============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 4 1.040 23.016 35.053 54.765 -99.200 -91.000 TRP6 4 1.020 22.522 33.240 53.345 -99.200 -91.000 TYR 5 0.840 17.552 33.250 48.983 -99.200 -91.000 PHE 6 1.000 19.014 41.342 50.755 -99.200 -91.000 PHE 28 1.000 27.400 38.044 52.918 -99.200 -91.000 TYR 40 0.840 20.038 29.701 44.987 -99.200 -91.000 PHE 47 1.000 37.684 52.444 46.895 -99.200 -91.000 HIS 57 0.900 26.532 41.285 40.657 -99.200 -91.000 TYR 58 0.840 33.031 36.292 43.331 -99.200 -91.000 PHE 68 1.000 23.329 25.030 46.456 -99.200 -91.000 TYR 69 0.840 30.213 23.735 41.254 -99.200 -91.000 PHE 76 1.000 31.335 25.937 50.261 -99.200 -91.000 TYR 85 0.840 35.721 27.707 52.593 -99.200 -91.000 TYR 86 0.840 33.912 31.105 49.430 -99.200 -91.000 HIS 89 0.900 38.575 30.068 55.207 -99.200 -91.000 HIS 95 0.900 37.262 42.401 52.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spsB1 ALA 2 HA -0.12 -0.01 0.19 -0.75 4.34 3.64 1spsB1 ALA 2 HB3 0.09 0.01 0.09 -0.04 1.41 1.56 1spsB1 GLU 3 H -0.31 0.16 0.08 -0.55 8.60 7.98 1spsB1 GLU 3 HA -1.20 0.05 0.20 -0.75 4.29 2.60 1spsB1 GLU 3 HB2 -0.20 0.03 0.26 -0.04 2.09 2.13 1spsB1 GLU 3 HB3 -0.34 0.01 0.15 -0.04 1.99 1.77 1spsB1 GLU 3 HG2 -0.18 0.05 -0.08 -0.04 2.34 2.08 1spsB1 GLU 3 HG3 -0.12 0.02 0.05 -0.04 2.34 2.25 1spsB1 GLU 4 H -0.43 0.30 -0.27 -0.55 8.60 7.65 1spsB1 GLU 4 HA -0.20 0.11 0.39 -0.75 4.29 3.84 1spsB1 GLU 4 HB2 -0.03 0.03 0.09 -0.04 2.09 2.14 1spsB1 GLU 4 HB3 -0.10 -0.02 0.08 -0.04 1.99 1.91 1spsB1 GLU 4 HG2 -0.16 0.07 0.10 -0.04 2.34 2.30 1spsB1 GLU 4 HG3 0.13 0.02 -0.12 -0.04 2.34 2.33 1spsB1 TRP 5 H -0.91 0.12 -0.40 -0.55 7.97 6.23 1spsB1 TRP 5 HE1 0.08 0.01 0.01 -0.04 10.20 10.25 1spsB1 TRP 5 HA 0.23 0.23 0.73 -0.75 4.62 5.06 1spsB1 TRP 5 HB2 -0.11 -0.08 0.11 -0.04 3.23 3.11 1spsB1 TRP 5 HB3 -0.22 0.03 0.00 -0.04 3.23 3.00 1spsB1 TRP 5 HD1 0.07 -0.01 -0.04 -0.04 7.22 7.20 1spsB1 TRP 5 HE3 0.22 -0.06 -0.38 -0.04 7.59 7.33 1spsB1 TRP 5 HZ2 -0.00 -0.00 -0.09 -0.04 7.44 7.30 1spsB1 TRP 5 HZ3 0.00 -0.05 -0.13 -0.04 7.13 6.92 1spsB1 TRP 5 HH2 -0.11 -0.15 -0.27 -0.04 7.19 6.62 1spsB1 TYR 6 H -0.14 0.55 -0.30 -0.55 8.29 7.85 1spsB1 TYR 6 HA 0.32 0.29 1.04 -0.75 4.56 5.45 1spsB1 TYR 6 HB2 -0.52 -0.08 0.05 -0.04 3.06 2.47 1spsB1 TYR 6 HB3 -0.29 0.10 0.28 -0.04 2.98 3.03 1spsB1 TYR 6 HD2 0.09 0.04 -0.01 -0.04 7.15 7.22 1spsB1 TYR 6 HE2 0.16 0.02 -0.08 -0.04 6.85 6.91 1spsB1 PHE 7 H 0.09 0.71 0.25 -0.55 8.34 8.84 1spsB1 PHE 7 HA -0.13 0.21 0.77 -0.75 4.62 4.71 1spsB1 PHE 7 HB2 -0.07 0.05 -0.01 -0.04 3.15 3.08 1spsB1 PHE 7 HB3 -0.07 -0.08 0.11 -0.04 3.06 2.98 1spsB1 PHE 7 HD2 -0.01 -0.11 -0.40 -0.04 7.28 6.72 1spsB1 PHE 7 HE2 -0.02 0.04 -0.01 -0.04 7.38 7.35 1spsB1 PHE 7 HZ -0.04 0.37 0.00 -0.04 7.32 7.61 1spsB1 GLY 8 H -1.13 0.07 -0.22 -0.55 8.43 6.61 1spsB1 GLY 8 HA2 -0.42 0.04 0.32 -0.51 4.01 3.45 1spsB1 GLY 8 HA3 -0.14 0.03 0.26 -0.51 4.01 3.65 1spsB1 LYS 9 H -0.03 0.18 0.17 -0.55 8.42 8.18 1spsB1 LYS 9 HA -0.01 0.11 0.56 -0.75 4.32 4.23 1spsB1 LYS 9 HB2 0.01 -0.04 0.04 -0.04 1.87 1.84 1spsB1 LYS 9 HB3 -0.00 0.02 0.13 -0.04 1.79 1.90 1spsB1 LYS 9 HG2 -0.01 0.01 0.05 -0.04 1.46 1.47 1spsB1 LYS 9 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 1spsB1 LYS 9 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1spsB1 LYS 9 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.65 1spsB1 LYS 9 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1spsB1 LYS 9 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1spsB1 ILE 10 H -0.01 0.30 -0.39 -0.55 8.25 7.60 1spsB1 ILE 10 HA 0.01 -0.02 0.42 -0.75 4.18 3.84 1spsB1 ILE 10 HB 0.05 0.06 -0.02 -0.04 1.89 1.93 1spsB1 ILE 10 HG12 0.04 -0.08 0.03 -0.04 1.49 1.44 1spsB1 ILE 10 HG13 0.03 0.06 0.05 -0.04 1.21 1.32 1spsB1 ILE 10 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 1spsB1 ILE 10 HD13 0.20 -0.00 0.00 -0.04 0.88 1.04 1spsB1 THR 11 H 0.01 0.07 0.13 -0.55 8.28 7.93 1spsB1 THR 11 HA -0.02 0.24 0.52 -0.75 4.39 4.38 1spsB1 THR 11 HB -0.02 -0.06 0.15 -0.04 4.32 4.35 1spsB1 THR 11 HG23 -0.01 