 0.21 -0.04 3.93 4.20 2poiA1 ALA 79 H 0.14 0.23 0.07 -0.55 8.40 8.29 2poiA1 ALA 79 HA 0.60 0.11 0.33 -0.75 4.34 4.62 2poiA1 ALA 79 HB3 0.11 0.03 -0.04 -0.04 1.41 1.47 2poiA1 VAL 80 H 0.17 0.09 -0.09 -0.55 8.24 7.86 2poiA1 VAL 80 HA 0.24 0.17 0.45 -0.75 4.13 4.24 2poiA1 VAL 80 HB 0.08 -0.05 0.05 -0.04 2.12 2.16 2poiA1 VAL 80 HG13 0.02 0.03 -0.08 -0.04 0.97 0.90 2poiA1 VAL 80 HG23 0.09 0.02 0.02 -0.04 0.95 1.04 2poiA1 GLY 81 H 0.15 -0.03 -0.30 -0.55 8.43 7.70 2poiA1 GLY 81 HA2 0.08 0.10 0.40 -0.51 4.01 4.08 2poiA1 GLY 81 HA3 0.10 0.03 0.29 -0.51 4.01 3.92 2poiA1 ARG 82 H 0.23 0.62 -0.07 -0.55 8.46 8.68 2poiA1 ARG 82 HA 0.04 0.04 0.39 -0.75 4.34 4.06 2poiA1 ARG 82 HB2 0.17 0.07 0.04 -0.04 1.90 2.14 2poiA1 ARG 82 HB3 -0.23 0.01 -0.00 -0.04 1.80 1.54 2poiA1 ARG 82 HG2 0.14 0.04 0.07 -0.04 1.67 1.89 2poiA1 ARG 82 HG3 -0.25 -0.03 -0.06 -0.04 1.67 1.28 2poiA1 ARG 82 HD2 -0.05 -0.01 -0.01 -0.04 3.22 3.11 2poiA1 ARG 82 HD3 -0.06 -0.04 -0.00 -0.04 3.22 3.08 2poiA1 HIS 83 H 0.42 0.38 -0.34 -0.55 8.41 8.33 2poiA1 HIS 83 HA 0.32 0.00 0.35 -0.75 4.63 4.55 2poiA1 HIS 83 HB2 0.36 0.15 0.15 -0.04 3.26 3.88 2poiA1 HIS 83 HB3 0.12 0.10 0.16 -0.04 3.20 3.54 2poiA1 HIS 83 HD2 0.06 -0.02 0.04 -0.04 6.97 7.01 2poiA1 HIS 83 HE1 -0.32 -0.05 0.06 -0.04 7.75 7.40 2poiA1 ARG 84 H 0.15 0.52 -0.14 -0.55 8.46 8.44 2poiA1 ARG 84 HA 0.01 0.07 0.22 -0.75 4.34 3.89 2poiA1 ARG 84 HB2 0.05 0.08 0.10 -0.04 1.90 2.09 2poiA1 ARG 84 HB3 0.02 -0.02 -0.05 -0.04 1.80 1.70 2poiA1 ARG 84 HG2 -0.04 -0.02 0.00 -0.04 1.67 1.58 2poiA1 ARG 84 HG3 0.02 0.16 0.05 -0.04 1.67 1.85 2poiA1 ARG 84 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2poiA1 ARG 84 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 2poiA1 LYS 85 H 0.08 0.40 -0.24 -0.55 8.42 8.11 2poiA1 LYS 85 HA 0.03 0.01 0.38 -0.75 4.32 3.99 2poiA1 LYS 85 HB2 0.03 0.01 0.11 -0.04 1.87 1.97 2poiA1 LYS 85 HB3 0.02 0.07 0.15 -0.04 1.79 1.99 2poiA1 LYS 85 HG2 0.00 0.02 -0.13 -0.04 1.46 1.31 2poiA1 LYS 85 HG3 0.01 -0.03 0.04 -0.04 1.46 1.44 2poiA1 LYS 85 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.60 2poiA1 LYS 85 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 2poiA1 LYS 85 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.92 