============================================================================= 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 67.425 92.479 39.687 -99.200 -91.000 TRP6 4 1.020 66.038 91.128 38.397 -99.200 -91.000 TYR 5 0.840 61.018 93.855 34.504 -99.200 -91.000 PHE 6 1.000 66.545 100.301 35.201 -99.200 -91.000 PHE 28 1.000 72.674 93.554 37.377 -99.200 -91.000 TYR 40 0.840 61.208 89.313 30.251 -99.200 -91.000 PHE 47 1.000 87.676 101.635 29.649 -99.200 -91.000 HIS 57 0.900 71.828 96.505 24.818 -99.200 -91.000 TYR 58 0.840 75.658 89.209 27.169 -99.200 -91.000 PHE 68 1.000 62.272 83.764 32.328 -99.200 -91.000 TYR 69 0.840 67.556 79.503 26.005 -99.200 -91.000 PHE 76 1.000 70.486 80.858 34.756 -99.200 -91.000 TYR 85 0.840 75.166 80.471 36.792 -99.200 -91.000 TYR 86 0.840 74.691 84.510 33.532 -99.200 -91.000 HIS 89 0.900 79.129 81.092 39.064 -99.200 -91.000 HIS 95 0.900 83.092 92.855 35.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spsA1 ALA 2 HA -0.15 -0.03 0.13 -0.75 4.34 3.53 1spsA1 ALA 2 HB3 -0.36 -0.02 0.09 -0.04 1.41 1.08 1spsA1 GLU 3 H -0.52 0.09 0.06 -0.55 8.60 7.68 1spsA1 GLU 3 HA -0.29 0.04 0.44 -0.75 4.29 3.73 1spsA1 GLU 3 HB2 -0.19 0.12 -0.39 -0.04 2.09 1.59 1spsA1 GLU 3 HB3 -0.16 0.04 0.08 -0.04 1.99 1.91 1spsA1 GLU 3 HG2 -0.10 0.03 -0.03 -0.04 2.34 2.20 1spsA1 GLU 3 HG3 -0.12 0.02 0.02 -0.04 2.34 2.22 1spsA1 GLU 4 H -0.25 0.35 0.34 -0.55 8.60 8.50 1spsA1 GLU 4 HA -0.09 0.03 0.29 -0.75 4.29 3.77 1spsA1 GLU 4 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 1spsA1 GLU 4 HB3 0.09 0.04 -0.08 -0.04 1.99 1.99 1spsA1 GLU 4 HG2 0.00 -0.00 0.08 -0.04 2.34 2.37 1spsA1 GLU 4 HG3 -0.00 0.02 0.12 -0.04 2.34 2.44 1spsA1 TRP 5 H -0.66 0.04 -0.50 -0.55 7.97 6.31 1spsA1 TRP 5 HE1 0.08 0.07 -0.05 -0.04 10.20 10.26 1spsA1 TRP 5 HA 0.17 0.28 0.81 -0.75 4.62 5.12 1spsA1 TRP 5 HB2 0.19 -0.07 0.02 -0.04 3.23 3.33 1spsA1 TRP 5 HB3 -0.01 0.05 -0.06 -0.04 3.23 3.17 1spsA1 TRP 5 HD1 0.13 0.03 -0.09 -0.04 7.22 7.25 1spsA1 TRP 5 HE3 0.21 -0.02 -0.53 -0.04 7.59 7.20 1spsA1 TRP 5 HZ2 0.00 0.03 -0.03 -0.04 7.44 7.39 1spsA1 TRP 5 HZ3 0.03 -0.03 -0.13 -0.04 7.13 6.96 1spsA1 TRP 5 HH2 -0.09 -0.18 -0.29 -0.04 7.19 6.58 1spsA1 TYR 6 H -0.23 0.32 -0.12 -0.55 8.29 7.70 1spsA1 TYR 6 HA 0.36 0.14 0.94 -0.75 4.56 5.24 1spsA1 TYR 6 HB2 -0.37 -0.10 0.07 -0.04 3.06 2.62 1spsA1 TYR 6 HB3 -0.25 0.08 0.21 -0.04 2.98 2.97 1spsA1 TYR 6 HD2 0.07 0.03 -0.03 -0.04 7.15 7.18 1spsA1 TYR 6 HE2 0.13 0.02 -0.10 -0.04 6.85 6.87 1spsA1 PHE 7 H 0.10 0.63 0.31 -0.55 8.34 8.83 1spsA1 PHE 7 HA -0.14 0.20 0.67 -0.75 4.62 4.60 1spsA1 PHE 7 HB2 -0.08 0.03 0.01 -0.04 3.15 3.07 1spsA1 PHE 7 HB3 -0.08 -0.09 0.02 -0.04 3.06 2.87 1spsA1 PHE 7 HD2 -0.01 -0.08 -0.26 -0.04 7.28 6.89 1spsA1 PHE 7 HE2 -0.02 0.07 -0.04 -0.04 7.38 7.35 1spsA1 PHE 7 HZ -0.03 0.23 -0.22 -0.04 7.32 7.26 1spsA1 GLY 8 H -1.31 0.09 -0.11 -0.55 8.43 6.55 1spsA1 GLY 8 HA2 -0.18 0.01 0.25 -0.51 4.01 3.59 1spsA1 GLY 8 HA3 -0.07 0.12 0.41 -0.51 4.01 3.96 1spsA1 LYS 9 H 0.03 0.21 0.10 -0.55 8.42 8.21 1spsA1 LYS 9 HA 0.04 0.05 0.59 -0.75 4.32 4.25 1spsA1 LYS 9 HB2 0.04 0.03 0.20 -0.04 1.87 2.10 1spsA1 LYS 9 HB3 0.03 0.02 0.12 -0.04 1.79 1.92 1spsA1 LYS 9 HG2 0.07 0.00 -0.06 -0.04 1.46 1.44 1spsA1 LYS 9 HG3 0.09 -0.03 0.01 -0.04 1.46 1.49 1spsA1 LYS 9 HD2 0.05 0.02 0.02 -0.04 1.69 1.73 1spsA1 LYS 9 HD3 0.03 0.01 0.01 -0.04 1.68 1.70 1spsA1 LYS 9 HE2 0.04 0.02 -0.01 -0.04 2.99 2.99 1spsA1 LYS 9 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 1spsA1 ILE 10 H 0.03 0.31 -0.13 -0.55 8.25 7.92 1spsA1 ILE 10 HA 0.03 0.24 1.07 -0.75 4.18 4.77 1spsA1 ILE 10 HB 0.07 -0.08 0.05 -0.04 1.89 1.89 1spsA1 ILE 10 HG12 0.09 -0.00 -0.14 -0.04 1.49 1.40 1spsA1 ILE 10 HG13 0.05 -0.01 -0.30 -0.04 1.21 0.91 1spsA1 ILE 10 HG23 0.08 0.04 -0.22 -0.04 0.93 0.79 1spsA1 ILE 10 HD13 0.18 0.01 -0.15 -0.04 0.88 0.88 1spsA1 THR 11 H 0.02 0.15 0.12 -0.55 8.28 8.02 1spsA1 THR 11 HA -0.00 0.15 0.59 -0.75 4.39 4.38 1spsA1 THR 11 HB -0.01 -0.09 0.11 -0.04 4.32 4.29 1spsA1 THR 11 HG23 0.00 0.06 0.02 -0.04 1.22 1.26 