0.05 0.03 -0.04 1.22 1.25 1spsB1 ARG 12 H -0.06 0.18 0.16 -0.55 8.46 8.20 1spsB1 ARG 12 HA -0.11 0.17 0.52 -0.75 4.34 4.17 1spsB1 ARG 12 HB2 -0.26 0.07 0.10 -0.04 1.90 1.78 1spsB1 ARG 12 HB3 -0.11 -0.02 0.19 -0.04 1.80 1.82 1spsB1 ARG 12 HG2 -0.11 0.02 -0.03 -0.04 1.67 1.51 1spsB1 ARG 12 HG3 -0.11 -0.00 -0.37 -0.04 1.67 1.15 1spsB1 ARG 12 HD2 -0.16 0.05 -0.05 -0.04 3.22 3.02 1spsB1 ARG 12 HD3 -0.92 0.00 -0.04 -0.04 3.22 2.22 1spsB1 ARG 13 H -0.03 0.14 -0.04 -0.55 8.46 7.98 1spsB1 ARG 13 HA 0.01 0.17 0.62 -0.75 4.34 4.39 1spsB1 ARG 13 HB2 0.00 0.07 0.11 -0.04 1.90 2.05 1spsB1 ARG 13 HB3 -0.01 0.03 0.06 -0.04 1.80 1.84 1spsB1 ARG 13 HG2 -0.01 0.06 -0.01 -0.04 1.67 1.68 1spsB1 ARG 13 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.54 1spsB1 ARG 13 HD2 -0.00 0.03 -0.09 -0.04 3.22 3.12 1spsB1 ARG 13 HD3 0.00 -0.02 -0.42 -0.04 3.22 2.75 1spsB1 GLU 14 H -0.00 0.03 -0.47 -0.55 8.60 7.62 1spsB1 GLU 14 HA 0.01 0.18 0.74 -0.75 4.29 4.46 1spsB1 GLU 14 HB2 0.01 -0.03 0.03 -0.04 2.09 2.07 1spsB1 GLU 14 HB3 0.01 -0.03 0.03 -0.04 1.99 1.97 1spsB1 GLU 14 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 1spsB1 GLU 14 HG3 0.03 0.07 -0.05 -0.04 2.34 2.35 1spsB1 SER 15 H 0.01 0.29 -0.24 -0.55 8.46 7.97 1spsB1 SER 15 HA -0.03 0.13 0.55 -0.75 4.49 4.39 1spsB1 SER 15 HB2 0.01 0.00 -0.05 -0.04 3.95 3.87 1spsB1 SER 15 HB3 0.01 0.08 -0.04 -0.04 3.93 3.94 1spsB1 GLU 16 H 0.08 0.60 0.01 -0.55 8.60 8.74 1spsB1 GLU 16 HA 0.04 0.07 0.38 -0.75 4.29 4.02 1spsB1 GLU 16 HB2 0.07 0.08 0.22 -0.04 2.09 2.42 1spsB1 GLU 16 HB3 0.04 0.05 -0.05 -0.04 1.99 1.99 1spsB1 GLU 16 HG2 0.05 0.02 -0.02 -0.04 2.34 2.35 1spsB1 GLU 16 HG3 0.17 -0.02 -0.02 -0.04 2.34 2.43 1spsB1 ARG 17 H 0.02 0.40 -0.30 -0.55 8.46 8.02 1spsB1 ARG 17 HA 0.01 0.07 0.31 -0.75 4.34 3.97 1spsB1 ARG 17 HB2 0.01 -0.01 0.03 -0.04 1.90 1.89 1spsB1 ARG 17 HB3 0.01 -0.00 0.11 -0.04 1.80 1.87 1spsB1 ARG 17 HG2 0.01 0.07 0.17 -0.04 1.67 1.88 1spsB1 ARG 17 HG3 0.01 0.05 0.03 -0.04 1.67 1.72 1spsB1 ARG 17 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.14 1spsB1 ARG 17 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 1spsB1 LEU 18 H 0.00 0.15 -0.63 -0.55 8.37 7.34 1spsB1 LEU 18 HA 0.00 0.05 0.47 -0.75 4.35 4.12 1spsB1 LEU 18 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 1spsB1 LEU 18 HB3 -0.03 0.10 0.11 -0.04 1.64 1.77 1spsB1 LEU 18 HG -0.02 0.02 -0.11 -0.04 1.64 1.49 1spsB1 LEU 18 HD13 0.07 -0.02 0.03 -0.04 0.93 0.96 1spsB1 LEU 18 HD23 0.08 -0.04 -0.02 -0.04 0.89 0.87 1spsB1 LEU 19 H -0.03 0.41 -0.22 -0.55 8.37 7.98 1spsB1 LEU 19 HA -0.06 0.06 0.42 -0.75 4.35 4.03 1spsB1 LEU 19 HB2 -0.04 0.18 0.04 -0.04 1.64 1.79 1spsB1 LEU 19 HB3 -0.04 -0.02 -0.22 -0.04 1.64 1.32 1spsB1 LEU 19 HG -0.05 -0.07 -0.28 -0.04 1.64 1.19 1spsB1 LEU 19 HD13 -0.08 -0.01 -0.24 -0.04 0.93 0.57 1spsB1 LEU 19 HD23 -0.08 -0.01 -0.21 -0.04 0.89 0.56 1spsB1 LEU 20 H -0.01 0.38 -0.27 -0.55 8.37 7.92 1spsB1 LEU 20 HA -0.00 0.09 0.39 -0.75 4.35 4.07 1spsB1 LEU 20 HB2 0.00 0.42 0.10 -0.04 1.64 2.11 1spsB1 LEU 20 HB3 0.00 -0.03 -0.08 -0.04 1.64 1.49 1spsB1 LEU 20 HG 0.01 -0.03 -0.04 -0.04 1.64 1.55 1spsB1 LEU 20 HD13 0.01 0.02 -0.24 -0.04 0.93 0.68 1spsB1 LEU 20 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.71 1spsB1 ASN 21 H -0.01 0.20 -0.52 -0.55 8.53 7.66 1spsB1 ASN 21 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.92 1spsB1 ASN 21 HD22 -0.00 0.15 0.01 -0.04 7.74 7.85 1spsB1 ASN 21 HA -0.00 0.03 0.43 -0.75 4.76 4.46 1spsB1 ASN 21 HB2 -0.00 0.04 0.10 -0.04 2.88 2.98 1spsB1 ASN 21 HB3 -0.01 0.15 0.08 -0.04 2.79 2.97 1spsB1 PRO 22 HA -0.02 0.15 0.42 -0.51 4.44 4.48 1spsB1 PRO 22 HB2 -0.01 -0.04 0.08 -0.04 2.28 2.26 1spsB1 PRO 22 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1spsB1 PRO 22 HG2 -0.00 -0.02 0.10 -0.04 2.03 2.07 1spsB1 PRO 22 HG3 0.00 0.08 0.11 -0.04 2.03 2.19 1spsB1 PRO 22 HD2 -0.00 0.02 0.23 -0.04 3.68 3.89 1spsB1 PRO 22 HD3 0.00 0.26 0.26 -0.04 3.65 4.13 1spsB1 GLU 23 H -0.01 0.03 -0.40 -0.55 8.60 7.67 1spsB1 GLU 23 HA -0.02 0.08 0.39 -0.75 4.29 