2poiA1 LYS 85 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 2poiA1 VAL 86 H 0.09 0.50 -0.15 -0.55 8.24 8.13 2poiA1 VAL 86 HA 0.03 0.05 0.49 -0.75 4.13 3.94 2poiA1 VAL 86 HB 0.11 0.03 0.05 -0.04 2.12 2.26 2poiA1 VAL 86 HG13 0.03 0.00 0.01 -0.04 0.97 0.97 2poiA1 VAL 86 HG23 -0.02 0.03 0.05 -0.04 0.95 0.97 2poiA1 SER 87 H 0.12 0.50 -0.29 -0.55 8.46 8.24 2poiA1 SER 87 HA 0.05 0.15 0.80 -0.75 4.49 4.74 2poiA1 SER 87 HB2 0.11 0.03 -0.12 -0.04 3.95 3.92 2poiA1 SER 87 HB3 0.21 0.05 0.15 -0.04 3.93 4.30 2poiA1 PRO 88 HA 0.00 0.09 0.49 -0.51 4.44 4.51 2poiA1 PRO 88 HB2 0.00 -0.04 0.02 -0.04 2.28 2.22 2poiA1 PRO 88 HB3 0.01 0.09 0.12 -0.04 2.02 2.20 2poiA1 PRO 88 HG2 0.01 -0.07 0.04 -0.04 2.03 1.97 2poiA1 PRO 88 HG3 0.01 0.04 0.05 -0.04 2.03 2.08 2poiA1 PRO 88 HD2 0.03 0.11 0.03 -0.04 3.68 3.80 2poiA1 PRO 88 HD3 0.03 0.38 -0.14 -0.04 3.65 3.87 2poiA1 ASN 89 H -0.00 0.08 -0.37 -0.55 8.53 7.69 2poiA1 ASN 89 HA -0.02 0.28 0.92 -0.75 4.76 5.19 2poiA1 ASN 89 HB2 -0.01 -0.01 0.01 -0.04 2.88 2.82 2poiA1 ASN 89 HB3 -0.02 -0.01 0.13 -0.04 2.79 2.85 2poiA1 ASN 89 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.95 2poiA1 ASN 89 HD22 -0.00 0.00 -0.03 -0.04 7.74 7.67 2poiA1 CYS 90 H -0.03 0.46 -0.21 -0.55 8.50 8.18 2poiA1 CYS 90 HA -0.04 0.00 0.41 -0.75 4.58 4.20 2poiA1 CYS 90 HB2 0.00 0.11 0.15 -0.04 2.97 3.20 2poiA1 CYS 90 HB3 -0.13 0.12 0.12 -0.04 2.97 3.04 2poiA1 ARG 91 H -0.06 0.16 0.17 -0.55 8.46 8.17 2poiA1 ARG 91 HA -0.03 0.20 0.41 -0.75 4.34 4.17 2poiA1 ARG 91 HB2 -0.12 -0.05 0.08 -0.04 1.90 1.77 2poiA1 ARG 91 HB3 -0.38 -0.00 0.01 -0.04 1.80 1.38 2poiA1 ARG 91 HG2 -0.28 0.07 0.04 -0.04 1.67 1.47 2poiA1 ARG 91 HG3 -0.22 0.03 0.09 -0.04 1.67 1.53 2poiA1 ARG 91 HD2 -1.62 0.01 0.00 -0.04 3.22 1.57 2poiA1 ARG 91 HD3 -0.50 0.03 0.01 -0.04 3.22 2.73 2poiA1 PHE 92 H 0.18 0.05 -0.11 -0.55 8.34 7.91 2poiA1 PHE 92 HA 0.42 0.02 0.41 -0.75 4.62 4.73 2poiA1 PHE 92 HB2 -0.26 -0.00 0.09 -0.04 3.15 2.93 2poiA1 PHE 92 HB3 -0.17 -0.07 0.09 -0.04 3.06 2.88 2poiA1 PHE 92 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.15 2poiA1 PHE 92 HE2 0.06 0.01 -0.28 -0.04 7.38 7.13 2poiA1 PHE 92 HZ 0.06 0.15 -0.02 -0.04 7.32 7.47 2poiA1 