1spsA1 ARG 12 H -0.04 0.19 0.17 -0.55 8.46 8.23 1spsA1 ARG 12 HA -0.05 0.12 0.46 -0.75 4.34 4.12 1spsA1 ARG 12 HB2 -0.18 0.01 0.15 -0.04 1.90 1.84 1spsA1 ARG 12 HB3 -0.09 -0.03 0.13 -0.04 1.80 1.77 1spsA1 ARG 12 HG2 -0.11 0.02 -0.24 -0.04 1.67 1.29 1spsA1 ARG 12 HG3 -0.62 0.02 0.02 -0.04 1.67 1.04 1spsA1 ARG 12 HD2 -0.15 -0.00 -0.02 -0.04 3.22 3.01 1spsA1 ARG 12 HD3 -0.18 0.06 -0.04 -0.04 3.22 3.02 1spsA1 ARG 13 H -0.02 0.06 -0.22 -0.55 8.46 7.74 1spsA1 ARG 13 HA 0.01 0.12 0.24 -0.75 4.34 3.94 1spsA1 ARG 13 HB2 0.00 -0.08 0.05 -0.04 1.90 1.84 1spsA1 ARG 13 HB3 0.01 0.09 -0.05 -0.04 1.80 1.80 1spsA1 ARG 13 HG2 -0.01 0.06 0.01 -0.04 1.67 1.69 1spsA1 ARG 13 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 1spsA1 ARG 13 HD2 -0.00 0.02 0.00 -0.04 3.22 3.20 1spsA1 ARG 13 HD3 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1spsA1 GLU 14 H 0.02 0.03 -0.26 -0.55 8.60 7.84 1spsA1 GLU 14 HA 0.02 0.11 0.41 -0.75 4.29 4.08 1spsA1 GLU 14 HB2 0.03 -0.05 0.09 -0.04 2.09 2.11 1spsA1 GLU 14 HB3 0.04 0.04 0.06 -0.04 1.99 2.08 1spsA1 GLU 14 HG2 0.05 0.01 -0.02 -0.04 2.34 2.34 1spsA1 GLU 14 HG3 0.07 0.05 -0.17 -0.04 2.34 2.25 1spsA1 SER 15 H 0.03 0.46 -0.24 -0.55 8.46 8.16 1spsA1 SER 15 HA -0.03 0.08 0.26 -0.75 4.49 4.04 1spsA1 SER 15 HB2 -0.02 0.01 -0.04 -0.04 3.95 3.86 1spsA1 SER 15 HB3 0.02 0.00 -0.05 -0.04 3.93 3.86 1spsA1 GLU 16 H 0.06 0.52 -0.19 -0.55 8.60 8.45 1spsA1 GLU 16 HA 0.01 0.05 0.32 -0.75 4.29 3.91 1spsA1 GLU 16 HB2 0.04 0.10 0.10 -0.04 2.09 2.29 1spsA1 GLU 16 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 1spsA1 GLU 16 HG2 0.12 -0.02 -0.05 -0.04 2.34 2.34 1spsA1 GLU 16 HG3 0.19 0.15 0.04 -0.04 2.34 2.68 1spsA1 ARG 17 H 0.02 0.39 -0.25 -0.55 8.46 8.07 1spsA1 ARG 17 HA 0.01 0.02 0.31 -0.75 4.34 3.92 1spsA1 ARG 17 HB2 0.02 0.02 0.11 -0.04 1.90 2.00 1spsA1 ARG 17 HB3 0.02 0.16 0.11 -0.04 1.80 2.05 1spsA1 ARG 17 HG2 0.02 0.03 -0.14 -0.04 1.67 1.54 1spsA1 ARG 17 HG3 0.01 -0.04 0.01 -0.04 1.67 1.62 1spsA1 ARG 17 HD2 0.01 -0.02 -0.04 -0.04 3.22 3.13 1spsA1 ARG 17 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 1spsA1 LEU 18 H 0.01 0.40 -0.37 -0.55 8.37 7.87 1spsA1 LEU 18 HA 0.02 0.05 0.50 -0.75 4.35 4.17 1spsA1 LEU 18 HB2 -0.02 0.08 0.09 -0.04 1.64 1.75 1spsA1 LEU 18 HB3 0.02 0.02 -0.02 -0.04 1.64 1.62 1spsA1 LEU 18 HG 0.06 0.05 -0.01 -0.04 1.64 1.70 1spsA1 LEU 18 HD13 0.21 -0.04 -0.13 -0.04 0.93 0.93 1spsA1 LEU 18 HD23 0.10 0.01 -0.01 -0.04 0.89 0.95 1spsA1 LEU 19 H -0.02 0.36 -0.16 -0.55 8.37 8.00 1spsA1 LEU 19 HA -0.04 0.12 0.68 -0.75 4.35 4.35 1spsA1 LEU 19 HB2 -0.05 0.12 0.05 -0.04 1.64 1.72 1spsA1 LEU 19 HB3 -0.05 -0.02 -0.13 -0.04 1.64 1.40 1spsA1 LEU 19 HG -0.06 -0.02 -0.17 -0.04 1.64 1.34 1spsA1 LEU 19 HD13 -0.13 -0.01 -0.20 -0.04 0.93 0.55 1spsA1 LEU 19 HD23 -0.10 0.02 -0.21 -0.04 0.89 0.56 1spsA1 LEU 20 H -0.01 0.50 -0.16 -0.55 8.37 8.16 1spsA1 LEU 20 HA 0.00 0.09 0.38 -0.75 4.35 4.07 1spsA1 LEU 20 HB2 0.00 0.23 0.07 -0.04 1.64 1.90 1spsA1 LEU 20 HB3 0.01 -0.06 0.07 -0.04 1.64 1.61 1spsA1 LEU 20 HG 0.01 -0.01 -0.06 -0.04 1.64 1.54 1spsA1 LEU 20 HD13 -0.00 -0.03 -0.31 -0.04 0.93 0.55 1spsA1 LEU 20 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.76 1spsA1 ASN 21 H -0.00 0.17 -0.89 -0.55 8.53 7.26 1spsA1 ASN 21 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 1spsA1 ASN 21 HD22 0.00 0.12 0.02 -0.04 7.74 7.84 1spsA1 ASN 21 HA 0.00 0.05 0.49 -0.75 4.76 4.55 1spsA1 ASN 21 HB2 0.00 0.08 0.05 -0.04 2.88 2.98 1spsA1 ASN 21 HB3 -0.01 0.11 0.09 -0.04 2.79 2.95 1spsA1 PRO 22 HA -0.01 0.16 0.36 -0.51 4.44 4.45 1spsA1 PRO 22 HB2 -0.01 -0.01 0.07 -0.04 2.28 2.29 1spsA1 PRO 22 HB3 0.01 0.02 0.13 -0.04 2.02 2.13 1spsA1 PRO 22 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.98 1spsA1 PRO 22 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 1spsA1 PRO 22 HD2 0.00 0.02 0.26 -0.04 3.68 3.92 1spsA1 PRO 22 HD3 0.01 0.33 0.30 -0.04 3.65 4.24 1spsA1 GLU 23 H -0.01 0.06 -0.52 -0.55 8.60 7.58 1spsA1 GLU 23 HA -0.02 0.20 0.86 -0.75 4.29 4.58 1spsA1 GLU 23 HB2 -0.01 -0.01 0.11 -0.04 