3.98 1spsB1 GLU 23 HB2 -0.01 0.02 0.01 -0.04 2.09 2.06 1spsB1 GLU 23 HB3 -0.01 -0.00 0.03 -0.04 1.99 1.96 1spsB1 GLU 23 HG2 -0.01 -0.05 -0.02 -0.04 2.34 2.22 1spsB1 GLU 23 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.28 1spsB1 ASN 24 H -0.02 0.33 -0.29 -0.55 8.53 8.00 1spsB1 ASN 24 HD21 -0.03 0.00 0.09 -0.04 7.03 7.05 1spsB1 ASN 24 HD22 -0.03 0.24 0.14 -0.04 7.74 8.04 1spsB1 ASN 24 HA -0.02 -0.00 0.36 -0.75 4.76 4.35 1spsB1 ASN 24 HB2 -0.02 0.25 0.11 -0.04 2.88 3.17 1spsB1 ASN 24 HB3 -0.03 -0.01 0.00 -0.04 2.79 2.72 1spsB1 PRO 25 HA -0.06 0.03 0.50 -0.51 4.44 4.41 1spsB1 PRO 25 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.26 1spsB1 PRO 25 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 1spsB1 PRO 25 HG2 -0.01 -0.03 -0.09 -0.04 2.03 1.87 1spsB1 PRO 25 HG3 0.00 0.02 -0.00 -0.04 2.03 2.01 1spsB1 PRO 25 HD2 -0.01 0.02 0.21 -0.04 3.68 3.85 1spsB1 PRO 25 HD3 -0.02 0.24 0.22 -0.04 3.65 4.04 1spsB1 ARG 26 H -0.09 0.06 0.09 -0.55 8.46 7.97 1spsB1 ARG 26 HA -0.12 0.04 0.28 -0.75 4.34 3.79 1spsB1 ARG 26 HB2 -0.10 -0.02 0.13 -0.04 1.90 1.86 1spsB1 ARG 26 HB3 -0.41 0.01 0.05 -0.04 1.80 1.41 1spsB1 ARG 26 HG2 -0.19 0.08 0.03 -0.04 1.67 1.55 1spsB1 ARG 26 HG3 -0.01 0.00 -0.13 -0.04 1.67 1.48 1spsB1 ARG 26 HD2 0.10 0.02 0.01 -0.04 3.22 3.32 1spsB1 ARG 26 HD3 0.06 0.00 0.01 -0.04 3.22 3.26 1spsB1 GLY 27 H -0.13 0.38 0.23 -0.55 8.43 8.36 1spsB1 GLY 27 HA2 -0.06 0.03 0.32 -0.51 4.01 3.80 1spsB1 GLY 27 HA3 -0.15 0.20 0.59 -0.51 4.01 4.14 1spsB1 THR 28 H -0.02 0.30 0.03 -0.55 8.28 8.05 1spsB1 THR 28 HA 0.14 0.13 0.88 -0.75 4.39 4.79 1spsB1 THR 28 HB -0.04 0.02 -0.06 -0.04 4.32 4.21 1spsB1 THR 28 HG23 -0.01 0.09 -0.06 -0.04 1.22 1.20 1spsB1 PHE 29 H -0.09 0.50 0.41 -0.55 8.34 8.61 1spsB1 PHE 29 HA -0.06 0.43 1.12 -0.75 4.62 5.35 1spsB1 PHE 29 HB2 -0.05 -0.04 0.07 -0.04 3.15 3.09 1spsB1 PHE 29 HB3 -0.05 0.02 -0.22 -0.04 3.06 2.77 1spsB1 PHE 29 HD2 -0.07 0.02 -0.04 -0.04 7.28 7.14 1spsB1 PHE 29 HE2 -0.35 -0.04 -0.21 -0.04 7.38 6.73 1spsB1 PHE 29 HZ -0.22 0.00 -0.15 -0.04 7.32 6.91 1spsB1 LEU 30 H 0.10 0.53 0.43 -0.55 8.37 8.89 1spsB1 LEU 30 HA -0.05 0.12 0.48 -0.75 4.35 4.15 1spsB1 LEU 30 HB2 -0.47 0.02 0.09 -0.04 1.64 1.23 1spsB1 LEU 30 HB3 -0.64 0.13 0.16 -0.04 1.64 1.25 1spsB1 LEU 30 HG -0.16 0.02 -0.06 -0.04 1.64 1.39 1spsB1 LEU 30 HD13 -0.04 -0.04 -0.27 -0.04 0.93 0.55 1spsB1 LEU 30 HD23 -0.57 0.00 -0.09 -0.04 0.89 0.20 1spsB1 VAL 31 H 0.36 0.80 0.42 -0.55 8.24 9.27 1spsB1 VAL 31 HA 0.21 0.24 1.08 -0.75 4.13 4.91 1spsB1 VAL 31 HB 0.79 -0.02 0.15 -0.04 2.12 3.01 1spsB1 VAL 31 HG13 0.20 -0.01 -0.03 -0.04 0.97 1.09 1spsB1 VAL 31 HG23 0.05 -0.00 -0.09 -0.04 0.95 0.86 1spsB1 ARG 32 H 0.20 0.69 0.40 -0.55 8.46 9.19 1spsB1 ARG 32 HA -0.08 0.06 0.79 -0.75 4.34 4.35 1spsB1 ARG 32 HB2 0.01 0.08 0.10 -0.04 1.90 2.06 1spsB1 ARG 32 HB3 0.03 -0.07 -0.24 -0.04 1.80 1.49 1spsB1 ARG 32 HG2 0.10 0.07 -0.04 -0.04 1.67 1.77 1spsB1 ARG 32 HG3 0.07 0.19 -0.16 -0.04 1.67 1.72 1spsB1 ARG 32 HD2 0.01 0.16 -0.24 -0.04 3.22 3.12 1spsB1 ARG 32 HD3 0.03 -0.06 -0.19 -0.04 3.22 2.96 1spsB1 GLU 33 H 0.02 0.53 0.27 -0.55 8.60 8.87 1spsB1 GLU 33 HA -0.07 0.11 0.66 -0.75 4.29 4.24 1spsB1 GLU 33 HB2 -0.01 -0.05 -0.00 -0.04 2.09 1.98 1spsB1 GLU 33 HB3 -0.07 0.09 0.05 -0.04 1.99 2.02 1spsB1 GLU 33 HG2 -0.01 0.00 -0.04 -0.04 2.34 2.25 1spsB1 GLU 33 HG3 0.09 -0.11 -0.18 -0.04 2.34 2.09 1spsB1 SER 34 H -0.10 0.52 0.18 -0.55 8.46 8.51 1spsB1 SER 34 HA -0.01 0.15 0.95 -0.75 4.49 4.83 1spsB1 SER 34 HB2 0.01 0.08 -0.35 -0.04 3.95 3.65 1spsB1 SER 34 HB3 -0.03 0.32 0.13 -0.04 3.93 4.31 1spsB1 GLU 35 H -0.03 0.20 0.07 -0.55 8.60 8.29 1spsB1 GLU 35 HA -0.02 0.18 0.55 -0.75 4.29 4.25 1spsB1 GLU 35 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.03 1spsB1 GLU 35 HB3 -0.02 0.04 0.06 -0.04 1.99 2.01 1spsB1 GLU 35 HG2 -0.02 0.11 -0.05 -0.04 2.34 2.34 1spsB1 GLU 35 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 1spsB1 THR 36 H -0.02 0.01 -0.21 -0.55 8.28 7.50 1spsB1 THR 36 HA -0.01 0.17 0.62 -0.75 4.39 4.41 1spsB1 THR 36 HB -0.02 -0.01 0.03 -0.04 4.32 4.28 1spsB1 THR 36 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1spsB1 THR 37 H -0.02 0.13 -0.41 -0.55 8.28 7.44 1spsB1 THR 37 HA -0.01 0.14 0.80 -0.75 4.39 4.57 1spsB1 THR 37 HB -0.00 -0.05 0.05 -0.04 4.32 4.29 1spsB1 THR 37 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 1spsB1 LYS 38 H -0.01 0.18 0.10 -0.55 8.42 8.13 1spsB1 LYS 38 HA -0.04 0.20 0.43 -0.75 4.32 4.16 1spsB1 LYS 38 HB2 -0.01 0.03 0.10 -0.04 1.87 1.95 1spsB1 LYS 38 HB3 -0.00 -0.04 0.09 -0.04 1.79 1.79 1spsB1 LYS 38 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.35 1spsB1 LYS 38 HG3 -0.01 0.02 0.06 -0.04 1.46 1.48 1spsB1 LYS 38 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.61 1spsB1 LYS 38 HD3 0.00 0.00 -0.02 -0.04 1.68 1.63 1spsB1 LYS 38 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1spsB1 LYS 38 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1spsB1 GLY 39 H -0.01 0.01 -0.11 -0.55 8.43 7.79 1spsB1 GLY 39 HA2 -0.00 0.19 0.73 -0.51 4.01 4.41 1spsB1 GLY 39 HA3 0.03 -0.01 0.32 -0.51 4.01 3.83 1spsB1 ALA 40 H -0.03 0.07 -0.35 -0.55 8.40 7.54 1spsB1 ALA 40 HA 0.12 0.08 0.40 -0.75 4.34 4.19 1spsB1 ALA 40 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 1spsB1 TYR 41 H 0.29 0.47 0.27 -0.55 8.29 8.77 1spsB1 TYR 41 HA 0.09 0.19 0.94 -0.75 4.56 5.03 1spsB1 TYR 41 HB2 0.05 -0.04 0.13 -0.04 3.06 3.16 1spsB1 TYR 41 HB3 0.10 0.01 0.22 -0.04 2.98 3.27 1spsB1 TYR 41 HD2 0.21 0.08 -0.15 -0.04 7.15 7.25 1spsB1 TYR 41 HE2 0.32 -0.02 -0.07 -0.04 6.85 7.04 1spsB1 CYS 42 H 0.28 0.66 0.26 -0.55 8.50 9.16 1spsB1 CYS 42 HA 0.14 0.14 0.81 -0.75 4.58 4.91 1spsB1 CYS 42 HB2 0.07 -0.04 -0.22 -0.04 2.97 2.74 1spsB1 CYS 42 HB3 0.09 0.06 -0.11 -0.04 2.97 2.98 1spsB1 LEU 43 H 0.15 0.64 0.31 -0.55 8.37 8.93 1spsB1 LEU 43 HA 0.13 0.23 0.90 -0.75 4.35 4.85 1spsB1 LEU 43 HB2 0.02 -0.06 0.04 -0.04 1.64 1.59 1spsB1 LEU 43 HB3 0.09 -0.03 0.18 -0.04 1.64 1.84 1spsB1 LEU 43 HG 0.03 0.07 -0.22 -0.04 1.64 1.48 1spsB1 LEU 43 HD13 -0.12 0.01 -0.10 -0.04 0.93 0.68 1spsB1 LEU 43 HD23 -0.30 -0.01 -0.08 -0.04 0.89 0.46 1spsB1 SER 44 H 0.12 0.72 0.39 -0.55 8.46 9.14 1spsB1 SER 44 HA -0.01 0.31 1.13 -0.75 4.49 5.16 1spsB1 SER 44 HB2 0.04 -0.01 0.07 -0.04 3.95 4.00 1spsB1 SER 44 HB3 -0.12 -0.00 -0.07 -0.04 3.93 3.70 1spsB1 VAL 45 H -0.08 0.68 0.34 -0.55 8.24 8.64 1spsB1 VAL 45 HA 0.05 0.43 1.07 -0.75 4.13 4.92 1spsB1 VAL 45 HB 0.08 0.01 -0.16 -0.04 2.12 2.01 1spsB1 VAL 45 HG13 0.16 -0.05 -0.11 -0.04 0.97 0.93 1spsB1 VAL 45 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.78 1spsB1 SER 46 H 0.00 0.71 0.31 -0.55 8.46 8.94 1spsB1 SER 46 HA -0.03 0.17 1.00 -0.75 4.49 4.88 1spsB1 SER 46 HB2 -0.01 0.07 0.04 -0.04 3.95 4.01 1spsB1 SER 46 HB3 -0.02 0.07 0.03 -0.04 3.93 3.96 1spsB1 ASP 47 H 0.01 0.71 0.45 -0.55 8.40 9.02 1spsB1 ASP 47 HA 0.01 0.09 0.69 -0.75 4.63 4.67 1spsB1 ASP 47 HB2 0.02 -0.00 -0.31 -0.04 2.71 2.37 1spsB1 ASP 47 HB3 0.01 -0.00 -0.13 -0.04 2.70 2.53 1spsB1 PHE 48 H 0.12 0.16 -0.01 -0.55 8.34 8.06 1spsB1 PHE 48 HA -0.01 0.29 0.42 -0.75 4.62 4.56 1spsB1 PHE 48 HB2 -0.02 0.12 -0.24 -0.04 3.15 2.96 1spsB1 PHE 48 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.03 1spsB1 PHE 48 HD2 -0.00 0.00 -0.17 -0.04 7.28 7.07 1spsB1 PHE 48 HE2 -0.00 -0.05 -0.07 -0.04 7.38 7.22 1spsB1 PHE 48 HZ -0.00 0.01 -0.06 -0.04 7.32 7.23 1spsB1 ASP 49 H -0.20 0.20 0.05 -0.55 8.40 7.90 1spsB1 ASP 49 HA -0.12 0.28 0.90 -0.75 4.63 4.93 1spsB1 ASP 49 HB2 -0.09 -0.00 0.17 -0.04 2.71 2.75 1spsB1 ASP 49 HB3 -0.07 0.09 0.12 -0.04 2.70 2.80 1spsB1 ASN 50 H -0.14 0.19 0.08 -0.55 8.53 8.11 1spsB1 ASN 50 HD21 0.00 0.01 -0.03 -0.04 7.03 6.98 1spsB1 ASN 50 HD22 -0.02 -0.02 -0.14 -0.04 7.74 7.51 1spsB1 ASN 50 HA -0.33 0.11 0.32 -0.75 4.76 4.11 1spsB1 ASN 50 HB2 -0.02 0.02 0.12 -0.04 2.88 2.97 1spsB1 ASN 50 HB3 -0.05 -0.03 0.04 -0.04 2.79 2.71 1spsB1 ALA 51 H -0.14 -0.01 -0.32 -0.55 8.40 7.38 1spsB1 ALA 51 HA -0.07 0.20 0.63 -0.75 4.34 4.34 1spsB1 ALA 51 HB3 -0.06 -0.00 0.01 -0.04 1.41 1.32 1spsB1 LYS 52 H -0.17 -0.00 -0.07 -0.55 