ILE 93 H -0.05 0.05 -0.22 -0.55 8.25 7.48 2poiA1 ILE 93 HA -0.33 0.07 0.38 -0.75 4.18 3.55 2poiA1 ILE 93 HB -0.19 0.11 0.01 -0.04 1.89 1.78 2poiA1 ILE 93 HG12 -0.60 -0.13 0.02 -0.04 1.49 0.73 2poiA1 ILE 93 HG13 -0.68 0.05 -0.06 -0.04 1.21 0.48 2poiA1 ILE 93 HG23 -0.13 0.01 -0.08 -0.04 0.93 0.69 2poiA1 ILE 93 HD13 -0.18 0.02 0.01 -0.04 0.88 0.69 2poiA1 ASN 94 H -0.05 0.22 -0.53 -0.55 8.53 7.63 2poiA1 ASN 94 HA -0.05 0.11 0.53 -0.75 4.76 4.60 2poiA1 ASN 94 HB2 -0.02 0.09 -0.00 -0.04 2.88 2.90 2poiA1 ASN 94 HB3 0.01 -0.02 0.03 -0.04 2.79 2.77 2poiA1 ASN 94 HD21 0.01 -0.03 0.02 -0.04 7.03 6.98 2poiA1 ASN 94 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.69 2poiA1 GLY 95 H -0.10 0.43 -0.55 -0.55 8.43 7.67 2poiA1 GLY 95 HA2 -0.06 -0.01 0.30 -0.51 4.01 3.73 2poiA1 GLY 95 HA3 -0.03 0.09 0.45 -0.51 4.01 4.01 2poiA1 PHE 96 H 0.20 0.61 0.01 -0.55 8.34 8.61 2poiA1 PHE 96 HA -0.08 0.12 0.39 -0.75 4.62 4.30 2poiA1 PHE 96 HB2 -0.09 0.03 0.07 -0.04 3.15 3.11 2poiA1 PHE 96 HB3 -0.12 -0.09 -0.12 -0.04 3.06 2.69 2poiA1 PHE 96 HD2 -0.93 -0.01 -0.15 -0.04 7.28 6.15 2poiA1 PHE 96 HE2 -0.27 -0.01 -0.04 -0.04 7.38 7.02 2poiA1 PHE 96 HZ -0.11 -0.00 -0.02 -0.04 7.32 7.14 2poiA1 TYR 97 H 0.41 0.06 -0.26 -0.55 8.29 7.94 2poiA1 TYR 97 HA -0.06 0.23 0.66 -0.75 4.56 4.65 2poiA1 TYR 97 HB2 0.31 0.00 0.01 -0.04 3.06 3.34 2poiA1 TYR 97 HB3 0.20 0.01 0.11 -0.04 2.98 3.26 2poiA1 TYR 97 HD2 0.36 0.01 -0.05 -0.04 7.15 7.43 2poiA1 TYR 97 HE2 0.28 -0.08 -0.11 -0.04 6.85 6.89 2poiA1 LEU 98 H 0.01 0.38 -0.46 -0.55 8.37 7.76 2poiA1 LEU 98 HA 0.05 -0.05 0.42 -0.75 4.35 4.01 2poiA1 LEU 98 HB2 -0.03 0.18 0.14 -0.04 1.64 1.89 2poiA1 LEU 98 HB3 -0.01 -0.08 -0.02 -0.04 1.64 1.49 2poiA1 LEU 98 HG -0.01 -0.01 0.09 -0.04 1.64 1.67 2poiA1 LEU 98 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 2poiA1 LEU 98 HD23 0.00 -0.02 -0.00 -0.04 0.89 0.83 2poiA1 GLU 99 H 0.03 0.08 0.13 -0.55 8.60 8.29 2poiA1 GLU 99 HA -0.01 0.12 0.17 -0.75 4.29 3.82 2poiA1 GLU 99 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 2poiA1 GLU 99 HB3 0.01 -0.02 0.09 -0.04 1.99 2.02 2poiA1 GLU 99 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.34 2poiA1 GLU 99 HG3 0.00 0.03 0.05 -0.04 2.34 2.37