2.09 2.13 1spsA1 GLU 23 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.88 1spsA1 GLU 23 HG2 -0.01 -0.03 -0.08 -0.04 2.34 2.18 1spsA1 GLU 23 HG3 -0.01 0.06 -0.27 -0.04 2.34 2.08 1spsA1 ASN 24 H -0.02 0.38 -0.14 -0.55 8.53 8.21 1spsA1 ASN 24 HD21 -0.02 0.12 0.16 -0.04 7.03 7.26 1spsA1 ASN 24 HD22 -0.02 0.35 0.15 -0.04 7.74 8.18 1spsA1 ASN 24 HA -0.02 0.04 0.58 -0.75 4.76 4.61 1spsA1 ASN 24 HB2 -0.02 0.23 0.19 -0.04 2.88 3.24 1spsA1 ASN 24 HB3 -0.03 0.04 0.02 -0.04 2.79 2.78 1spsA1 PRO 25 HA -0.04 0.02 0.46 -0.51 4.44 4.37 1spsA1 PRO 25 HB2 -0.01 0.11 -0.14 -0.04 2.28 2.20 1spsA1 PRO 25 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 1spsA1 PRO 25 HG2 -0.00 0.02 -0.01 -0.04 2.03 2.01 1spsA1 PRO 25 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1spsA1 PRO 25 HD2 -0.02 0.03 0.10 -0.04 3.68 3.75 1spsA1 PRO 25 HD3 -0.02 0.18 0.28 -0.04 3.65 4.05 1spsA1 ARG 26 H -0.08 0.07 0.09 -0.55 8.46 7.99 1spsA1 ARG 26 HA -0.10 0.09 0.40 -0.75 4.34 3.97 1spsA1 ARG 26 HB2 -0.08 0.00 0.07 -0.04 1.90 1.85 1spsA1 ARG 26 HB3 -0.25 -0.02 0.12 -0.04 1.80 1.60 1spsA1 ARG 26 HG2 -0.75 0.05 -0.10 -0.04 1.67 0.83 1spsA1 ARG 26 HG3 -0.12 -0.08 0.06 -0.04 1.67 1.49 1spsA1 ARG 26 HD2 0.06 0.02 0.03 -0.04 3.22 3.29 1spsA1 ARG 26 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 1spsA1 GLY 27 H -0.12 0.62 0.32 -0.55 8.43 8.70 1spsA1 GLY 27 HA2 0.00 0.02 0.31 -0.51 4.01 3.84 1spsA1 GLY 27 HA3 -0.01 0.20 0.69 -0.51 4.01 4.38 1spsA1 THR 28 H -0.01 0.27 -0.07 -0.55 8.28 7.92 1spsA1 THR 28 HA 0.03 0.12 0.60 -0.75 4.39 4.38 1spsA1 THR 28 HB -0.03 -0.02 0.14 -0.04 4.32 4.37 1spsA1 THR 28 HG23 -0.08 -0.00 -0.10 -0.04 1.22 1.00 1spsA1 PHE 29 H -0.31 0.54 0.45 -0.55 8.34 8.47 1spsA1 PHE 29 HA -0.09 0.38 0.97 -0.75 4.62 5.13 1spsA1 PHE 29 HB2 -0.09 -0.07 0.02 -0.04 3.15 2.97 1spsA1 PHE 29 HB3 -0.07 0.07 -0.25 -0.04 3.06 2.78 1spsA1 PHE 29 HD2 -0.08 0.06 -0.10 -0.04 7.28 7.12 1spsA1 PHE 29 HE2 -0.25 -0.08 -0.23 -0.04 7.38 6.78 1spsA1 PHE 29 HZ -0.13 -0.02 -0.20 -0.04 7.32 6.93 1spsA1 LEU 30 H 0.06 0.43 0.36 -0.55 8.37 8.68 1spsA1 LEU 30 HA 0.04 0.15 0.60 -0.75 4.35 4.39 1spsA1 LEU 30 HB2 -0.76 0.02 0.13 -0.04 1.64 0.99 1spsA1 LEU 30 HB3 -0.68 0.14 0.00 -0.04 1.64 1.06 1spsA1 LEU 30 HG -0.25 0.02 -0.03 -0.04 1.64 1.34 1spsA1 LEU 30 HD13 -0.18 -0.04 -0.28 -0.04 0.93 0.38 1spsA1 LEU 30 HD23 -0.90 0.01 -0.11 -0.04 0.89 -0.15 1spsA1 VAL 31 H 0.30 0.73 0.42 -0.55 8.24 9.14 1spsA1 VAL 31 HA 0.15 0.34 1.10 -0.75 4.13 4.97 1spsA1 VAL 31 HB 0.65 -0.07 0.16 -0.04 2.12 2.82 1spsA1 VAL 31 HG13 0.18 0.00 0.01 -0.04 0.97 1.12 1spsA1 VAL 31 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.76 1spsA1 ARG 32 H 0.15 0.49 0.35 -0.55 8.46 8.90 1spsA1 ARG 32 HA -0.05 0.12 0.90 -0.75 4.34 4.57 1spsA1 ARG 32 HB2 0.04 -0.00 0.21 -0.04 1.90 2.11 1spsA1 ARG 32 HB3 0.03 -0.03 -0.16 -0.04 1.80 1.61 1spsA1 ARG 32 HG2 0.09 -0.05 -0.05 -0.04 1.67 1.63 1spsA1 ARG 32 HG3 0.07 0.29 -0.16 -0.04 1.67 1.84 1spsA1 ARG 32 HD2 0.03 0.18 -0.20 -0.04 3.22 3.20 1spsA1 ARG 32 HD3 0.03 -0.02 -0.18 -0.04 3.22 3.01 1spsA1 GLU 33 H 0.08 0.40 0.31 -0.55 8.60 8.85 1spsA1 GLU 33 HA 0.09 0.10 0.82 -0.75 4.29 4.55 1spsA1 GLU 33 HB2 0.06 -0.04 0.07 -0.04 2.09 2.14 1spsA1 GLU 33 HB3 -0.00 0.07 0.00 -0.04 1.99 2.01 1spsA1 GLU 33 HG2 0.19 0.03 -0.09 -0.04 2.34 2.42 1spsA1 GLU 33 HG3 0.25 -0.01 -0.24 -0.04 2.34 2.30 1spsA1 SER 34 H -0.06 0.52 0.31 -0.55 8.46 8.68 1spsA1 SER 34 HA 0.01 0.07 0.73 -0.75 4.49 4.54 1spsA1 SER 34 HB2 0.01 0.10 -0.12 -0.04 3.95 3.90 1spsA1 SER 34 HB3 -0.03 0.35 0.25 -0.04 3.93 4.46 1spsA1 GLU 35 H -0.02 0.18 0.13 -0.55 8.60 8.35 1spsA1 GLU 35 HA -0.01 0.14 0.47 -0.75 4.29 4.13 1spsA1 GLU 35 HB2 -0.03 -0.06 0.11 -0.04 2.09 2.07 1spsA1 GLU 35 HB3 -0.02 0.06 -0.01 -0.04 1.99 1.98 1spsA1 GLU 35 HG2 -0.01 0.09 -0.02 -0.04 2.34 2.37 1spsA1 GLU 35 HG3 -0.02 0.00 0.11 -0.04 2.34 2.39 1spsA1 THR 36 H -0.02 0.01 -0.14 -0.55 8.28 7.57 1spsA1 THR 36 HA -0.02 0.20 0.63 -0.75 4.39 4.44 1spsA1 THR 36 HB -0.03 -0.03 0.04 -0.04 4.32 4.26 1spsA1 THR 36 