8.42 7.63 1spsB1 LYS 52 HA -0.07 0.18 0.74 -0.75 4.32 4.42 1spsB1 LYS 52 HB2 -0.10 -0.12 0.09 -0.04 1.87 1.70 1spsB1 LYS 52 HB3 -0.08 0.09 0.01 -0.04 1.79 1.78 1spsB1 LYS 52 HG2 -0.05 -0.02 -0.01 -0.04 1.46 1.34 1spsB1 LYS 52 HG3 -0.05 0.05 0.02 -0.04 1.46 1.45 1spsB1 LYS 52 HD2 -0.06 -0.20 -0.65 -0.04 1.69 0.75 1spsB1 LYS 52 HD3 -0.05 -0.03 -0.09 -0.04 1.68 1.47 1spsB1 LYS 52 HE2 -0.03 -0.01 -0.05 -0.04 2.99 2.86 1spsB1 LYS 52 HE3 -0.03 0.09 -0.08 -0.04 2.99 2.92 1spsB1 GLY 53 H -0.33 0.13 -0.24 -0.55 8.43 7.44 1spsB1 GLY 53 HA2 -0.52 0.01 0.21 -0.51 4.01 3.21 1spsB1 GLY 53 HA3 -0.05 0.08 0.41 -0.51 4.01 3.93 1spsB1 LEU 54 H 0.23 0.06 0.12 -0.55 8.37 8.24 1spsB1 LEU 54 HA 0.25 0.13 0.53 -0.75 4.35 4.51 1spsB1 LEU 54 HB2 0.10 -0.08 0.21 -0.04 1.64 1.83 1spsB1 LEU 54 HB3 0.06 0.03 0.06 -0.04 1.64 1.74 1spsB1 LEU 54 HG 0.05 0.04 0.04 -0.04 1.64 1.72 1spsB1 LEU 54 HD13 0.04 0.04 -0.02 -0.04 0.93 0.95 1spsB1 LEU 54 HD23 0.11 -0.02 0.04 -0.04 0.89 0.98 1spsB1 ASN 55 H 0.05 0.52 0.33 -0.55 8.53 8.89 1spsB1 ASN 55 HD21 -0.05 -0.24 -0.18 -0.04 7.03 6.53 1spsB1 ASN 55 HD22 -0.07 0.60 -0.14 -0.04 7.74 8.09 1spsB1 ASN 55 HA -0.01 0.14 0.46 -0.75 4.76 4.59 1spsB1 ASN 55 HB2 -0.03 -0.08 0.08 -0.04 2.88 2.81 1spsB1 ASN 55 HB3 -0.03 0.20 -0.17 -0.04 2.79 2.75 1spsB1 VAL 56 H -0.05 0.20 0.12 -0.55 8.24 7.96 1spsB1 VAL 56 HA -0.10 0.28 0.81 -0.75 4.13 4.36 1spsB1 VAL 56 HB -0.11 -0.07 0.07 -0.04 2.12 1.97 1spsB1 VAL 56 HG13 -0.38 -0.01 -0.26 -0.04 0.97 0.27 1spsB1 VAL 56 HG23 -0.04 0.01 -0.24 -0.04 0.95 0.64 1spsB1 LYS 57 H -0.12 0.67 0.31 -0.55 8.42 8.73 1spsB1 LYS 57 HA -0.22 0.14 0.96 -0.75 4.32 4.45 1spsB1 LYS 57 HB2 -0.05 0.04 0.13 -0.04 1.87 1.95 1spsB1 LYS 57 HB3 -0.54 -0.02 -0.05 -0.04 1.79 1.13 1spsB1 LYS 57 HG2 -0.13 -0.02 -0.01 -0.04 1.46 1.26 1spsB1 LYS 57 HG3 -0.15 0.04 0.02 -0.04 1.46 1.34 1spsB1 LYS 57 HD2 -0.06 -0.01 -0.36 -0.04 1.69 1.22 1spsB1 LYS 57 HD3 0.00 0.02 -0.11 -0.04 1.68 1.55 1spsB1 LYS 57 HE2 -0.00 -0.03 -0.12 -0.04 2.99 2.78 1spsB1 LYS 57 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1spsB1 HIS 58 H -0.21 0.21 0.12 -0.55 8.41 7.97 1spsB1 HIS 58 HA -0.02 0.33 1.03 -0.75 4.63 5.22 1spsB1 HIS 58 HB2 -0.08 -0.03 0.12 -0.04 3.26 3.24 1spsB1 HIS 58 HB3 -0.03 -0.00 -0.07 -0.04 3.20 3.06 1spsB1 HIS 58 HD2 -0.05 0.03 -0.06 -0.04 6.97 6.84 1spsB1 HIS 58 HE1 -0.02 -0.02 -0.11 -0.04 7.75 7.55 1spsB1 TYR 59 H 0.21 0.78 0.33 -0.55 8.29 9.07 1spsB1 TYR 59 HA 0.02 0.15 0.88 -0.75 4.56 4.85 1spsB1 TYR 59 HB2 -0.04 -0.04 0.09 -0.04 3.06 3.02 1spsB1 TYR 59 HB3 -0.03 0.04 -0.04 -0.04 2.98 2.91 1spsB1 TYR 59 HD2 -0.05 0.09 -0.06 -0.04 7.15 7.09 1spsB1 TYR 59 HE2 -0.06 0.06 -0.06 -0.04 6.85 6.75 1spsB1 LYS 60 H 0.10 0.19 0.18 -0.55 8.42 8.34 1spsB1 LYS 60 HA 0.09 0.19 0.84 -0.75 4.32 4.68 1spsB1 LYS 60 HB2 0.04 -0.01 0.08 -0.04 1.87 1.93 1spsB1 LYS 60 HB3 0.03 0.01 0.19 -0.04 1.79 1.98 1spsB1 LYS 60 HG2 0.03 -0.02 -0.22 -0.04 1.46 1.22 1spsB1 LYS 60 HG3 0.04 0.06 -0.01 -0.04 1.46 1.51 1spsB1 LYS 60 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 1spsB1 LYS 60 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 1spsB1 LYS 60 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1spsB1 LYS 60 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 1spsB1 ILE 61 H 0.12 0.42 0.03 -0.55 8.25 8.27 1spsB1 ILE 61 HA 0.05 0.18 0.60 -0.75 4.18 4.25 1spsB1 ILE 61 HB 0.19 -0.11 0.03 -0.04 1.89 1.96 1spsB1 ILE 61 HG12 0.04 0.02 -0.17 -0.04 1.49 1.34 1spsB1 ILE 61 HG13 0.09 0.02 -0.15 -0.04 1.21 1.13 1spsB1 ILE 61 HG23 0.14 -0.01 -0.19 -0.04 0.93 0.82 1spsB1 ILE 61 HD13 -0.02 -0.00 -0.12 -0.04 0.88 0.70 1spsB1 ARG 62 H -0.21 0.48 0.18 -0.55 8.46 8.35 1spsB1 ARG 62 HA 0.04 -0.02 0.54 -0.75 4.34 4.14 1spsB1 ARG 62 HB2 -0.70 0.09 0.10 -0.04 1.90 1.35 1spsB1 ARG 62 HB3 -0.11 -0.00 -0.09 -0.04 1.80 1.55 1spsB1 ARG 62 HG2 -0.02 -0.03 -0.03 -0.04 1.67 1.55 1spsB1 ARG 62 HG3 -0.05 -0.05 -0.13 -0.04 1.67 1.40 1spsB1 ARG 62 HD2 -0.15 0.12 0.01 -0.04 3.22 3.15 1spsB1 ARG 62 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1spsB1 