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.09 1spsA1 THR 37 H -0.02 0.08 -0.32 -0.55 8.28 7.48 1spsA1 THR 37 HA -0.01 0.21 0.89 -0.75 4.39 4.72 1spsA1 THR 37 HB -0.01 -0.04 0.07 -0.04 4.32 4.31 1spsA1 THR 37 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.04 1spsA1 LYS 38 H -0.01 0.20 0.06 -0.55 8.42 8.11 1spsA1 LYS 38 HA -0.04 0.01 0.63 -0.75 4.32 4.17 1spsA1 LYS 38 HB2 -0.01 0.01 0.16 -0.04 1.87 1.99 1spsA1 LYS 38 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 1spsA1 LYS 38 HG2 -0.02 0.03 -0.06 -0.04 1.46 1.37 1spsA1 LYS 38 HG3 -0.02 -0.08 -0.40 -0.04 1.46 0.92 1spsA1 LYS 38 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.61 1spsA1 LYS 38 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1spsA1 LYS 38 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.85 1spsA1 LYS 38 HE3 -0.01 0.21 -0.07 -0.04 2.99 3.08 1spsA1 GLY 39 H -0.08 0.21 0.27 -0.55 8.43 8.29 1spsA1 GLY 39 HA2 -0.06 -0.00 0.33 -0.51 4.01 3.77 1spsA1 GLY 39 HA3 -0.02 0.16 0.70 -0.51 4.01 4.33 1spsA1 ALA 40 H -0.07 0.33 -0.01 -0.55 8.40 8.11 1spsA1 ALA 40 HA 0.04 0.15 0.92 -0.75 4.34 4.69 1spsA1 ALA 40 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 1spsA1 TYR 41 H 0.32 0.45 0.31 -0.55 8.29 8.82 1spsA1 TYR 41 HA 0.11 0.08 1.10 -0.75 4.56 5.10 1spsA1 TYR 41 HB2 0.12 -0.06 0.11 -0.04 3.06 3.20 1spsA1 TYR 41 HB3 0.15 0.10 0.31 -0.04 2.98 3.50 1spsA1 TYR 41 HD2 0.29 0.10 -0.07 -0.04 7.15 7.42 1spsA1 TYR 41 HE2 0.36 0.00 -0.07 -0.04 6.85 7.11 1spsA1 CYS 42 H 0.28 0.54 0.29 -0.55 8.50 9.06 1spsA1 CYS 42 HA 0.13 0.24 0.86 -0.75 4.58 5.06 1spsA1 CYS 42 HB2 0.08 0.02 -0.36 -0.04 2.97 2.67 1spsA1 CYS 42 HB3 0.11 0.02 -0.19 -0.04 2.97 2.88 1spsA1 LEU 43 H 0.13 0.61 0.32 -0.55 8.37 8.88 1spsA1 LEU 43 HA 0.06 0.25 1.00 -0.75 4.35 4.91 1spsA1 LEU 43 HB2 -0.05 -0.05 -0.01 -0.04 1.64 1.49 1spsA1 LEU 43 HB3 0.04 -0.03 0.20 -0.04 1.64 1.80 1spsA1 LEU 43 HG -0.05 0.02 -0.22 -0.04 1.64 1.35 1spsA1 LEU 43 HD13 -0.16 0.03 -0.09 -0.04 0.93 0.66 1spsA1 LEU 43 HD23 -0.39 -0.01 -0.08 -0.04 0.89 0.37 1spsA1 SER 44 H 0.05 0.58 0.27 -0.55 8.46 8.82 1spsA1 SER 44 HA -0.13 0.28 1.08 -0.75 4.49 4.96 1spsA1 SER 44 HB2 -0.05 -0.00 0.12 -0.04 3.95 3.98 1spsA1 SER 44 HB3 -0.23 0.04 -0.06 -0.04 3.93 3.64 1spsA1 VAL 45 H -0.06 0.61 0.32 -0.55 8.24 8.56 1spsA1 VAL 45 HA 0.05 0.33 0.93 -0.75 4.13 4.69 1spsA1 VAL 45 HB 0.08 -0.14 0.04 -0.04 2.12 2.07 1spsA1 VAL 45 HG13 0.05 0.06 -0.08 -0.04 0.97 0.97 1spsA1 VAL 45 HG23 0.06 0.00 -0.12 -0.04 0.95 0.85 1spsA1 SER 46 H -0.00 0.64 0.28 -0.55 8.46 8.83 1spsA1 SER 46 HA -0.04 0.21 1.19 -0.75 4.49 5.09 1spsA1 SER 46 HB2 -0.01 0.09 0.11 -0.04 3.95 4.09 1spsA1 SER 46 HB3 -0.03 -0.01 0.07 -0.04 3.93 3.92 1spsA1 ASP 47 H -0.01 0.69 0.32 -0.55 8.40 8.85 1spsA1 ASP 47 HA -0.01 0.11 0.76 -0.75 4.63 4.74 1spsA1 ASP 47 HB2 0.00 -0.02 -0.28 -0.04 2.71 2.38 1spsA1 ASP 47 HB3 -0.01 -0.01 -0.10 -0.04 2.70 2.54 1spsA1 PHE 48 H 0.09 0.22 -0.02 -0.55 8.34 8.07 1spsA1 PHE 48 HA -0.02 0.28 0.64 -0.75 4.62 4.76 1spsA1 PHE 48 HB2 -0.03 0.08 -0.10 -0.04 3.15 3.05 1spsA1 PHE 48 HB3 -0.02 -0.04 0.10 -0.04 3.06 3.06 1spsA1 PHE 48 HD2 -0.01 -0.00 -0.16 -0.04 7.28 7.07 1spsA1 PHE 48 HE2 -0.00 -0.04 -0.06 -0.04 7.38 7.23 1spsA1 PHE 48 HZ -0.00 -0.04 -0.04 -0.04 7.32 7.20 1spsA1 ASP 49 H -0.27 0.37 -0.07 -0.55 8.40 7.89 1spsA1 ASP 49 HA -0.15 0.10 0.81 -0.75 4.63 4.64 1spsA1 ASP 49 HB2 -0.09 -0.01 0.06 -0.04 2.71 2.63 1spsA1 ASP 49 HB3 -0.18 0.05 0.12 -0.04 2.70 2.65 1spsA1 ASN 50 H -0.16 0.13 0.10 -0.55 8.53 8.04 1spsA1 ASN 50 HD21 0.08 0.01 0.03 -0.04 7.03 7.11 1spsA1 ASN 50 HD22 0.14 0.03 0.04 -0.04 7.74 7.90 1spsA1 ASN 50 HA -0.41 0.07 0.49 -0.75 4.76 4.16 1spsA1 ASN 50 HB2 0.13 0.05 0.13 -0.04 2.88 3.14 1spsA1 ASN 50 HB3 -0.01 0.01 0.06 -0.04 2.79 2.81 1spsA1 ALA 51 H -0.06 0.13 0.08 -0.55 8.40 8.01 1spsA1 ALA 51 HA -0.04 0.00 0.39 -0.75 4.34 3.93 1spsA1 ALA 51 HB3 -0.06 0.04 0.02 -0.04 1.41 1.37 1spsA1 LYS 52 H -0.19 0.49 -0.44 -0.55 8.42 7.73 1spsA1 LYS 52 HA -0.07 0.17 0.93 -0.75 4.32 4.59 1spsA1 LYS 52 HB2 -0.13 -0.01 0.05 -0.04 1.87 1.74 1spsA1 LYS 52 HB3 -0.10 0.07 -0.10 -0.04 1.79 1.62 1spsA1 LYS 52 HG2 -0.06 -0.04 -0.01 -0.04 1.46 1.30 1spsA1 LYS 52 HG3 -0.05 -0.01 0.04 -0.04 1.46 1.40 1spsA1 LYS 52 HD2 -0.06 -0.05 -0.30 -0.04 1.69 1.23 1spsA1 LYS 52 HD3 -0.04 -0.05 -0.05 -0.04 1.68 1.50 1spsA1 LYS 52 HE2 -0.03 -0.05 0.03 -0.04 2.99 2.89 1spsA1 LYS 52 HE3 -0.04 0.18 0.14 -0.04 2.99 3.22 1spsA1 GLY 53 H -0.35 0.19 -0.03 -0.55 8.43 7.70 1spsA1 GLY 53 HA2 -0.37 -0.04 0.25 -0.51 4.01 3.34 1spsA1 GLY 53 HA3 -0.04 0.08 0.47 -0.51 4.01 4.02 1spsA1 LEU 54 H 0.18 0.05 0.14 -0.55 8.37 8.19 1spsA1 LEU 54 HA 0.15 0.18 0.62 -0.75 4.35 4.55 1spsA1 LEU 54 HB2 0.08 -0.07 0.17 -0.04 1.64 1.78 1spsA1 LEU 54 HB3 0.05 0.04 -0.06 -0.04 1.64 1.62 1spsA1 LEU 54 HG 0.06 0.10 -0.04 -0.04 1.64 1.72 1spsA1 LEU 54 HD13 0.22 -0.01 0.01 -0.04 0.93 1.10 1spsA1 LEU 54 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1spsA1 ASN 55 H 0.01 0.57 0.41 -0.55 8.53 8.98 1spsA1 ASN 55 HD21 -0.06 -0.15 -0.28 -0.04 7.03 6.50 1spsA1 ASN 55 HD22 -0.06 0.25 -0.21 -0.04 7.74 7.68 1spsA1 ASN 55 HA -0.02 0.13 0.56 -0.75 4.76 4.68 1spsA1 ASN 55 HB2 -0.04 -0.09 0.10 -0.04 2.88 2.82 1spsA1 ASN 55 HB3 -0.05 0.22 -0.30 -0.04 2.79 2.63 1spsA1 VAL 56 H -0.05 0.23 0.14 -0.55 8.24 8.02 1spsA1 VAL 56 HA -0.10 0.32 1.02 -0.75 4.13 4.62 1spsA1 VAL 56 HB -0.08 -0.08 0.05 -0.04 2.12 1.97 1spsA1 VAL 56 HG13 -0.42 -0.01 -0.27 -0.04 0.97 0.22 1spsA1 VAL 56 HG23 -0.05 0.00 -0.30 -0.04 0.95 0.55 1spsA1 LYS 57 H -0.12 0.64 0.30 -0.55 8.42 8.68 1spsA1 LYS 57 HA -0.18 0.13 0.92 -0.75 4.32 4.43 1spsA1 LYS 57 HB2 -0.07 -0.03 0.11 -0.04 1.87 1.84 1spsA1 LYS 57 HB3 -0.34 0.02 0.08 -0.04 1.79 1.51 1spsA1 LYS 57 HG2 -0.05 -0.04 -0.15 -0.04 1.46 1.17 1spsA1 LYS 57 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.37 1spsA1 LYS 57 HD2 -0.09 0.01 0.00 -0.04 1.69 1.57 1spsA1 LYS 57 HD3 -0.08 0.05 -0.10 -0.04 1.68 1.51 1spsA1 LYS 57 HE2 -0.03 -0.04 -0.17 -0.04 2.99 2.72 1spsA1 LYS 57 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1spsA1 HIS 58 H -0.18 0.20 0.19 -0.55 8.41 8.08 1spsA1 HIS 58 HA -0.04 0.28 1.04 -0.75 4.63 5.15 1spsA1 HIS 58 HB2 -0.09 -0.02 0.08 -0.04 3.26 3.20 1spsA1 HIS 58 HB3 -0.04 -0.04 -0.07 -0.04 3.20 3.01 1spsA1 HIS 58 HD2 -0.06 0.05 -0.08 -0.04 6.97 6.84 1spsA1 HIS 58 HE1 -0.03 -0.00 -0.07 -0.04 7.75 7.61 1spsA1 TYR 59 H 0.17 0.47 0.30 -0.55 8.29 8.68 1spsA1 TYR 59 HA 0.00 0.22 1.07 -0.75 4.56 5.10 1spsA1 TYR 59 HB2 -0.07 -0.05 0.13 -0.04 3.06 3.03 1spsA1 TYR 59 HB3 -0.05 0.04 -0.03 -0.04 2.98 2.90 1spsA1 TYR 59 HD2 -0.06 0.10 -0.03 -0.04 7.15 7.11 1spsA1 TYR 59 HE2 -0.06 0.04 -0.04 -0.04 6.85 6.75 1spsA1 LYS 60 H 0.08 0.19 0.17 -0.55 8.42 8.31 1spsA1 LYS 60 HA 0.08 0.14 0.69 -0.75 4.32 4.48 1spsA1 LYS 60 HB2 0.02 -0.05 0.06 -0.04 1.87 1.86 1spsA1 LYS 60 HB3 0.01 0.01 0.15 -0.04 1.79 1.92 1spsA1 LYS 60 HG2 0.01 -0.01 -0.33 -0.04 1.46 1.08 1spsA1 LYS 60 HG3 0.04 0.12 -0.03 -0.04 1.46 1.54 1spsA1 LYS 60 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.61 1spsA1 LYS 60 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1spsA1 LYS 60 HE2 0.00 -0.07 -0.06 -0.04 2.99 2.82 1spsA1 LYS 60 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 1spsA1 ILE 61 H 0.12 0.51 0.14 -0.55 8.25 8.47 1spsA1 ILE 61 HA 0.03 0.26 0.74 -0.75 4.18 4.46 1spsA1 ILE 61 HB 0.23 -0.11 0.01 -0.04 1.89 1.98 1spsA1 ILE 61 HG12 0.04 0.00 -0.20 -0.04 1.49 1.30 1spsA1 ILE 61 HG13 0.08 0.05 -0.27 -0.04 1.21 1.02 1spsA1 ILE 61 HG23 0.23 -0.02 -0.12 -0.04 0.93 0.98 1spsA1 ILE 61 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.63 1spsA1 ARG 62 H -0.24 0.51 0.22 -0.55 8.46 8.39 1spsA1 ARG 62 HA 0.01 0.06 0.74 -0.75 4.34 4.40 1spsA1 ARG 62 HB2 -0.77 0.01 0.05 -0.04 1.90 1.15 1spsA1 ARG 62 HB3 -0.06 0.04 0.04 -0.04 1.80 1.78 1spsA1 ARG 62 HG2 -0.13 -0.01 -0.13 -0.04 1.67 1.36 1spsA1 ARG 62 HG3 -0.17 0.03 -0.02 -0.04 1.67 1.47 1spsA1 ARG 62 HD2 -0.00 0.02 -0.01 -0.04 3.22 3.19 1spsA1 ARG 62 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.15 1spsA1 LYS 63 H 0.06 0.16 0.17 -0.55 8.42 8.25 