LYS 63 H 0.11 0.12 0.07 -0.55 8.42 8.16 1spsB1 LYS 63 HA -0.17 0.05 0.58 -0.75 4.32 4.03 1spsB1 LYS 63 HB2 0.40 0.12 0.04 -0.04 1.87 2.39 1spsB1 LYS 63 HB3 0.11 -0.07 0.10 -0.04 1.79 1.89 1spsB1 LYS 63 HG2 -0.07 0.00 -0.19 -0.04 1.46 1.16 1spsB1 LYS 63 HG3 -0.34 -0.05 -0.05 -0.04 1.46 0.99 1spsB1 LYS 63 HD2 0.36 0.16 0.05 -0.04 1.69 2.23 1spsB1 LYS 63 HD3 0.12 -0.07 0.02 -0.04 1.68 1.71 1spsB1 LYS 63 HE2 0.05 -0.03 -0.08 -0.04 2.99 2.89 1spsB1 LYS 63 HE3 0.20 -0.01 -0.02 -0.04 2.99 3.12 1spsB1 LEU 64 H 0.02 0.53 0.14 -0.55 8.37 8.52 1spsB1 LEU 64 HA 0.12 0.08 0.57 -0.75 4.35 4.37 1spsB1 LEU 64 HB2 0.26 0.15 0.15 -0.04 1.64 2.16 1spsB1 LEU 64 HB3 -0.00 -0.13 0.19 -0.04 1.64 1.65 1spsB1 LEU 64 HG -0.02 -0.10 0.05 -0.04 1.64 1.54 1spsB1 LEU 64 HD13 -0.19 0.01 -0.01 -0.04 0.93 0.71 1spsB1 LEU 64 HD23 -0.10 -0.00 -0.06 -0.04 0.89 0.68 1spsB1 ASP 65 H 0.02 0.16 0.13 -0.55 8.40 8.16 1spsB1 ASP 65 HA -0.01 0.09 0.25 -0.75 4.63 4.21 1spsB1 ASP 65 HB2 -0.00 -0.01 0.19 -0.04 2.71 2.84 1spsB1 ASP 65 HB3 -0.00 0.04 0.22 -0.04 2.70 2.93 1spsB1 SER 66 H -0.05 0.46 0.42 -0.55 8.46 8.74 1spsB1 SER 66 HA -0.02 0.09 0.57 -0.75 4.49 4.38 1spsB1 SER 66 HB2 -0.04 -0.05 -0.20 -0.04 3.95 3.62 1spsB1 SER 66 HB3 -0.02 0.02 0.00 -0.04 3.93 3.89 1spsB1 GLY 67 H -0.11 0.12 0.17 -0.55 8.43 8.06 1spsB1 GLY 67 HA2 -0.31 0.01 0.32 -0.51 4.01 3.52 1spsB1 GLY 67 HA3 -0.08 0.19 0.80 -0.51 4.01 4.41 1spsB1 GLY 68 H -0.21 0.11 0.14 -0.55 8.43 7.93 1spsB1 GLY 68 HA2 -0.03 0.45 0.81 -0.51 4.01 4.73 1spsB1 GLY 68 HA3 -0.05 -0.04 0.29 -0.51 4.01 3.70 1spsB1 PHE 69 H 0.16 0.65 0.10 -0.55 8.34 8.70 1spsB1 PHE 69 HA 0.19 0.26 0.75 -0.75 4.62 5.07 1spsB1 PHE 69 HB2 0.16 -0.06 -0.08 -0.04 3.15 3.13 1spsB1 PHE 69 HB3 0.12 0.00 -0.13 -0.04 3.06 3.01 1spsB1 PHE 69 HD2 0.11 0.08 -0.31 -0.04 7.28 7.12 1spsB1 PHE 69 HE2 0.18 0.08 -0.02 -0.04 7.38 7.58 1spsB1 PHE 69 HZ 0.16 0.05 -0.02 -0.04 7.32 7.47 1spsB1 TYR 70 H 0.17 0.66 0.30 -0.55 8.29 8.87 1spsB1 TYR 70 HA 0.30 0.14 0.71 -0.75 4.56 4.96 1spsB1 TYR 70 HB2 0.06 -0.24 0.08 -0.04 3.06 2.92 1spsB1 TYR 70 HB3 0.04 0.03 -0.16 -0.04 2.98 2.84 1spsB1 TYR 70 HD2 0.05 0.01 -0.30 -0.04 7.15 6.87 1spsB1 TYR 70 HE2 0.03 -0.00 -0.20 -0.04 6.85 6.64 1spsB1 ILE 71 H 0.31 0.14 0.17 -0.55 8.25 8.32 1spsB1 ILE 71 HA 0.01 0.31 0.91 -0.75 4.18 4.65 1spsB1 ILE 71 HB 0.10 -0.03 0.15 -0.04 1.89 2.06 1spsB1 ILE 71 HG12 0.03 0.06 -0.19 -0.04 1.49 1.35 1spsB1 ILE 71 HG13 0.09 -0.08 -0.14 -0.04 1.21 1.04 1spsB1 ILE 71 HG23 0.01 0.03 -0.07 -0.04 0.93 0.86 1spsB1 ILE 71 HD13 -0.33 0.01 -0.08 -0.04 0.88 0.44 1spsB1 THR 72 H 0.23 -0.00 0.19 -0.55 8.28 8.15 1spsB1 THR 72 HA 0.17 0.37 1.04 -0.75 4.39 5.22 1spsB1 THR 72 HB 0.11 0.11 0.03 -0.04 4.32 4.52 1spsB1 THR 72 HG23 0.15 -0.00 0.09 -0.04 1.22 1.42 1spsB1 SER 73 H 0.25 0.12 -0.03 -0.55 8.46 8.26 1spsB1 SER 73 HA -0.30 0.03 0.19 -0.75 4.49 3.66 1spsB1 SER 73 HB2 -0.00 0.01 0.08 -0.04 3.95 4.00 1spsB1 SER 73 HB3 -0.13 -0.02 -0.04 -0.04 3.93 3.70 1spsB1 ARG 74 H 0.03 0.12 -0.44 -0.55 8.46 7.62 1spsB1 ARG 74 HA -0.04 0.10 0.36 -0.75 4.34 4.00 1spsB1 ARG 74 HB2 0.01 -0.04 0.05 -0.04 1.90 1.89 1spsB1 ARG 74 HB3 -0.01 0.04 0.04 -0.04 1.80 1.83 1spsB1 ARG 74 HG2 0.01 0.04 0.00 -0.04 1.67 1.68 1spsB1 ARG 74 HG3 0.04 -0.01 -0.03 -0.04 1.67 1.62 1spsB1 ARG 74 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1spsB1 ARG 74 HD3 0.05 0.03 0.00 -0.04 3.22 3.26 1spsB1 THR 75 H -0.02 -0.05 -0.06 -0.55 8.28 7.60 1spsB1 THR 75 HA -0.28 0.26 0.90 -0.75 4.39 4.51 1spsB1 THR 75 HB -0.56 -0.04 -0.03 -0.04 4.32 3.64 1spsB1 THR 75 HG23 -0.73 0.04 -0.02 -0.04 1.22 0.47 1spsB1 GLN 76 H -0.45 0.27 0.17 -0.55 8.47 7.91 1spsB1 GLN 76 HE21 -0.31 -0.06 -0.05 -0.04 6.97 6.51 1spsB1 GLN 76 HE22 -0.27 0.33 -0.01 -0.04 7.69 7.69 1spsB1 GLN 76 HA -0.08 0.21 0.85 -0.75 4.36 4.58 1spsB1 GLN 76 HB2 -0.16 -0.01 -0.06 -0.04 2.15 1.88 1spsB1 GLN 76 HB3 -0.07 -0.04 -0.12 -0.04 2.02 1.75 1spsB1 GLN 76 HG2 -0.16 -0.07 -0.52 -0.04 2.40 1.61 1spsB1 GLN 76 HG3 -0.18 0.13 -0.22 -0.04 2.39 2.07 1spsB1 PHE 77 H 0.19 0.40 0.12 -0.55 8.34 8.50 1spsB1 PHE 77 HA -0.00 0.16 0.93 -0.75 4.62 4.95 1spsB1 PHE 77 HB2 0.13 0.01 -0.02 -0.04 3.15 3.23 1spsB1 PHE 77 HB3 0.03 -0.13 0.02 -0.04 3.06 2.94 1spsB1 PHE 77 HD2 -0.02 0.12 -0.14 -0.04 7.28 7.19 1spsB1 PHE 77 HE2 -0.32 -0.03 -0.07 -0.04 7.38 6.91 1spsB1 PHE 77 HZ -1.09 0.03 -0.06 -0.04 7.32 6.16 1spsB1 SER 78 H 0.21 0.09 0.20 -0.55 8.46 8.41 1spsB1 SER 78 HA 0.10 0.19 0.52 -0.75 4.49 4.54 1spsB1 SER 78 HB2 0.07 0.06 0.10 -0.04 3.95 4.15 1spsB1 SER 78 HB3 0.07 0.04 0.13 -0.04 3.93 4.12 1spsB1 SER 79 H 0.17 -0.00 0.12 -0.55 8.46 8.19 1spsB1 SER 79 HA 0.24 0.42 1.07 -0.75 4.49 5.47 1spsB1 SER 79 HB2 0.06 -0.38 0.06 -0.04 3.95 3.65 1spsB1 SER 79 HB3 0.09 0.20 0.10 -0.04 3.93 4.27 1spsB1 LEU 80 H -0.10 0.31 0.15 -0.55 8.37 8.18 1spsB1 LEU 80 HA -0.30 0.12 0.51 -0.75 4.35 3.92 1spsB1 LEU 80 HB2 -0.18 0.02 0.08 -0.04 1.64 1.52 1spsB1 LEU 80 HB3 -0.17 0.04 -0.02 -0.04 1.64 1.45 1spsB1 LEU 80 HG -1.17 0.03 0.04 -0.04 1.64 0.50 1spsB1 LEU 80 HD13 -0.80 0.02 -0.03 -0.04 0.93 0.08 1spsB1 LEU 80 HD23 -0.77 0.01 -0.02 -0.04 0.89 0.06 1spsB1 GLN 81 H 0.03 0.08 -0.23 -0.55 8.47 7.81 1spsB1 GLN 81 HE21 -0.03 -0.01 0.00 -0.04 6.97 6.89 1spsB1 GLN 81 HE22 0.04 0.18 0.00 -0.04 7.69 7.87 1spsB1 GLN 81 HA 0.01 0.18 0.49 -0.75 4.36 4.28 1spsB1 GLN 81 HB2 0.15 0.07 -0.01 -0.04 2.15 2.32 1spsB1 GLN 81 HB3 0.39 0.14 0.02 -0.04 2.02 2.54 1spsB1 GLN 81 HG2 0.07 -0.13 0.01 -0.04 2.40 2.31 1spsB1 GLN 81 HG3 0.09 0.11 -0.01 -0.04 2.39 2.54 1spsB1 GLN 82 H -0.02 0.04 -0.37 -0.55 8.47 7.57 1spsB1 GLN 82 HE21 0.08 0.05 0.03 -0.04 6.97 7.08 1spsB1 GLN 82 HE22 0.11 0.00 0.04 -0.04 7.69 7.80 1spsB1 GLN 82 HA -0.02 0.16 0.60 -0.75 4.36 4.35 1spsB1 GLN 82 HB2 0.06 -0.00 0.11 -0.04 2.15 2.28 1spsB1 GLN 82 HB3 0.08 0.06 0.17 -0.04 2.02 2.29 1spsB1 GLN 82 HG2 0.20 -0.09 0.08 -0.04 2.40 2.55 1spsB1 GLN 82 HG3 0.23 0.06 -0.05 -0.04 2.39 2.58 1spsB1 LEU 83 H -0.35 0.29 -0.25 -0.55 8.37 7.51 1spsB1 LEU 83 HA -1.97 0.07 0.44 -0.75 4.35 2.14 1spsB1 LEU 83 HB2 -0.67 0.01 0.05 -0.04 1.64 0.99 1spsB1 LEU 83 HB3 -0.42 0.18 0.15 -0.04 1.64 1.51 1spsB1 LEU 83 HG -0.28 -0.02 -0.07 -0.04 1.64 1.23 1spsB1 LEU 83 HD13 0.05 0.00 -0.18 -0.04 0.93 0.76 1spsB1 LEU 83 HD23 -0.18 0.01 -0.19 -0.04 0.89 0.48 1spsB1 VAL 84 H -0.42 0.40 -0.17 -0.55 8.24 7.51 1spsB1 VAL 84 HA -0.43 0.05 0.24 -0.75 4.13 3.25 1spsB1 VAL 84 HB -0.61 0.02 0.06 -0.04 2.12 1.55 1spsB1 VAL 84 HG13 -0.72 0.01 -0.17 -0.04 0.97 0.05 1spsB1 VAL 84 HG23 -0.95 0.01 -0.04 -0.04 0.95 -0.06 1spsB1 ALA 85 H -0.22 0.24 -0.46 -0.55 8.40 7.41 1spsB1 ALA 85 HA -0.11 0.07 0.38 -0.75 4.34 3.93 1spsB1 ALA 85 HB3 -0.05 0.04 0.12 -0.04 1.41 1.49 1spsB1 TYR 86 H -0.17 0.37 -0.30 -0.55 8.29 7.64 1spsB1 TYR 86 HA -0.29 0.01 0.32 -0.75 4.56 3.85 1spsB1 TYR 86 HB2 -0.05 0.01 0.13 -0.04 3.06 3.10 1spsB1 TYR 86 HB3 -0.50 0.09 0.21 -0.04 2.98 2.74 1spsB1 TYR 86 HD2 -0.67 0.03 -0.11 -0.04 7.15 6.35 1spsB1 TYR 86 HE2 -0.00 0.01 -0.06 -0.04 6.85 6.76 1spsB1 TYR 87 H -0.27 0.57 -0.00 -0.55 8.29 8.04 1spsB1 TYR 87 HA -0.16 0.30 0.33 -0.75 4.56 4.27 1spsB1 TYR 87 HB2 -0.30 0.02 0.04 -0.04 3.06 2.79 1spsB1 TYR 87 HB3 -0.23 -0.03 0.07 -0.04 2.98 2.75 1spsB1 TYR 87 HD2 -0.12 0.11 -0.01 -0.04 7.15 7.08 1spsB1 TYR 87 HE2 0.16 -0.02 -0.02 -0.04 6.85 6.93 1spsB1 SER 88 H -0.23 0.25 -0.74 -0.55 8.46 7.19 1spsB1 SER 88 HA -0.16 0.03 0.59 -0.75 4.49 4.20 1spsB1 SER 88 HB2 -0.13 0.04 -0.07 -0.04 3.95 3.75 1spsB1 SER 88 HB3 -0.08 0.04 0.03 -0.04 3.93 3.88 1spsB1 LYS 89 H -0.33 0.36 0.01 -0.55 8.42 7.91 1spsB1 LYS 89 HA -0.15 0.02 0.53 -0.75 4.32 3.97 1spsB1 LYS 89 HB2 -0.58 0.12 0.25 -0.04 1.87 1.62 1spsB1 LYS 89 HB3 -0.39 -0.08 -0.04 -0.04 1.79 1.24 1spsB1 LYS 89 HG2 -0.12 0.04 0.05 -0.04 1.46 1.38 1spsB1 LYS 89 HG3 -0.09 -0.08 0.02 -0.04 1.46 1.27 1spsB1 LYS 89 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 1spsB1 LYS 89 HD3 -0.06 0.05 0.16 -0.04 1.68 1.78 1spsB1 LYS 89 HE2 -0.05 0.04 0.00 -0.04 2.99 2.95 1spsB1 LYS 89 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 