1spsA1 LYS 63 HA -0.04 0.28 1.12 -0.75 4.32 4.93 1spsA1 LYS 63 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.82 1spsA1 LYS 63 HB3 -0.05 0.00 0.04 -0.04 1.79 1.74 1spsA1 LYS 63 HG2 -0.30 0.11 0.03 -0.04 1.46 1.26 1spsA1 LYS 63 HG3 -1.10 -0.01 -0.15 -0.04 1.46 0.16 1spsA1 LYS 63 HD2 -0.39 -0.05 -0.07 -0.04 1.69 1.14 1spsA1 LYS 63 HD3 -0.11 0.01 -0.05 -0.04 1.68 1.49 1spsA1 LYS 63 HE2 -0.57 -0.00 -0.23 -0.04 2.99 2.14 1spsA1 LYS 63 HE3 -0.11 -0.02 -0.06 -0.04 2.99 2.76 1spsA1 LEU 64 H -0.06 0.55 0.34 -0.55 8.37 8.65 1spsA1 LEU 64 HA 0.04 0.24 0.95 -0.75 4.35 4.83 1spsA1 LEU 64 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.65 1spsA1 LEU 64 HB3 -0.03 -0.22 0.08 -0.04 1.64 1.43 1spsA1 LEU 64 HG -0.08 0.01 -0.02 -0.04 1.64 1.51 1spsA1 LEU 64 HD13 0.10 0.02 -0.14 -0.04 0.93 0.87 1spsA1 LEU 64 HD23 -0.16 0.03 -0.16 -0.04 0.89 0.55 1spsA1 ASP 65 H -0.01 0.21 0.16 -0.55 8.40 8.22 1spsA1 ASP 65 HA -0.02 0.16 0.48 -0.75 4.63 4.49 1spsA1 ASP 65 HB2 -0.01 -0.01 0.13 -0.04 2.71 2.78 1spsA1 ASP 65 HB3 -0.01 0.06 0.09 -0.04 2.70 2.80 1spsA1 SER 66 H -0.03 0.01 -0.24 -0.55 8.46 7.66 1spsA1 SER 66 HA -0.02 0.14 0.48 -0.75 4.49 4.33 1spsA1 SER 66 HB2 -0.03 0.06 0.05 -0.04 3.95 3.99 1spsA1 SER 66 HB3 -0.03 0.00 0.05 -0.04 3.93 3.91 1spsA1 GLY 67 H -0.06 0.20 -0.68 -0.55 8.43 7.35 1spsA1 GLY 67 HA2 -0.10 0.06 0.24 -0.51 4.01 3.70 1spsA1 GLY 67 HA3 -0.04 0.10 0.41 -0.51 4.01 3.98 1spsA1 GLY 68 H -0.11 0.05 0.12 -0.55 8.43 7.95 1spsA1 GLY 68 HA2 0.04 0.26 0.95 -0.51 4.01 4.74 1spsA1 GLY 68 HA3 0.00 -0.00 0.13 -0.51 4.01 3.63 1spsA1 PHE 69 H 0.36 0.73 0.36 -0.55 8.34 9.24 1spsA1 PHE 69 HA 0.21 0.35 0.99 -0.75 4.62 5.41 1spsA1 PHE 69 HB2 0.20 -0.07 -0.03 -0.04 3.15 3.22 1spsA1 PHE 69 HB3 0.16 0.02 -0.02 -0.04 3.06 3.17 1spsA1 PHE 69 HD2 0.15 0.05 -0.27 -0.04 7.28 7.16 1spsA1 PHE 69 HE2 0.20 0.08 -0.09 -0.04 7.38 7.54 1spsA1 PHE 69 HZ 0.09 0.03 -0.05 -0.04 7.32 7.34 1spsA1 TYR 70 H 0.26 0.63 0.30 -0.55 8.29 8.93 1spsA1 TYR 70 HA 0.30 0.07 0.49 -0.75 4.56 4.66 1spsA1 TYR 70 HB2 0.06 -0.22 0.17 -0.04 3.06 3.02 1spsA1 TYR 70 HB3 0.03 0.09 -0.09 -0.04 2.98 2.97 1spsA1 TYR 70 HD2 0.05 -0.10 -0.44 -0.04 7.15 6.62 1spsA1 TYR 70 HE2 0.03 0.05 -0.32 -0.04 6.85 6.57 1spsA1 ILE 71 H 0.30 0.09 0.23 -0.55 8.25 8.33 1spsA1 ILE 71 HA -0.03 0.37 0.99 -0.75 4.18 4.76 1spsA1 ILE 71 HB 0.08 -0.03 0.13 -0.04 1.89 2.03 1spsA1 ILE 71 HG12 0.01 0.10 -0.22 -0.04 1.49 1.33 1spsA1 ILE 71 HG13 0.08 -0.12 -0.17 -0.04 1.21 0.96 1spsA1 ILE 71 HG23 0.02 0.02 -0.04 -0.04 0.93 0.89 1spsA1 ILE 71 HD13 -0.37 0.01 -0.08 -0.04 0.88 0.40 1spsA1 THR 72 H 0.27 -0.08 0.23 -0.55 8.28 8.14 1spsA1 THR 72 HA 0.19 0.30 0.94 -0.75 4.39 5.06 1spsA1 THR 72 HB 0.13 0.10 -0.02 -0.04 4.32 4.49 1spsA1 THR 72 HG23 0.18 -0.04 0.13 -0.04 1.22 1.45 1spsA1 SER 73 H 0.22 0.18 0.05 -0.55 8.46 8.36 1spsA1 SER 73 HA -0.40 0.01 0.15 -0.75 4.49 3.49 1spsA1 SER 73 HB2 -0.02 0.07 0.16 -0.04 3.95 4.12 1spsA1 SER 73 HB3 -0.17 -0.02 -0.09 -0.04 3.93 3.60 1spsA1 ARG 74 H 0.01 0.20 -0.55 -0.55 8.46 7.57 1spsA1 ARG 74 HA -0.06 0.14 0.56 -0.75 4.34 4.23 1spsA1 ARG 74 HB2 -0.00 -0.02 0.00 -0.04 1.90 1.84 1spsA1 ARG 74 HB3 -0.02 0.04 0.05 -0.04 1.80 1.83 1spsA1 ARG 74 HG2 0.01 0.04 0.00 -0.04 1.67 1.67 1spsA1 ARG 74 HG3 0.03 0.03 -0.05 -0.04 1.67 1.64 1spsA1 ARG 74 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1spsA1 ARG 74 HD3 0.04 0.04 -0.00 -0.04 3.22 3.26 1spsA1 THR 75 H -0.02 -0.03 -0.03 -0.55 8.28 7.65 1spsA1 THR 75 HA -0.27 0.25 0.72 -0.75 4.39 4.33 1spsA1 THR 75 HB -0.18 -0.09 0.07 -0.04 4.32 4.08 1spsA1 THR 75 HG23 -0.67 0.04 -0.04 -0.04 1.22 0.51 1spsA1 GLN 76 H -0.45 0.28 0.14 -0.55 8.47 7.90 1spsA1 GLN 76 HE21 -0.26 -0.06 -0.06 -0.04 6.97 6.56 1spsA1 GLN 76 HE22 -0.32 0.11 -0.02 -0.04 7.69 7.41 1spsA1 GLN 76 HA -0.30 0.23 0.99 -0.75 4.36 4.54 1spsA1 GLN 76 HB2 -0.20 0.02 -0.02 -0.04 2.15 1.90 1spsA1 GLN 76 HB3 -0.11 -0.01 -0.05 -0.04 2.02 1.81 1spsA1 GLN 76 HG2 -0.15 -0.02 -0.19 -0.04 2.40 2.00 1spsA1 GLN 76 HG3 -0.21 -0.05 -0.65 -0.04 2.39 1.44 1spsA1 PHE 77 H 0.05 0.66 0.34 -0.55 8.34 8.84 1spsA1 PHE 77 HA -0.01 0.21 0.90 -0.75 4.62 4.97 1spsA1 PHE 77 HB2 0.08 -0.01 0.04 -0.04 3.15 3.22 1spsA1 PHE 77 HB3 0.00 -0.07 0.07 -0.04 3.06 3.03 1spsA1 PHE 77 HD2 -0.04 0.03 -0.14 -0.04 7.28 7.09 1spsA1 PHE 77 HE2 -0.55 -0.02 -0.08 -0.04 7.38 6.69 1spsA1 PHE 77 HZ -0.82 0.05 -0.09 -0.04 7.32 6.42 1spsA1 SER 78 H 0.17 0.19 0.18 -0.55 8.46 8.46 1spsA1 SER 78 HA 0.16 0.23 0.77 -0.75 4.49 4.90 1spsA1 SER 78 HB2 0.10 0.07 0.20 -0.04 3.95 4.28 1spsA1 SER 78 HB3 0.07 0.05 0.11 -0.04 3.93 4.11 1spsA1 SER 79 H 0.29 0.11 -0.49 -0.55 8.46 7.82 1spsA1 SER 79 HA 0.15 0.18 0.71 -0.75 4.49 4.77 1spsA1 SER 79 HB2 0.12 0.18 -0.41 -0.04 3.95 3.80 1spsA1 SER 79 HB3 0.10 -0.09 0.05 -0.04 3.93 3.95 1spsA1 LEU 80 H -0.25 0.29 0.14 -0.55 8.37 8.00 1spsA1 LEU 80 HA -0.32 0.12 0.60 -0.75 4.35 3.99 1spsA1 LEU 80 HB2 -0.06 0.01 0.07 -0.04 1.64 1.62 1spsA1 LEU 80 HB3 -0.19 0.04 0.01 -0.04 1.64 1.46 1spsA1 LEU 80 HG -1.28 0.02 0.03 -0.04 1.64 0.37 1spsA1 LEU 80 HD13 -0.53 0.02 -0.02 -0.04 0.93 0.36 1spsA1 LEU 80 HD23 -0.64 0.01 -0.04 -0.04 0.89 0.18 1spsA1 GLN 81 H 0.11 0.13 -0.07 -0.55 8.47 8.10 1spsA1 GLN 81 HE21 0.02 0.02 0.04 -0.04 6.97 7.01 1spsA1 GLN 81 HE22 0.05 0.05 0.02 -0.04 7.69 7.77 1spsA1 GLN 81 HA 0.23 0.13 0.42 -0.75 4.36 4.38 1spsA1 GLN 81 HB2 0.21 0.07 0.02 -0.04 2.15 2.41 1spsA1 GLN 81 HB3 0.48 0.09 0.10 -0.04 2.02 2.65 1spsA1 GLN 81 HG2 0.10 -0.08 -0.01 -0.04 2.40 2.37 1spsA1 GLN 81 HG3 0.11 0.13 0.00 -0.04 2.39 2.60 1spsA1 GLN 82 H 0.01 -0.00 -0.62 -0.55 8.47 7.31 1spsA1 GLN 82 HE21 0.09 0.05 0.07 -0.04 6.97 7.14 1spsA1 GLN 82 HE22 0.19 0.04 0.00 -0.04 7.69 7.88 1spsA1 GLN 82 HA -0.00 0.13 0.29 -0.75 4.36 4.02 1spsA1 GLN 82 HB2 0.08 -0.04 0.07 -0.04 2.15 2.22 1spsA1 GLN 82 HB3 0.11 0.03 0.11 -0.04 2.02 2.24 1spsA1 GLN 82 HG2 0.14 0.04 -0.06 -0.04 2.40 2.48 1spsA1 GLN 82 HG3 0.09 0.05 0.03 -0.04 2.39 2.51 1spsA1 LEU 83 H -0.25 0.32 -0.12 -0.55 8.37 7.77 1spsA1 LEU 83 HA -1.62 0.03 0.36 -0.75 4.35 2.37 1spsA1 LEU 83 HB2 -0.42 0.01 0.10 -0.04 1.64 1.29 1spsA1 LEU 83 HB3 -0.37 0.12 0.13 -0.04 1.64 1.48 1spsA1 LEU 83 HG -0.39 -0.01 -0.06 -0.04 1.64 1.14 1spsA1 LEU 83 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.85 1spsA1 LEU 83 HD23 -0.22 0.02 -0.28 -0.04 0.89 0.37 1spsA1 VAL 84 H -0.42 0.49 -0.25 -0.55 8.24 7.51 1spsA1 VAL 84 HA -0.50 0.04 0.39 -0.75 4.13 3.31 1spsA1 VAL 84 HB -0.59 0.09 0.10 -0.04 2.12 1.67 1spsA1 VAL 84 HG13 -0.68 0.01 -0.18 -0.04 0.97 0.07 1spsA1 VAL 84 HG23 -1.28 -0.01 -0.07 -0.04 0.95 -0.46 1spsA1 ALA 85 H -0.19 0.47 -0.16 -0.55 8.40 7.98 1spsA1 ALA 85 HA -0.12 0.03 0.23 -0.75 4.34 3.73 1spsA1 ALA 85 HB3 -0.04 0.04 0.11 -0.04 1.41 1.47 1spsA1 TYR 86 H -0.18 0.42 -0.35 -0.55 8.29 7.63 1spsA1 TYR 86 HA -0.29 0.02 0.37 -0.75 4.56 3.91 1spsA1 TYR 86 HB2 -0.19 0.01 0.07 -0.04 3.06 2.91 1spsA1 TYR 86 HB3 -0.72 0.06 0.16 -0.04 2.98 2.44 1spsA1 TYR 86 HD2 -0.62 0.02 -0.11 -0.04 7.15 6.40 1spsA1 TYR 86 HE2 0.01 0.01 -0.05 -0.04 6.85 6.78 1spsA1 TYR 87 H -0.27 0.57 0.04 -0.55 8.29 8.08 1spsA1 TYR 87 HA -0.16 0.18 0.43 -0.75 4.56 4.25 1spsA1 TYR 87 HB2 -0.33 0.12 0.11 -0.04 3.06 2.91 1spsA1 TYR 87 HB3 -0.26 -0.07 0.09 -0.04 2.98 2.70 1spsA1 TYR 87 HD2 -0.19 0.08 -0.01 -0.04 7.15 6.98 1spsA1 TYR 87 HE2 0.03 0.01 -0.04 -0.04 6.85 6.80 1spsA1 SER 88 H -0.22 0.30 -0.72 -0.55 8.46 7.27 1spsA1 SER 88 HA -0.13 0.15 0.78 -0.75 4.49 4.53 1spsA1 SER 88 HB2 -0.14 0.15 -0.01 -0.04 3.95 3.91 1spsA1 SER 88 HB3 -0.08 -0.02 -0.04 -0.04 3.93 3.76 1spsA1 LYS 89 H -0.38 0.37 -0.02 -0.55 8.42 7.84 1spsA1 LYS 89 HA -0.18 0.11 0.74 -0.75 4.32 4.23 1spsA1 LYS 89 HB2 -0.43 0.16 0.25 -0.04 1.87 1.82 1spsA1 LYS 89 HB3 -0.69 -0.05 0.06 -0.04 1.79 1.07 1spsA1 LYS 89 HG2 -0.14 -0.06 0.03 -0.04 1.46 1.26 1spsA1 LYS 89 HG3 -0.12 -0.05 0.07 -0.04 1.46 1.33 1spsA1 LYS 89 HD2 -0.12 0.09 -0.17 -0.04 1.69 1.44 1spsA1 LYS 89 HD3 -0.10 -0.01 -0.03 -0.04 1.68 1.50 1spsA1 LYS 89 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1spsA1 LYS 89 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.86 