1spsB1 HIS 90 H -0.67 0.52 -0.13 -0.55 8.41 7.59 1spsB1 HIS 90 HA -0.10 0.09 0.45 -0.75 4.63 4.32 1spsB1 HIS 90 HB2 -0.12 -0.17 -0.09 -0.04 3.26 2.84 1spsB1 HIS 90 HB3 -0.12 0.11 0.02 -0.04 3.20 3.16 1spsB1 HIS 90 HD2 -0.52 -0.04 -0.18 -0.04 6.97 6.19 1spsB1 HIS 90 HE1 -0.29 -0.02 -0.04 -0.04 7.75 7.36 1spsB1 ALA 91 H 0.02 0.13 0.07 -0.55 8.40 8.08 1spsB1 ALA 91 HA 0.06 0.20 0.18 -0.75 4.34 4.03 1spsB1 ALA 91 HB3 -0.01 0.02 -0.07 -0.04 1.41 1.30 1spsB1 ASP 92 H 0.09 0.06 -0.17 -0.55 8.40 7.84 1spsB1 ASP 92 HA 0.09 0.02 0.24 -0.75 4.63 4.22 1spsB1 ASP 92 HB2 0.18 0.00 -0.12 -0.04 2.71 2.74 1spsB1 ASP 92 HB3 0.46 0.16 -0.18 -0.04 2.70 3.09 1spsB1 GLY 93 H 0.06 0.11 -0.27 -0.55 8.43 7.78 1spsB1 GLY 93 HA2 0.05 -0.01 0.26 -0.51 4.01 3.80 1spsB1 GLY 93 HA3 0.07 0.18 0.80 -0.51 4.01 4.54 1spsB1 LEU 94 H -0.02 0.50 -0.49 -0.55 8.37 7.81 1spsB1 LEU 94 HA -0.17 0.02 0.47 -0.75 4.35 3.91 1spsB1 LEU 94 HB2 -0.31 0.34 0.12 -0.04 1.64 1.75 1spsB1 LEU 94 HB3 -0.13 -0.04 -0.14 -0.04 1.64 1.29 1spsB1 LEU 94 HG -0.49 -0.11 0.04 -0.04 1.64 1.03 1spsB1 LEU 94 HD13 -1.19 -0.01 -0.03 -0.04 0.93 -0.34 1spsB1 LEU 94 HD23 -0.32 0.13 0.00 -0.04 0.89 0.66 1spsB1 CYS 95 H 0.16 0.12 0.09 -0.55 8.50 8.31 1spsB1 CYS 95 HA 0.08 0.07 0.38 -0.75 4.58 4.35 1spsB1 CYS 95 HB2 0.09 -0.02 0.05 -0.04 2.97 3.05 1spsB1 CYS 95 HB3 0.17 -0.02 0.10 -0.04 2.97 3.17 1spsB1 HIS 96 H 0.06 0.16 -0.36 -0.55 8.41 7.72 1spsB1 HIS 96 HA 0.01 0.02 0.52 -0.75 4.63 4.42 1spsB1 HIS 96 HB2 0.02 0.02 -0.46 -0.04 3.26 2.80 1spsB1 HIS 96 HB3 0.01 0.03 -0.18 -0.04 3.20 3.01 1spsB1 HIS 96 HD2 0.03 -0.04 -0.00 -0.04 6.97 6.91 1spsB1 HIS 96 HE1 0.01 0.00 -0.05 -0.04 7.75 7.68 1spsB1 ARG 97 H -0.18 0.04 0.07 -0.55 8.46 7.84 1spsB1 ARG 97 HA -0.02 0.16 0.46 -0.75 4.34 4.18 1spsB1 ARG 97 HB2 -0.05 0.26 0.01 -0.04 1.90 2.08 1spsB1 ARG 97 HB3 -0.05 -0.26 -0.03 -0.04 1.80 1.42 1spsB1 ARG 97 HG2 -0.15 -0.15 0.04 -0.04 1.67 1.37 1spsB1 ARG 97 HG3 0.06 0.07 -0.27 -0.04 1.67 1.49 1spsB1 ARG 97 HD2 -0.05 -0.03 -0.13 -0.04 3.22 2.97 1spsB1 ARG 97 HD3 -0.05 -0.11 -0.02 -0.04 3.22 3.01 1spsB1 LEU 98 H -0.13 0.36 0.05 -0.55 8.37 8.11 1spsB1 LEU 98 HA -0.09 0.20 0.55 -0.75 4.35 4.25 1spsB1 LEU 98 HB2 -0.48 -0.01 -0.00 -0.04 1.64 1.11 1spsB1 LEU 98 HB3 -1.27 -0.05 -0.01 -0.04 1.64 0.27 1spsB1 LEU 98 HG -0.33 0.03 -0.16 -0.04 1.64 1.14 1spsB1 LEU 98 HD13 -1.23 0.00 -0.08 -0.04 0.93 -0.42 1spsB1 LEU 98 HD23 -0.34 0.01 -0.14 -0.04 0.89 0.38 1spsB1 THR 99 H 0.12 0.65 0.29 -0.55 8.28 8.79 1spsB1 THR 99 HA 0.08 0.20 0.95 -0.75 4.39 4.86 1spsB1 THR 99 HB 0.07 -0.10 0.00 -0.04 4.32 4.25 1spsB1 THR 99 HG23 0.16 0.03 -0.12 -0.04 1.22 1.25 1spsB1 ASN 100 H 0.33 0.22 0.13 -0.55 8.53 8.66 1spsB1 ASN 100 HD21 0.03 -0.05 0.00 -0.04 7.03 6.96 1spsB1 ASN 100 HD22 0.04 0.18 -0.04 -0.04 7.74 7.89 1spsB1 ASN 100 HA 0.09 0.06 0.78 -0.75 4.76 4.94 1spsB1 ASN 100 HB2 0.06 0.00 -0.79 -0.04 2.88 2.11 1spsB1 ASN 100 HB3 0.04 -0.03 -0.12 -0.04 2.79 2.64 1spsB1 VAL 101 H 0.00 0.14 0.13 -0.55 8.24 7.96 1spsB1 VAL 101 HA -0.58 0.10 0.67 -0.75 4.13 3.56 1spsB1 VAL 101 HB 0.02 -0.03 0.08 -0.04 2.12 2.15 1spsB1 VAL 101 HG13 0.09 0.01 -0.19 -0.04 0.97 0.84 1spsB1 VAL 101 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 1spsB1 CYS 102 H -0.29 0.48 0.36 -0.55 8.50 8.50 1spsB1 CYS 102 HA -0.08 0.10 0.38 -0.75 4.58 4.23 1spsB1 CYS 102 HB2 -0.28 0.09 -0.02 -0.04 2.97 2.72 1spsB1 CYS 102 HB3 -0.53 -0.10 0.07 -0.04 2.97 2.36 1spsB1 PRO 103 HA 0.08 -0.07 0.47 -0.51 4.44 4.42 1spsB1 PRO 103 HB2 0.03 0.01 0.11 -0.04 2.28 2.38 1spsB1 PRO 103 HB3 0.03 -0.02 0.08 -0.04 2.02 2.06 1spsB1 PRO 103 HG2 0.01 0.00 0.07 -0.04 2.03 2.06 1spsB1 PRO 103 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 1spsB1 PRO 103 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 1spsB1 PRO 103 HD3 -0.02 0.14 0.24 -0.04 3.65 3.98 1spsB1 THR 104 H 0.11 0.15 0.15 -0.55 8.28 8.14 1spsB1 THR 104 HA 0.03 0.01 0.10 -0.75 4.39 3.77 1spsB1 THR 104 HB 0.30 0.10 0.02 -0.04 4.32 4.70 1spsB1 THR 104 HG23 0.04 -0.02 0.03 -0.04 1.22 1.23