1spsA1 HIS 90 H -0.66 0.47 -0.01 -0.55 8.41 7.66 1spsA1 HIS 90 HA -0.11 0.09 0.55 -0.75 4.63 4.40 1spsA1 HIS 90 HB2 -0.14 -0.14 -0.07 -0.04 3.26 2.88 1spsA1 HIS 90 HB3 -0.13 0.09 0.04 -0.04 3.20 3.15 1spsA1 HIS 90 HD2 -0.75 -0.03 -0.02 -0.04 6.97 6.13 1spsA1 HIS 90 HE1 -0.24 -0.01 -0.02 -0.04 7.75 7.44 1spsA1 ALA 91 H -0.01 0.17 0.03 -0.55 8.40 8.05 1spsA1 ALA 91 HA 0.08 0.15 0.25 -0.75 4.34 4.07 1spsA1 ALA 91 HB3 -0.02 0.02 -0.10 -0.04 1.41 1.27 1spsA1 ASP 92 H 0.07 0.06 -0.30 -0.55 8.40 7.69 1spsA1 ASP 92 HA 0.07 0.02 0.27 -0.75 4.63 4.24 1spsA1 ASP 92 HB2 0.07 0.01 -0.06 -0.04 2.71 2.69 1spsA1 ASP 92 HB3 0.30 0.13 -0.21 -0.04 2.70 2.88 1spsA1 GLY 93 H 0.06 0.11 -0.36 -0.55 8.43 7.69 1spsA1 GLY 93 HA2 0.06 -0.02 0.23 -0.51 4.01 3.77 1spsA1 GLY 93 HA3 0.08 0.15 0.71 -0.51 4.01 4.44 1spsA1 LEU 94 H 0.02 0.61 -0.29 -0.55 8.37 8.17 1spsA1 LEU 94 HA -0.23 0.02 0.45 -0.75 4.35 3.83 1spsA1 LEU 94 HB2 -0.17 0.38 0.13 -0.04 1.64 1.95 1spsA1 LEU 94 HB3 -0.11 -0.03 -0.17 -0.04 1.64 1.29 1spsA1 LEU 94 HG -0.49 -0.07 0.05 -0.04 1.64 1.08 1spsA1 LEU 94 HD13 -1.21 -0.01 -0.02 -0.04 0.93 -0.34 1spsA1 LEU 94 HD23 -0.52 0.04 -0.00 -0.04 0.89 0.37 1spsA1 CYS 95 H 0.15 0.12 0.12 -0.55 8.50 8.34 1spsA1 CYS 95 HA 0.09 0.09 0.30 -0.75 4.58 4.30 1spsA1 CYS 95 HB2 0.09 -0.01 0.05 -0.04 2.97 3.06 1spsA1 CYS 95 HB3 0.15 -0.01 0.10 -0.04 2.97 3.17 1spsA1 HIS 96 H 0.07 0.12 -0.38 -0.55 8.41 7.68 1spsA1 HIS 96 HA 0.01 0.05 0.54 -0.75 4.63 4.49 1spsA1 HIS 96 HB2 0.03 0.01 -0.39 -0.04 3.26 2.86 1spsA1 HIS 96 HB3 0.02 0.01 -0.17 -0.04 3.20 3.02 1spsA1 HIS 96 HD2 0.04 -0.01 0.00 -0.04 6.97 6.95 1spsA1 HIS 96 HE1 0.02 0.02 -0.08 -0.04 7.75 7.67 1spsA1 ARG 97 H -0.32 0.05 0.06 -0.55 8.46 7.70 1spsA1 ARG 97 HA -0.02 0.09 0.34 -0.75 4.34 4.00 1spsA1 ARG 97 HB2 -0.07 0.06 -0.14 -0.04 1.90 1.71 1spsA1 ARG 97 HB3 -0.11 -0.21 0.08 -0.04 1.80 1.52 1spsA1 ARG 97 HG2 -0.07 -0.11 -0.12 -0.04 1.67 1.32 1spsA1 ARG 97 HG3 0.00 0.26 -0.50 -0.04 1.67 1.39 1spsA1 ARG 97 HD2 -0.08 0.02 -0.36 -0.04 3.22 2.76 1spsA1 ARG 97 HD3 -0.07 -0.14 -0.08 -0.04 3.22 2.89 1spsA1 LEU 98 H -0.09 0.65 0.29 -0.55 8.37 8.67 1spsA1 LEU 98 HA 0.03 0.21 0.59 -0.75 4.35 4.42 1spsA1 LEU 98 HB2 -0.39 -0.02 -0.07 -0.04 1.64 1.11 1spsA1 LEU 98 HB3 -0.90 -0.05 -0.03 -0.04 1.64 0.63 1spsA1 LEU 98 HG -0.29 0.05 -0.06 -0.04 1.64 1.30 1spsA1 LEU 98 HD13 -1.12 -0.01 -0.11 -0.04 0.93 -0.35 1spsA1 LEU 98 HD23 -0.27 0.01 -0.12 -0.04 0.89 0.46 1spsA1 THR 99 H 0.21 0.56 0.19 -0.55 8.28 8.68 1spsA1 THR 99 HA 0.10 0.24 1.00 -0.75 4.39 4.98 1spsA1 THR 99 HB 0.08 -0.08 0.07 -0.04 4.32 4.35 1spsA1 THR 99 HG23 0.19 0.03 -0.15 -0.04 1.22 1.24 1spsA1 ASN 100 H 0.39 0.18 -0.00 -0.55 8.53 8.55 1spsA1 ASN 100 HD21 -0.02 0.01 -0.07 -0.04 7.03 6.92 1spsA1 ASN 100 HD22 -0.04 -0.09 -0.23 -0.04 7.74 7.34 1spsA1 ASN 100 HA 0.04 0.08 0.76 -0.75 4.76 4.89 1spsA1 ASN 100 HB2 0.04 0.02 -0.81 -0.04 2.88 2.09 1spsA1 ASN 100 HB3 -0.00 -0.09 -0.12 -0.04 2.79 2.53 1spsA1 VAL 101 H -0.08 0.16 0.12 -0.55 8.24 7.90 1spsA1 VAL 101 HA -0.82 0.14 0.72 -0.75 4.13 3.41 1spsA1 VAL 101 HB -0.01 -0.02 0.09 -0.04 2.12 2.13 1spsA1 VAL 101 HG13 0.05 0.03 -0.26 -0.04 0.97 0.75 1spsA1 VAL 101 HG23 0.11 -0.02 -0.06 -0.04 0.95 0.94 1spsA1 CYS 102 H -0.32 0.52 0.32 -0.55 8.50 8.47 1spsA1 CYS 102 HA -0.06 0.06 0.32 -0.75 4.58 4.15 1spsA1 CYS 102 HB2 -0.19 -0.04 0.01 -0.04 2.97 2.70 1spsA1 CYS 102 HB3 -0.25 -0.06 0.06 -0.04 2.97 2.68 1spsA1 PRO 103 HA 0.05 -0.09 0.57 -0.51 4.44 4.46 1spsA1 PRO 103 HB2 0.02 0.00 -0.03 -0.04 2.28 2.23 1spsA1 PRO 103 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1spsA1 PRO 103 HG2 0.03 0.07 0.14 -0.04 2.03 2.23 1spsA1 PRO 103 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 1spsA1 PRO 103 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1spsA1 PRO 103 HD3 -0.01 0.14 0.17 -0.04 3.65 3.92 1spsA1 THR 104 H 0.03 0.10 0.12 -0.55 8.28 7.99 1spsA1 THR 104 HA 0.00 0.02 0.09 -0.75 4.39 3.75 1spsA1 THR 104 HB 0.12 0.13 -0.02 -0.04 4.32 4.52 1spsA1 THR 104 HG23 -0.13 -0.02 0.01 -0.04 1.22 1.05